Entering Gaussian System, Link 0=g03 Input=pAgAZ00n2xyz.gjf Output=pAgAZ00n2xyz.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-3657.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 3658. 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 17-Jul-2008 ****************************************** %chk=pAgAZ00n2xyz.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------- #p b3lyp/lanl2dz Opt freq=raman Pop(Regular) Geom(PrintInputOrient) ------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=2110,17=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; 6/28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=2110/2; 6/19=2,28=1/1; 99//99; 2/9=2110/2; 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//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=2110/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Jul 17 08:25:00 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l101.exe) ------------ pAgAZ00n2xyz ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ag 0 x1 y1 z1 N 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 C 0 x6 y6 z6 C 0 x7 y7 z7 H 0 x8 y8 z8 H 0 x9 y9 z9 H 0 x10 y10 z10 H 0 x11 y11 z11 H 0 x12 y12 z12 Ag 0 x13 y13 z13 Ag 0 x14 y14 z14 Ag 0 x15 y15 z15 Ag 0 x16 y16 z16 Ag 0 x17 y17 z17 Ag 0 x18 y18 z18 Ag 0 x19 y19 z19 Ag 0 x20 y20 z20 Ag 0 x21 y21 z21 Variables: x1 -0.00038 y1 0.01461 z1 -0.24852 x2 -0.00015 y2 -0.00354 z2 2.35421 x3 1.16574 y3 -0.00808 z3 3.04086 x4 -1.16598 y4 -0.00677 z4 3.04104 x5 1.21173 y5 -0.01623 z5 4.44724 x6 -1.2118 y6 -0.01487 z6 4.44745 x7 0.00001 y7 -0.01976 z7 5.1609 x8 2.07815 y8 -0.00507 z8 2.44811 x9 -2.07848 y9 -0.00259 z9 2.44843 x10 2.17059 y10 -0.01967 z10 4.95854 x11 -2.1706 y11 -0.01718 z11 4.95886 x12 0.00012 y12 -0.02611 z12 6.24885 x13 0.00211 y13 -0.01811 z13 -4.5044 x14 -1.43642 y14 1.4262 z14 -2.33512 x15 -1.41835 y15 -1.42604 z15 -2.39928 x16 1.45226 y16 -1.39006 z16 -2.39893 x17 1.40277 y17 1.46244 z17 -2.33323 x18 0.03623 y18 -2.95352 z18 -4.32003 x19 2.92592 y19 0.14722 z19 -4.32244 x20 -0.03493 y20 2.96085 z20 -4.25517 x21 -2.92483 y21 0.07554 z21 -4.3266 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= 107 14 12 12 12 12 12 1 1 1 AtmWgt= 106.9050900 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 107 107 107 107 107 107 107 107 AtmWgt= 1.0078250 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 21 IAtWgt= 107 AtmWgt= 106.9050900 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= -0.1135700 Leave Link 101 at Thu Jul 17 08:25:10 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(1,2) 2.6028 estimate D2E/DX2 ! ! R2 R(1,14) 2.8998 estimate D2E/DX2 ! ! R3 R(1,15) 2.9516 estimate D2E/DX2 ! ! R4 R(1,16) 2.9508 estimate D2E/DX2 ! ! R5 R(1,17) 2.9002 estimate D2E/DX2 ! ! R6 R(2,3) 1.3531 estimate D2E/DX2 ! ! R7 R(2,4) 1.3531 estimate D2E/DX2 ! ! R8 R(3,5) 1.4071 estimate D2E/DX2 ! ! R9 R(3,8) 1.0881 estimate D2E/DX2 ! ! R10 R(4,6) 1.4072 estimate D2E/DX2 ! ! R11 R(4,9) 1.0881 estimate D2E/DX2 ! ! R12 R(5,7) 1.4063 estimate D2E/DX2 ! ! R13 R(5,10) 1.0867 estimate D2E/DX2 ! ! R14 R(6,7) 1.4062 estimate D2E/DX2 ! ! R15 R(6,11) 1.0867 estimate D2E/DX2 ! ! R16 R(7,12) 1.088 estimate D2E/DX2 ! ! R17 R(13,14) 2.9768 estimate D2E/DX2 ! ! R18 R(13,15) 2.9037 estimate D2E/DX2 ! ! R19 R(13,16) 2.9014 estimate D2E/DX2 ! ! R20 R(13,17) 2.9779 estimate D2E/DX2 ! ! R21 R(13,18) 2.9414 estimate D2E/DX2 ! ! R22 R(13,19) 2.9341 estimate D2E/DX2 ! ! R23 R(13,20) 2.9896 estimate D2E/DX2 ! ! R24 R(13,21) 2.9338 estimate D2E/DX2 ! ! R25 R(14,15) 2.853 estimate D2E/DX2 ! ! R26 R(14,17) 2.8394 estimate D2E/DX2 ! ! R27 R(14,20) 2.8295 estimate D2E/DX2 ! ! R28 R(14,21) 2.8294 estimate D2E/DX2 ! ! R29 R(15,16) 2.8708 estimate D2E/DX2 ! ! R30 R(15,18) 2.8528 estimate D2E/DX2 ! ! R31 R(15,21) 2.8703 estimate D2E/DX2 ! ! R32 R(16,17) 2.8537 estimate D2E/DX2 ! ! R33 R(16,18) 2.8531 estimate D2E/DX2 ! ! R34 R(16,19) 2.8696 estimate D2E/DX2 ! ! R35 R(17,19) 2.8296 estimate D2E/DX2 ! ! R36 R(17,20) 2.8295 estimate D2E/DX2 ! ! A1 A(2,1,14) 136.302 estimate D2E/DX2 ! ! A2 A(2,1,15) 136.4936 estimate D2E/DX2 ! ! A3 A(2,1,16) 136.4991 estimate D2E/DX2 ! ! A4 A(2,1,17) 136.2401 estimate D2E/DX2 ! ! A5 A(14,1,16) 87.1988 estimate D2E/DX2 ! ! A6 A(15,1,17) 87.2662 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5016 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.4993 estimate D2E/DX2 ! ! A9 A(3,2,4) 118.999 estimate D2E/DX2 ! ! A10 A(2,3,5) 122.3698 estimate D2E/DX2 ! ! A11 A(2,3,8) 116.4929 estimate D2E/DX2 ! ! A12 A(5,3,8) 121.1373 estimate D2E/DX2 ! ! A13 A(2,4,6) 122.3704 estimate D2E/DX2 ! ! A14 A(2,4,9) 116.494 estimate D2E/DX2 ! ! A15 A(6,4,9) 121.1356 estimate D2E/DX2 ! ! A16 A(3,5,7) 118.6237 estimate D2E/DX2 ! ! A17 A(3,5,10) 119.942 estimate D2E/DX2 ! ! A18 A(7,5,10) 121.4343 estimate D2E/DX2 ! ! A19 A(4,6,7) 118.6217 estimate D2E/DX2 ! ! A20 A(4,6,11) 119.9412 estimate D2E/DX2 ! ! A21 A(7,6,11) 121.4371 estimate D2E/DX2 ! ! A22 A(5,7,6) 119.0154 estimate D2E/DX2 ! ! A23 A(5,7,12) 120.4906 estimate D2E/DX2 ! ! A24 A(6,7,12) 120.4941 estimate D2E/DX2 ! ! A25 A(14,13,16) 86.683 estimate D2E/DX2 ! ! A26 A(14,13,18) 116.368 estimate D2E/DX2 ! ! A27 A(14,13,19) 114.1434 estimate D2E/DX2 ! ! A28 A(15,13,17) 86.7085 estimate D2E/DX2 ! ! A29 A(15,13,19) 118.0233 estimate D2E/DX2 ! ! A30 A(15,13,20) 114.6234 estimate D2E/DX2 ! ! A31 A(16,13,20) 114.6372 estimate D2E/DX2 ! ! A32 A(16,13,21) 118.0183 estimate D2E/DX2 ! ! A33 A(17,13,18) 116.4242 estimate D2E/DX2 ! ! A34 A(17,13,21) 114.1542 estimate D2E/DX2 ! ! A35 A(18,13,19) 92.3375 estimate D2E/DX2 ! ! A36 A(18,13,20) 171.6242 estimate D2E/DX2 ! ! A37 A(18,13,21) 92.2713 estimate D2E/DX2 ! ! A38 A(19,13,20) 87.193 estimate D2E/DX2 ! ! A39 A(19,13,21) 171.3351 estimate D2E/DX2 ! ! A40 A(20,13,21) 87.1788 estimate D2E/DX2 ! ! A41 A(1,14,13) 92.8011 estimate D2E/DX2 ! ! A42 A(1,14,20) 120.4659 estimate D2E/DX2 ! ! A43 A(1,14,21) 122.3171 estimate D2E/DX2 ! ! A44 A(15,14,17) 90.3689 estimate D2E/DX2 ! ! A45 A(15,14,20) 121.5897 estimate D2E/DX2 ! ! A46 A(17,14,21) 122.1788 estimate D2E/DX2 ! ! A47 A(20,14,21) 92.3984 estimate D2E/DX2 ! ! A48 A(1,15,13) 93.2447 estimate D2E/DX2 ! ! A49 A(1,15,18) 120.4646 estimate D2E/DX2 ! ! A50 A(1,15,21) 119.0833 estimate D2E/DX2 ! ! A51 A(14,15,16) 89.645 estimate D2E/DX2 ! ! A52 A(14,15,18) 123.6186 estimate D2E/DX2 ! ! A53 A(16,15,21) 121.2203 estimate D2E/DX2 ! ! A54 A(18,15,21) 95.4873 estimate D2E/DX2 ! ! A55 A(1,16,13) 93.3074 estimate D2E/DX2 ! ! A56 A(1,16,18) 120.4789 estimate D2E/DX2 ! ! A57 A(1,16,19) 119.0956 estimate D2E/DX2 ! ! A58 A(15,16,17) 89.7244 estimate D2E/DX2 ! ! A59 A(15,16,19) 121.3409 estimate D2E/DX2 ! ! A60 A(17,16,18) 123.6867 estimate D2E/DX2 ! ! A61 A(18,16,19) 95.572 estimate D2E/DX2 ! ! A62 A(1,17,13) 92.7698 estimate D2E/DX2 ! ! A63 A(1,17,19) 122.2571 estimate D2E/DX2 ! ! A64 A(1,17,20) 120.451 estimate D2E/DX2 ! ! A65 A(14,17,16) 90.2617 estimate D2E/DX2 ! ! A66 A(14,17,19) 122.1303 estimate D2E/DX2 ! ! A67 A(16,17,20) 121.5015 estimate D2E/DX2 ! ! A68 A(19,17,20) 92.4155 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -135.7739 estimate D2E/DX2 ! ! D2 D(14,1,2,4) 44.1373 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 134.2579 estimate D2E/DX2 ! ! D4 D(15,1,2,4) -45.8309 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 44.3503 estimate D2E/DX2 ! ! D6 D(16,1,2,4) -135.7386 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -45.5925 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 134.3186 estimate D2E/DX2 ! ! D9 D(2,1,14,13) -179.1764 estimate D2E/DX2 ! ! D10 D(2,1,14,20) 122.0212 estimate D2E/DX2 ! ! D11 D(2,1,14,21) -122.5387 estimate D2E/DX2 ! ! D12 D(16,1,14,13) 0.7381 estimate D2E/DX2 ! ! D13 D(16,1,14,20) -58.0644 estimate D2E/DX2 ! ! D14 D(16,1,14,21) 57.3757 estimate D2E/DX2 ! ! D15 D(2,1,15,13) -179.0992 estimate D2E/DX2 ! ! D16 D(2,1,15,18) -120.5675 estimate D2E/DX2 ! ! D17 D(2,1,15,21) 122.4243 estimate D2E/DX2 ! ! D18 D(17,1,15,13) 0.7972 estimate D2E/DX2 ! ! D19 D(17,1,15,18) 59.3289 estimate D2E/DX2 ! ! D20 D(17,1,15,21) -57.6793 estimate D2E/DX2 ! ! D21 D(2,1,16,13) 179.1565 estimate D2E/DX2 ! ! D22 D(2,1,16,18) 120.5594 estimate D2E/DX2 ! ! D23 D(2,1,16,19) -122.2818 estimate D2E/DX2 ! ! D24 D(14,1,16,13) -0.7576 estimate D2E/DX2 ! ! D25 D(14,1,16,18) -59.3548 estimate D2E/DX2 ! ! D26 D(14,1,16,19) 57.8041 estimate D2E/DX2 ! ! D27 D(2,1,17,13) 179.1199 estimate D2E/DX2 ! ! D28 D(2,1,17,19) 122.4945 estimate D2E/DX2 ! ! D29 D(2,1,17,20) -122.1111 estimate D2E/DX2 ! ! D30 D(15,1,17,13) -0.777 estimate D2E/DX2 ! ! D31 D(15,1,17,19) -57.4024 estimate D2E/DX2 ! ! D32 D(15,1,17,20) 57.992 estimate D2E/DX2 ! ! D33 D(1,2,3,5) 179.9203 estimate D2E/DX2 ! ! D34 D(1,2,3,8) -0.0773 estimate D2E/DX2 ! ! D35 D(4,2,3,5) 0.0078 estimate D2E/DX2 ! ! D36 D(4,2,3,8) -179.9898 estimate D2E/DX2 ! ! D37 D(1,2,4,6) -179.9209 estimate D2E/DX2 ! ! D38 D(1,2,4,9) 0.0695 estimate D2E/DX2 ! ! D39 D(3,2,4,6) -0.0084 estimate D2E/DX2 ! ! D40 D(3,2,4,9) 179.982 estimate D2E/DX2 ! ! D41 D(2,3,5,7) 0.0003 estimate D2E/DX2 ! ! D42 D(2,3,5,10) 179.9993 estimate D2E/DX2 ! ! D43 D(8,3,5,7) 179.9979 estimate D2E/DX2 ! ! D44 D(8,3,5,10) -0.0032 estimate D2E/DX2 ! ! D45 D(2,4,6,7) 0.0008 estimate D2E/DX2 ! ! D46 D(2,4,6,11) 179.9976 estimate D2E/DX2 ! ! D47 D(9,4,6,7) -179.9891 estimate D2E/DX2 ! ! D48 D(9,4,6,11) 0.0076 estimate D2E/DX2 ! ! D49 D(3,5,7,6) -0.0079 estimate D2E/DX2 ! ! D50 D(3,5,7,12) 179.9959 estimate D2E/DX2 ! ! D51 D(10,5,7,6) 179.9931 estimate D2E/DX2 ! ! D52 D(10,5,7,12) -0.0031 estimate D2E/DX2 ! ! D53 D(4,6,7,5) 0.0073 estimate D2E/DX2 ! ! D54 D(4,6,7,12) -179.9965 estimate D2E/DX2 ! ! D55 D(11,6,7,5) -179.9893 estimate D2E/DX2 ! ! D56 D(11,6,7,12) 0.0069 estimate D2E/DX2 ! ! D57 D(16,13,14,1) -0.751 estimate D2E/DX2 ! ! D58 D(18,13,14,1) 51.3957 estimate D2E/DX2 ! ! D59 D(19,13,14,1) -54.3922 estimate D2E/DX2 ! ! D60 D(17,13,15,1) -0.7768 estimate D2E/DX2 ! ! D61 D(19,13,15,1) 49.0179 estimate D2E/DX2 ! ! D62 D(20,13,15,1) -51.5215 estimate D2E/DX2 ! ! D63 D(14,13,16,1) 0.7384 estimate D2E/DX2 ! ! D64 D(20,13,16,1) 51.4736 estimate D2E/DX2 ! ! D65 D(21,13,16,1) -49.0537 estimate D2E/DX2 ! ! D66 D(15,13,17,1) 0.7902 estimate D2E/DX2 ! ! D67 D(18,13,17,1) -51.3092 estimate D2E/DX2 ! ! D68 D(21,13,17,1) 54.4357 estimate D2E/DX2 ! ! D69 D(17,14,15,16) -0.0308 estimate D2E/DX2 ! ! D70 D(17,14,15,18) -52.5697 estimate D2E/DX2 ! ! D71 D(20,14,15,16) 54.1603 estimate D2E/DX2 ! ! D72 D(20,14,15,18) 1.6213 estimate D2E/DX2 ! ! D73 D(15,14,17,16) 0.031 estimate D2E/DX2 ! ! D74 D(15,14,17,19) 54.8674 estimate D2E/DX2 ! ! D75 D(21,14,17,16) -54.8997 estimate D2E/DX2 ! ! D76 D(21,14,17,19) -0.0633 estimate D2E/DX2 ! ! D77 D(14,15,16,17) 0.0306 estimate D2E/DX2 ! ! D78 D(14,15,16,19) -52.9986 estimate D2E/DX2 ! ! D79 D(21,15,16,17) 53.0489 estimate D2E/DX2 ! ! D80 D(21,15,16,19) 0.0196 estimate D2E/DX2 ! ! D81 D(15,16,17,14) -0.0308 estimate D2E/DX2 ! ! D82 D(15,16,17,20) -54.1786 estimate D2E/DX2 ! ! D83 D(18,16,17,14) 52.5249 estimate D2E/DX2 ! ! D84 D(18,16,17,20) -1.6229 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 Thu Jul 17 08:25:22 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 47 0 -0.000376 0.014609 -0.248516 2 7 0 -0.000154 -0.003541 2.354206 3 6 0 1.165738 -0.008084 3.040864 4 6 0 -1.165977 -0.006768 3.041038 5 6 0 1.211732 -0.016228 4.447238 6 6 0 -1.211802 -0.014873 4.447452 7 6 0 0.000006 -0.019756 5.160899 8 1 0 2.078147 -0.005073 2.448111 9 1 0 -2.078482 -0.002594 2.448425 10 1 0 2.170589 -0.019667 4.958541 11 1 0 -2.170601 -0.017178 4.958861 12 1 0 0.000124 -0.026106 6.248852 13 47 0 0.002106 -0.018112 -4.504395 14 47 0 -1.436424 1.426202 -2.335116 15 47 0 -1.418349 -1.426042 -2.399276 16 47 0 1.452255 -1.390064 -2.398927 17 47 0 1.402769 1.462439 -2.333230 18 47 0 0.036225 -2.953515 -4.320026 19 47 0 2.925923 0.147218 -4.322438 20 47 0 -0.034929 2.960852 -4.255171 21 47 0 -2.924832 0.075544 -4.326601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.602785 0.000000 3 C 3.490037 1.353079 0.000000 4 C 3.490021 1.353105 2.331715 0.000000 5 C 4.849769 2.418597 1.407149 2.762424 0.000000 6 C 4.849798 2.418656 2.762469 1.407184 2.423534 7 C 5.409524 2.806740 2.419425 2.419400 1.406273 8 H 3.404768 2.080422 1.088051 3.297864 2.178832 9 H 3.404748 2.080463 3.297875 1.088059 3.849798 10 H 5.641605 3.390420 2.165028 3.848332 1.086669 11 H 5.641601 3.390465 3.848370 2.165046 3.420809 12 H 6.497496 3.894711 3.413234 3.413244 2.171153 13 Ag 4.256006 6.858617 7.634466 7.635320 9.032991 14 Ag 2.899781 5.108501 6.142441 5.570420 7.422510 15 Ag 2.951591 5.160463 6.187345 5.628059 7.468578 16 Ag 2.950849 5.159865 5.619901 6.193696 6.986791 17 Ag 2.900183 5.107773 5.576693 6.135127 6.942456 18 Ag 5.038680 7.297194 8.008375 8.019593 9.320643 19 Ag 5.017734 7.291243 7.572357 8.425446 8.937135 20 Ag 4.973412 7.243804 7.967955 7.957431 9.281653 21 Ag 5.018659 7.293365 8.427295 7.575121 9.700507 6 7 8 9 10 6 C 0.000000 7 C 1.406239 0.000000 8 H 3.849834 3.417324 0.000000 9 H 2.178852 3.417297 4.156630 0.000000 10 H 3.420790 2.179995 2.512174 4.935137 0.000000 11 H 1.086665 2.179991 4.935167 2.512168 4.341191 12 H 2.171159 1.087972 4.331773 4.331790 2.525047 13 Ag 9.033778 9.665294 7.255857 7.257465 9.708217 14 Ag 6.937606 7.768164 6.105736 5.033484 8.264291 15 Ag 6.993693 7.819566 6.143435 5.095310 8.306373 16 Ag 7.474039 7.819063 5.079736 6.155323 7.518399 17 Ag 7.415934 7.767021 5.046875 6.093411 7.480382 18 Ag 9.330694 9.924525 7.659663 7.680615 9.962669 19 Ag 9.698351 9.925853 6.825119 8.420873 9.313160 20 Ag 9.272304 9.876620 7.628617 7.608963 9.931782 21 Ag 8.940171 9.928566 8.422174 6.828132 10.591801 11 12 13 14 15 11 H 0.000000 12 H 2.525115 0.000000 13 Ag 9.709473 10.753250 0.000000 14 Ag 7.471577 8.823683 2.976774 0.000000 15 Ag 7.529473 8.874796 2.903702 2.853023 0.000000 16 Ag 8.315464 8.874297 2.901410 4.034835 2.870829 17 Ag 8.254261 8.822432 2.977893 2.839425 4.038117 18 Ag 9.979474 10.966869 2.941385 5.028964 2.852760 19 Ag 10.589811 10.970074 2.934135 4.961383 5.004638 20 Ag 9.916055 10.920515 2.989600 2.829479 4.960145 21 Ag 9.316505 10.972963 2.933828 2.829425 2.870337 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.853689 0.000000 18 Ag 2.853093 5.031446 0.000000 19 Ag 2.869639 2.829621 4.238503 0.000000 20 Ag 4.958612 2.829501 5.915151 4.085059 0.000000 21 Ag 5.002282 4.962372 4.235930 5.851195 4.084317 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.328611 -0.000954 0.010981 2 7 0 -4.931339 -0.000972 0.028119 3 6 0 -5.618050 1.164827 0.040937 4 6 0 -5.618121 -1.166815 0.022538 5 6 0 -7.024429 1.210703 0.048870 6 6 0 -7.024536 -1.212756 0.029759 7 6 0 -7.738039 -0.001046 0.043243 8 1 0 -5.025336 2.077258 0.044841 9 1 0 -5.025467 -2.079241 0.011910 10 1 0 -7.535776 2.169488 0.059134 11 1 0 -7.535904 -2.171567 0.024841 12 1 0 -8.825994 -0.001019 0.049170 13 47 0 1.927255 0.001463 0.045377 14 47 0 -0.241399 -1.426536 -1.410282 15 47 0 -0.178349 -1.429355 1.442043 16 47 0 -0.178810 1.441436 1.427096 17 47 0 -0.243395 1.412846 -1.425718 18 47 0 1.741743 0.014069 2.980879 19 47 0 1.745234 2.926406 -0.098599 20 47 0 1.679192 -0.013756 -2.933876 21 47 0 1.749626 -2.924717 -0.069790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913962 0.0612471 0.0609105 Leave Link 202 at Thu Jul 17 08:25:34 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3258.4497647046 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 Thu Jul 17 08:25:45 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= 42538 LenC2= 6759 LenP2D= 27708. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 08:26:10 2008, MaxMem= 1009254400 cpu: 58.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 08:26:22 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13359.4908346273 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 08:26:49 2008, MaxMem= 1009254400 cpu: 66.5 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1704.40941143640 DIIS: error= 2.55D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.40941143640 IErMin= 1 ErrMin= 2.55D-01 ErrMax= 2.55D-01 EMaxC= 1.00D-01 BMatC= 4.12D+00 BMatP= 4.12D+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= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.32D-02 MaxDP=1.50D+00 OVMax= 3.43D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-03 CP: 9.61D-01 E= -1704.74453425458 Delta-E= -0.335122818179 Rises=F Damp=T DIIS: error= 2.23D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.74453425458 IErMin= 2 ErrMin= 2.23D-01 ErrMax= 2.23D-01 EMaxC= 1.00D-01 BMatC= 2.86D+00 BMatP= 4.12D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.393D+01 0.493D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.93D-02 MaxDP=1.38D+00 DE=-3.35D-01 OVMax= 1.22D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-02 CP: 6.88D-01 3.00D+00 E= -1705.45513368434 Delta-E= -0.710599429755 Rises=F Damp=F DIIS: error= 5.69D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.45513368434 IErMin= 3 ErrMin= 5.69D-02 ErrMax= 5.69D-02 EMaxC= 1.00D-01 BMatC= 9.13D-01 BMatP= 2.86D+00 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.865D+01-0.971D+01 0.206D+01 Coeff-En: 0.232D+00 0.827D-02 0.760D+00 Coeff: 0.386D+01-0.418D+01 0.132D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.60D-03 MaxDP=1.07D-01 DE=-7.11D-01 OVMax= 1.13D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-03 CP: 7.03D-01 3.00D+00 9.66D-01 E= -1706.22864994384 Delta-E= -0.773516259502 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.22864994384 IErMin= 4 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 6.40D-02 BMatP= 9.13D-01 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: 0.216D+01-0.245D+01 0.623D+00 0.663D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.185D+01-0.209D+01 0.532D+00 0.712D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.19D-03 MaxDP=6.28D-02 DE=-7.74D-01 OVMax= 9.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-03 CP: 6.96D-01 3.00D+00 9.92D-01 6.99D-01 E= -1706.26618333463 Delta-E= -0.037533390790 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.26618333463 IErMin= 5 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 2.88D-02 BMatP= 6.40D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.346D+00-0.395D+00 0.936D-01 0.428D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.316D+00 0.684D+00 Coeff: 0.311D+00-0.355D+00 0.842D-01 0.417D+00 0.543D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.53D-04 MaxDP=2.46D-02 DE=-3.75D-02 OVMax= 5.14D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.00D-04 CP: 6.97D-01 3.00D+00 9.86D-01 8.17D-01 6.51D-01 E= -1706.29267778434 Delta-E= -0.026494449706 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29267778434 IErMin= 6 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 2.88D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.539D-02-0.726D-02-0.381D-03 0.222D+00 0.327D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.524D-02-0.705D-02-0.370D-03 0.216D+00 0.318D+00 0.468D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.61D-02 DE=-2.65D-02 OVMax= 2.56D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 6.98D-01 3.00D+00 9.85D-01 8.21D-01 6.74D-01 CP: 3.84D-01 E= -1706.29430651452 Delta-E= -0.001628730183 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29430651452 IErMin= 7 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.181D-01 0.200D-01-0.489D-02 0.127D+00 0.185D+00 0.334D+00 Coeff-Com: 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.179D+00 Coeff-En: 0.821D+00 Coeff: -0.178D-01 0.197D-01-0.482D-02 0.126D+00 0.183D+00 0.332D+00 Coeff: 0.363D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=6.28D-03 DE=-1.63D-03 OVMax= 9.26D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.37D-05 CP: 6.98D-01 3.00D+00 9.85D-01 8.20D-01 6.44D-01 CP: 4.88D-01 4.94D-01 E= -1706.29473526949 Delta-E= -0.000428754972 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29473526949 IErMin= 8 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: -0.338D-02 0.373D-02 0.453D-03 0.209D-01 0.262D-01 0.490D-01 Coeff-Com: 0.838D-01 0.819D+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: -0.337D-02 0.373D-02 0.452D-03 0.209D-01 0.261D-01 0.489D-01 Coeff: 0.836D-01 0.820D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=4.35D-04 DE=-4.29D-04 OVMax= 1.16D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.11D-01 9.96D-01 E= -1706.29473589607 Delta-E= -0.000000626576 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29473589607 IErMin= 9 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.187D-02 0.212D-02 0.600D-03-0.310D-02-0.729D-02-0.119D-01 Coeff-Com: 0.705D-02 0.577D+00 0.437D+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 0.442D+00 0.558D+00 Coeff: -0.186D-02 0.211D-02 0.599D-03-0.310D-02-0.727D-02-0.119D-01 Coeff: 0.704D-02 0.577D+00 0.437D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.92D-04 DE=-6.27D-07 OVMax= 7.78D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.17D-01 1.05D+00 4.10D-01 E= -1706.29473811346 Delta-E= -0.000002217390 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29473811346 IErMin=10 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.171D-02 0.266D-03-0.294D-02-0.564D-02-0.964D-02 Coeff-Com: 0.106D-03 0.323D+00 0.275D+00 0.420D+00 Coeff: -0.151D-02 0.171D-02 0.266D-03-0.294D-02-0.564D-02-0.964D-02 Coeff: 0.106D-03 0.323D+00 0.275D+00 0.420D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.16D-04 DE=-2.22D-06 OVMax= 2.01D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.16D-01 1.05D+00 5.18D-01 7.08D-01 E= -1706.29473823510 Delta-E= -0.000000121645 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29473823510 IErMin=11 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 8.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-03 0.446D-03 0.535D-04-0.806D-03-0.120D-02-0.253D-02 Coeff-Com: -0.200D-02 0.410D-01 0.524D-01 0.229D+00 0.684D+00 Coeff: -0.392D-03 0.446D-03 0.535D-04-0.806D-03-0.120D-02-0.253D-02 Coeff: -0.200D-02 0.410D-01 0.524D-01 0.229D+00 0.684D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=3.73D-05 DE=-1.22D-07 OVMax= 6.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.17D-01 1.06D+00 5.07D-01 7.49D-01 CP: 9.47D-01 E= -1706.29473824687 Delta-E= -0.000000011772 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29473824687 IErMin=12 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 7.31D-10 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-04 0.935D-04-0.506D-05-0.405D-04 0.704D-04-0.157D-03 Coeff-Com: -0.100D-02-0.149D-01-0.355D-02 0.567D-01 0.257D+00 0.706D+00 Coeff: -0.826D-04 0.935D-04-0.506D-05-0.405D-04 0.704D-04-0.157D-03 Coeff: -0.100D-02-0.149D-01-0.355D-02 0.567D-01 0.257D+00 0.706D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=9.66D-06 DE=-1.18D-08 OVMax= 1.48D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.16D-01 1.06D+00 5.08D-01 7.67D-01 CP: 9.72D-01 8.50D-01 E= -1706.29473824410 Delta-E= 0.000000002777 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.29473824687 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 7.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.436D-04-0.778D-05 0.350D-04 0.120D-03 0.680D-04 Coeff-Com: -0.457D-03-0.119D-01-0.577D-02 0.150D-01 0.937D-01 0.402D+00 Coeff-Com: 0.507D+00 Coeff: -0.387D-04 0.436D-04-0.778D-05 0.350D-04 0.120D-03 0.680D-04 Coeff: -0.457D-03-0.119D-01-0.577D-02 0.150D-01 0.937D-01 0.402D+00 Coeff: 0.507D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=2.77D-06 DE= 2.78D-09 OVMax= 8.52D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.16D-01 1.06D+00 5.09D-01 7.72D-01 CP: 9.65D-01 8.70D-01 8.13D-01 E= -1706.29473824323 Delta-E= 0.000000000865 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.29473824687 IErMin=14 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 8.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.151D-04-0.270D-05 0.273D-04 0.503D-04 0.514D-04 Coeff-Com: -0.952D-04-0.396D-02-0.244D-02-0.153D-02 0.779D-02 0.857D-01 Coeff-Com: 0.260D+00 0.654D+00 Coeff: -0.134D-04 0.151D-04-0.270D-05 0.273D-04 0.503D-04 0.514D-04 Coeff: -0.952D-04-0.396D-02-0.244D-02-0.153D-02 0.779D-02 0.857D-01 Coeff: 0.260D+00 0.654D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=8.08D-07 DE= 8.65D-10 OVMax= 2.43D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 6.98D-01 3.00D+00 9.85D-01 8.19D-01 6.43D-01 CP: 4.87D-01 5.16D-01 1.06D+00 5.09D-01 7.73D-01 CP: 9.70D-01 8.76D-01 8.83D-01 8.96D-01 E= -1706.29473824379 Delta-E= -0.000000000558 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -1706.29473824687 IErMin=15 ErrMin= 9.64D-08 ErrMax= 9.64D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-05 0.631D-05-0.796D-06 0.136D-04 0.173D-04 0.274D-04 Coeff-Com: 0.219D-05-0.793D-03-0.619D-03-0.242D-02-0.608D-02-0.149D-02 Coeff-Com: 0.803D-01 0.345D+00 0.586D+00 Coeff: -0.562D-05 0.631D-05-0.796D-06 0.136D-04 0.173D-04 0.274D-04 Coeff: 0.219D-05-0.793D-03-0.619D-03-0.242D-02-0.608D-02-0.149D-02 Coeff: 0.803D-01 0.345D+00 0.586D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=2.79D-07 DE=-5.58D-10 OVMax= 9.08D-07 SCF Done: E(RB+HF-LYP) = -1706.29473824 A.U. after 15 cycles Convg = 0.8487D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865483672380D+02 PE=-1.022621952972D+04 EE= 4.474926659537D+03 Leave Link 502 at Thu Jul 17 08:37:42 2008, MaxMem= 1009254400 cpu: 2551.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38370 -10.26914 -10.26912 -10.25254 -10.24391 Alpha occ. eigenvalues -- -10.24390 -3.60685 -3.60675 -3.60623 -3.60611 Alpha occ. eigenvalues -- -3.60532 -3.60019 -3.58650 -3.58649 -3.58563 Alpha occ. eigenvalues -- -3.58479 -2.24702 -2.24613 -2.24595 -2.24550 Alpha occ. eigenvalues -- -2.24548 -2.24529 -2.24499 -2.24459 -2.24402 Alpha occ. eigenvalues -- -2.24380 -2.24369 -2.24358 -2.24334 -2.24309 Alpha occ. eigenvalues -- -2.24290 -2.23917 -2.23878 -2.23743 -2.22633 Alpha occ. eigenvalues -- -2.22628 -2.22545 -2.22461 -2.22399 -2.22397 Alpha occ. eigenvalues -- -2.22368 -2.22366 -2.22309 -2.22278 -2.22233 Alpha occ. eigenvalues -- -2.22190 -0.99177 -0.84376 -0.80445 -0.67217 Alpha occ. eigenvalues -- -0.66595 -0.56745 -0.52097 -0.50843 -0.47217 Alpha occ. eigenvalues -- -0.44575 -0.43681 -0.40576 -0.37668 -0.37406 Alpha occ. eigenvalues -- -0.37102 -0.37037 -0.36658 -0.36143 -0.36080 Alpha occ. eigenvalues -- -0.35871 -0.35827 -0.35808 -0.35100 -0.35083 Alpha occ. eigenvalues -- -0.34645 -0.34559 -0.34192 -0.34143 -0.34133 Alpha occ. eigenvalues -- -0.34107 -0.33951 -0.33927 -0.33193 -0.32795 Alpha occ. eigenvalues -- -0.32724 -0.32642 -0.32401 -0.31970 -0.31915 Alpha occ. eigenvalues -- -0.31555 -0.31445 -0.31377 -0.31261 -0.31049 Alpha occ. eigenvalues -- -0.31041 -0.30974 -0.30821 -0.30744 -0.30466 Alpha occ. eigenvalues -- -0.30427 -0.30394 -0.30327 -0.30308 -0.30306 Alpha occ. eigenvalues -- -0.30278 -0.30206 -0.30008 -0.29992 -0.29960 Alpha occ. eigenvalues -- -0.29843 -0.29692 -0.29682 -0.29502 -0.29100 Alpha occ. eigenvalues -- -0.28784 -0.28766 -0.20939 -0.20900 -0.18828 Alpha occ. eigenvalues -- -0.13650 Alpha virt. eigenvalues -- -0.08088 -0.08052 -0.07950 -0.07340 -0.06856 Alpha virt. eigenvalues -- -0.05650 -0.05513 -0.02065 -0.02013 -0.00989 Alpha virt. eigenvalues -- -0.00485 0.00173 0.00218 0.01190 0.01554 Alpha virt. eigenvalues -- 0.01763 0.02067 0.03300 0.03450 0.03719 Alpha virt. eigenvalues -- 0.04216 0.04369 0.04871 0.05908 0.06017 Alpha virt. eigenvalues -- 0.06127 0.06809 0.06951 0.07157 0.07265 Alpha virt. eigenvalues -- 0.07536 0.07754 0.07789 0.08431 0.08557 Alpha virt. eigenvalues -- 0.08715 0.08901 0.09269 0.09382 0.09646 Alpha virt. eigenvalues -- 0.09771 0.10005 0.11247 0.11863 0.11936 Alpha virt. eigenvalues -- 0.12160 0.12676 0.13067 0.13419 0.14807 Alpha virt. eigenvalues -- 0.14934 0.15081 0.15217 0.16504 0.16652 Alpha virt. eigenvalues -- 0.16753 0.17454 0.19194 0.21071 0.21289 Alpha virt. eigenvalues -- 0.22479 0.23044 0.23116 0.23872 0.23892 Alpha virt. eigenvalues -- 0.25522 0.25914 0.25928 0.26815 0.27054 Alpha virt. eigenvalues -- 0.27983 0.28666 0.29730 0.31012 0.33209 Alpha virt. eigenvalues -- 0.33470 0.34034 0.34308 0.34359 0.35198 Alpha virt. eigenvalues -- 0.36379 0.36852 0.37595 0.38600 0.40033 Alpha virt. eigenvalues -- 0.41776 0.42711 0.43915 0.47247 0.50865 Alpha virt. eigenvalues -- 0.52498 0.53613 0.54595 0.54981 0.55208 Alpha virt. eigenvalues -- 0.55486 0.56107 0.56798 0.57612 0.58612 Alpha virt. eigenvalues -- 0.61262 0.61947 0.62640 0.64051 0.65537 Alpha virt. eigenvalues -- 0.65893 0.66077 0.66976 0.67033 0.68417 Alpha virt. eigenvalues -- 0.69577 0.69611 0.70186 0.71986 0.73016 Alpha virt. eigenvalues -- 0.74287 0.74836 0.75580 0.75614 0.77424 Alpha virt. eigenvalues -- 0.77718 0.77836 0.78416 0.78426 0.78732 Alpha virt. eigenvalues -- 0.82279 0.84534 0.85137 0.87001 0.87482 Alpha virt. eigenvalues -- 0.89054 0.93689 0.94415 0.96221 0.98510 Alpha virt. eigenvalues -- 0.99567 1.00409 1.02231 1.02262 1.02758 Alpha virt. eigenvalues -- 1.04384 1.06188 1.06405 1.06714 1.07157 Alpha virt. eigenvalues -- 1.07785 1.10538 1.11401 1.11819 1.12663 Alpha virt. eigenvalues -- 1.12980 1.14435 1.17258 1.19117 1.22264 Alpha virt. eigenvalues -- 1.38162 1.41005 1.45141 1.65476 1.67352 Alpha virt. eigenvalues -- 1.77182 1.78132 2.03189 2.07051 2.90730 Alpha virt. eigenvalues -- 3.01389 3.10110 8.33221 Molecular Orbital Coefficients 112 113 114 115 116 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28766 -0.20939 -0.20900 -0.18828 -0.13650 1 1 Ag 1S -0.00236 0.00000 0.00002 0.00389 -0.00021 2 2S -0.11204 0.00064 -0.01140 0.34011 -0.00419 3 3S -0.05799 0.00012 -0.00223 0.08473 0.00223 4 4PX -0.03862 -0.00010 0.00183 -0.04657 0.00027 5 4PY -0.00001 -0.02824 -0.00160 0.00001 0.00001 6 4PZ 0.00069 0.00157 -0.02776 0.00037 0.00356 7 5PX 0.06478 0.00010 -0.00184 0.08148 0.00130 8 5PY 0.00003 0.05816 0.00330 -0.00001 -0.00001 9 5PZ -0.00115 -0.00319 0.05644 0.00007 -0.00717 10 6PX -0.00276 0.00006 -0.00091 -0.01871 -0.00389 11 6PY 0.00003 -0.01959 -0.00113 0.00001 -0.00006 12 6PZ 0.00277 0.00122 -0.02199 0.00114 -0.00300 13 7D 0 -0.25099 -0.00009 0.00163 -0.03813 -0.04523 14 7D+1 -0.00581 0.00637 -0.11162 -0.00165 0.00569 15 7D-1 -0.00013 0.00072 0.00000 -0.00006 -0.00050 16 7D+2 0.45637 0.00026 -0.00274 0.07437 -0.02646 17 7D-2 -0.00022 -0.10995 -0.00617 0.00006 -0.00001 18 8D 0 -0.07042 -0.00003 0.00040 -0.01110 -0.01201 19 8D+1 -0.00132 0.00190 -0.03336 -0.00131 0.00180 20 8D-1 -0.00001 0.00053 0.00001 0.00001 -0.00013 21 8D+2 0.12492 0.00006 -0.00058 0.01844 -0.00727 22 8D-2 -0.00006 -0.03297 -0.00185 0.00002 0.00000 23 2 N 1S 0.05432 0.00005 -0.00075 0.02222 -0.00005 24 2S -0.12093 -0.00011 0.00174 -0.05212 0.00047 25 3S -0.18300 -0.00018 0.00286 -0.08698 -0.00214 26 4PX -0.40731 -0.00027 0.00426 -0.12147 0.00070 27 4PY -0.00001 -0.00175 -0.00006 0.00000 0.00000 28 4PZ 0.00254 0.00043 -0.00679 0.00067 -0.00009 29 5PX -0.17939 -0.00015 0.00247 -0.06879 0.00276 30 5PY 0.00000 0.00233 0.00016 0.00000 0.00000 31 5PZ 0.00112 0.00021 -0.00295 0.00012 -0.00034 32 3 C 1S -0.01725 0.00147 0.00019 -0.00220 -0.00027 33 2S 0.04375 -0.00392 -0.00050 0.00639 0.00030 34 3S 0.04656 -0.01061 -0.00040 -0.01368 0.00639 35 4PX 0.12947 -0.00518 -0.00091 0.01102 0.00096 36 4PY -0.05382 -0.00242 0.00095 -0.03148 0.00107 37 4PZ -0.00093 0.00066 -0.00989 -0.00029 0.00144 38 5PX -0.02604 -0.00146 -0.00010 0.00186 -0.00185 39 5PY 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0.00000 0.00000 0.00000 0.00000 0.11810 281 8D+1 0.17516 0.00000 0.00000 0.00000 0.00000 282 8D-1 0.00000 0.17825 0.00000 0.00000 0.00000 283 8D+2 0.00000 0.00000 0.17636 0.00000 0.00000 284 8D-2 0.00000 0.00000 0.00000 0.17679 0.00000 281 282 283 284 281 8D+1 0.11450 282 8D-1 0.00000 0.11792 283 8D+2 0.00000 0.00000 0.11615 284 8D-2 0.00000 0.00000 0.00000 0.11668 Gross orbital populations: 1 1 1 Ag 1S 1.98716 2 2S 0.69055 3 3S 0.20791 4 4PX 1.99899 5 4PY 1.99787 6 4PZ 1.99788 7 5PX 0.16871 8 5PY 0.05669 9 5PZ 0.05378 10 6PX 0.01749 11 6PY -0.00104 12 6PZ -0.01959 13 7D 0 1.69019 14 7D+1 1.67320 15 7D-1 1.67627 16 7D+2 1.68739 17 7D-2 1.67178 18 8D 0 0.29845 19 8D+1 0.29175 20 8D-1 0.29828 21 8D+2 0.29268 22 8D-2 0.29467 23 2 N 1S 1.99872 24 2S 0.86775 25 3S 0.73409 26 4PX 1.16388 27 4PY 0.95547 28 4PZ 0.84773 29 5PX 0.31588 30 5PY -0.10741 31 5PZ 0.32668 32 3 C 1S 1.99813 33 2S 0.76029 34 3S 0.48580 35 4PX 0.93502 36 4PY 0.91452 37 4PZ 0.73617 38 5PX 0.07352 39 5PY 0.11102 40 5PZ 0.21015 41 4 C 1S 1.99813 42 2S 0.76029 43 3S 0.48582 44 4PX 0.93500 45 4PY 0.91450 46 4PZ 0.73617 47 5PX 0.07352 48 5PY 0.11101 49 5PZ 0.21016 50 5 C 1S 1.99818 51 2S 0.74917 52 3S 0.50633 53 4PX 0.92473 54 4PY 0.94999 55 4PZ 0.74571 56 5PX -0.02693 57 5PY 0.08334 58 5PZ 0.24671 59 6 C 1S 1.99818 60 2S 0.74917 61 3S 0.50633 62 4PX 0.92472 63 4PY 0.95000 64 4PZ 0.74571 65 5PX -0.02692 66 5PY 0.08334 67 5PZ 0.24669 68 7 C 1S 1.99817 69 2S 0.75486 70 3S 0.50041 71 4PX 0.96088 72 4PY 0.92569 73 4PZ 0.71215 74 5PX 0.14436 75 5PY -0.06212 76 5PZ 0.22974 77 8 H 1S 0.52166 78 2S 0.23306 79 9 H 1S 0.52165 80 2S 0.23306 81 10 H 1S 0.51867 82 2S 0.24135 83 11 H 1S 0.51868 84 2S 0.24134 85 12 H 1S 0.52010 86 2S 0.23630 87 13 Ag 1S 1.98903 88 2S 0.61724 89 3S -0.01835 90 4PX 1.99821 91 4PY 1.99878 92 4PZ 1.99880 93 5PX 0.07940 94 5PY 0.19134 95 5PZ 0.18967 96 6PX 0.00490 97 6PY -0.10783 98 6PZ -0.09169 99 7D 0 1.68428 100 7D+1 1.67814 101 7D-1 1.67276 102 7D+2 1.68368 103 7D-2 1.67710 104 8D 0 0.28308 105 8D+1 0.28981 106 8D-1 0.29701 107 8D+2 0.28822 108 8D-2 0.29023 109 14 Ag 1S 1.98779 110 2S 0.65248 111 3S 0.00423 112 4PX 1.99841 113 4PY 1.99836 114 4PZ 1.99839 115 5PX 0.14895 116 5PY 0.14796 117 5PZ 0.15128 118 6PX -0.01439 119 6PY 0.01128 120 6PZ 0.01064 121 7D 0 1.67406 122 7D+1 1.67666 123 7D-1 1.68274 124 7D+2 1.67671 125 7D-2 1.67590 126 8D 0 0.29114 127 8D+1 0.29073 128 8D-1 0.29325 129 8D+2 0.29335 130 8D-2 0.29094 131 15 Ag 1S 1.98806 132 2S 0.64623 133 3S 0.02861 134 4PX 1.99841 135 4PY 1.99838 136 4PZ 1.99837 137 5PX 0.14390 138 5PY 0.14483 139 5PZ 0.14791 140 6PX -0.01251 141 6PY 0.00949 142 6PZ 0.01094 143 7D 0 1.67530 144 7D+1 1.67694 145 7D-1 1.68238 146 7D+2 1.67734 147 7D-2 1.67769 148 8D 0 0.29133 149 8D+1 0.29061 150 8D-1 0.29319 151 8D+2 0.29339 152 8D-2 0.29074 153 16 Ag 1S 1.98805 154 2S 0.64649 155 3S 0.02846 156 4PX 1.99841 157 4PY 1.99838 158 4PZ 1.99838 159 5PX 0.14399 160 5PY 0.14367 161 5PZ 0.14938 162 6PX -0.01187 163 6PY 0.00924 164 6PZ 0.01121 165 7D 0 1.67521 166 7D+1 1.67687 167 7D-1 1.68236 168 7D+2 1.67740 169 7D-2 1.67769 170 8D 0 0.29133 171 8D+1 0.29063 172 8D-1 0.29318 173 8D+2 0.29339 174 8D-2 0.29073 175 17 Ag 1S 1.98780 176 2S 0.65223 177 3S 0.00432 178 4PX 1.99841 179 4PY 1.99836 180 4PZ 1.99839 181 5PX 0.14867 182 5PY 0.14935 183 5PZ 0.14974 184 6PX -0.01508 185 6PY 0.01148 186 6PZ 0.01028 187 7D 0 1.67420 188 7D+1 1.67672 189 7D-1 1.68275 190 7D+2 1.67661 191 7D-2 1.67590 192 8D 0 0.29113 193 8D+1 0.29072 194 8D-1 0.29326 195 8D+2 0.29336 196 8D-2 0.29095 197 18 Ag 1S 1.98776 198 2S 0.80813 199 3S 0.33304 200 4PX 1.99778 201 4PY 1.99775 202 4PZ 1.99789 203 5PX 0.03934 204 5PY 0.03377 205 5PZ 0.05941 206 6PX -0.00291 207 6PY 0.00814 208 6PZ 0.01028 209 7D 0 1.67054 210 7D+1 1.67673 211 7D-1 1.68281 212 7D+2 1.68796 213 7D-2 1.67468 214 8D 0 0.29912 215 8D+1 0.30065 216 8D-1 0.29985 217 8D+2 0.30290 218 8D-2 0.29932 219 19 Ag 1S 1.98769 220 2S 0.80287 221 3S 0.33627 222 4PX 1.99778 223 4PY 1.99788 224 4PZ 1.99776 225 5PX 0.04126 226 5PY 0.05885 227 5PZ 0.03647 228 6PX -0.00948 229 6PY 0.00801 230 6PZ 0.00741 231 7D 0 1.68376 232 7D+1 1.67477 233 7D-1 1.68360 234 7D+2 1.67445 235 7D-2 1.67699 236 8D 0 0.30204 237 8D+1 0.29894 238 8D-1 0.29991 239 8D+2 0.29943 240 8D-2 0.30067 241 20 Ag 1S 1.98759 242 2S 0.80396 243 3S 0.32455 244 4PX 1.99776 245 4PY 1.99774 246 4PZ 1.99791 247 5PX 0.04265 248 5PY 0.03712 249 5PZ 0.05875 250 6PX -0.00498 251 6PY 0.00858 252 6PZ 0.00898 253 7D 0 1.67150 254 7D+1 1.67664 255 7D-1 1.68309 256 7D+2 1.68777 257 7D-2 1.67409 258 8D 0 0.29939 259 8D+1 0.30034 260 8D-1 0.29976 261 8D+2 0.30265 262 8D-2 0.29898 263 21 Ag 1S 1.98769 264 2S 0.80279 265 3S 0.33620 266 4PX 1.99778 267 4PY 1.99788 268 4PZ 1.99776 269 5PX 0.04130 270 5PY 0.05878 271 5PZ 0.03651 272 6PX -0.00946 273 6PY 0.00793 274 6PZ 0.00742 275 7D 0 1.68376 276 7D+1 1.67475 277 7D-1 1.68367 278 7D+2 1.67439 279 7D-2 1.67703 280 8D 0 0.30204 281 8D+1 0.29892 282 8D-1 0.29992 283 8D+2 0.29940 284 8D-2 0.30069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.686413 0.078667 -0.000796 -0.000788 -0.001670 -0.001659 2 N 0.078667 6.268411 0.467348 0.467354 -0.042286 -0.042288 3 C -0.000796 0.467348 5.293772 -0.201078 0.451727 -0.031872 4 C -0.000788 0.467354 -0.201078 5.293749 -0.031874 0.451717 5 C -0.001670 -0.042286 0.451727 -0.031874 5.087453 -0.055766 6 C -0.001659 -0.042288 -0.031872 0.451717 -0.055766 5.087455 7 C -0.003033 -0.034542 -0.078480 -0.078482 0.529396 0.529403 8 H 0.009467 -0.026389 0.328342 0.006609 -0.050938 -0.000985 9 H 0.009462 -0.026387 0.006609 0.328340 -0.000985 -0.050939 10 H 0.001845 0.003386 -0.017311 0.000947 0.312557 0.004461 11 H 0.001844 0.003385 0.000947 -0.017311 0.004461 0.312559 12 H 0.000284 -0.000216 0.004192 0.004192 -0.024903 -0.024904 13 Ag 0.012775 -0.000989 -0.000104 -0.000104 -0.000019 -0.000019 14 Ag 0.054325 -0.003711 -0.002263 0.003219 -0.000600 0.000489 15 Ag 0.062058 -0.002318 -0.002307 0.002736 -0.000433 0.000596 16 Ag 0.062218 -0.002693 0.002912 -0.002326 0.000542 -0.000468 17 Ag 0.054061 -0.003278 0.003038 -0.002246 0.000555 -0.000560 18 Ag -0.002312 -0.000332 0.000032 0.000031 -0.000016 -0.000015 19 Ag 0.001434 0.000058 -0.000084 -0.000036 0.000033 0.000001 20 Ag 0.005017 -0.000452 0.000033 0.000033 -0.000020 -0.000021 21 Ag 0.001438 0.000055 -0.000036 -0.000084 0.000001 0.000033 7 8 9 10 11 12 1 Ag -0.003033 0.009467 0.009462 0.001845 0.001844 0.000284 2 N -0.034542 -0.026389 -0.026387 0.003386 0.003385 -0.000216 3 C -0.078480 0.328342 0.006609 -0.017311 0.000947 0.004192 4 C -0.078482 0.006609 0.328340 0.000947 -0.017311 0.004192 5 C 0.529396 -0.050938 -0.000985 0.312557 0.004461 -0.024903 6 C 0.529403 -0.000985 -0.050939 0.004461 0.312559 -0.024904 7 C 5.000545 0.004399 0.004398 -0.017529 -0.017528 0.325348 8 H 0.004399 0.485340 -0.000066 0.001941 0.000004 -0.000071 9 H 0.004398 -0.000066 0.485342 0.000004 0.001941 -0.000071 10 H -0.017529 0.001941 0.000004 0.471844 -0.000077 -0.001797 11 H -0.017528 0.000004 0.001941 -0.000077 0.471833 -0.001796 12 H 0.325348 -0.000071 -0.000071 -0.001797 -0.001796 0.476206 13 Ag 0.000010 0.000108 0.000108 0.000002 0.000002 -0.000001 14 Ag 0.000096 0.001700 -0.002833 0.000110 -0.000227 -0.000022 15 Ag 0.000024 0.001485 -0.003298 0.000093 -0.000226 -0.000010 16 Ag 0.000030 -0.003191 0.001556 -0.000226 0.000098 -0.000012 17 Ag 0.000090 -0.002955 0.001615 -0.000228 0.000104 -0.000020 18 Ag -0.000003 0.000019 0.000014 0.000001 0.000000 0.000000 19 Ag -0.000002 -0.000125 -0.000008 -0.000002 0.000000 0.000000 20 Ag -0.000002 0.000029 0.000035 0.000001 0.000001 0.000000 21 Ag -0.000002 -0.000008 -0.000123 0.000000 -0.000002 0.000000 13 14 15 16 17 18 1 Ag 0.012775 0.054325 0.062058 0.062218 0.054061 -0.002312 2 N -0.000989 -0.003711 -0.002318 -0.002693 -0.003278 -0.000332 3 C -0.000104 -0.002263 -0.002307 0.002912 0.003038 0.000032 4 C -0.000104 0.003219 0.002736 -0.002326 -0.002246 0.000031 5 C -0.000019 -0.000600 -0.000433 0.000542 0.000555 -0.000016 6 C -0.000019 0.000489 0.000596 -0.000468 -0.000560 -0.000015 7 C 0.000010 0.000096 0.000024 0.000030 0.000090 -0.000003 8 H 0.000108 0.001700 0.001485 -0.003191 -0.002955 0.000019 9 H 0.000108 -0.002833 -0.003298 0.001556 0.001615 0.000014 10 H 0.000002 0.000110 0.000093 -0.000226 -0.000228 0.000001 11 H 0.000002 -0.000227 -0.000226 0.000098 0.000104 0.000000 12 H -0.000001 -0.000022 -0.000010 -0.000012 -0.000020 0.000000 13 Ag 18.652086 -0.006575 -0.026278 -0.026369 -0.006895 0.026386 14 Ag -0.006575 18.626740 0.024663 0.022044 0.013553 0.017581 15 Ag -0.026278 0.024663 18.622051 0.021378 0.022107 0.095350 16 Ag -0.026369 0.022044 0.021378 18.623006 0.024772 0.095399 17 Ag -0.006895 0.013553 0.022107 0.024772 18.625705 0.017459 18 Ag 0.026386 0.017581 0.095350 0.095399 0.017459 18.956503 19 Ag 0.023453 0.017593 0.017105 0.099692 0.078696 -0.018818 20 Ag 0.022934 0.096332 0.016867 0.016979 0.096495 -0.003412 21 Ag 0.023286 0.078637 0.099881 0.017243 0.017480 -0.018922 19 20 21 1 Ag 0.001434 0.005017 0.001438 2 N 0.000058 -0.000452 0.000055 3 C -0.000084 0.000033 -0.000036 4 C -0.000036 0.000033 -0.000084 5 C 0.000033 -0.000020 0.000001 6 C 0.000001 -0.000021 0.000033 7 C -0.000002 -0.000002 -0.000002 8 H -0.000125 0.000029 -0.000008 9 H -0.000008 0.000035 -0.000123 10 H -0.000002 0.000001 0.000000 11 H 0.000000 0.000001 -0.000002 12 H 0.000000 0.000000 0.000000 13 Ag 0.023453 0.022934 0.023286 14 Ag 0.017593 0.096332 0.078637 15 Ag 0.017105 0.016867 0.099881 16 Ag 0.099692 0.016979 0.017243 17 Ag 0.078696 0.096495 0.017480 18 Ag -0.018818 -0.003412 -0.018922 19 Ag 18.962351 -0.019971 -0.004046 20 Ag -0.019971 18.943903 -0.019987 21 Ag -0.004046 -0.019987 18.962316 Mulliken atomic charges: 1 1 Ag -0.031051 2 N -0.102783 3 C -0.224618 4 C -0.224596 5 C -0.177215 6 C -0.177216 7 C -0.164135 8 H 0.245287 9 H 0.245285 10 H 0.239979 11 H 0.239987 12 H 0.243599 13 Ag 0.306203 14 Ag 0.059149 15 Ag 0.048476 16 Ag 0.047417 17 Ag 0.060454 18 Ag -0.164946 19 Ag -0.157323 20 Ag -0.154792 21 Ag -0.157161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.031051 2 N -0.102783 3 C 0.020670 4 C 0.020689 5 C 0.062764 6 C 0.062771 7 C 0.079464 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 Ag 0.306203 14 Ag 0.059149 15 Ag 0.048476 16 Ag 0.047417 17 Ag 0.060454 18 Ag -0.164946 19 Ag -0.157323 20 Ag -0.154792 21 Ag -0.157161 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 11787.5075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5290 Y= -0.0005 Z= 0.1749 Tot= 8.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.5219 YY= -232.6479 ZZ= -243.8740 XY= 0.0084 XZ= -0.8222 YZ= 0.0641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.1594 YY= -16.9666 ZZ= -28.1928 XY= 0.0084 XZ= -0.8222 YZ= 0.0641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -173.9767 YYY= 0.0318 ZZZ= -0.0460 XYY= 58.4724 XXY= -0.0634 XXZ= 1.6176 XZZ= 125.4253 YZZ= 0.0305 YYZ= -0.8029 XYZ= -0.5326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7401.0402 YYYY= -3681.1326 ZZZZ= -3539.3252 XXXY= 0.1918 XXXZ= -15.1635 YYYX= -0.1001 YYYZ= 0.5370 ZZZX= 10.7250 ZZZY= -1.3630 XXYY= -2191.5078 XXZZ= -2608.5493 YYZZ= -1168.4815 XXYZ= 3.3483 YYXZ= -0.3428 ZZXY= -0.1844 N-N= 3.258449764705D+03 E-N=-1.022621951554D+04 KE= 7.865483672380D+02 Orbital energies and kinetic energies (alpha): 1 2 112 (A)--O -0.28766 2.54505 113 (A)--O -0.20939 0.82816 114 (A)--O -0.20900 0.82822 115 (A)--O -0.18828 0.85556 116 (A)--O -0.13650 0.63485 117 (A)--V -0.08088 0.53933 118 (A)--V -0.08052 0.55451 119 (A)--V -0.07950 0.60714 120 (A)--V -0.07340 0.54463 121 (A)--V -0.06856 1.47415 Total kinetic energy from orbitals= 7.865483672380D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 17 08:37:54 2008, MaxMem= 1009254400 cpu: 6.3 (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= 42538 LenC2= 6759 LenP2D= 27708. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 08:38:29 2008, MaxMem= 1009254400 cpu: 98.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 08:38:40 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 08:41:18 2008, MaxMem= 1009254400 cpu: 586.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.35557516D+00-1.81584663D-04 6.88215548D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004767 -0.001084138 0.007734778 2 7 -0.000026468 0.000011309 -0.012703123 3 6 0.005510189 -0.000017254 0.002208241 4 6 -0.005499493 -0.000004709 0.002214839 5 6 0.001644407 0.000009097 -0.001132032 6 6 -0.001653576 0.000012338 -0.001173669 7 6 0.000022174 -0.000016883 0.003106387 8 1 -0.001002758 -0.000004410 0.000867732 9 1 0.001010092 -0.000007310 0.000867603 10 1 -0.000754062 0.000003132 -0.000360815 11 1 0.000752545 0.000001951 -0.000358486 12 1 -0.000002418 0.000008753 -0.000878169 13 47 -0.000037901 0.002100359 -0.003873807 14 47 -0.000546674 0.000820019 -0.001598507 15 47 -0.000553831 -0.000348032 -0.001256350 16 47 0.000597245 -0.000376091 -0.001212700 17 47 0.000504742 0.000797208 -0.001620564 18 47 0.000028584 -0.001335929 0.002645668 19 47 0.001560693 -0.001043918 0.002371577 20 47 -0.000018964 0.001557018 0.001769840 21 47 -0.001539292 -0.001082509 0.002381560 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703123 RMS 0.002453854 Leave Link 716 at Thu Jul 17 08:41:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007341272 RMS 0.000914367 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 --- 0.00230 0.01302 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02065 0.02133 0.02161 0.02276 Eigenvalues --- 0.02704 0.02712 0.04257 0.04347 0.04408 Eigenvalues --- 0.04988 0.05424 0.05547 0.05622 0.05823 Eigenvalues --- 0.05994 0.06108 0.06285 0.06316 0.06410 Eigenvalues --- 0.07060 0.07398 0.07444 0.08571 0.08580 Eigenvalues --- 0.09540 0.09543 0.10339 0.11286 0.11768 Eigenvalues --- 0.12278 0.12942 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23502 Eigenvalues --- 0.25000 0.35038 0.35039 0.35048 0.35200 Eigenvalues --- 0.35201 0.40781 0.42181 0.44453 0.44570 Eigenvalues --- 0.52183 0.536331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62271859D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02443297 RMS(Int)= 0.00004738 Iteration 2 RMS(Cart)= 0.00001956 RMS(Int)= 0.00003918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91855 -0.00734 0.00000 -0.14254 -0.14254 4.77601 R2 5.47979 0.00056 0.00000 0.00959 0.00960 5.48939 R3 5.57770 -0.00045 0.00000 0.00014 0.00014 5.57784 R4 5.57630 -0.00044 0.00000 0.00025 0.00024 5.57654 R5 5.48055 0.00055 0.00000 0.00963 0.00965 5.49020 R6 2.55695 0.00485 0.00000 0.00923 0.00923 2.56618 R7 2.55700 0.00482 0.00000 0.00918 0.00918 2.56617 R8 2.65913 -0.00040 0.00000 -0.00088 -0.00088 2.65824 R9 2.05612 -0.00131 0.00000 -0.00373 -0.00373 2.05239 R10 2.65919 -0.00042 0.00000 -0.00094 -0.00094 2.65825 R11 2.05613 -0.00132 0.00000 -0.00375 -0.00375 2.05238 R12 2.65747 0.00172 0.00000 0.00344 0.00344 2.66092 R13 2.05351 -0.00084 0.00000 -0.00236 -0.00236 2.05115 R14 2.65741 0.00175 0.00000 0.00350 0.00350 2.66091 R15 2.05350 -0.00083 0.00000 -0.00235 -0.00235 2.05114 R16 2.05597 -0.00088 0.00000 -0.00249 -0.00249 2.05347 R17 5.62529 0.00015 0.00000 0.00024 0.00018 5.62546 R18 5.48720 0.00106 0.00000 0.00929 0.00929 5.49649 R19 5.48287 0.00110 0.00000 0.00960 0.00960 5.49247 R20 5.62740 0.00013 0.00000 0.00010 0.00004 5.62745 R21 5.55841 0.00199 0.00000 0.02542 0.02544 5.58385 R22 5.54471 0.00184 0.00000 0.02320 0.02318 5.56790 R23 5.64953 0.00145 0.00000 0.01647 0.01645 5.66598 R24 5.54413 0.00184 0.00000 0.02318 0.02317 5.56730 R25 5.39143 0.00056 0.00000 0.00717 0.00715 5.39858 R26 5.36574 0.00053 0.00000 0.00588 0.00590 5.37163 R27 5.34694 -0.00046 0.00000 -0.00170 -0.00170 5.34524 R28 5.34684 -0.00036 0.00000 -0.00335 -0.00327 5.34357 R29 5.42508 0.00035 0.00000 0.00571 0.00571 5.43079 R30 5.39094 -0.00107 0.00000 -0.00943 -0.00943 5.38150 R31 5.42415 -0.00149 0.00000 -0.01431 -0.01430 5.40985 R32 5.39269 0.00056 0.00000 0.00710 0.00708 5.39977 R33 5.39156 -0.00109 0.00000 -0.00957 -0.00958 5.38198 R34 5.42283 -0.00148 0.00000 -0.01417 -0.01417 5.40866 R35 5.34721 -0.00036 0.00000 -0.00334 -0.00326 5.34395 R36 5.34698 -0.00046 0.00000 -0.00173 -0.00172 5.34526 A1 2.37892 -0.00003 0.00000 0.00016 0.00017 2.37909 A2 2.38226 -0.00013 0.00000 -0.00076 -0.00076 2.38150 A3 2.38236 -0.00014 0.00000 -0.00081 -0.00081 2.38154 A4 2.37784 -0.00002 0.00000 0.00019 0.00020 2.37803 A5 1.52191 0.00016 0.00000 0.00065 0.00064 1.52255 A6 1.52308 0.00016 0.00000 0.00057 0.00056 1.52365 A7 2.10315 0.00044 0.00000 0.00101 0.00101 2.10416 A8 2.10311 0.00044 0.00000 0.00102 0.00102 2.10413 A9 2.07692 -0.00087 0.00000 -0.00203 -0.00203 2.07490 A10 2.13576 -0.00030 0.00000 -0.00055 -0.00055 2.13521 A11 2.03318 0.00034 0.00000 0.00143 0.00143 2.03461 A12 2.11424 -0.00004 0.00000 -0.00088 -0.00088 2.11337 A13 2.13577 -0.00030 0.00000 -0.00057 -0.00057 2.13520 A14 2.03320 0.00033 0.00000 0.00141 0.00141 2.03462 A15 2.11421 -0.00003 0.00000 -0.00084 -0.00084 2.11337 A16 2.07037 0.00064 0.00000 0.00200 0.00200 2.07237 A17 2.09338 -0.00028 0.00000 -0.00077 -0.00077 2.09262 A18 2.11943 -0.00036 0.00000 -0.00123 -0.00123 2.11820 A19 2.07034 0.00065 0.00000 0.00204 0.00204 2.07238 A20 2.09337 -0.00029 0.00000 -0.00078 -0.00078 2.09259 A21 2.11948 -0.00036 0.00000 -0.00126 -0.00126 2.11822 A22 2.07721 0.00019 0.00000 -0.00089 -0.00089 2.07632 A23 2.10296 -0.00009 0.00000 0.00046 0.00046 2.10341 A24 2.10302 -0.00010 0.00000 0.00043 0.00043 2.10345 A25 1.51290 -0.00003 0.00000 0.00066 0.00067 1.51357 A26 2.03101 -0.00055 0.00000 -0.00509 -0.00508 2.02592 A27 1.99218 -0.00018 0.00000 -0.00173 -0.00171 1.99046 A28 1.51335 -0.00003 0.00000 0.00064 0.00065 1.51400 A29 2.05989 -0.00076 0.00000 -0.00707 -0.00705 2.05285 A30 2.00056 -0.00026 0.00000 -0.00146 -0.00146 1.99910 A31 2.00080 -0.00026 0.00000 -0.00148 -0.00148 1.99932 A32 2.05981 -0.00076 0.00000 -0.00707 -0.00704 2.05277 A33 2.03199 -0.00056 0.00000 -0.00518 -0.00517 2.02681 A34 1.99237 -0.00018 0.00000 -0.00174 -0.00172 1.99064 A35 1.61159 -0.00050 0.00000 -0.00477 -0.00479 1.60681 A36 2.99541 -0.00096 0.00000 -0.00851 -0.00849 2.98692 A37 1.61044 -0.00048 0.00000 -0.00462 -0.00464 1.60580 A38 1.52180 0.00035 0.00000 0.00336 0.00334 1.52514 A39 2.99036 -0.00040 0.00000 -0.00424 -0.00473 2.98563 A40 1.52156 0.00035 0.00000 0.00337 0.00335 1.52490 A41 1.61968 -0.00007 0.00000 -0.00064 -0.00064 1.61905 A42 2.10253 -0.00013 0.00000 -0.00070 -0.00071 2.10181 A43 2.13484 -0.00059 0.00000 -0.00570 -0.00572 2.12911 A44 1.57724 -0.00002 0.00000 -0.00008 -0.00008 1.57716 A45 2.12214 0.00048 0.00000 0.00479 0.00479 2.12693 A46 2.13242 0.00037 0.00000 0.00463 0.00460 2.13702 A47 1.61266 0.00116 0.00000 0.01204 0.01206 1.62471 A48 1.62743 -0.00006 0.00000 -0.00059 -0.00059 1.62684 A49 2.10250 -0.00027 0.00000 -0.00272 -0.00274 2.09976 A50 2.07840 0.00010 0.00000 0.00099 0.00099 2.07938 A51 1.56460 0.00002 0.00000 0.00007 0.00007 1.56467 A52 2.15755 0.00025 0.00000 0.00343 0.00342 2.16097 A53 2.11569 0.00051 0.00000 0.00584 0.00584 2.12153 A54 1.66657 0.00077 0.00000 0.00958 0.00958 1.67615 A55 1.62852 -0.00006 0.00000 -0.00067 -0.00067 1.62785 A56 2.10275 -0.00027 0.00000 -0.00271 -0.00273 2.10002 A57 2.07861 0.00010 0.00000 0.00099 0.00098 2.07959 A58 1.56599 0.00001 0.00000 -0.00002 -0.00002 1.56597 A59 2.11780 0.00050 0.00000 0.00571 0.00570 2.12350 A60 2.15874 0.00024 0.00000 0.00336 0.00335 2.16209 A61 1.66805 0.00076 0.00000 0.00945 0.00945 1.67750 A62 1.61914 -0.00007 0.00000 -0.00062 -0.00062 1.61852 A63 2.13379 -0.00059 0.00000 -0.00564 -0.00566 2.12812 A64 2.10227 -0.00013 0.00000 -0.00071 -0.00072 2.10155 A65 1.57536 -0.00001 0.00000 0.00003 0.00003 1.57539 A66 2.13158 0.00037 0.00000 0.00468 0.00465 2.13623 A67 2.12060 0.00049 0.00000 0.00489 0.00490 2.12550 A68 1.61295 0.00116 0.00000 0.01204 0.01206 1.62501 D1 -2.36970 0.00003 0.00000 0.00012 0.00011 -2.36959 D2 0.77034 0.00003 0.00000 0.00011 0.00010 0.77044 D3 2.34324 0.00000 0.00000 -0.00020 -0.00021 2.34304 D4 -0.79990 0.00000 0.00000 -0.00022 -0.00022 -0.80012 D5 0.77406 0.00000 0.00000 -0.00059 -0.00058 0.77347 D6 -2.36909 0.00000 0.00000 -0.00060 -0.00060 -2.36968 D7 -0.79574 -0.00003 0.00000 -0.00083 -0.00082 -0.79656 D8 2.34430 -0.00003 0.00000 -0.00084 -0.00083 2.34347 D9 -3.12722 -0.00004 0.00000 -0.00046 -0.00046 -3.12768 D10 2.12967 -0.00043 0.00000 -0.00463 -0.00463 2.12504 D11 -2.13870 0.00063 0.00000 0.00755 0.00752 -2.13119 D12 0.01288 -0.00002 0.00000 0.00002 0.00002 0.01290 D13 -1.01341 -0.00041 0.00000 -0.00414 -0.00415 -1.01757 D14 1.00140 0.00065 0.00000 0.00804 0.00799 1.00939 D15 -3.12587 -0.00004 0.00000 -0.00049 -0.00049 -3.12636 D16 -2.10430 0.00051 0.00000 0.00639 0.00638 -2.09792 D17 2.13671 -0.00049 0.00000 -0.00625 -0.00624 2.13046 D18 0.01391 -0.00002 0.00000 -0.00006 -0.00006 0.01385 D19 1.03548 0.00053 0.00000 0.00682 0.00681 1.04229 D20 -1.00669 -0.00047 0.00000 -0.00582 -0.00582 -1.01251 D21 3.12687 0.00004 0.00000 0.00049 0.00048 3.12736 D22 2.10416 -0.00050 0.00000 -0.00631 -0.00631 2.09785 D23 -2.13422 0.00048 0.00000 0.00615 0.00615 -2.12807 D24 -0.01322 0.00002 0.00000 0.00000 0.00000 -0.01322 D25 -1.03594 -0.00052 0.00000 -0.00680 -0.00679 -1.04272 D26 1.00887 0.00046 0.00000 0.00566 0.00566 1.01454 D27 3.12623 0.00004 0.00000 0.00046 0.00046 3.12669 D28 2.13793 -0.00063 0.00000 -0.00756 -0.00752 2.13041 D29 -2.13124 0.00044 0.00000 0.00466 0.00467 -2.12657 D30 -0.01356 0.00002 0.00000 0.00003 0.00004 -0.01352 D31 -1.00186 -0.00065 0.00000 -0.00799 -0.00794 -1.00981 D32 1.01215 0.00042 0.00000 0.00423 0.00424 1.01640 D33 3.14020 0.00000 0.00000 -0.00004 -0.00004 3.14017 D34 -0.00135 0.00000 0.00000 -0.00004 -0.00004 -0.00139 D35 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D36 -3.14141 0.00000 0.00000 -0.00003 -0.00003 -3.14145 D37 -3.14021 0.00000 0.00000 0.00005 0.00005 -3.14016 D38 0.00121 0.00000 0.00000 0.00007 0.00007 0.00128 D39 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D40 3.14128 0.00000 0.00000 0.00006 0.00006 3.14134 D41 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D43 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D44 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D45 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D46 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D47 -3.14140 0.00000 0.00000 -0.00004 -0.00004 -3.14144 D48 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D49 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D50 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D51 3.14147 0.00000 0.00000 0.00004 0.00004 3.14152 D52 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D53 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D54 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D55 -3.14141 0.00000 0.00000 -0.00005 -0.00005 -3.14146 D56 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D57 -0.01311 0.00002 0.00000 0.00000 0.00000 -0.01310 D58 0.89702 -0.00040 0.00000 -0.00395 -0.00392 0.89310 D59 -0.94932 0.00068 0.00000 0.00630 0.00628 -0.94304 D60 -0.01356 0.00002 0.00000 0.00003 0.00004 -0.01352 D61 0.85552 0.00007 0.00000 0.00061 0.00061 0.85613 D62 -0.89922 0.00021 0.00000 0.00127 0.00127 -0.89795 D63 0.01289 -0.00002 0.00000 0.00002 0.00002 0.01291 D64 0.89838 -0.00021 0.00000 -0.00121 -0.00120 0.89718 D65 -0.85615 -0.00006 0.00000 -0.00054 -0.00054 -0.85669 D66 0.01379 -0.00002 0.00000 -0.00006 -0.00006 0.01373 D67 -0.89551 0.00039 0.00000 0.00377 0.00375 -0.89177 D68 0.95008 -0.00068 0.00000 -0.00636 -0.00634 0.94375 D69 -0.00054 0.00000 0.00000 0.00005 0.00005 -0.00049 D70 -0.91751 0.00032 0.00000 0.00394 0.00396 -0.91356 D71 0.94527 -0.00036 0.00000 -0.00313 -0.00316 0.94212 D72 0.02830 -0.00004 0.00000 0.00076 0.00075 0.02905 D73 0.00054 0.00000 0.00000 -0.00005 -0.00005 0.00049 D74 0.95762 -0.00061 0.00000 -0.00645 -0.00648 0.95113 D75 -0.95818 0.00061 0.00000 0.00645 0.00648 -0.95170 D76 -0.00110 0.00000 0.00000 0.00004 0.00004 -0.00106 D77 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00049 D78 -0.92500 0.00019 0.00000 0.00255 0.00256 -0.92244 D79 0.92588 -0.00020 0.00000 -0.00264 -0.00264 0.92324 D80 0.00034 0.00000 0.00000 -0.00004 -0.00004 0.00031 D81 -0.00054 0.00000 0.00000 0.00005 0.00005 -0.00049 D82 -0.94559 0.00036 0.00000 0.00318 0.00321 -0.94238 D83 0.91673 -0.00031 0.00000 -0.00381 -0.00383 0.91290 D84 -0.02832 0.00004 0.00000 -0.00068 -0.00067 -0.02899 Item Value Threshold Converged? Maximum Force 0.007341 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.098115 0.001800 NO RMS Displacement 0.024438 0.001200 NO Predicted change in Energy=-8.317647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 08:41:42 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 47 0 -0.000416 0.015241 -0.213083 2 7 0 -0.000184 -0.003378 2.314206 3 6 0 1.169225 -0.008520 3.004517 4 6 0 -1.169484 -0.006580 3.004700 5 6 0 1.213015 -0.017185 4.410489 6 6 0 -1.213052 -0.015169 4.410687 7 6 0 0.000034 -0.020637 5.125610 8 1 0 2.081416 -0.005576 2.415058 9 1 0 -2.081764 -0.002012 2.415393 10 1 0 2.170366 -0.021102 4.921957 11 1 0 -2.170334 -0.017443 4.922290 12 1 0 0.000133 -0.027365 6.212241 13 47 0 0.002016 -0.013886 -4.471398 14 47 0 -1.438219 1.430417 -2.303114 15 47 0 -1.419650 -1.425701 -2.362915 16 47 0 1.453971 -1.389406 -2.362500 17 47 0 1.404091 1.466938 -2.301300 18 47 0 0.036811 -2.961524 -4.268106 19 47 0 2.937642 0.140806 -4.272742 20 47 0 -0.035437 2.973151 -4.214410 21 47 0 -2.936490 0.068192 -4.276789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.527358 0.000000 3 C 3.423678 1.357966 0.000000 4 C 3.423642 1.357960 2.338710 0.000000 5 C 4.780260 2.422075 1.406681 2.766344 0.000000 6 C 4.780236 2.422070 2.766333 1.406688 2.426067 7 C 5.338814 2.811458 2.422023 2.422030 1.408096 8 H 3.352847 2.084042 1.086076 3.303941 2.176235 9 H 3.352789 2.084039 3.303943 1.086075 3.851780 10 H 5.575146 3.392929 2.163104 3.851062 1.085419 11 H 5.575094 3.392913 3.851050 2.163093 3.421840 12 H 6.425466 3.898109 3.414180 3.414199 2.171980 13 Ag 4.258415 6.785612 7.566486 7.567332 8.964064 14 Ag 2.904863 5.044141 6.086070 5.505458 7.361865 15 Ag 2.951663 5.090515 6.125357 5.557678 7.402287 16 Ag 2.950978 5.089913 5.549125 6.132011 6.914798 17 Ag 2.905291 5.043482 5.512153 6.078502 6.876572 18 Ag 5.030480 7.216566 7.930550 7.942326 9.239621 19 Ag 5.012862 7.213840 7.490534 8.357713 8.854254 20 Ag 4.976050 7.175220 7.902814 7.891794 9.213557 21 Ag 5.013686 7.215832 8.359438 7.493196 9.627798 6 7 8 9 10 6 C 0.000000 7 C 1.408092 0.000000 8 H 3.851771 3.417524 0.000000 9 H 2.176243 3.417530 4.163182 0.000000 10 H 3.421833 2.179866 2.508524 4.935974 0.000000 11 H 1.085418 2.179873 4.935963 2.508509 4.340701 12 H 2.171996 1.086652 4.330220 4.330243 2.524833 13 Ag 8.964810 9.597011 7.193556 7.195149 9.640379 14 Ag 6.871357 7.704549 6.058965 4.972958 8.205513 15 Ag 6.921991 7.750337 6.091244 5.029663 8.241994 16 Ag 7.407942 7.749791 5.013356 6.103650 7.446394 17 Ag 7.355056 7.703457 4.987093 6.046172 7.414639 18 Ag 9.250114 9.843377 7.588328 7.610271 9.882074 19 Ag 9.625722 9.848078 6.743977 8.363372 9.228077 20 Ag 9.203756 9.808160 7.569922 7.549393 9.864295 21 Ag 8.857169 9.850695 8.364547 6.746909 10.521639 11 12 13 14 15 11 H 0.000000 12 H 2.524876 0.000000 13 Ag 9.641603 10.683648 0.000000 14 Ag 7.405320 8.758154 2.976868 0.000000 15 Ag 7.457944 8.803660 2.908618 2.856804 0.000000 16 Ag 8.251427 8.803124 2.906489 4.039763 2.873851 17 Ag 8.195130 8.756964 2.977916 2.842545 4.042855 18 Ag 9.899621 10.883396 2.954845 5.032499 2.847768 19 Ag 10.519747 10.890001 2.946403 4.968972 5.008730 20 Ag 9.847879 10.849858 2.998306 2.828582 4.969304 21 Ag 9.231327 10.892780 2.946087 2.827697 2.862767 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.857435 0.000000 18 Ag 2.848023 5.034785 0.000000 19 Ag 2.862141 2.827895 4.247269 0.000000 20 Ag 4.967878 2.828588 5.935358 4.106675 0.000000 21 Ag 5.006521 4.969879 4.244971 5.874583 4.105945 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.330596 -0.000968 0.008473 2 7 0 -4.857908 -0.000944 0.023600 3 6 0 -5.548282 1.168388 0.034444 4 6 0 -5.548349 -1.170272 0.019193 5 6 0 -6.954267 1.212071 0.041414 6 6 0 -6.954344 -1.213944 0.025591 7 6 0 -7.669334 -0.000939 0.036975 8 1 0 -4.958864 2.080605 0.037505 9 1 0 -4.958992 -2.082487 0.010247 10 1 0 -7.465786 2.169364 0.050073 11 1 0 -7.465904 -2.171245 0.021709 12 1 0 -8.755973 -0.000921 0.042201 13 47 0 1.927675 0.001471 0.043498 14 47 0 -0.238541 -1.430608 -1.411973 15 47 0 -0.182688 -1.428293 1.444284 16 47 0 -0.183192 1.445489 1.424343 17 47 0 -0.240443 1.411864 -1.432320 18 47 0 1.720308 0.019481 2.991003 19 47 0 1.729091 2.937922 -0.094758 20 47 0 1.674816 -0.018991 -2.944056 21 47 0 1.733322 -2.936528 -0.055571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0908745 0.0618084 0.0614514 Leave Link 202 at Thu Jul 17 08:41:55 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3262.9509742532 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 Thu Jul 17 08:42:06 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= 42538 LenC2= 6771 LenP2D= 27778. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 08:42:30 2008, MaxMem= 1009254400 cpu: 55.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 08:42:41 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13357.7687361497 Leave Link 401 at Thu Jul 17 08:43:09 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29598318249 DIIS: error= 5.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29598318249 IErMin= 1 ErrMin= 5.65D-04 ErrMax= 5.65D-04 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=6.26D-03 OVMax= 8.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -1706.29615947642 Delta-E= -0.000176293932 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29615947642 IErMin= 2 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.190D+00 0.810D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.190D+00 0.810D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=3.44D-03 DE=-1.76D-04 OVMax= 5.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.60D-05 CP: 1.00D+00 9.71D-01 E= -1706.29612782777 Delta-E= 0.000031648655 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29615947642 IErMin= 2 ErrMin= 3.02D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: -0.145D-01 0.592D+00 0.422D+00 Coeff-En: 0.000D+00 0.652D+00 0.348D+00 Coeff: -0.486D-02 0.632D+00 0.373D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.80D-03 DE= 3.16D-05 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.01D+00 4.31D-01 E= -1706.29618376510 Delta-E= -0.000055937330 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29618376510 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.156D-01 0.366D+00 0.232D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-01 0.366D+00 0.231D+00 0.418D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=3.16D-04 DE=-5.59D-05 OVMax= 3.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.31D-06 CP: 1.00D+00 1.02D+00 4.12D-01 6.84D-01 E= -1706.29618531992 Delta-E= -0.000001554825 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29618531992 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.879D-01 0.566D-01 0.175D+00 0.686D+00 Coeff: -0.567D-02 0.879D-01 0.566D-01 0.175D+00 0.686D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=8.38D-05 DE=-1.55D-06 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.02D+00 4.20D-01 6.80D-01 1.02D+00 E= -1706.29618535163 Delta-E= -0.000000031711 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29618535163 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03-0.863D-02-0.585D-02 0.422D-01 0.425D+00 0.548D+00 Coeff: -0.547D-03-0.863D-02-0.585D-02 0.422D-01 0.425D+00 0.548D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=5.27D-05 DE=-3.17D-08 OVMax= 6.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 1.02D+00 4.16D-01 7.17D-01 1.01D+00 CP: 7.42D-01 E= -1706.29618537386 Delta-E= -0.000000022232 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29618537386 IErMin= 7 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.143D-01-0.936D-02 0.105D-01 0.196D+00 0.361D+00 Coeff-Com: 0.456D+00 Coeff: 0.182D-03-0.143D-01-0.936D-02 0.105D-01 0.196D+00 0.361D+00 Coeff: 0.456D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=1.12D-05 DE=-2.22D-08 OVMax= 1.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 4.16D-01 7.18D-01 1.03D+00 CP: 7.13D-01 7.85D-01 E= -1706.29618537576 Delta-E= -0.000000001894 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29618537576 IErMin= 8 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.428D-02-0.257D-02 0.204D-03 0.216D-01 0.857D-01 Coeff-Com: 0.144D+00 0.755D+00 Coeff: 0.118D-03-0.428D-02-0.257D-02 0.204D-03 0.216D-01 0.857D-01 Coeff: 0.144D+00 0.755D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.45D-06 DE=-1.89D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.34D-08 CP: 1.00D+00 1.02D+00 4.17D-01 7.18D-01 1.04D+00 CP: 7.49D-01 8.00D-01 9.40D-01 E= -1706.29618536927 Delta-E= 0.000000006491 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29618537576 IErMin= 9 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 6.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.143D-02-0.852D-03-0.905D-03-0.539D-02 0.193D-01 Coeff-Com: 0.430D-01 0.435D+00 0.511D+00 Coeff: 0.661D-04-0.143D-02-0.852D-03-0.905D-03-0.539D-02 0.193D-01 Coeff: 0.430D-01 0.435D+00 0.511D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=1.26D-06 DE= 6.49D-09 OVMax= 3.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.02D+00 4.17D-01 7.19D-01 1.04D+00 CP: 7.44D-01 8.07D-01 1.03D+00 8.03D-01 E= -1706.29618537349 Delta-E= -0.000000004221 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29618537576 IErMin=10 ErrMin= 8.51D-08 ErrMax= 8.51D-08 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.197D-03-0.119D-03-0.438D-03-0.524D-02-0.156D-02 Coeff-Com: 0.237D-02 0.135D+00 0.277D+00 0.593D+00 Coeff: 0.182D-04-0.197D-03-0.119D-03-0.438D-03-0.524D-02-0.156D-02 Coeff: 0.237D-02 0.135D+00 0.277D+00 0.593D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=9.50D-07 DE=-4.22D-09 OVMax= 3.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.02D+00 4.17D-01 7.19D-01 1.04D+00 CP: 7.48D-01 8.20D-01 1.04D+00 9.24D-01 7.21D-01 E= -1706.29618537473 Delta-E= -0.000000001242 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.29618537576 IErMin=11 ErrMin= 6.39D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.222D-03 0.137D-03-0.106D-03-0.233D-02-0.595D-02 Coeff-Com: -0.936D-02-0.832D-02 0.647D-01 0.394D+00 0.567D+00 Coeff: -0.329D-05 0.222D-03 0.137D-03-0.106D-03-0.233D-02-0.595D-02 Coeff: -0.936D-02-0.832D-02 0.647D-01 0.394D+00 0.567D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=2.54D-07 DE=-1.24D-09 OVMax= 1.05D-06 SCF Done: E(RB+HF-LYP) = -1706.29618537 A.U. after 11 cycles Convg = 0.9215D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865216150694D+02 PE=-1.023527106866D+04 EE= 4.479502293960D+03 Leave Link 502 at Thu Jul 17 08:50:45 2008, MaxMem= 1009254400 cpu: 1774.6 (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= 42538 LenC2= 6771 LenP2D= 27778. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 08:51:21 2008, MaxMem= 1009254400 cpu: 98.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 08:51:32 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 08:54:11 2008, MaxMem= 1009254400 cpu: 593.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.46047926D+00-9.91455728D-05 6.27044451D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004539 -0.000942891 0.006435004 2 7 0.000003233 -0.000016550 -0.007353379 3 6 0.000703784 -0.000010516 0.001361404 4 6 -0.000702100 -0.000003068 0.001367832 5 6 -0.000497866 0.000006847 -0.000635509 6 6 0.000493043 0.000005831 -0.000640105 7 6 0.000002567 0.000000528 0.000150920 8 1 -0.000177851 0.000002003 -0.000142445 9 1 0.000177136 0.000000166 -0.000142392 10 1 0.000036494 0.000001561 0.000055121 11 1 -0.000035925 0.000001215 0.000057582 12 1 -0.000001961 0.000003125 -0.000021962 13 47 -0.000033475 0.001907452 -0.003632380 14 47 -0.000204232 0.000444459 -0.001443333 15 47 -0.000191544 -0.000031978 -0.001046948 16 47 0.000224667 -0.000063142 -0.001007297 17 47 0.000173264 0.000414701 -0.001464200 18 47 0.000024605 -0.001128507 0.002321909 19 47 0.001363428 -0.000938618 0.002080086 20 47 -0.000016412 0.001321215 0.001612700 21 47 -0.001345395 -0.000973834 0.002087392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007353379 RMS 0.001550337 Leave Link 716 at Thu Jul 17 08:54:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005942685 RMS 0.000606853 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= 1.74D+00 RLast= 1.60D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01111 0.01300 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02133 0.02161 Eigenvalues --- 0.02276 0.02707 0.02713 0.04263 0.04354 Eigenvalues --- 0.04397 0.05421 0.05549 0.05615 0.05797 Eigenvalues --- 0.05985 0.06103 0.06283 0.06315 0.06404 Eigenvalues --- 0.06868 0.07391 0.07429 0.08493 0.08579 Eigenvalues --- 0.09275 0.09527 0.09845 0.11263 0.11624 Eigenvalues --- 0.12262 0.12967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16129 0.22000 0.22011 0.23504 Eigenvalues --- 0.25000 0.35038 0.35046 0.35142 0.35201 Eigenvalues --- 0.35824 0.40792 0.42353 0.44433 0.44570 Eigenvalues --- 0.53632 0.607871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.02622970D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03818850 RMS(Int)= 0.01157945 Iteration 2 RMS(Cart)= 0.02649838 RMS(Int)= 0.00036314 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77601 -0.00594 -0.28508 -0.07326 -0.35833 4.41768 R2 5.48939 0.00050 0.01921 0.00603 0.02539 5.51478 R3 5.57784 -0.00040 0.00027 -0.00326 -0.00303 5.57480 R4 5.57654 -0.00039 0.00049 -0.00320 -0.00275 5.57379 R5 5.49020 0.00049 0.01931 0.00598 0.02544 5.51564 R6 2.56618 0.00066 0.01847 -0.01053 0.00794 2.57412 R7 2.56617 0.00066 0.01835 -0.01042 0.00793 2.57411 R8 2.65824 -0.00052 -0.00177 -0.00209 -0.00386 2.65438 R9 2.05239 -0.00007 -0.00746 0.00527 -0.00219 2.05019 R10 2.65825 -0.00052 -0.00187 -0.00203 -0.00391 2.65435 R11 2.05238 -0.00007 -0.00750 0.00530 -0.00220 2.05019 R12 2.66092 -0.00021 0.00689 -0.00705 -0.00017 2.66075 R13 2.05115 0.00006 -0.00472 0.00421 -0.00051 2.05064 R14 2.66091 -0.00021 0.00700 -0.00714 -0.00014 2.66077 R15 2.05114 0.00006 -0.00471 0.00421 -0.00050 2.05064 R16 2.05347 -0.00002 -0.00499 0.00374 -0.00124 2.05223 R17 5.62546 0.00011 0.00035 -0.00202 -0.00221 5.62325 R18 5.49649 0.00095 0.01858 0.00749 0.02598 5.52247 R19 5.49247 0.00098 0.01920 0.00778 0.02689 5.51936 R20 5.62745 0.00009 0.00009 -0.00217 -0.00263 5.62481 R21 5.58385 0.00170 0.05087 0.01989 0.07091 5.65476 R22 5.56790 0.00158 0.04637 0.01864 0.06484 5.63274 R23 5.66598 0.00122 0.03290 0.01230 0.04504 5.71102 R24 5.56730 0.00158 0.04633 0.01866 0.06483 5.63212 R25 5.39858 0.00027 0.01429 -0.00081 0.01326 5.41184 R26 5.37163 0.00027 0.01179 -0.00072 0.01120 5.38283 R27 5.34524 -0.00042 -0.00339 -0.00350 -0.00681 5.33844 R28 5.34357 -0.00028 -0.00653 -0.00274 -0.00857 5.33500 R29 5.43079 0.00009 0.01142 -0.00314 0.00836 5.43915 R30 5.38150 -0.00094 -0.01887 -0.00914 -0.02807 5.35343 R31 5.40985 -0.00129 -0.02861 -0.01264 -0.04111 5.36874 R32 5.39977 0.00027 0.01416 -0.00088 0.01306 5.41283 R33 5.38198 -0.00095 -0.01916 -0.00925 -0.02849 5.35349 R34 5.40866 -0.00129 -0.02834 -0.01258 -0.04077 5.36789 R35 5.34395 -0.00027 -0.00652 -0.00279 -0.00861 5.33534 R36 5.34526 -0.00042 -0.00345 -0.00350 -0.00687 5.33839 A1 2.37909 0.00002 0.00034 0.00103 0.00146 2.38055 A2 2.38150 -0.00008 -0.00152 -0.00005 -0.00161 2.37989 A3 2.38154 -0.00009 -0.00163 -0.00012 -0.00179 2.37975 A4 2.37803 0.00002 0.00039 0.00105 0.00153 2.37956 A5 1.52255 0.00007 0.00129 -0.00091 0.00033 1.52288 A6 1.52365 0.00006 0.00113 -0.00099 0.00009 1.52373 A7 2.10416 0.00025 0.00203 0.00099 0.00302 2.10718 A8 2.10413 0.00026 0.00203 0.00102 0.00305 2.10718 A9 2.07490 -0.00051 -0.00406 -0.00201 -0.00607 2.06883 A10 2.13521 0.00008 -0.00110 0.00231 0.00121 2.13641 A11 2.03461 -0.00026 0.00286 -0.00718 -0.00432 2.03029 A12 2.11337 0.00018 -0.00176 0.00487 0.00311 2.11648 A13 2.13520 0.00008 -0.00114 0.00237 0.00123 2.13642 A14 2.03462 -0.00026 0.00283 -0.00716 -0.00433 2.03029 A15 2.11337 0.00018 -0.00169 0.00479 0.00310 2.11647 A16 2.07237 0.00023 0.00399 -0.00073 0.00326 2.07563 A17 2.09262 -0.00008 -0.00154 0.00058 -0.00095 2.09166 A18 2.11820 -0.00015 -0.00246 0.00015 -0.00231 2.11589 A19 2.07238 0.00023 0.00408 -0.00082 0.00326 2.07564 A20 2.09259 -0.00008 -0.00156 0.00066 -0.00090 2.09169 A21 2.11822 -0.00015 -0.00252 0.00016 -0.00236 2.11586 A22 2.07632 -0.00010 -0.00177 -0.00111 -0.00289 2.07343 A23 2.10341 0.00005 0.00091 0.00057 0.00149 2.10490 A24 2.10345 0.00005 0.00086 0.00054 0.00140 2.10485 A25 1.51357 -0.00010 0.00133 -0.00139 0.00002 1.51359 A26 2.02592 -0.00052 -0.01016 -0.00547 -0.01550 2.01042 A27 1.99046 -0.00018 -0.00343 -0.00190 -0.00523 1.98524 A28 1.51400 -0.00010 0.00130 -0.00142 -0.00003 1.51397 A29 2.05285 -0.00071 -0.01409 -0.00750 -0.02127 2.03157 A30 1.99910 -0.00027 -0.00291 -0.00247 -0.00534 1.99376 A31 1.99932 -0.00027 -0.00295 -0.00248 -0.00539 1.99393 A32 2.05277 -0.00070 -0.01408 -0.00749 -0.02125 2.03152 A33 2.02681 -0.00053 -0.01034 -0.00554 -0.01576 2.01106 A34 1.99064 -0.00019 -0.00344 -0.00190 -0.00525 1.98540 A35 1.60681 -0.00045 -0.00957 -0.00470 -0.01442 1.59238 A36 2.98692 -0.00088 -0.01697 -0.00858 -0.02533 2.96159 A37 1.60580 -0.00044 -0.00928 -0.00458 -0.01403 1.59176 A38 1.52514 0.00031 0.00668 0.00328 0.00968 1.53483 A39 2.98563 -0.00046 -0.00947 -0.00465 -0.01862 2.96700 A40 1.52490 0.00031 0.00669 0.00328 0.00971 1.53461 A41 1.61905 0.00001 -0.00128 0.00121 -0.00006 1.61899 A42 2.10181 -0.00008 -0.00143 0.00004 -0.00152 2.10029 A43 2.12911 -0.00048 -0.01145 -0.00404 -0.01568 2.11343 A44 1.57716 -0.00002 -0.00016 -0.00028 -0.00044 1.57671 A45 2.12693 0.00044 0.00959 0.00498 0.01462 2.14156 A46 2.13702 0.00033 0.00919 0.00428 0.01314 2.15016 A47 1.62471 0.00100 0.02411 0.01066 0.03483 1.65954 A48 1.62684 0.00003 -0.00118 0.00117 -0.00005 1.62678 A49 2.09976 -0.00020 -0.00549 -0.00117 -0.00691 2.09285 A50 2.07938 0.00014 0.00198 0.00215 0.00405 2.08343 A51 1.56467 0.00002 0.00013 0.00027 0.00040 1.56507 A52 2.16097 0.00023 0.00684 0.00303 0.00981 2.17078 A53 2.12153 0.00047 0.01168 0.00566 0.01726 2.13880 A54 1.67615 0.00065 0.01916 0.00726 0.02638 1.70252 A55 1.62785 0.00002 -0.00134 0.00110 -0.00028 1.62757 A56 2.10002 -0.00020 -0.00546 -0.00116 -0.00687 2.09315 A57 2.07959 0.00014 0.00197 0.00212 0.00402 2.08361 A58 1.56597 0.00001 -0.00003 0.00018 0.00015 1.56612 A59 2.12350 0.00045 0.01141 0.00553 0.01686 2.14036 A60 2.16209 0.00022 0.00670 0.00296 0.00960 2.17169 A61 1.67750 0.00064 0.01890 0.00715 0.02601 1.70351 A62 1.61852 0.00002 -0.00124 0.00125 0.00001 1.61853 A63 2.12812 -0.00048 -0.01133 -0.00399 -0.01550 2.11263 A64 2.10155 -0.00008 -0.00144 0.00006 -0.00152 2.10003 A65 1.57539 -0.00001 0.00006 -0.00016 -0.00011 1.57529 A66 2.13623 0.00033 0.00930 0.00434 0.01331 2.14954 A67 2.12550 0.00045 0.00979 0.00508 0.01493 2.14043 A68 1.62501 0.00101 0.02411 0.01067 0.03483 1.65984 D1 -2.36959 0.00002 0.00022 0.00215 0.00227 -2.36732 D2 0.77044 0.00002 0.00020 0.00224 0.00234 0.77278 D3 2.34304 0.00000 -0.00041 0.00187 0.00144 2.34447 D4 -0.80012 0.00000 -0.00044 0.00197 0.00151 -0.79861 D5 0.77347 0.00000 -0.00117 0.00205 0.00090 0.77437 D6 -2.36968 0.00000 -0.00119 0.00215 0.00097 -2.36871 D7 -0.79656 -0.00002 -0.00164 0.00187 0.00033 -0.79623 D8 2.34347 -0.00002 -0.00166 0.00196 0.00040 2.34387 D9 -3.12768 -0.00003 -0.00092 -0.00041 -0.00128 -3.12896 D10 2.12504 -0.00041 -0.00926 -0.00504 -0.01433 2.11071 D11 -2.13119 0.00058 0.01503 0.00734 0.02200 -2.10919 D12 0.01290 -0.00002 0.00004 -0.00034 -0.00034 0.01256 D13 -1.01757 -0.00040 -0.00830 -0.00497 -0.01339 -1.03096 D14 1.00939 0.00059 0.01599 0.00740 0.02294 1.03233 D15 -3.12636 -0.00003 -0.00098 -0.00041 -0.00134 -3.12770 D16 -2.09792 0.00047 0.01276 0.00592 0.01866 -2.07926 D17 2.13046 -0.00045 -0.01248 -0.00584 -0.01824 2.11222 D18 0.01385 -0.00002 -0.00013 -0.00041 -0.00057 0.01328 D19 1.04229 0.00048 0.01361 0.00593 0.01943 1.06172 D20 -1.01251 -0.00043 -0.01163 -0.00583 -0.01747 -1.02998 D21 3.12736 0.00003 0.00097 0.00044 0.00136 3.12872 D22 2.09785 -0.00046 -0.01261 -0.00582 -0.01841 2.07944 D23 -2.12807 0.00044 0.01229 0.00578 0.01799 -2.11008 D24 -0.01322 0.00002 0.00001 0.00037 0.00042 -0.01280 D25 -1.04272 -0.00047 -0.01357 -0.00589 -0.01936 -1.06208 D26 1.01454 0.00042 0.01133 0.00572 0.01704 1.03158 D27 3.12669 0.00003 0.00092 0.00038 0.00126 3.12795 D28 2.13041 -0.00058 -0.01505 -0.00739 -0.02207 2.10834 D29 -2.12657 0.00042 0.00933 0.00505 0.01442 -2.11216 D30 -0.01352 0.00002 0.00008 0.00038 0.00049 -0.01303 D31 -1.00981 -0.00059 -0.01589 -0.00739 -0.02284 -1.03264 D32 1.01640 0.00040 0.00849 0.00505 0.01365 1.03005 D33 3.14017 0.00000 -0.00007 0.00015 0.00008 3.14024 D34 -0.00139 0.00000 -0.00009 0.00014 0.00005 -0.00134 D35 0.00011 0.00000 -0.00005 0.00005 0.00000 0.00011 D36 -3.14145 0.00000 -0.00007 0.00004 -0.00003 -3.14148 D37 -3.14016 0.00000 0.00010 -0.00017 -0.00007 -3.14024 D38 0.00128 0.00000 0.00013 -0.00014 0.00000 0.00128 D39 -0.00011 0.00000 0.00008 -0.00007 0.00001 -0.00010 D40 3.14134 0.00000 0.00012 -0.00004 0.00008 3.14141 D41 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D42 3.14155 0.00000 -0.00005 0.00003 -0.00002 3.14153 D43 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D44 -0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00007 D45 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00002 D46 3.14157 0.00000 0.00004 -0.00002 0.00002 -3.14159 D47 -3.14144 0.00000 -0.00008 0.00000 -0.00008 -3.14153 D48 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D49 -0.00012 0.00000 0.00005 -0.00006 -0.00001 -0.00013 D50 3.14153 0.00000 0.00002 -0.00003 -0.00001 3.14152 D51 3.14152 0.00000 0.00009 -0.00007 0.00002 3.14153 D52 -0.00002 0.00000 0.00007 -0.00005 0.00002 0.00000 D53 0.00012 0.00000 -0.00002 0.00004 0.00002 0.00013 D54 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14151 D55 -3.14146 0.00000 -0.00011 0.00009 -0.00002 -3.14148 D56 0.00008 0.00000 -0.00008 0.00006 -0.00002 0.00006 D57 -0.01310 0.00002 0.00001 0.00037 0.00041 -0.01269 D58 0.89310 -0.00037 -0.00784 -0.00374 -0.01133 0.88177 D59 -0.94304 0.00062 0.01256 0.00663 0.01889 -0.92415 D60 -0.01352 0.00002 0.00008 0.00038 0.00049 -0.01303 D61 0.85613 0.00004 0.00122 0.00057 0.00174 0.85787 D62 -0.89795 0.00022 0.00253 0.00217 0.00462 -0.89333 D63 0.01291 -0.00002 0.00004 -0.00034 -0.00034 0.01256 D64 0.89718 -0.00021 -0.00240 -0.00214 -0.00445 0.89273 D65 -0.85669 -0.00004 -0.00109 -0.00054 -0.00158 -0.85827 D66 0.01373 -0.00002 -0.00013 -0.00041 -0.00057 0.01316 D67 -0.89177 0.00036 0.00750 0.00362 0.01087 -0.88090 D68 0.94375 -0.00062 -0.01267 -0.00667 -0.01904 0.92471 D69 -0.00049 0.00000 0.00010 0.00004 0.00014 -0.00035 D70 -0.91356 0.00025 0.00792 0.00230 0.01041 -0.90314 D71 0.94212 -0.00030 -0.00632 -0.00276 -0.00937 0.93274 D72 0.02905 -0.00006 0.00150 -0.00051 0.00091 0.02995 D73 0.00049 0.00000 -0.00010 -0.00004 -0.00014 0.00035 D74 0.95113 -0.00051 -0.01296 -0.00504 -0.01825 0.93288 D75 -0.95170 0.00051 0.01295 0.00505 0.01825 -0.93345 D76 -0.00106 0.00000 0.00009 0.00005 0.00014 -0.00093 D77 0.00049 0.00000 -0.00010 -0.00004 -0.00014 0.00035 D78 -0.92244 0.00014 0.00511 0.00139 0.00657 -0.91587 D79 0.92324 -0.00014 -0.00528 -0.00145 -0.00681 0.91643 D80 0.00031 0.00000 -0.00007 -0.00002 -0.00010 0.00021 D81 -0.00049 0.00000 0.00010 0.00004 0.00014 -0.00035 D82 -0.94238 0.00031 0.00642 0.00280 0.00952 -0.93287 D83 0.91290 -0.00025 -0.00767 -0.00221 -0.01007 0.90283 D84 -0.02899 0.00006 -0.00134 0.00056 -0.00069 -0.02969 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.261550 0.001800 NO RMS Displacement 0.063640 0.001200 NO Predicted change in Energy=-2.286421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 08:54:33 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000524 0.017407 -0.121675 2 7 0 -0.000242 -0.002614 2.215974 3 6 0 1.170708 -0.007677 2.911926 4 6 0 -1.171020 -0.007732 2.912197 5 6 0 1.211932 -0.018068 4.315919 6 6 0 -1.211926 -0.018121 4.316184 7 6 0 0.000087 -0.023481 5.032778 8 1 0 2.081140 -0.003230 2.321896 9 1 0 -2.081586 -0.003265 2.322380 10 1 0 2.168621 -0.021843 4.828053 11 1 0 -2.168488 -0.021887 4.828562 12 1 0 0.000182 -0.031591 6.118741 13 47 0 0.001742 -0.001238 -4.388705 14 47 0 -1.440782 1.441603 -2.222577 15 47 0 -1.422359 -1.421788 -2.268756 16 47 0 1.455702 -1.386799 -2.268136 17 47 0 1.407473 1.476754 -2.220951 18 47 0 0.036220 -2.982180 -4.129699 19 47 0 2.969727 0.119174 -4.141257 20 47 0 -0.034660 3.007528 -4.107044 21 47 0 -2.968258 0.048313 -4.145020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.337735 0.000000 3 C 3.251946 1.362167 0.000000 4 C 3.251934 1.362158 2.341728 0.000000 5 C 4.600386 2.424742 1.404637 2.765682 0.000000 6 C 4.600365 2.424727 2.765681 1.404621 2.423857 7 C 5.154616 2.816881 2.422522 2.422520 1.408007 8 H 3.210108 2.084075 1.084916 3.305302 2.175287 9 H 3.210086 2.084062 3.305299 1.084913 3.849893 10 H 5.404308 3.395187 2.160457 3.850182 1.085150 11 H 5.404301 3.395185 3.850185 2.160462 3.419072 12 H 6.240609 3.902875 3.413849 3.413826 2.172254 13 Ag 4.267071 6.604679 7.393628 7.394497 8.788363 14 Ag 2.918298 4.884839 5.939984 5.342214 7.205516 15 Ag 2.950060 4.914191 5.963487 5.376337 7.229652 16 Ag 2.949522 4.913550 5.368076 5.969702 6.729237 17 Ag 2.918751 4.884311 5.348460 5.933089 6.708458 18 Ag 5.006309 7.010472 7.727822 7.739062 9.027554 19 Ag 4.998978 7.017830 7.280107 8.180043 8.639011 20 Ag 4.982484 7.003049 7.733712 7.723526 9.036289 21 Ag 4.999570 7.019541 8.181361 7.282687 9.437473 6 7 8 9 10 6 C 0.000000 7 C 1.408016 0.000000 8 H 3.849895 3.417612 0.000000 9 H 2.175267 3.417606 4.162726 0.000000 10 H 3.419082 2.178177 2.507752 4.933863 0.000000 11 H 1.085153 2.178170 4.933869 2.507758 4.337109 12 H 2.172234 1.085994 4.329807 4.329772 2.523510 13 Ag 8.789105 9.421509 7.025387 7.027013 9.468073 14 Ag 6.703623 7.540739 5.928213 4.811954 8.054865 15 Ag 6.736171 7.569083 5.946503 4.850290 8.075870 16 Ag 7.234831 7.568407 4.834648 5.958137 7.261353 17 Ag 7.199308 7.539763 4.825105 5.916573 7.246627 18 Ag 9.037503 9.628406 7.394520 7.415414 9.672231 19 Ag 9.435750 9.643756 6.525099 8.204228 9.006118 20 Ag 9.027252 9.629359 7.407600 7.388657 9.688523 21 Ag 8.641823 9.646150 8.204881 6.528102 10.339656 11 12 13 14 15 11 H 0.000000 12 H 2.523447 0.000000 13 Ag 9.469337 10.507490 0.000000 14 Ag 7.238089 8.592105 2.975697 0.000000 15 Ag 7.272438 8.620115 2.922364 2.863823 0.000000 16 Ag 8.084606 8.619445 2.920718 4.048648 2.878274 17 Ag 8.045437 8.591045 2.976524 2.848472 4.051146 18 Ag 9.688887 10.664793 2.992371 5.038701 2.832912 19 Ag 10.338221 10.682158 2.980716 4.988260 5.017096 20 Ag 9.673450 10.667902 3.022140 2.824980 4.992379 21 Ag 9.009426 10.684700 2.980392 2.823159 2.841015 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.864348 0.000000 18 Ag 2.832947 5.040411 0.000000 19 Ag 2.840565 2.823338 4.268957 0.000000 20 Ag 4.991279 2.824953 5.990170 4.167746 0.000000 21 Ag 5.015342 4.988938 4.267435 5.938409 4.167060 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.334959 -0.001072 -0.000284 2 7 0 -4.672677 -0.000988 0.008665 3 6 0 -5.368727 1.169896 0.015074 4 6 0 -5.368835 -1.171813 0.005842 5 6 0 -6.772756 1.211007 0.018978 6 6 0 -6.772853 -1.212831 0.009418 7 6 0 -7.489548 -0.000886 0.016189 8 1 0 -4.778745 2.080369 0.017032 9 1 0 -4.778939 -2.082324 0.000557 10 1 0 -7.284968 2.167648 0.024120 11 1 0 -7.285176 -2.169427 0.006963 12 1 0 -8.575538 -0.000878 0.019156 13 47 0 1.931934 0.001337 0.038582 14 47 0 -0.227235 -1.435564 -1.420213 15 47 0 -0.194621 -1.428495 1.443416 16 47 0 -0.195276 1.449682 1.419837 17 47 0 -0.228892 1.412807 -1.444076 18 47 0 1.658810 0.023979 3.018377 19 47 0 1.684853 2.969764 -0.071230 20 47 0 1.664530 -0.023148 -2.971605 21 47 0 1.688694 -2.968455 -0.023900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0895516 0.0632923 0.0628805 Leave Link 202 at Thu Jul 17 08:54:44 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3276.5367746435 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 Thu Jul 17 08:54:55 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= 42538 LenC2= 6806 LenP2D= 27942. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 08:55:21 2008, MaxMem= 1009254400 cpu: 61.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 08:55:32 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13351.8524655724 Leave Link 401 at Thu Jul 17 08:56:00 2008, MaxMem= 1009254400 cpu: 69.3 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29628058180 DIIS: error= 1.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29628058180 IErMin= 1 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 7.46D-04 BMatP= 7.46D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.56D-04 MaxDP=2.69D-02 OVMax= 2.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-04 CP: 1.00D+00 E= -1706.29700804408 Delta-E= -0.000727462276 Rises=F Damp=T DIIS: error= 7.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29700804408 IErMin= 2 ErrMin= 7.56D-04 ErrMax= 7.56D-04 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 7.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.534D+00 0.153D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=1.31D-02 DE=-7.27D-04 OVMax= 1.22D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 1.00D+00 1.94D+00 E= -1706.29748013758 Delta-E= -0.000472093504 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29748013758 IErMin= 2 ErrMin= 7.56D-04 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.566D+00 0.110D+01 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.262D+00 0.873D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=1.19D-02 DE=-4.72D-04 OVMax= 2.42D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.52D-05 CP: 1.00D+00 2.14D+00 -4.65D-01 E= -1706.29675241026 Delta-E= 0.000727727327 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.29748013758 IErMin= 2 ErrMin= 7.56D-04 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 7.11D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.297D+00 0.560D+00 0.543D+00 0.194D+00 Coeff-En: 0.000D+00 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.575D-01 0.108D+00 0.664D+00 0.285D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=6.24D-03 DE= 7.28D-04 OVMax= 1.36D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 2.06D+00 3.16D-01 2.99D-01 E= -1706.29782347198 Delta-E= -0.001071061726 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29782347198 IErMin= 5 ErrMin= 5.01D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: -0.209D-01 0.303D-01 0.405D+00 0.165D+00 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.827D-01 0.000D+00 0.917D+00 Coeff: -0.208D-01 0.302D-01 0.404D+00 0.164D+00 0.423D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=1.47D-03 DE=-1.07D-03 OVMax= 1.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 2.04D+00 4.63D-01 3.15D-01 7.08D-01 E= -1706.29785659018 Delta-E= -0.000033118197 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29785659018 IErMin= 6 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-01-0.111D+00 0.160D+00 0.741D-01 0.291D+00 0.530D+00 Coeff: 0.552D-01-0.111D+00 0.160D+00 0.741D-01 0.291D+00 0.530D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.76D-04 DE=-3.31D-05 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 2.04D+00 4.63D-01 3.31D-01 7.03D-01 CP: 7.29D-01 E= -1706.29785684321 Delta-E= -0.000000253025 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29785684321 IErMin= 7 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-01-0.623D-01 0.516D-01 0.263D-01 0.118D+00 0.303D+00 Coeff-Com: 0.532D+00 Coeff: 0.315D-01-0.623D-01 0.516D-01 0.263D-01 0.118D+00 0.303D+00 Coeff: 0.532D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.70D-05 DE=-2.53D-07 OVMax= 7.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 2.04D+00 4.61D-01 3.35D-01 7.16D-01 CP: 7.13D-01 7.55D-01 E= -1706.29785686129 Delta-E= -0.000000018083 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29785686129 IErMin= 8 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 9.24D-10 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-02-0.113D-01 0.240D-02 0.169D-02 0.129D-01 0.685D-01 Coeff-Com: 0.226D+00 0.694D+00 Coeff: 0.577D-02-0.113D-01 0.240D-02 0.169D-02 0.129D-01 0.685D-01 Coeff: 0.226D+00 0.694D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=8.03D-06 DE=-1.81D-08 OVMax= 3.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 2.04D+00 4.62D-01 3.34D-01 7.19D-01 CP: 7.38D-01 7.85D-01 8.57D-01 E= -1706.29785685677 Delta-E= 0.000000004523 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29785686129 IErMin= 9 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 9.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.229D-02-0.240D-02-0.942D-03-0.802D-03 0.187D-01 Coeff-Com: 0.935D-01 0.397D+00 0.496D+00 Coeff: 0.121D-02-0.229D-02-0.240D-02-0.942D-03-0.802D-03 0.187D-01 Coeff: 0.935D-01 0.397D+00 0.496D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=4.08D-06 DE= 4.52D-09 OVMax= 9.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 2.04D+00 4.62D-01 3.34D-01 7.20D-01 CP: 7.36D-01 7.86D-01 9.24D-01 7.77D-01 E= -1706.29785685925 Delta-E= -0.000000002487 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29785686129 IErMin=10 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.503D-03-0.166D-02-0.760D-03-0.242D-02-0.134D-02 Coeff-Com: 0.132D-01 0.112D+00 0.292D+00 0.589D+00 Coeff: -0.239D-03 0.503D-03-0.166D-02-0.760D-03-0.242D-02-0.134D-02 Coeff: 0.132D-01 0.112D+00 0.292D+00 0.589D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=2.72D-06 DE=-2.49D-09 OVMax= 9.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 2.04D+00 4.62D-01 3.34D-01 7.20D-01 CP: 7.39D-01 7.99D-01 9.30D-01 8.98D-01 7.02D-01 E= -1706.29785686295 Delta-E= -0.000000003700 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29785686295 IErMin=11 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-03 0.841D-03-0.697D-03-0.350D-03-0.158D-02-0.486D-02 Coeff-Com: -0.103D-01 0.231D-02 0.101D+00 0.380D+00 0.535D+00 Coeff: -0.424D-03 0.841D-03-0.697D-03-0.350D-03-0.158D-02-0.486D-02 Coeff: -0.103D-01 0.231D-02 0.101D+00 0.380D+00 0.535D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=9.43D-07 DE=-3.70D-09 OVMax= 2.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 2.04D+00 4.62D-01 3.34D-01 7.21D-01 CP: 7.39D-01 8.00D-01 9.39D-01 9.10D-01 8.34D-01 CP: 7.48D-01 E= -1706.29785685932 Delta-E= 0.000000003633 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.29785686295 IErMin=12 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 7.20D-13 BMatP= 5.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.425D-03-0.138D-03-0.793D-04-0.539D-03-0.278D-02 Coeff-Com: -0.959D-02-0.193D-01 0.131D-01 0.145D+00 0.319D+00 0.555D+00 Coeff: -0.217D-03 0.425D-03-0.138D-03-0.793D-04-0.539D-03-0.278D-02 Coeff: -0.959D-02-0.193D-01 0.131D-01 0.145D+00 0.319D+00 0.555D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.27D-07 DE= 3.63D-09 OVMax= 1.55D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.29D-09 CP: 1.00D+00 2.04D+00 4.62D-01 3.34D-01 7.21D-01 CP: 7.39D-01 8.00D-01 9.46D-01 9.30D-01 8.40D-01 CP: 8.59D-01 7.64D-01 E= -1706.29785685838 Delta-E= 0.000000000941 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1706.29785686295 IErMin=13 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 9.26D-14 BMatP= 7.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-04 0.593D-04 0.552D-04 0.244D-04 0.109D-04-0.500D-03 Coeff-Com: -0.320D-02-0.923D-02-0.923D-02 0.700D-02 0.574D-01 0.298D+00 Coeff-Com: 0.659D+00 Coeff: -0.311D-04 0.593D-04 0.552D-04 0.244D-04 0.109D-04-0.500D-03 Coeff: -0.320D-02-0.923D-02-0.923D-02 0.700D-02 0.574D-01 0.298D+00 Coeff: 0.659D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=1.14D-07 DE= 9.41D-10 OVMax= 5.60D-07 SCF Done: E(RB+HF-LYP) = -1706.29785686 A.U. after 13 cycles Convg = 0.3823D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865129095040D+02 PE=-1.026254122449D+04 EE= 4.493193683487D+03 Leave Link 502 at Thu Jul 17 09:05:09 2008, MaxMem= 1009254400 cpu: 2143.2 (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= 42538 LenC2= 6806 LenP2D= 27942. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 09:05:44 2008, MaxMem= 1009254400 cpu: 97.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 09:05:55 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 09:08:36 2008, MaxMem= 1009254400 cpu: 600.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.70213476D+00-2.23446367D-04 4.07814512D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000945 -0.000475409 -0.002122352 2 7 0.000010305 -0.000126169 0.005503590 3 6 -0.001608219 0.000003454 -0.000922433 4 6 0.001599573 0.000007342 -0.000929280 5 6 -0.000238406 -0.000002890 0.000384249 6 6 0.000243520 -0.000001674 0.000400641 7 6 -0.000006778 0.000013386 -0.001186584 8 1 0.000614423 0.000003943 -0.000222545 9 1 -0.000616620 0.000002311 -0.000223728 10 1 0.000278735 0.000002218 -0.000017501 11 1 -0.000277917 0.000000996 -0.000021099 12 1 0.000002674 -0.000000134 0.000311242 13 47 -0.000021537 0.001405156 -0.003035037 14 47 0.000522930 -0.000410321 -0.000989605 15 47 0.000627541 0.000629482 -0.000398500 16 47 -0.000619178 0.000591122 -0.000369065 17 47 -0.000526709 -0.000452269 -0.001005720 18 47 0.000015764 -0.000818101 0.001323511 19 47 0.001010218 -0.000568935 0.001203302 20 47 -0.000009842 0.000794198 0.001109289 21 47 -0.001001422 -0.000597706 0.001207625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503590 RMS 0.001058974 Leave Link 716 at Thu Jul 17 09:08:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003077291 RMS 0.000401737 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= 7.31D-01 RLast= 4.12D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01295 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02064 0.02100 0.02133 0.02160 Eigenvalues --- 0.02275 0.02708 0.02711 0.04252 0.04377 Eigenvalues --- 0.04391 0.05410 0.05551 0.05595 0.05827 Eigenvalues --- 0.05962 0.06086 0.06296 0.06310 0.06413 Eigenvalues --- 0.07009 0.07373 0.07412 0.08484 0.08573 Eigenvalues --- 0.09281 0.09485 0.09860 0.11201 0.11371 Eigenvalues --- 0.12226 0.13053 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16129 0.22000 0.22026 0.23534 Eigenvalues --- 0.25000 0.35038 0.35047 0.35148 0.35201 Eigenvalues --- 0.35858 0.40788 0.42369 0.44426 0.44570 Eigenvalues --- 0.53626 0.610121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53430749D-04. Quartic linear search produced a step of -0.08716. Iteration 1 RMS(Cart)= 0.00684342 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41768 0.00308 0.03123 0.01066 0.04189 4.45957 R2 5.51478 0.00043 -0.00221 0.00766 0.00544 5.52023 R3 5.57480 -0.00020 0.00026 -0.00097 -0.00070 5.57411 R4 5.57379 -0.00019 0.00024 -0.00088 -0.00064 5.57315 R5 5.51564 0.00042 -0.00222 0.00768 0.00546 5.52110 R6 2.57412 -0.00139 -0.00069 -0.00062 -0.00131 2.57281 R7 2.57411 -0.00138 -0.00069 -0.00061 -0.00130 2.57280 R8 2.65438 -0.00007 0.00034 -0.00047 -0.00014 2.65424 R9 2.05019 0.00064 0.00019 0.00097 0.00116 2.05135 R10 2.65435 -0.00006 0.00034 -0.00046 -0.00012 2.65423 R11 2.05019 0.00064 0.00019 0.00097 0.00116 2.05135 R12 2.66075 -0.00027 0.00001 0.00007 0.00008 2.66083 R13 2.05064 0.00024 0.00004 0.00023 0.00028 2.05091 R14 2.66077 -0.00027 0.00001 0.00007 0.00008 2.66085 R15 2.05064 0.00023 0.00004 0.00023 0.00027 2.05091 R16 2.05223 0.00031 0.00011 0.00036 0.00047 2.05270 R17 5.62325 0.00007 0.00019 -0.00222 -0.00201 5.62124 R18 5.52247 0.00069 -0.00226 0.00710 0.00484 5.52730 R19 5.51936 0.00072 -0.00234 0.00737 0.00503 5.52438 R20 5.62481 0.00006 0.00023 -0.00236 -0.00211 5.62270 R21 5.65476 0.00104 -0.00618 0.02122 0.01504 5.66980 R22 5.63274 0.00098 -0.00565 0.01909 0.01344 5.64618 R23 5.71102 0.00067 -0.00393 0.01195 0.00803 5.71905 R24 5.63212 0.00098 -0.00565 0.01910 0.01345 5.64558 R25 5.41184 -0.00039 -0.00116 -0.00102 -0.00217 5.40967 R26 5.38283 -0.00033 -0.00098 -0.00049 -0.00148 5.38135 R27 5.33844 -0.00026 0.00059 -0.00194 -0.00135 5.33709 R28 5.33500 -0.00006 0.00075 -0.00111 -0.00039 5.33461 R29 5.43915 -0.00051 -0.00073 -0.00276 -0.00349 5.43566 R30 5.35343 -0.00048 0.00245 -0.00649 -0.00404 5.34938 R31 5.36874 -0.00066 0.00358 -0.00914 -0.00556 5.36318 R32 5.41283 -0.00040 -0.00114 -0.00111 -0.00224 5.41059 R33 5.35349 -0.00048 0.00248 -0.00659 -0.00411 5.34939 R34 5.36789 -0.00066 0.00355 -0.00903 -0.00548 5.36241 R35 5.33534 -0.00006 0.00075 -0.00115 -0.00042 5.33491 R36 5.33839 -0.00026 0.00060 -0.00194 -0.00134 5.33705 A1 2.38055 0.00013 -0.00013 0.00139 0.00126 2.38181 A2 2.37989 0.00005 0.00014 0.00025 0.00039 2.38028 A3 2.37975 0.00004 0.00016 0.00020 0.00035 2.38011 A4 2.37956 0.00014 -0.00013 0.00141 0.00127 2.38083 A5 1.52288 -0.00018 -0.00003 -0.00159 -0.00161 1.52126 A6 1.52373 -0.00018 -0.00001 -0.00166 -0.00167 1.52207 A7 2.10718 -0.00038 -0.00026 -0.00087 -0.00114 2.10604 A8 2.10718 -0.00038 -0.00027 -0.00086 -0.00113 2.10605 A9 2.06883 0.00075 0.00053 0.00174 0.00227 2.07109 A10 2.13641 -0.00015 -0.00011 -0.00081 -0.00091 2.13550 A11 2.03029 0.00023 0.00038 0.00122 0.00159 2.03189 A12 2.11648 -0.00008 -0.00027 -0.00041 -0.00068 2.11580 A13 2.13642 -0.00015 -0.00011 -0.00082 -0.00093 2.13550 A14 2.03029 0.00023 0.00038 0.00122 0.00160 2.03189 A15 2.11647 -0.00007 -0.00027 -0.00040 -0.00067 2.11580 A16 2.07563 -0.00032 -0.00028 -0.00057 -0.00085 2.07478 A17 2.09166 0.00001 0.00008 -0.00049 -0.00041 2.09125 A18 2.11589 0.00031 0.00020 0.00106 0.00126 2.11715 A19 2.07564 -0.00032 -0.00028 -0.00056 -0.00084 2.07479 A20 2.09169 0.00001 0.00008 -0.00051 -0.00043 2.09126 A21 2.11586 0.00031 0.00021 0.00107 0.00127 2.11713 A22 2.07343 0.00019 0.00025 0.00102 0.00127 2.07470 A23 2.10490 -0.00010 -0.00013 -0.00052 -0.00065 2.10425 A24 2.10485 -0.00009 -0.00012 -0.00050 -0.00062 2.10423 A25 1.51359 -0.00027 0.00000 -0.00128 -0.00129 1.51230 A26 2.01042 -0.00043 0.00135 -0.00493 -0.00358 2.00684 A27 1.98524 -0.00020 0.00046 -0.00162 -0.00117 1.98407 A28 1.51397 -0.00027 0.00000 -0.00130 -0.00130 1.51267 A29 2.03157 -0.00055 0.00185 -0.00651 -0.00467 2.02691 A30 1.99376 -0.00029 0.00047 -0.00211 -0.00165 1.99211 A31 1.99393 -0.00029 0.00047 -0.00213 -0.00166 1.99227 A32 2.03152 -0.00055 0.00185 -0.00651 -0.00467 2.02685 A33 2.01106 -0.00044 0.00137 -0.00500 -0.00364 2.00742 A34 1.98540 -0.00020 0.00046 -0.00162 -0.00117 1.98422 A35 1.59238 -0.00030 0.00126 -0.00421 -0.00294 1.58944 A36 2.96159 -0.00066 0.00221 -0.00751 -0.00531 2.95628 A37 1.59176 -0.00030 0.00122 -0.00410 -0.00288 1.58889 A38 1.53483 0.00018 -0.00084 0.00275 0.00192 1.53674 A39 2.96700 -0.00050 0.00162 -0.00601 -0.00422 2.96278 A40 1.53461 0.00018 -0.00085 0.00276 0.00192 1.53653 A41 1.61899 0.00023 0.00001 0.00154 0.00154 1.62053 A42 2.10029 0.00005 0.00013 0.00026 0.00039 2.10068 A43 2.11343 -0.00017 0.00137 -0.00321 -0.00184 2.11159 A44 1.57671 -0.00002 0.00004 -0.00026 -0.00022 1.57649 A45 2.14156 0.00033 -0.00127 0.00473 0.00345 2.14501 A46 2.15016 0.00023 -0.00115 0.00409 0.00296 2.15312 A47 1.65954 0.00059 -0.00304 0.00972 0.00668 1.66622 A48 1.62678 0.00023 0.00000 0.00141 0.00141 1.62819 A49 2.09285 0.00000 0.00060 -0.00086 -0.00025 2.09260 A50 2.08343 0.00022 -0.00035 0.00213 0.00178 2.08521 A51 1.56507 0.00002 -0.00004 0.00024 0.00021 1.56528 A52 2.17078 0.00016 -0.00086 0.00311 0.00226 2.17304 A53 2.13880 0.00033 -0.00150 0.00533 0.00383 2.14262 A54 1.70252 0.00032 -0.00230 0.00690 0.00459 1.70712 A55 1.62757 0.00022 0.00002 0.00134 0.00137 1.62893 A56 2.09315 0.00000 0.00060 -0.00085 -0.00025 2.09291 A57 2.08361 0.00021 -0.00035 0.00212 0.00177 2.08538 A58 1.56612 0.00001 -0.00001 0.00017 0.00016 1.56628 A59 2.14036 0.00032 -0.00147 0.00520 0.00374 2.14410 A60 2.17169 0.00015 -0.00084 0.00304 0.00221 2.17391 A61 1.70351 0.00031 -0.00227 0.00679 0.00451 1.70802 A62 1.61853 0.00023 0.00000 0.00156 0.00156 1.62009 A63 2.11263 -0.00017 0.00135 -0.00314 -0.00179 2.11083 A64 2.10003 0.00005 0.00013 0.00025 0.00039 2.10042 A65 1.57529 -0.00001 0.00001 -0.00016 -0.00015 1.57514 A66 2.14954 0.00024 -0.00116 0.00415 0.00300 2.15254 A67 2.14043 0.00033 -0.00130 0.00482 0.00352 2.14395 A68 1.65984 0.00059 -0.00304 0.00972 0.00668 1.66652 D1 -2.36732 0.00000 -0.00020 0.00019 0.00000 -2.36732 D2 0.77278 0.00000 -0.00020 0.00007 -0.00013 0.77266 D3 2.34447 -0.00001 -0.00013 0.00003 -0.00010 2.34438 D4 -0.79861 -0.00001 -0.00013 -0.00009 -0.00022 -0.79883 D5 0.77437 0.00001 -0.00008 0.00024 0.00016 0.77454 D6 -2.36871 0.00001 -0.00008 0.00012 0.00004 -2.36867 D7 -0.79623 0.00000 -0.00003 0.00017 0.00013 -0.79610 D8 2.34387 0.00000 -0.00003 0.00005 0.00001 2.34388 D9 -3.12896 -0.00002 0.00011 -0.00033 -0.00022 -3.12918 D10 2.11071 -0.00034 0.00125 -0.00487 -0.00362 2.10709 D11 -2.10919 0.00044 -0.00192 0.00709 0.00519 -2.10400 D12 0.01256 -0.00002 0.00003 -0.00037 -0.00034 0.01222 D13 -1.03096 -0.00035 0.00117 -0.00490 -0.00373 -1.03469 D14 1.03233 0.00043 -0.00200 0.00706 0.00507 1.03741 D15 -3.12770 -0.00002 0.00012 -0.00035 -0.00024 -3.12794 D16 -2.07926 0.00036 -0.00163 0.00602 0.00440 -2.07486 D17 2.11222 -0.00034 0.00159 -0.00567 -0.00409 2.10813 D18 0.01328 -0.00003 0.00005 -0.00045 -0.00040 0.01288 D19 1.06172 0.00035 -0.00169 0.00592 0.00424 1.06596 D20 -1.02998 -0.00035 0.00152 -0.00577 -0.00425 -1.03423 D21 3.12872 0.00002 -0.00012 0.00036 0.00025 3.12896 D22 2.07944 -0.00035 0.00160 -0.00594 -0.00434 2.07510 D23 -2.11008 0.00033 -0.00157 0.00560 0.00403 -2.10605 D24 -0.01280 0.00003 -0.00004 0.00040 0.00036 -0.01244 D25 -1.06208 -0.00034 0.00169 -0.00591 -0.00423 -1.06631 D26 1.03158 0.00034 -0.00149 0.00563 0.00415 1.03573 D27 3.12795 0.00002 -0.00011 0.00032 0.00021 3.12816 D28 2.10834 -0.00044 0.00192 -0.00711 -0.00520 2.10313 D29 -2.11216 0.00034 -0.00126 0.00489 0.00363 -2.10852 D30 -0.01303 0.00003 -0.00004 0.00042 0.00037 -0.01266 D31 -1.03264 -0.00043 0.00199 -0.00702 -0.00504 -1.03769 D32 1.03005 0.00035 -0.00119 0.00499 0.00379 1.03384 D33 3.14024 0.00000 -0.00001 -0.00015 -0.00016 3.14008 D34 -0.00134 0.00000 0.00000 -0.00008 -0.00008 -0.00142 D35 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D36 -3.14148 0.00000 0.00000 0.00004 0.00005 -3.14143 D37 -3.14024 0.00000 0.00001 0.00016 0.00017 -3.14007 D38 0.00128 0.00000 0.00000 0.00010 0.00010 0.00138 D39 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D40 3.14141 0.00000 -0.00001 -0.00001 -0.00002 3.14139 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 3.14153 0.00000 0.00000 0.00004 0.00004 3.14158 D43 -3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14150 D44 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D45 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D46 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D47 -3.14153 0.00000 0.00001 0.00006 0.00007 -3.14146 D48 0.00008 0.00000 0.00000 0.00003 0.00003 0.00012 D49 -0.00013 0.00000 0.00000 0.00005 0.00006 -0.00007 D50 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D51 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D52 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D53 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00009 D54 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D55 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D56 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D57 -0.01269 0.00003 -0.00004 0.00039 0.00035 -0.01234 D58 0.88177 -0.00028 0.00099 -0.00322 -0.00224 0.87953 D59 -0.92415 0.00046 -0.00165 0.00574 0.00410 -0.92004 D60 -0.01303 0.00003 -0.00004 0.00042 0.00037 -0.01265 D61 0.85787 -0.00003 -0.00015 0.00048 0.00033 0.85820 D62 -0.89333 0.00021 -0.00040 0.00187 0.00146 -0.89186 D63 0.01256 -0.00002 0.00003 -0.00037 -0.00034 0.01223 D64 0.89273 -0.00021 0.00039 -0.00182 -0.00143 0.89130 D65 -0.85827 0.00003 0.00014 -0.00043 -0.00030 -0.85857 D66 0.01316 -0.00003 0.00005 -0.00044 -0.00039 0.01277 D67 -0.88090 0.00027 -0.00095 0.00309 0.00215 -0.87875 D68 0.92471 -0.00046 0.00166 -0.00579 -0.00414 0.92057 D69 -0.00035 0.00000 -0.00001 0.00004 0.00003 -0.00032 D70 -0.90314 0.00007 -0.00091 0.00211 0.00119 -0.90195 D71 0.93274 -0.00016 0.00082 -0.00258 -0.00175 0.93099 D72 0.02995 -0.00009 -0.00008 -0.00051 -0.00059 0.02936 D73 0.00035 0.00000 0.00001 -0.00004 -0.00003 0.00032 D74 0.93288 -0.00024 0.00159 -0.00434 -0.00274 0.93014 D75 -0.93345 0.00024 -0.00159 0.00435 0.00275 -0.93070 D76 -0.00093 0.00000 -0.00001 0.00005 0.00004 -0.00089 D77 0.00035 0.00000 0.00001 -0.00004 -0.00003 0.00032 D78 -0.91587 0.00002 -0.00057 0.00135 0.00078 -0.91509 D79 0.91643 -0.00002 0.00059 -0.00143 -0.00083 0.91560 D80 0.00021 0.00000 0.00001 -0.00003 -0.00003 0.00019 D81 -0.00035 0.00000 -0.00001 0.00004 0.00003 -0.00032 D82 -0.93287 0.00016 -0.00083 0.00263 0.00180 -0.93107 D83 0.90283 -0.00007 0.00088 -0.00201 -0.00112 0.90171 D84 -0.02969 0.00009 0.00006 0.00058 0.00064 -0.02904 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.028895 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-1.472886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 09:08:58 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000559 0.018160 -0.132526 2 7 0 -0.000265 -0.002796 2.227286 3 6 0 1.170882 -0.008007 2.921547 4 6 0 -1.171232 -0.008029 2.921840 5 6 0 1.212426 -0.018647 4.325456 6 6 0 -1.212413 -0.018655 4.325753 7 6 0 0.000100 -0.024124 5.041583 8 1 0 2.082097 -0.003408 2.331597 9 1 0 -2.082595 -0.003407 2.332121 10 1 0 2.169572 -0.022498 4.837045 11 1 0 -2.169422 -0.022480 4.837599 12 1 0 0.000225 -0.032389 6.127796 13 47 0 0.001698 0.001847 -4.403995 14 47 0 -1.440409 1.442511 -2.237601 15 47 0 -1.421423 -1.419778 -2.280582 16 47 0 1.454792 -1.384837 -2.279903 17 47 0 1.407065 1.477591 -2.236007 18 47 0 0.036360 -2.986099 -4.133898 19 47 0 2.976291 0.115502 -4.147084 20 47 0 -0.034744 3.014324 -4.116430 21 47 0 -2.974760 0.044481 -4.150806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.359905 0.000000 3 C 3.271135 1.361474 0.000000 4 C 3.271134 1.361469 2.342115 0.000000 5 C 4.620205 2.423466 1.404564 2.766239 0.000000 6 C 4.620195 2.423452 2.766226 1.404557 2.424839 7 C 5.174282 2.814379 2.421889 2.421898 1.408050 8 H 3.226426 2.084973 1.085529 3.306442 2.175323 9 H 3.226426 2.084967 3.306442 1.085528 3.851075 10 H 5.422892 3.394028 2.160260 3.850869 1.085295 11 H 5.422893 3.394019 3.850856 2.160260 3.420409 12 H 6.260526 3.900622 3.413365 3.413365 2.172107 13 Ag 4.271501 6.631283 7.418265 7.419146 8.813036 14 Ag 2.921179 4.908986 5.961514 5.366224 7.228156 15 Ag 2.949690 4.934410 5.981245 5.396372 7.248453 16 Ag 2.949182 4.933759 5.388075 5.987464 6.749517 17 Ag 2.921639 4.908473 5.372444 5.954668 6.732712 18 Ag 5.003790 7.026101 7.741801 7.753104 9.041547 19 Ag 4.998778 7.036084 7.296595 8.196762 8.655238 20 Ag 4.984943 7.024737 7.753782 7.743609 9.056478 21 Ag 4.999314 7.037749 8.198005 7.299164 9.454286 6 7 8 9 10 6 C 0.000000 7 C 1.408059 0.000000 8 H 3.851063 3.417479 0.000000 9 H 2.175320 3.417489 4.164692 0.000000 10 H 3.420417 2.179093 2.507047 4.935173 0.000000 11 H 1.085296 2.179091 4.935162 2.507054 4.338994 12 H 2.172104 1.086244 4.329683 4.329680 2.524322 13 Ag 8.813796 9.445615 7.049560 7.051211 9.491949 14 Ag 6.727898 7.563902 5.947798 4.835850 8.076437 15 Ag 6.756516 7.588326 5.962630 4.870348 8.093717 16 Ag 7.253628 7.587610 4.854667 5.974297 7.281334 17 Ag 7.221989 7.562938 4.848921 5.936235 7.270472 18 Ag 9.051567 9.641788 7.408381 7.429390 9.685626 19 Ag 9.452630 9.659649 6.541180 8.221105 9.021332 20 Ag 9.047449 9.648969 7.427299 7.408388 9.708039 21 Ag 8.658055 9.662014 8.221657 6.544203 10.356163 11 12 13 14 15 11 H 0.000000 12 H 2.524297 0.000000 13 Ag 9.493231 10.531847 0.000000 14 Ag 7.261964 8.615720 2.974634 0.000000 15 Ag 7.292493 8.639836 2.924923 2.862675 0.000000 16 Ag 8.102455 8.639113 2.923378 4.046958 2.876427 17 Ag 8.067055 8.614664 2.975407 2.847690 4.049331 18 Ag 9.702385 10.678393 3.000329 5.038787 2.830772 19 Ag 10.354802 10.698224 2.987829 4.991424 5.018048 20 Ag 9.692970 10.687743 3.026390 2.824267 4.995445 21 Ag 9.024660 10.700752 2.987512 2.822955 2.838070 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.863162 0.000000 18 Ag 2.830775 5.040372 0.000000 19 Ag 2.837665 2.823114 4.273558 0.000000 20 Ag 4.994413 2.824243 6.000869 4.179765 0.000000 21 Ag 5.016388 4.992058 4.272182 5.951475 4.179096 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.332947 -0.001101 -0.002398 2 7 0 -4.692838 -0.000998 0.005572 3 6 0 -5.387199 1.170089 0.010960 4 6 0 -5.387330 -1.172012 0.002985 5 6 0 -6.791148 1.211526 0.014015 6 6 0 -6.791278 -1.213299 0.005744 7 6 0 -7.507211 -0.000848 0.011412 8 1 0 -4.797296 2.081344 0.012718 9 1 0 -4.797532 -2.083324 -0.001503 10 1 0 -7.302817 2.168627 0.018318 11 1 0 -7.303071 -2.170342 0.003484 12 1 0 -8.593452 -0.000806 0.013699 13 47 0 1.938368 0.001316 0.037430 14 47 0 -0.219966 -1.435974 -1.420050 15 47 0 -0.192738 -1.426758 1.442481 16 47 0 -0.193425 1.449559 1.417356 17 47 0 -0.221564 1.411603 -1.445417 18 47 0 1.651829 0.025762 3.023945 19 47 0 1.681880 2.976266 -0.067482 20 47 0 1.667388 -0.024856 -2.976691 21 47 0 1.685623 -2.974992 -0.016757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0893362 0.0631267 0.0627053 Leave Link 202 at Thu Jul 17 09:09:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3273.3279796274 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 Thu Jul 17 09:09:20 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= 42538 LenC2= 6804 LenP2D= 27926. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 09:09:46 2008, MaxMem= 1009254400 cpu: 61.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 09:09:57 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13354.9317924006 Leave Link 401 at Thu Jul 17 09:10:25 2008, MaxMem= 1009254400 cpu: 69.3 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29806670542 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29806670542 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.65D-05 MaxDP=4.06D-03 OVMax= 2.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.65D-05 CP: 1.00D+00 E= -1706.29809943068 Delta-E= -0.000032725267 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29809943068 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.177D+00 0.823D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=9.81D-04 DE=-3.27D-05 OVMax= 5.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 1.01D+00 E= -1706.29809818141 Delta-E= 0.000001249270 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29809943068 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 3.32D-06 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 Coeff-Com: -0.224D-01 0.553D+00 0.469D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.897D-02 0.560D+00 0.449D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=5.06D-04 DE= 1.25D-06 OVMax= 5.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 1.04D+00 5.44D-01 E= -1706.29810286189 Delta-E= -0.000004680477 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29810286189 IErMin= 4 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 8.83D-08 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.308D+00 0.262D+00 0.445D+00 Coeff: -0.150D-01 0.308D+00 0.262D+00 0.445D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=8.29D-05 DE=-4.68D-06 OVMax= 1.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.04D+00 5.27D-01 8.17D-01 E= -1706.29810296243 Delta-E= -0.000000100535 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29810296243 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 9.46D-09 BMatP= 8.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.227D-01 0.198D-01 0.245D+00 0.715D+00 Coeff: -0.253D-02 0.227D-01 0.198D-01 0.245D+00 0.715D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=3.34D-05 DE=-1.01D-07 OVMax= 9.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 1.04D+00 5.34D-01 9.02D-01 7.80D-01 E= -1706.29810297319 Delta-E= -0.000000010768 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29810297319 IErMin= 6 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 9.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.216D-01-0.178D-01 0.104D+00 0.442D+00 0.493D+00 Coeff: 0.222D-03-0.216D-01-0.178D-01 0.104D+00 0.442D+00 0.493D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.97D-05 DE=-1.08D-08 OVMax= 3.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.04D+00 5.35D-01 9.23D-01 8.44D-01 CP: 5.60D-01 E= -1706.29810297392 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29810297392 IErMin= 7 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.166D-01-0.135D-01 0.476D-01 0.236D+00 0.324D+00 Coeff-Com: 0.423D+00 Coeff: 0.369D-03-0.166D-01-0.135D-01 0.476D-01 0.236D+00 0.324D+00 Coeff: 0.423D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=6.15D-06 DE=-7.24D-10 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.99D-08 CP: 1.00D+00 1.04D+00 5.34D-01 9.28D-01 8.48D-01 CP: 6.48D-01 6.34D-01 E= -1706.29810296954 Delta-E= 0.000000004383 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29810297392 IErMin= 8 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03-0.555D-02-0.417D-02 0.557D-02 0.508D-01 0.894D-01 Coeff-Com: 0.225D+00 0.638D+00 Coeff: 0.182D-03-0.555D-02-0.417D-02 0.557D-02 0.508D-01 0.894D-01 Coeff: 0.225D+00 0.638D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=1.18D-06 DE= 4.38D-09 OVMax= 4.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.04D+00 5.35D-01 9.31D-01 8.53D-01 CP: 6.27D-01 7.24D-01 1.00D+00 E= -1706.29810297974 Delta-E= -0.000000010205 Rises=F Damp=F DIIS: error= 8.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29810297974 IErMin= 9 ErrMin= 8.62D-08 ErrMax= 8.62D-08 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.678D-03-0.329D-03-0.285D-02-0.370D-02-0.166D-03 Coeff-Com: 0.455D-01 0.319D+00 0.643D+00 Coeff: 0.378D-04-0.678D-03-0.329D-03-0.285D-02-0.370D-02-0.166D-03 Coeff: 0.455D-01 0.319D+00 0.643D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=4.89D-07 DE=-1.02D-08 OVMax= 2.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.04D+00 5.35D-01 9.30D-01 8.56D-01 CP: 6.40D-01 7.41D-01 1.07D+00 8.05D-01 E= -1706.29810297870 Delta-E= 0.000000001040 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29810297974 IErMin=10 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-05 0.357D-03 0.387D-03-0.266D-02-0.949D-02-0.122D-01 Coeff-Com: 0.208D-02 0.131D+00 0.461D+00 0.429D+00 Coeff: 0.130D-05 0.357D-03 0.387D-03-0.266D-02-0.949D-02-0.122D-01 Coeff: 0.208D-02 0.131D+00 0.461D+00 0.429D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=4.98D-07 DE= 1.04D-09 OVMax= 1.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.28D-09 CP: 1.00D+00 1.04D+00 5.35D-01 9.31D-01 8.54D-01 CP: 6.42D-01 7.50D-01 1.08D+00 8.96D-01 7.80D-01 E= -1706.29810297868 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29810297974 IErMin=11 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 9.09D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-05 0.395D-03 0.303D-03-0.881D-03-0.513D-02-0.923D-02 Coeff-Com: -0.128D-01-0.861D-02 0.135D+00 0.247D+00 0.654D+00 Coeff: -0.889D-05 0.395D-03 0.303D-03-0.881D-03-0.513D-02-0.923D-02 Coeff: -0.128D-01-0.861D-02 0.135D+00 0.247D+00 0.654D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=8.63D-08 DE= 1.73D-11 OVMax= 5.27D-07 SCF Done: E(RB+HF-LYP) = -1706.29810298 A.U. after 11 cycles Convg = 0.3827D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865125889525D+02 PE=-1.025613401381D+04 EE= 4.489995342251D+03 Leave Link 502 at Thu Jul 17 09:17:55 2008, MaxMem= 1009254400 cpu: 1752.3 (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= 42538 LenC2= 6804 LenP2D= 27926. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 09:18:31 2008, MaxMem= 1009254400 cpu: 97.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 09:18:41 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 09:21:23 2008, MaxMem= 1009254400 cpu: 600.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.65935045D+00-2.13375936D-04 3.53539885D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001144 -0.000423245 -0.000865886 2 7 0.000006343 -0.000091190 0.002954632 3 6 -0.001201319 0.000007761 -0.000865870 4 6 0.001198794 0.000011120 -0.000866342 5 6 -0.000257135 -0.000001016 0.000445970 6 6 0.000260729 -0.000001770 0.000455215 7 6 -0.000005926 0.000004785 -0.000614031 8 1 0.000165471 -0.000000457 -0.000129104 9 1 -0.000166449 -0.000001160 -0.000128950 10 1 0.000115332 0.000000634 0.000061277 11 1 -0.000115766 0.000000075 0.000060313 12 1 0.000000729 0.000000517 0.000170678 13 47 -0.000019224 0.001285672 -0.002865894 14 47 0.000473540 -0.000409052 -0.000872945 15 47 0.000606428 0.000581614 -0.000294601 16 47 -0.000598743 0.000545897 -0.000267284 17 47 -0.000476456 -0.000448382 -0.000887382 18 47 0.000014217 -0.000747192 0.001206756 19 47 0.000916819 -0.000504806 0.001123861 20 47 -0.000009040 0.000721632 0.001051611 21 47 -0.000909488 -0.000531437 0.001127978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954632 RMS 0.000768994 Leave Link 716 at Thu Jul 17 09:21:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001544373 RMS 0.000308787 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 1 2 3 4 Trust test= 1.67D+00 RLast= 5.87D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01065 0.01297 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02133 0.02160 Eigenvalues --- 0.02276 0.02704 0.02707 0.03756 0.04246 Eigenvalues --- 0.04391 0.04395 0.05420 0.05557 0.05590 Eigenvalues --- 0.05939 0.05965 0.06082 0.06306 0.06309 Eigenvalues --- 0.06482 0.07370 0.07409 0.08097 0.08569 Eigenvalues --- 0.08749 0.09478 0.09851 0.11192 0.11230 Eigenvalues --- 0.12221 0.12524 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16286 0.22000 0.22058 0.23870 Eigenvalues --- 0.25000 0.35038 0.35058 0.35191 0.35201 Eigenvalues --- 0.36014 0.40792 0.42371 0.44570 0.44800 Eigenvalues --- 0.53628 0.597661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89530691D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01737508 RMS(Int)= 0.00048781 Iteration 2 RMS(Cart)= 0.00023627 RMS(Int)= 0.00033390 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45957 0.00154 0.08379 -0.03719 0.04660 4.50618 R2 5.52023 0.00033 0.01089 0.02072 0.03172 5.55195 R3 5.57411 -0.00024 -0.00140 -0.00629 -0.00767 5.56644 R4 5.57315 -0.00023 -0.00129 -0.00604 -0.00731 5.56584 R5 5.52110 0.00032 0.01092 0.02072 0.03176 5.55286 R6 2.57281 -0.00116 -0.00262 -0.00156 -0.00418 2.56863 R7 2.57280 -0.00115 -0.00260 -0.00156 -0.00416 2.56865 R8 2.65424 0.00029 -0.00028 0.00109 0.00081 2.65505 R9 2.05135 0.00021 0.00232 -0.00020 0.00212 2.05348 R10 2.65423 0.00029 -0.00024 0.00109 0.00085 2.65508 R11 2.05135 0.00021 0.00233 -0.00020 0.00213 2.05348 R12 2.66083 -0.00033 0.00016 -0.00049 -0.00033 2.66050 R13 2.05091 0.00013 0.00055 0.00001 0.00056 2.05147 R14 2.66085 -0.00034 0.00016 -0.00050 -0.00034 2.66050 R15 2.05091 0.00013 0.00054 0.00002 0.00055 2.05147 R16 2.05270 0.00017 0.00095 0.00021 0.00115 2.05385 R17 5.62124 0.00008 -0.00402 -0.00662 -0.01111 5.61014 R18 5.52730 0.00065 0.00967 0.02327 0.03286 5.56017 R19 5.52438 0.00067 0.01006 0.02413 0.03411 5.55849 R20 5.62270 0.00007 -0.00422 -0.00707 -0.01175 5.61096 R21 5.66980 0.00096 0.03008 0.06600 0.09625 5.76605 R22 5.64618 0.00090 0.02688 0.05949 0.08624 5.73242 R23 5.71905 0.00062 0.01606 0.03760 0.05346 5.77251 R24 5.64558 0.00090 0.02691 0.05954 0.08632 5.73190 R25 5.40967 -0.00036 -0.00434 -0.00451 -0.00913 5.40054 R26 5.38135 -0.00029 -0.00295 -0.00185 -0.00493 5.37643 R27 5.33709 -0.00026 -0.00269 -0.00702 -0.00956 5.32753 R28 5.33461 -0.00007 -0.00077 -0.00412 -0.00433 5.33028 R29 5.43566 -0.00047 -0.00698 -0.01067 -0.01752 5.41814 R30 5.34938 -0.00044 -0.00809 -0.02055 -0.02873 5.32066 R31 5.36318 -0.00060 -0.01113 -0.02868 -0.03957 5.32361 R32 5.41059 -0.00037 -0.00448 -0.00479 -0.00954 5.40106 R33 5.34939 -0.00044 -0.00821 -0.02085 -0.02917 5.32022 R34 5.36241 -0.00060 -0.01096 -0.02833 -0.03907 5.32334 R35 5.33491 -0.00007 -0.00085 -0.00425 -0.00454 5.33038 R36 5.33705 -0.00026 -0.00268 -0.00701 -0.00953 5.32751 A1 2.38181 0.00011 0.00252 0.00394 0.00655 2.38837 A2 2.38028 0.00004 0.00079 0.00050 0.00125 2.38153 A3 2.38011 0.00003 0.00071 0.00033 0.00100 2.38111 A4 2.38083 0.00011 0.00255 0.00401 0.00664 2.38747 A5 1.52126 -0.00014 -0.00323 -0.00427 -0.00755 1.51371 A6 1.52207 -0.00015 -0.00333 -0.00451 -0.00789 1.51418 A7 2.10604 -0.00014 -0.00227 -0.00027 -0.00255 2.10350 A8 2.10605 -0.00014 -0.00226 -0.00023 -0.00249 2.10356 A9 2.07109 0.00028 0.00453 0.00050 0.00503 2.07612 A10 2.13550 0.00004 -0.00182 -0.00010 -0.00192 2.13358 A11 2.03189 -0.00004 0.00319 -0.00052 0.00267 2.03455 A12 2.11580 0.00000 -0.00137 0.00062 -0.00075 2.11505 A13 2.13550 0.00004 -0.00185 -0.00009 -0.00194 2.13356 A14 2.03189 -0.00004 0.00320 -0.00052 0.00267 2.03456 A15 2.11580 0.00000 -0.00134 0.00061 -0.00073 2.11507 A16 2.07478 -0.00016 -0.00170 -0.00005 -0.00175 2.07304 A17 2.09125 0.00008 -0.00082 0.00029 -0.00053 2.09072 A18 2.11715 0.00008 0.00252 -0.00025 0.00227 2.11942 A19 2.07479 -0.00016 -0.00169 -0.00006 -0.00175 2.07305 A20 2.09126 0.00008 -0.00086 0.00029 -0.00057 2.09070 A21 2.11713 0.00008 0.00255 -0.00024 0.00231 2.11944 A22 2.07470 -0.00005 0.00254 -0.00021 0.00232 2.07702 A23 2.10425 0.00002 -0.00130 0.00010 -0.00119 2.10306 A24 2.10423 0.00002 -0.00124 0.00011 -0.00113 2.10310 A25 1.51230 -0.00025 -0.00257 -0.00468 -0.00719 1.50511 A26 2.00684 -0.00040 -0.00717 -0.01589 -0.02293 1.98391 A27 1.98407 -0.00019 -0.00234 -0.00542 -0.00790 1.97616 A28 1.51267 -0.00025 -0.00259 -0.00473 -0.00727 1.50541 A29 2.02691 -0.00051 -0.00933 -0.02105 -0.02996 1.99694 A30 1.99211 -0.00027 -0.00329 -0.00730 -0.01063 1.98148 A31 1.99227 -0.00027 -0.00332 -0.00735 -0.01070 1.98157 A32 2.02685 -0.00051 -0.00933 -0.02104 -0.02996 1.99690 A33 2.00742 -0.00040 -0.00727 -0.01612 -0.02325 1.98417 A34 1.98422 -0.00019 -0.00235 -0.00544 -0.00793 1.97630 A35 1.58944 -0.00028 -0.00589 -0.01339 -0.01939 1.57005 A36 2.95628 -0.00061 -0.01062 -0.02433 -0.03469 2.92159 A37 1.58889 -0.00027 -0.00575 -0.01308 -0.01896 1.56993 A38 1.53674 0.00016 0.00383 0.00857 0.01189 1.54863 A39 2.96278 -0.00049 -0.00844 -0.02042 -0.03266 2.93013 A40 1.53653 0.00016 0.00384 0.00859 0.01193 1.54847 A41 1.62053 0.00020 0.00309 0.00487 0.00798 1.62852 A42 2.10068 0.00004 0.00079 0.00033 0.00081 2.10149 A43 2.11159 -0.00016 -0.00368 -0.01011 -0.01416 2.09743 A44 1.57649 -0.00002 -0.00044 -0.00098 -0.00140 1.57509 A45 2.14501 0.00030 0.00691 0.01518 0.02212 2.16713 A46 2.15312 0.00021 0.00592 0.01278 0.01833 2.17145 A47 1.66622 0.00055 0.01336 0.03086 0.04421 1.71043 A48 1.62819 0.00020 0.00282 0.00432 0.00712 1.63531 A49 2.09260 -0.00001 -0.00049 -0.00260 -0.00349 2.08911 A50 2.08521 0.00019 0.00355 0.00640 0.00969 2.09489 A51 1.56528 0.00002 0.00042 0.00093 0.00132 1.56660 A52 2.17304 0.00015 0.00451 0.00963 0.01408 2.18712 A53 2.14262 0.00030 0.00765 0.01682 0.02437 2.16700 A54 1.70712 0.00029 0.00919 0.02125 0.03029 1.73740 A55 1.62893 0.00020 0.00273 0.00412 0.00681 1.63575 A56 2.09291 -0.00001 -0.00049 -0.00258 -0.00347 2.08944 A57 2.08538 0.00018 0.00354 0.00637 0.00966 2.09504 A58 1.56628 0.00001 0.00032 0.00069 0.00099 1.56727 A59 2.14410 0.00029 0.00747 0.01642 0.02378 2.16788 A60 2.17391 0.00014 0.00442 0.00942 0.01378 2.18769 A61 1.70802 0.00029 0.00903 0.02091 0.02978 1.73780 A62 1.62009 0.00020 0.00312 0.00495 0.00810 1.62819 A63 2.11083 -0.00016 -0.00358 -0.00990 -0.01385 2.09698 A64 2.10042 0.00004 0.00077 0.00032 0.00079 2.10121 A65 1.57514 -0.00001 -0.00029 -0.00064 -0.00091 1.57423 A66 2.15254 0.00022 0.00601 0.01296 0.01861 2.17115 A67 2.14395 0.00031 0.00704 0.01548 0.02256 2.16651 A68 1.66652 0.00055 0.01336 0.03085 0.04419 1.71071 D1 -2.36732 -0.00001 -0.00001 0.00010 -0.00002 -2.36734 D2 0.77266 -0.00001 -0.00026 0.00018 -0.00019 0.77247 D3 2.34438 -0.00001 -0.00020 -0.00037 -0.00059 2.34379 D4 -0.79883 -0.00001 -0.00045 -0.00029 -0.00076 -0.79959 D5 0.77454 0.00001 0.00032 0.00047 0.00081 0.77535 D6 -2.36867 0.00001 0.00007 0.00055 0.00064 -2.36803 D7 -0.79610 0.00001 0.00027 0.00027 0.00065 -0.79545 D8 2.34388 0.00001 0.00002 0.00034 0.00048 2.34436 D9 -3.12918 -0.00002 -0.00045 -0.00121 -0.00158 -3.13076 D10 2.10709 -0.00031 -0.00723 -0.01569 -0.02295 2.08414 D11 -2.10400 0.00040 0.01037 0.02192 0.03185 -2.07215 D12 0.01222 -0.00003 -0.00067 -0.00147 -0.00215 0.01007 D13 -1.03469 -0.00032 -0.00746 -0.01595 -0.02352 -1.05821 D14 1.03741 0.00039 0.01015 0.02166 0.03128 1.06868 D15 -3.12794 -0.00002 -0.00047 -0.00129 -0.00167 -3.12961 D16 -2.07486 0.00032 0.00879 0.01832 0.02716 -2.04770 D17 2.10813 -0.00031 -0.00818 -0.01780 -0.02601 2.08212 D18 0.01288 -0.00003 -0.00079 -0.00172 -0.00251 0.01037 D19 1.06596 0.00031 0.00847 0.01789 0.02632 1.09228 D20 -1.03423 -0.00032 -0.00850 -0.01823 -0.02686 -1.06109 D21 3.12896 0.00002 0.00049 0.00131 0.00171 3.13067 D22 2.07510 -0.00032 -0.00868 -0.01809 -0.02681 2.04828 D23 -2.10605 0.00030 0.00807 0.01754 0.02564 -2.08041 D24 -0.01244 0.00003 0.00072 0.00157 0.00228 -0.01017 D25 -1.06631 -0.00031 -0.00846 -0.01783 -0.02625 -1.09256 D26 1.03573 0.00031 0.00830 0.01780 0.02621 1.06193 D27 3.12816 0.00002 0.00043 0.00118 0.00153 3.12969 D28 2.10313 -0.00040 -0.01041 -0.02199 -0.03197 2.07117 D29 -2.10852 0.00032 0.00726 0.01578 0.02306 -2.08546 D30 -0.01266 0.00003 0.00075 0.00162 0.00238 -0.01027 D31 -1.03769 -0.00039 -0.01009 -0.02155 -0.03111 -1.06880 D32 1.03384 0.00033 0.00759 0.01622 0.02391 1.05775 D33 3.14008 0.00000 -0.00032 0.00003 -0.00029 3.13979 D34 -0.00142 0.00000 -0.00016 -0.00015 -0.00031 -0.00173 D35 0.00007 0.00000 -0.00007 -0.00005 -0.00012 -0.00005 D36 -3.14143 0.00000 0.00009 -0.00022 -0.00013 -3.14157 D37 -3.14007 0.00000 0.00034 -0.00004 0.00030 -3.13977 D38 0.00138 0.00000 0.00021 0.00016 0.00037 0.00175 D39 -0.00006 0.00000 0.00009 0.00004 0.00012 0.00007 D40 3.14139 0.00000 -0.00004 0.00024 0.00019 3.14158 D41 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 D42 3.14158 0.00000 0.00009 -0.00009 0.00000 3.14157 D43 3.14150 0.00000 -0.00020 0.00023 0.00003 3.14152 D44 -0.00011 0.00000 -0.00008 0.00010 0.00001 -0.00009 D45 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 D46 3.14156 0.00000 -0.00007 0.00009 0.00002 3.14158 D47 -3.14146 0.00000 0.00013 -0.00023 -0.00010 -3.14156 D48 0.00012 0.00000 0.00007 -0.00012 -0.00005 0.00007 D49 -0.00007 0.00000 0.00011 -0.00003 0.00008 0.00001 D50 3.14156 0.00000 0.00008 -0.00005 0.00004 -3.14159 D51 3.14153 0.00000 -0.00001 0.00010 0.00010 -3.14156 D52 -0.00002 0.00000 -0.00003 0.00009 0.00005 0.00003 D53 0.00009 0.00000 -0.00009 0.00002 -0.00007 0.00001 D54 -3.14155 0.00000 -0.00007 0.00004 -0.00003 -3.14158 D55 -3.14150 0.00000 -0.00003 -0.00009 -0.00012 3.14157 D56 0.00006 0.00000 0.00000 -0.00007 -0.00008 -0.00002 D57 -0.01234 0.00003 0.00070 0.00155 0.00225 -0.01009 D58 0.87953 -0.00025 -0.00449 -0.01001 -0.01413 0.86541 D59 -0.92004 0.00042 0.00821 0.01859 0.02633 -0.89372 D60 -0.01265 0.00003 0.00075 0.00163 0.00238 -0.01027 D61 0.85820 -0.00003 0.00067 0.00148 0.00202 0.86023 D62 -0.89186 0.00020 0.00293 0.00655 0.00931 -0.88255 D63 0.01223 -0.00003 -0.00067 -0.00148 -0.00216 0.01007 D64 0.89130 -0.00020 -0.00286 -0.00640 -0.00909 0.88221 D65 -0.85857 0.00003 -0.00060 -0.00134 -0.00182 -0.86038 D66 0.01277 -0.00003 -0.00078 -0.00170 -0.00248 0.01029 D67 -0.87875 0.00025 0.00430 0.00960 0.01355 -0.86520 D68 0.92057 -0.00042 -0.00829 -0.01875 -0.02658 0.89399 D69 -0.00032 0.00000 0.00006 0.00013 0.00020 -0.00012 D70 -0.90195 0.00006 0.00239 0.00618 0.00878 -0.89317 D71 0.93099 -0.00015 -0.00351 -0.00858 -0.01253 0.91846 D72 0.02936 -0.00009 -0.00118 -0.00253 -0.00395 0.02541 D73 0.00032 0.00000 -0.00006 -0.00013 -0.00020 0.00013 D74 0.93014 -0.00022 -0.00549 -0.01355 -0.01936 0.91078 D75 -0.93070 0.00022 0.00550 0.01360 0.01942 -0.91128 D76 -0.00089 0.00000 0.00008 0.00018 0.00026 -0.00062 D77 0.00032 0.00000 -0.00006 -0.00013 -0.00019 0.00012 D78 -0.91509 0.00002 0.00155 0.00423 0.00588 -0.90922 D79 0.91560 -0.00003 -0.00166 -0.00446 -0.00622 0.90938 D80 0.00019 0.00000 -0.00005 -0.00010 -0.00015 0.00003 D81 -0.00032 0.00000 0.00006 0.00013 0.00020 -0.00012 D82 -0.93107 0.00015 0.00359 0.00873 0.01277 -0.91830 D83 0.90171 -0.00006 -0.00224 -0.00587 -0.00832 0.89339 D84 -0.02904 0.00009 0.00129 0.00273 0.00425 -0.02479 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.082424 0.001800 NO RMS Displacement 0.017367 0.001200 NO Predicted change in Energy=-5.586244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 09:21:45 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000745 0.022737 -0.146643 2 7 0 -0.000378 -0.002718 2.237787 3 6 0 1.170648 -0.008957 2.927897 4 6 0 -1.171153 -0.009126 2.928335 5 6 0 1.213125 -0.021763 4.332191 6 6 0 -1.213071 -0.021913 4.332658 7 6 0 0.000166 -0.028349 5.046896 8 1 0 2.082857 -0.003458 2.337427 9 1 0 -2.083588 -0.003777 2.338208 10 1 0 2.171138 -0.026392 4.842782 11 1 0 -2.170891 -0.026651 4.843600 12 1 0 0.000401 -0.038260 6.133704 13 47 0 0.001393 0.021017 -4.442158 14 47 0 -1.439149 1.449195 -2.274517 15 47 0 -1.416787 -1.408476 -2.296807 16 47 0 1.450164 -1.374022 -2.295783 17 47 0 1.405725 1.483659 -2.273144 18 47 0 0.037020 -3.010647 -4.098731 19 47 0 3.017131 0.090420 -4.122110 20 47 0 -0.035095 3.057941 -4.115305 21 47 0 -3.015222 0.018803 -4.125496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.384566 0.000000 3 C 3.290283 1.359262 0.000000 4 C 3.290343 1.359269 2.341801 0.000000 5 C 4.640626 2.420636 1.404994 2.766903 0.000000 6 C 4.640675 2.420636 2.766882 1.405007 2.426196 7 C 5.193791 2.809226 2.420859 2.420880 1.407877 8 H 3.242327 2.085617 1.086652 3.307233 2.176202 9 H 3.242441 2.085629 3.307236 1.086654 3.852870 10 H 5.441860 3.391465 2.160571 3.851793 1.085593 11 H 5.441921 3.391454 3.851767 2.160561 3.422445 12 H 6.280643 3.896079 3.412848 3.412884 2.171732 13 Ag 4.295516 6.679988 7.462290 7.463240 8.857727 14 Ag 2.937965 4.953686 6.000197 5.410008 7.269585 15 Ag 2.945633 4.954283 5.995916 5.414853 7.265192 16 Ag 2.945314 4.953565 5.406327 6.002138 6.768665 17 Ag 2.938444 4.953276 5.416087 5.993671 6.777450 18 Ag 4.982152 7.014306 7.724555 7.736179 9.022033 19 Ag 4.991643 7.040052 7.288483 8.201245 8.645359 20 Ag 4.996390 7.051994 7.776012 7.765976 9.077599 21 Ag 4.991830 7.041386 8.201990 7.290947 9.455846 6 7 8 9 10 6 C 0.000000 7 C 1.407878 0.000000 8 H 3.852848 3.417521 0.000000 9 H 2.176227 3.417547 4.166445 0.000000 10 H 3.422443 2.180547 2.507015 4.937215 0.000000 11 H 1.085589 2.180555 4.937188 2.507018 4.342029 12 H 2.171761 1.086853 4.330076 4.330126 2.525613 13 Ag 8.858565 9.489183 7.091958 7.093738 9.535206 14 Ag 6.772742 7.606435 5.982036 4.878899 8.115877 15 Ag 6.775978 7.605425 5.974756 4.888882 8.109074 16 Ag 7.270300 7.604490 4.872923 5.986555 7.300344 17 Ag 7.263708 7.605574 4.891563 5.970957 7.314541 18 Ag 9.032363 9.619665 7.392750 7.414339 9.664930 19 Ag 9.454646 9.653334 6.527426 8.231762 9.005478 20 Ag 9.068694 9.668110 7.449538 7.430899 9.727686 21 Ag 8.648109 9.655442 8.231663 6.530537 10.360037 11 12 13 14 15 11 H 0.000000 12 H 2.525671 0.000000 13 Ag 9.536582 10.576029 0.000000 14 Ag 7.306241 8.659273 2.968757 0.000000 15 Ag 7.311876 8.657912 2.942314 2.857845 0.000000 16 Ag 8.117773 8.656924 2.941427 4.039694 2.867158 17 Ag 8.106865 8.658306 2.969191 2.845082 4.041234 18 Ag 9.682168 10.655475 3.051261 5.039545 2.815570 19 Ag 10.359211 10.691068 3.033468 5.011816 5.023748 20 Ag 9.712791 10.706535 3.054680 2.819207 5.016461 21 Ag 9.008865 10.693383 3.033191 2.820665 2.817131 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.858116 0.000000 18 Ag 2.815339 5.040328 0.000000 19 Ag 2.816992 2.820714 4.300956 0.000000 20 Ag 5.015869 2.819198 6.069039 4.257031 0.000000 21 Ag 5.022697 5.012164 4.300520 6.032780 4.256480 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.324787 -0.001317 -0.016487 2 7 0 -4.709353 -0.001134 -0.016316 3 6 0 -5.399580 1.169839 -0.017026 4 6 0 -5.399839 -1.171962 -0.017599 5 6 0 -6.803934 1.212209 -0.019098 6 6 0 -6.804216 -1.213987 -0.019716 7 6 0 -7.518576 -0.000805 -0.020471 8 1 0 -4.809155 2.082094 -0.015978 9 1 0 -4.809618 -2.084351 -0.016977 10 1 0 -7.314619 2.170182 -0.019581 11 1 0 -7.315106 -2.171847 -0.020697 12 1 0 -8.605427 -0.000653 -0.022085 13 47 0 1.970469 0.001137 0.030779 14 47 0 -0.181796 -1.439114 -1.420755 15 47 0 -0.189809 -1.417652 1.436998 16 47 0 -0.190688 1.449309 1.403437 17 47 0 -0.183023 1.405769 -1.454338 18 47 0 1.594913 0.035782 3.058642 19 47 0 1.650942 3.016873 -0.041065 20 47 0 1.675837 -0.034418 -3.009451 21 47 0 1.654033 -3.015503 0.028686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0879544 0.0629730 0.0624907 Leave Link 202 at Thu Jul 17 09:21:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3265.2637422863 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 Thu Jul 17 09:22:07 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= 42538 LenC2= 6802 LenP2D= 27894. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 09:22:33 2008, MaxMem= 1009254400 cpu: 61.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 09:22:44 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13365.1362579599 Leave Link 401 at Thu Jul 17 09:23:12 2008, MaxMem= 1009254400 cpu: 69.0 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29821449006 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29821449006 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-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=3.98D-04 MaxDP=8.58D-03 OVMax= 9.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -1706.29847101084 Delta-E= -0.000256520782 Rises=F Damp=T DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29847101084 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 6.79D-05 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.880D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.874D+00 0.187D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=5.54D-03 DE=-2.57D-04 OVMax= 4.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.61D-05 CP: 1.00D+00 2.09D+00 E= -1706.29869342590 Delta-E= -0.000222415059 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29869342590 IErMin= 3 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 6.79D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.650D+00 0.125D+01 0.397D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.125D+01 0.400D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=2.74D-03 DE=-2.22D-04 OVMax= 3.75D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 2.12D+00 3.70D-01 E= -1706.29875572150 Delta-E= -0.000062295601 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29875572150 IErMin= 4 ErrMin= 8.79D-05 ErrMax= 8.79D-05 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 4.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D+00 0.696D+00 0.257D+00 0.411D+00 Coeff: -0.364D+00 0.696D+00 0.257D+00 0.411D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.28D-04 DE=-6.23D-05 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.80D-06 CP: 1.00D+00 2.12D+00 4.47D-01 6.80D-01 E= -1706.29875914233 Delta-E= -0.000003420828 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29875914233 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.102D+00 0.586D-01 0.241D+00 0.654D+00 Coeff: -0.547D-01 0.102D+00 0.586D-01 0.241D+00 0.654D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=1.14D-04 DE=-3.42D-06 OVMax= 2.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 2.13D+00 4.46D-01 7.16D-01 8.09D-01 E= -1706.29875930836 Delta-E= -0.000000166028 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29875930836 IErMin= 6 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.307D-01 0.170D-02 0.105D+00 0.412D+00 0.497D+00 Coeff: 0.151D-01-0.307D-01 0.170D-02 0.105D+00 0.412D+00 0.497D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=5.55D-05 DE=-1.66D-07 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 2.13D+00 4.42D-01 7.55D-01 8.31D-01 CP: 8.04D-01 E= -1706.29875935206 Delta-E= -0.000000043695 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29875935206 IErMin= 7 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.358D-01-0.642D-02 0.439D-01 0.206D+00 0.308D+00 Coeff-Com: 0.465D+00 Coeff: 0.183D-01-0.358D-01-0.642D-02 0.439D-01 0.206D+00 0.308D+00 Coeff: 0.465D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=1.72D-05 DE=-4.37D-08 OVMax= 2.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 2.13D+00 4.44D-01 7.61D-01 8.51D-01 CP: 7.59D-01 8.28D-01 E= -1706.29875935681 Delta-E= -0.000000004758 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29875935681 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-02-0.141D-01-0.332D-02 0.904D-02 0.530D-01 0.792D-01 Coeff-Com: 0.222D+00 0.647D+00 Coeff: 0.727D-02-0.141D-01-0.332D-02 0.904D-02 0.530D-01 0.792D-01 Coeff: 0.222D+00 0.647D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=6.57D-06 DE=-4.76D-09 OVMax= 2.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 2.13D+00 4.45D-01 7.63D-01 8.57D-01 CP: 7.61D-01 9.54D-01 1.00D+00 E= -1706.29875936040 Delta-E= -0.000000003588 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29875936040 IErMin= 9 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 7.44D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.796D-03-0.494D-03-0.240D-02-0.924D-02-0.199D-01 Coeff-Com: 0.314D-01 0.395D+00 0.606D+00 Coeff: 0.440D-03-0.796D-03-0.494D-03-0.240D-02-0.924D-02-0.199D-01 Coeff: 0.314D-01 0.395D+00 0.606D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.92D-06 DE=-3.59D-09 OVMax= 1.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.72D-08 CP: 1.00D+00 2.13D+00 4.45D-01 7.64D-01 8.58D-01 CP: 7.70D-01 9.57D-01 1.14D+00 6.77D-01 E= -1706.29875935962 Delta-E= 0.000000000779 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29875936040 IErMin=10 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 7.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-03 0.141D-02 0.156D-03-0.242D-02-0.125D-01-0.234D-01 Coeff-Com: -0.153D-01 0.140D+00 0.398D+00 0.515D+00 Coeff: -0.710D-03 0.141D-02 0.156D-03-0.242D-02-0.125D-01-0.234D-01 Coeff: -0.153D-01 0.140D+00 0.398D+00 0.515D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.97D-06 DE= 7.79D-10 OVMax= 6.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 2.13D+00 4.45D-01 7.65D-01 8.58D-01 CP: 7.73D-01 9.92D-01 1.13D+00 8.03D-01 7.91D-01 E= -1706.29875935846 Delta-E= 0.000000001163 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29875936040 IErMin=11 ErrMin= 8.06D-08 ErrMax= 8.06D-08 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03 0.102D-02 0.192D-03-0.120D-02-0.646D-02-0.120D-01 Coeff-Com: -0.171D-01 0.275D-01 0.152D+00 0.275D+00 0.582D+00 Coeff: -0.520D-03 0.102D-02 0.192D-03-0.120D-02-0.646D-02-0.120D-01 Coeff: -0.171D-01 0.275D-01 0.152D+00 0.275D+00 0.582D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=5.82D-07 DE= 1.16D-09 OVMax= 1.39D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.00D+00 2.13D+00 4.45D-01 7.65D-01 8.58D-01 CP: 7.74D-01 9.94D-01 1.15D+00 8.13D-01 8.19D-01 CP: 7.81D-01 E= -1706.29875935789 Delta-E= 0.000000000573 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.29875936040 IErMin=12 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.393D-03 0.996D-04-0.313D-03-0.172D-02-0.334D-02 Coeff-Com: -0.883D-02-0.875D-02 0.274D-01 0.802D-01 0.344D+00 0.571D+00 Coeff: -0.201D-03 0.393D-03 0.996D-04-0.313D-03-0.172D-02-0.334D-02 Coeff: -0.883D-02-0.875D-02 0.274D-01 0.802D-01 0.344D+00 0.571D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.58D-07 DE= 5.73D-10 OVMax= 6.25D-07 SCF Done: E(RB+HF-LYP) = -1706.29875936 A.U. after 12 cycles Convg = 0.5363D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865158780324D+02 PE=-1.024006645685D+04 EE= 4.481988077175D+03 Leave Link 502 at Thu Jul 17 09:31:30 2008, MaxMem= 1009254400 cpu: 1941.6 (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= 42538 LenC2= 6802 LenP2D= 27894. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 09:32:03 2008, MaxMem= 1009254400 cpu: 91.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 09:32:14 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 09:34:53 2008, MaxMem= 1009254400 cpu: 590.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.55885005D+00-3.99097643D-04-6.42031813D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000070 0.000004179 -0.000196968 2 7 -0.000006520 -0.000010692 -0.001343578 3 6 0.000317218 0.000001011 0.000152919 4 6 -0.000305071 0.000002493 0.000162372 5 6 -0.000066488 -0.000002994 -0.000005320 6 6 0.000063350 -0.000004265 -0.000014991 7 6 0.000001079 -0.000007045 0.000706842 8 1 -0.000590066 -0.000001985 0.000131670 9 1 0.000590755 -0.000001081 0.000133490 10 1 -0.000190251 0.000000258 0.000155973 11 1 0.000188557 -0.000000267 0.000159863 12 1 -0.000003098 0.000002082 -0.000188337 13 47 -0.000008828 0.000606627 -0.001901282 14 47 0.000397416 -0.000593062 -0.000191842 15 47 0.000706386 0.000502077 0.000430605 16 47 -0.000706087 0.000475268 0.000446069 17 47 -0.000388014 -0.000621049 -0.000198049 18 47 0.000006654 -0.000574627 0.000234918 19 47 0.000563907 -0.000021235 0.000382358 20 47 -0.000004284 0.000285056 0.000560209 21 47 -0.000566682 -0.000040748 0.000383079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901282 RMS 0.000439425 Leave Link 716 at Thu Jul 17 09:35:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000720610 RMS 0.000185057 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= 1.17D+00 RLast= 2.67D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00705 0.01301 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02133 0.02161 Eigenvalues --- 0.02276 0.02680 0.02684 0.02704 0.04183 Eigenvalues --- 0.04435 0.04437 0.05410 0.05541 0.05559 Eigenvalues --- 0.05921 0.05943 0.06058 0.06288 0.06308 Eigenvalues --- 0.06546 0.07350 0.07396 0.08062 0.08545 Eigenvalues --- 0.08686 0.09433 0.09934 0.11053 0.11128 Eigenvalues --- 0.12195 0.12459 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16254 0.22000 0.22056 0.23937 Eigenvalues --- 0.25000 0.35038 0.35056 0.35196 0.35201 Eigenvalues --- 0.36058 0.40797 0.42367 0.44570 0.44781 Eigenvalues --- 0.53634 0.600331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03166372D-04. Quartic linear search produced a step of 0.64570. Iteration 1 RMS(Cart)= 0.01367967 RMS(Int)= 0.00039383 Iteration 2 RMS(Cart)= 0.00015558 RMS(Int)= 0.00031565 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50618 0.00005 0.03009 -0.03234 -0.00225 4.50393 R2 5.55195 -0.00007 0.02048 0.00012 0.02070 5.57265 R3 5.56644 -0.00024 -0.00495 -0.00599 -0.01089 5.55555 R4 5.56584 -0.00024 -0.00472 -0.00593 -0.01061 5.55523 R5 5.55286 -0.00007 0.02051 0.00009 0.02070 5.57355 R6 2.56863 0.00019 -0.00270 0.00203 -0.00067 2.56796 R7 2.56865 0.00019 -0.00268 0.00201 -0.00067 2.56797 R8 2.65505 0.00041 0.00052 0.00074 0.00127 2.65632 R9 2.05348 -0.00057 0.00137 -0.00274 -0.00137 2.05211 R10 2.65508 0.00040 0.00055 0.00070 0.00125 2.65633 R11 2.05348 -0.00057 0.00137 -0.00275 -0.00137 2.05210 R12 2.66050 -0.00016 -0.00021 -0.00031 -0.00052 2.65998 R13 2.05147 -0.00009 0.00036 -0.00057 -0.00020 2.05127 R14 2.66050 -0.00017 -0.00022 -0.00032 -0.00054 2.65997 R15 2.05147 -0.00009 0.00036 -0.00055 -0.00019 2.05127 R16 2.05385 -0.00019 0.00074 -0.00107 -0.00033 2.05353 R17 5.61014 0.00014 -0.00717 -0.00119 -0.00877 5.60137 R18 5.56017 0.00039 0.02122 0.00760 0.02881 5.58897 R19 5.55849 0.00040 0.02202 0.00785 0.02985 5.58834 R20 5.61096 0.00014 -0.00758 -0.00129 -0.00928 5.60168 R21 5.76605 0.00047 0.06215 0.01859 0.08093 5.84698 R22 5.73242 0.00044 0.05569 0.01677 0.07237 5.80480 R23 5.77251 0.00025 0.03452 0.00907 0.04334 5.81585 R24 5.73190 0.00044 0.05574 0.01678 0.07243 5.80433 R25 5.40054 -0.00040 -0.00589 -0.00493 -0.01114 5.38940 R26 5.37643 -0.00029 -0.00318 -0.00163 -0.00508 5.37135 R27 5.32753 -0.00013 -0.00617 -0.00195 -0.00791 5.31962 R28 5.33028 -0.00006 -0.00279 -0.00114 -0.00343 5.32686 R29 5.41814 -0.00047 -0.01131 -0.00792 -0.01912 5.39903 R30 5.32066 0.00000 -0.01855 -0.00051 -0.01917 5.30148 R31 5.32361 -0.00002 -0.02555 -0.00136 -0.02670 5.29691 R32 5.40106 -0.00040 -0.00616 -0.00502 -0.01148 5.38957 R33 5.32022 0.00001 -0.01883 -0.00053 -0.01948 5.30074 R34 5.32334 -0.00001 -0.02523 -0.00126 -0.02629 5.29706 R35 5.33038 -0.00006 -0.00293 -0.00123 -0.00365 5.32672 R36 5.32751 -0.00013 -0.00616 -0.00190 -0.00784 5.31968 A1 2.38837 0.00005 0.00423 0.00073 0.00507 2.39343 A2 2.38153 0.00003 0.00081 -0.00003 0.00075 2.38229 A3 2.38111 0.00003 0.00065 -0.00005 0.00056 2.38167 A4 2.38747 0.00006 0.00429 0.00077 0.00516 2.39263 A5 1.51371 -0.00008 -0.00488 -0.00068 -0.00563 1.50808 A6 1.51418 -0.00008 -0.00509 -0.00074 -0.00591 1.50827 A7 2.10350 0.00036 -0.00164 0.00246 0.00081 2.10431 A8 2.10356 0.00036 -0.00161 0.00246 0.00086 2.10442 A9 2.07612 -0.00072 0.00325 -0.00492 -0.00167 2.07446 A10 2.13358 0.00033 -0.00124 0.00218 0.00094 2.13453 A11 2.03455 -0.00038 0.00172 -0.00321 -0.00149 2.03306 A12 2.11505 0.00005 -0.00048 0.00103 0.00054 2.11560 A13 2.13356 0.00033 -0.00125 0.00223 0.00098 2.13453 A14 2.03456 -0.00038 0.00173 -0.00322 -0.00150 2.03306 A15 2.11507 0.00005 -0.00047 0.00099 0.00052 2.11559 A16 2.07304 0.00021 -0.00113 0.00163 0.00050 2.07353 A17 2.09072 0.00013 -0.00034 0.00134 0.00100 2.09173 A18 2.11942 -0.00034 0.00147 -0.00297 -0.00150 2.11793 A19 2.07305 0.00020 -0.00113 0.00161 0.00048 2.07353 A20 2.09070 0.00013 -0.00037 0.00138 0.00102 2.09171 A21 2.11944 -0.00034 0.00149 -0.00299 -0.00150 2.11794 A22 2.07702 -0.00035 0.00150 -0.00273 -0.00123 2.07579 A23 2.10306 0.00018 -0.00077 0.00140 0.00063 2.10369 A24 2.10310 0.00017 -0.00073 0.00133 0.00060 2.10371 A25 1.50511 -0.00022 -0.00465 -0.00276 -0.00738 1.49773 A26 1.98391 -0.00022 -0.01480 -0.00429 -0.01895 1.96496 A27 1.97616 -0.00016 -0.00510 -0.00205 -0.00742 1.96874 A28 1.50541 -0.00023 -0.00469 -0.00278 -0.00745 1.49796 A29 1.99694 -0.00026 -0.01935 -0.00582 -0.02470 1.97224 A30 1.98148 -0.00020 -0.00686 -0.00296 -0.00991 1.97158 A31 1.98157 -0.00020 -0.00691 -0.00298 -0.00997 1.97161 A32 1.99690 -0.00026 -0.01934 -0.00581 -0.02470 1.97219 A33 1.98417 -0.00022 -0.01501 -0.00435 -0.01921 1.96496 A34 1.97630 -0.00016 -0.00512 -0.00204 -0.00744 1.96886 A35 1.57005 -0.00009 -0.01252 -0.00288 -0.01550 1.55455 A36 2.92159 -0.00032 -0.02240 -0.00649 -0.02860 2.89299 A37 1.56993 -0.00009 -0.01224 -0.00283 -0.01519 1.55475 A38 1.54863 0.00002 0.00768 0.00138 0.00839 1.55702 A39 2.93013 -0.00032 -0.02109 -0.00673 -0.03096 2.89916 A40 1.54847 0.00002 0.00771 0.00140 0.00844 1.55691 A41 1.62852 0.00016 0.00516 0.00201 0.00723 1.63574 A42 2.10149 0.00002 0.00052 -0.00041 -0.00027 2.10123 A43 2.09743 0.00002 -0.00914 -0.00097 -0.01056 2.08687 A44 1.57509 -0.00002 -0.00090 -0.00063 -0.00150 1.57359 A45 2.16713 0.00015 0.01428 0.00432 0.01860 2.18573 A46 2.17145 0.00012 0.01183 0.00364 0.01506 2.18650 A47 1.71043 0.00020 0.02855 0.00748 0.03600 1.74643 A48 1.63531 0.00015 0.00459 0.00151 0.00609 1.64139 A49 2.08911 0.00006 -0.00225 0.00058 -0.00213 2.08699 A50 2.09489 0.00007 0.00626 0.00106 0.00694 2.10183 A51 1.56660 0.00002 0.00085 0.00061 0.00144 1.56804 A52 2.18712 0.00008 0.00909 0.00250 0.01152 2.19864 A53 2.16700 0.00014 0.01574 0.00445 0.02008 2.18707 A54 1.73740 0.00009 0.01956 0.00434 0.02372 1.76113 A55 1.63575 0.00015 0.00440 0.00145 0.00583 1.64158 A56 2.08944 0.00006 -0.00224 0.00057 -0.00212 2.08733 A57 2.09504 0.00006 0.00624 0.00104 0.00692 2.10196 A58 1.56727 0.00001 0.00064 0.00055 0.00115 1.56842 A59 2.16788 0.00013 0.01536 0.00433 0.01957 2.18745 A60 2.18769 0.00007 0.00890 0.00243 0.01127 2.19896 A61 1.73780 0.00009 0.01923 0.00426 0.02332 1.76112 A62 1.62819 0.00016 0.00523 0.00203 0.00732 1.63551 A63 2.09698 0.00003 -0.00894 -0.00090 -0.01029 2.08670 A64 2.10121 0.00002 0.00051 -0.00042 -0.00029 2.10091 A65 1.57423 -0.00001 -0.00059 -0.00053 -0.00109 1.57314 A66 2.17115 0.00012 0.01201 0.00369 0.01530 2.18645 A67 2.16651 0.00015 0.01457 0.00439 0.01896 2.18547 A68 1.71071 0.00020 0.02853 0.00746 0.03597 1.74668 D1 -2.36734 -0.00002 -0.00001 -0.00033 -0.00046 -2.36780 D2 0.77247 -0.00002 -0.00012 -0.00037 -0.00061 0.77185 D3 2.34379 -0.00001 -0.00038 -0.00031 -0.00071 2.34308 D4 -0.79959 -0.00002 -0.00049 -0.00035 -0.00086 -0.80045 D5 0.77535 0.00001 0.00053 0.00056 0.00111 0.77646 D6 -2.36803 0.00001 0.00041 0.00052 0.00096 -2.36707 D7 -0.79545 0.00002 0.00042 0.00062 0.00116 -0.79429 D8 2.34436 0.00002 0.00031 0.00058 0.00101 2.34536 D9 -3.13076 -0.00001 -0.00102 -0.00052 -0.00145 -3.13221 D10 2.08414 -0.00017 -0.01482 -0.00464 -0.01946 2.06469 D11 -2.07215 0.00019 0.02057 0.00560 0.02568 -2.04647 D12 0.01007 -0.00003 -0.00139 -0.00114 -0.00253 0.00754 D13 -1.05821 -0.00019 -0.01519 -0.00526 -0.02054 -1.07875 D14 1.06868 0.00016 0.02020 0.00498 0.02460 1.09328 D15 -3.12961 -0.00001 -0.00108 -0.00058 -0.00154 -3.13115 D16 -2.04770 0.00013 0.01754 0.00393 0.02151 -2.02619 D17 2.08212 -0.00015 -0.01680 -0.00464 -0.02151 2.06060 D18 0.01037 -0.00003 -0.00162 -0.00121 -0.00280 0.00757 D19 1.09228 0.00011 0.01699 0.00330 0.02025 1.11253 D20 -1.06109 -0.00017 -0.01734 -0.00527 -0.02278 -1.08387 D21 3.13067 0.00001 0.00110 0.00055 0.00154 3.13222 D22 2.04828 -0.00013 -0.01731 -0.00389 -0.02125 2.02703 D23 -2.08041 0.00014 0.01655 0.00453 0.02115 -2.05926 D24 -0.01017 0.00003 0.00147 0.00116 0.00261 -0.00756 D25 -1.09256 -0.00010 -0.01695 -0.00328 -0.02019 -1.11275 D26 1.06193 0.00017 0.01692 0.00515 0.02222 1.08415 D27 3.12969 0.00001 0.00099 0.00054 0.00144 3.13114 D28 2.07117 -0.00019 -0.02064 -0.00559 -0.02576 2.04541 D29 -2.08546 0.00017 0.01489 0.00469 0.01958 -2.06589 D30 -0.01027 0.00003 0.00154 0.00118 0.00273 -0.00755 D31 -1.06880 -0.00016 -0.02009 -0.00495 -0.02448 -1.09328 D32 1.05775 0.00019 0.01544 0.00533 0.02086 1.07861 D33 3.13979 0.00000 -0.00019 0.00002 -0.00017 3.13962 D34 -0.00173 0.00000 -0.00020 0.00002 -0.00018 -0.00191 D35 -0.00005 0.00000 -0.00008 0.00006 -0.00002 -0.00007 D36 -3.14157 0.00000 -0.00009 0.00005 -0.00003 3.14159 D37 -3.13977 0.00000 0.00019 -0.00005 0.00014 -3.13962 D38 0.00175 0.00000 0.00024 -0.00004 0.00020 0.00195 D39 0.00007 0.00000 0.00008 -0.00008 0.00000 0.00006 D40 3.14158 0.00000 0.00012 -0.00007 0.00005 -3.14155 D41 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D42 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14153 D43 3.14152 0.00000 0.00002 -0.00002 0.00000 3.14152 D44 -0.00009 0.00000 0.00001 0.00008 0.00009 -0.00001 D45 -0.00005 0.00000 -0.00002 0.00008 0.00006 0.00001 D46 3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14155 D47 -3.14156 0.00000 -0.00007 0.00006 0.00000 -3.14157 D48 0.00007 0.00000 -0.00003 -0.00006 -0.00009 -0.00003 D49 0.00001 0.00000 0.00005 0.00001 0.00007 0.00008 D50 -3.14159 0.00000 0.00002 0.00006 0.00009 -3.14150 D51 -3.14156 0.00000 0.00006 -0.00009 -0.00002 -3.14158 D52 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 D53 0.00001 0.00000 -0.00005 -0.00004 -0.00009 -0.00008 D54 -3.14158 0.00000 -0.00002 -0.00009 -0.00011 3.14150 D55 3.14157 0.00000 -0.00008 0.00008 0.00000 3.14157 D56 -0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00004 D57 -0.01009 0.00003 0.00145 0.00116 0.00259 -0.00750 D58 0.86541 -0.00010 -0.00912 -0.00176 -0.01047 0.85493 D59 -0.89372 0.00020 0.01700 0.00503 0.02146 -0.87226 D60 -0.01027 0.00003 0.00154 0.00119 0.00274 -0.00753 D61 0.86023 -0.00007 0.00131 0.00001 0.00113 0.86135 D62 -0.88255 0.00016 0.00601 0.00295 0.00876 -0.87379 D63 0.01007 -0.00003 -0.00139 -0.00115 -0.00254 0.00753 D64 0.88221 -0.00016 -0.00587 -0.00291 -0.00857 0.87365 D65 -0.86038 0.00007 -0.00117 0.00002 -0.00097 -0.86135 D66 0.01029 -0.00003 -0.00160 -0.00121 -0.00278 0.00751 D67 -0.86520 0.00010 0.00875 0.00167 0.01002 -0.85518 D68 0.89399 -0.00020 -0.01716 -0.00509 -0.02168 0.87231 D69 -0.00012 0.00000 0.00013 0.00003 0.00016 0.00004 D70 -0.89317 -0.00004 0.00567 -0.00018 0.00573 -0.88745 D71 0.91846 -0.00007 -0.00809 -0.00275 -0.01142 0.90704 D72 0.02541 -0.00011 -0.00255 -0.00296 -0.00585 0.01956 D73 0.00013 0.00000 -0.00013 -0.00003 -0.00016 -0.00004 D74 0.91078 -0.00001 -0.01250 -0.00191 -0.01482 0.89596 D75 -0.91128 0.00002 0.01254 0.00194 0.01491 -0.89637 D76 -0.00062 0.00000 0.00017 0.00007 0.00025 -0.00038 D77 0.00012 0.00000 -0.00013 -0.00003 -0.00016 -0.00004 D78 -0.90922 0.00001 0.00379 0.00126 0.00522 -0.90400 D79 0.90938 -0.00001 -0.00402 -0.00131 -0.00550 0.90387 D80 0.00003 0.00000 -0.00010 -0.00002 -0.00012 -0.00009 D81 -0.00012 0.00000 0.00013 0.00003 0.00016 0.00004 D82 -0.91830 0.00007 0.00824 0.00280 0.01162 -0.90668 D83 0.89339 0.00004 -0.00537 0.00023 -0.00537 0.88802 D84 -0.02479 0.00011 0.00275 0.00300 0.00609 -0.01870 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.068223 0.001800 NO RMS Displacement 0.013679 0.001200 NO Predicted change in Energy=-1.551844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 09:35:15 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000857 0.026207 -0.150203 2 7 0 -0.000442 -0.002436 2.233002 3 6 0 1.169734 -0.009391 2.923850 4 6 0 -1.170306 -0.009825 2.924385 5 6 0 1.212449 -0.023886 4.328791 6 6 0 -1.212383 -0.024338 4.329348 7 6 0 0.000194 -0.031445 5.044140 8 1 0 2.080922 -0.003097 2.333143 9 1 0 -2.081764 -0.003912 2.334092 10 1 0 2.169935 -0.028966 4.840137 11 1 0 -2.169645 -0.029785 4.841113 12 1 0 0.000456 -0.042577 6.130761 13 47 0 0.001120 0.036659 -4.464890 14 47 0 -1.437765 1.452407 -2.294349 15 47 0 -1.411756 -1.399419 -2.299571 16 47 0 1.445083 -1.365482 -2.298293 17 47 0 1.404429 1.486262 -2.293179 18 47 0 0.037424 -3.030956 -4.062628 19 47 0 3.049968 0.071305 -4.091964 20 47 0 -0.035290 3.092575 -4.101903 21 47 0 -3.047819 -0.000637 -4.094992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.383377 0.000000 3 C 3.289582 1.358908 0.000000 4 C 3.289681 1.358913 2.340039 0.000000 5 C 4.640690 2.421548 1.405664 2.765877 0.000000 6 C 4.640768 2.421559 2.765886 1.405668 2.424832 7 C 5.194663 2.811287 2.421556 2.421549 1.407602 8 H 3.240628 2.083772 1.085928 3.304557 2.176531 9 H 3.240803 2.083776 3.304555 1.085927 3.851112 10 H 5.442323 3.392403 2.161699 3.850673 1.085487 11 H 5.442427 3.392408 3.850683 2.161695 3.420682 12 H 6.281341 3.897966 3.413589 3.413592 2.171721 13 Ag 4.314701 6.698007 7.480726 7.481697 8.876926 14 Ag 2.948917 4.967834 6.013777 5.426310 7.284851 15 Ag 2.939869 4.948494 5.990025 5.411006 7.260422 16 Ag 2.939700 4.947735 5.402368 5.996201 6.765519 17 Ag 2.949396 4.967515 5.432261 6.007538 6.794696 18 Ag 4.965359 6.986296 7.695639 7.707412 8.991055 19 Ag 4.984681 7.022509 7.263845 8.188189 8.619434 20 Ag 5.001973 7.050627 7.774027 7.764140 9.074458 21 Ag 4.984582 7.023533 8.188527 7.266140 9.439838 6 7 8 9 10 6 C 0.000000 7 C 1.407594 0.000000 8 H 3.851122 3.417563 0.000000 9 H 2.176531 3.417553 4.162687 0.000000 10 H 3.420673 2.179312 2.508707 4.935366 0.000000 11 H 1.085487 2.179317 4.935377 2.508694 4.339580 12 H 2.171727 1.086679 4.330335 4.330339 2.524388 13 Ag 8.877778 9.509274 7.109179 7.110993 9.554664 14 Ag 6.790062 7.623842 5.992774 4.894698 8.130859 15 Ag 6.772974 7.602305 5.967458 4.885406 8.104449 16 Ag 7.265427 7.601229 4.869352 5.979258 7.298553 17 Ag 7.279251 7.623094 4.907005 5.982124 7.332539 18 Ag 9.001502 9.588101 7.365440 7.387286 9.634251 19 Ag 9.439029 9.632241 6.498199 8.224022 8.975909 20 Ag 9.065688 9.664930 7.447910 7.429558 9.724563 21 Ag 8.622001 9.634057 8.223437 6.501261 10.347091 11 12 13 14 15 11 H 0.000000 12 H 2.524419 0.000000 13 Ag 9.556063 10.595948 0.000000 14 Ag 7.324436 8.676747 2.964116 0.000000 15 Ag 7.310244 8.654818 2.957557 2.851949 0.000000 16 Ag 8.113043 8.653669 2.957224 4.031294 2.857041 17 Ag 8.122225 8.675902 2.964280 2.842396 4.032133 18 Ag 9.651673 10.622475 3.094090 5.040192 2.805425 19 Ag 10.346711 10.668486 3.071766 5.027783 5.028189 20 Ag 9.709899 10.702237 3.077615 2.815020 5.032005 21 Ag 8.979199 10.670509 3.071522 2.818852 2.803004 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.852039 0.000000 18 Ag 2.805029 5.040329 0.000000 19 Ag 2.803082 2.818781 4.324385 0.000000 20 Ag 5.031778 2.815052 6.124089 4.318216 0.000000 21 Ag 5.027634 5.027913 4.324651 6.098212 4.317793 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.317859 -0.001496 -0.027866 2 7 0 -4.701228 -0.001285 -0.034307 3 6 0 -5.392199 1.168828 -0.039386 4 6 0 -5.392549 -1.171208 -0.035233 5 6 0 -6.797204 1.211419 -0.045642 6 6 0 -6.797571 -1.213409 -0.041337 7 6 0 -7.512488 -0.000897 -0.046683 8 1 0 -4.801537 2.080067 -0.038435 9 1 0 -4.802160 -2.082613 -0.031006 10 1 0 -7.308647 2.168859 -0.049615 11 1 0 -7.309283 -2.170714 -0.041899 12 1 0 -8.599156 -0.000731 -0.051548 13 47 0 1.996514 0.000916 0.025194 14 47 0 -0.152834 -1.440447 -1.420058 15 47 0 -0.189595 -1.409900 1.431490 16 47 0 -0.190605 1.446881 1.392989 17 47 0 -0.153737 1.401689 -1.458453 18 47 0 1.549136 0.042058 3.086494 19 47 0 1.623890 3.049665 -0.019793 20 47 0 1.678554 -0.040395 -3.035673 21 47 0 1.626354 -3.047999 0.061896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868927 0.0629960 0.0624624 Leave Link 202 at Thu Jul 17 09:35:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.0800246114 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 Thu Jul 17 09:35:37 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= 42538 LenC2= 6801 LenP2D= 27874. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 09:36:03 2008, MaxMem= 1009254400 cpu: 62.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 09:36:14 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13371.3924687080 Leave Link 401 at Thu Jul 17 09:36:42 2008, MaxMem= 1009254400 cpu: 68.9 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29862153362 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29862153362 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-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= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.06D-04 MaxDP=6.77D-03 OVMax= 7.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 1.00D+00 E= -1706.29892109229 Delta-E= -0.000299558667 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29892109229 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-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= 0.058 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=2.98D-03 DE=-3.00D-04 OVMax= 4.44D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.35D-05 CP: 1.00D+00 1.05D+00 E= -1706.29888643550 Delta-E= 0.000034656786 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29892109229 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 3.49D-04 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.28D-05 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: -0.238D-01 0.643D+00 0.380D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: -0.831D-02 0.687D+00 0.322D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=1.84D-03 DE= 3.47D-05 OVMax= 3.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 1.06D+00 4.47D-01 E= -1706.29893874796 Delta-E= -0.000052312461 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29893874796 IErMin= 4 ErrMin= 4.80D-05 ErrMax= 4.80D-05 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.337D+00 0.154D+00 0.524D+00 Coeff: -0.153D-01 0.337D+00 0.154D+00 0.524D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=1.91D-04 DE=-5.23D-05 OVMax= 4.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 1.06D+00 4.12D-01 8.28D-01 E= -1706.29893947217 Delta-E= -0.000000724213 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29893947217 IErMin= 5 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 6.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.747D-01 0.191D-01 0.331D+00 0.580D+00 Coeff: -0.467D-02 0.747D-01 0.191D-01 0.331D+00 0.580D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=1.12D-04 DE=-7.24D-07 OVMax= 1.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.07D+00 4.14D-01 8.41D-01 8.54D-01 E= -1706.29893957635 Delta-E= -0.000000104173 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29893957635 IErMin= 6 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-04-0.172D-01-0.211D-01 0.129D+00 0.363D+00 0.546D+00 Coeff: -0.947D-04-0.172D-01-0.211D-01 0.129D+00 0.363D+00 0.546D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=4.19D-05 DE=-1.04D-07 OVMax= 9.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.07D+00 4.09D-01 8.94D-01 8.55D-01 CP: 8.34D-01 E= -1706.29893960783 Delta-E= -0.000000031483 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29893960783 IErMin= 7 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.172D-01-0.149D-01 0.566D-01 0.182D+00 0.327D+00 Coeff-Com: 0.466D+00 Coeff: 0.355D-03-0.172D-01-0.149D-01 0.566D-01 0.182D+00 0.327D+00 Coeff: 0.466D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.07D-05 DE=-3.15D-08 OVMax= 1.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.07D+00 4.11D-01 9.03D-01 8.72D-01 CP: 7.76D-01 8.22D-01 E= -1706.29893961266 Delta-E= -0.000000004834 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29893961266 IErMin= 8 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.693D-02-0.518D-02 0.137D-01 0.508D-01 0.955D-01 Coeff-Com: 0.222D+00 0.630D+00 Coeff: 0.194D-03-0.693D-02-0.518D-02 0.137D-01 0.508D-01 0.955D-01 Coeff: 0.222D+00 0.630D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.24D-06 DE=-4.83D-09 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.07D+00 4.11D-01 9.05D-01 8.73D-01 CP: 7.84D-01 9.15D-01 9.70D-01 E= -1706.29893961428 Delta-E= -0.000000001613 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29893961428 IErMin= 9 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-04-0.569D-03-0.183D-03-0.218D-02-0.588D-02-0.127D-01 Coeff-Com: 0.267D-01 0.387D+00 0.608D+00 Coeff: 0.419D-04-0.569D-03-0.183D-03-0.218D-02-0.588D-02-0.127D-01 Coeff: 0.267D-01 0.387D+00 0.608D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=2.11D-06 DE=-1.61D-09 OVMax= 8.39D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 1.07D+00 4.11D-01 9.06D-01 8.76D-01 CP: 7.89D-01 9.11D-01 1.12D+00 7.36D-01 E= -1706.29893961252 Delta-E= 0.000000001756 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29893961428 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 7.84D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-06 0.607D-03 0.545D-03-0.286D-02-0.102D-01-0.216D-01 Coeff-Com: -0.175D-01 0.145D+00 0.393D+00 0.513D+00 Coeff: -0.606D-06 0.607D-03 0.545D-03-0.286D-02-0.102D-01-0.216D-01 Coeff: -0.175D-01 0.145D+00 0.393D+00 0.513D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.41D-06 DE= 1.76D-09 OVMax= 4.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.07D+00 4.11D-01 9.06D-01 8.77D-01 CP: 7.92D-01 9.40D-01 1.12D+00 8.35D-01 7.53D-01 E= -1706.29893961249 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29893961428 IErMin=11 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 7.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-05 0.471D-03 0.392D-03-0.146D-02-0.558D-02-0.120D-01 Coeff-Com: -0.164D-01 0.291D-01 0.145D+00 0.285D+00 0.575D+00 Coeff: -0.694D-05 0.471D-03 0.392D-03-0.146D-02-0.558D-02-0.120D-01 Coeff: -0.164D-01 0.291D-01 0.145D+00 0.285D+00 0.575D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.97D-07 DE= 2.73D-11 OVMax= 9.02D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.46D-09 CP: 1.00D+00 1.07D+00 4.11D-01 9.07D-01 8.76D-01 CP: 7.92D-01 9.43D-01 1.14D+00 8.48D-01 7.89D-01 CP: 7.33D-01 E= -1706.29893961340 Delta-E= -0.000000000908 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.29893961428 IErMin=12 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 6.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-05 0.199D-03 0.159D-03-0.398D-03-0.174D-02-0.393D-02 Coeff-Com: -0.799D-02-0.935D-02 0.234D-01 0.957D-01 0.357D+00 0.547D+00 Coeff: -0.456D-05 0.199D-03 0.159D-03-0.398D-03-0.174D-02-0.393D-02 Coeff: -0.799D-02-0.935D-02 0.234D-01 0.957D-01 0.357D+00 0.547D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=1.22D-07 DE=-9.08D-10 OVMax= 4.24D-07 SCF Done: E(RB+HF-LYP) = -1706.29893961 A.U. after 12 cycles Convg = 0.3938D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865194945990D+02 PE=-1.023174220366D+04 EE= 4.477843744836D+03 Leave Link 502 at Thu Jul 17 09:44:56 2008, MaxMem= 1009254400 cpu: 1924.7 (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= 42538 LenC2= 6801 LenP2D= 27874. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 09:45:31 2008, MaxMem= 1009254400 cpu: 97.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 09:45:42 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 09:48:20 2008, MaxMem= 1009254400 cpu: 590.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.51218932D+00-7.19872783D-04-3.10753952D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000966 0.000336862 -0.000566532 2 7 -0.000005858 0.000024169 -0.000880478 3 6 0.000559392 -0.000010207 0.000810624 4 6 -0.000554519 -0.000012172 0.000810142 5 6 0.000112617 0.000004732 -0.000461210 6 6 -0.000117990 0.000005307 -0.000467642 7 6 0.000005599 -0.000004890 0.000365532 8 1 -0.000046964 -0.000001432 0.000019659 9 1 0.000046290 -0.000000131 0.000019499 10 1 -0.000019039 -0.000001525 0.000010632 11 1 0.000020139 -0.000001719 0.000011786 12 1 -0.000000988 -0.000001964 -0.000087674 13 47 -0.000003327 0.000092632 -0.001122071 14 47 0.000263586 -0.000622606 0.000287806 15 47 0.000667351 0.000347693 0.000836160 16 47 -0.000666603 0.000332203 0.000841505 17 47 -0.000246713 -0.000638878 0.000287080 18 47 0.000002381 -0.000513701 -0.000463199 19 47 0.000372843 0.000343007 -0.000192902 20 47 -0.000001145 -0.000006796 0.000139696 21 47 -0.000386083 0.000329418 -0.000198413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122071 RMS 0.000392915 Leave Link 716 at Thu Jul 17 09:48:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000680974 RMS 0.000134481 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 3 4 5 6 Trust test= 1.16D+00 RLast= 2.15D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00611 0.01300 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02133 0.02160 Eigenvalues --- 0.02276 0.02662 0.02665 0.02676 0.04120 Eigenvalues --- 0.04478 0.04481 0.05411 0.05526 0.05531 Eigenvalues --- 0.05910 0.05941 0.06037 0.06271 0.06307 Eigenvalues --- 0.06692 0.07333 0.07389 0.08045 0.08526 Eigenvalues --- 0.08635 0.09399 0.09973 0.10993 0.11074 Eigenvalues --- 0.12178 0.12360 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16243 0.22000 0.22053 0.23866 Eigenvalues --- 0.25000 0.35038 0.35059 0.35193 0.35201 Eigenvalues --- 0.36066 0.40791 0.42365 0.44570 0.44999 Eigenvalues --- 0.53632 0.605121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18416286D-05. Quartic linear search produced a step of 0.11732. Iteration 1 RMS(Cart)= 0.00247446 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50393 0.00015 -0.00026 0.00975 0.00949 4.51342 R2 5.57265 -0.00027 0.00243 -0.00360 -0.00116 5.57148 R3 5.55555 -0.00013 -0.00128 -0.00351 -0.00478 5.55077 R4 5.55523 -0.00013 -0.00124 -0.00351 -0.00475 5.55048 R5 5.57355 -0.00027 0.00243 -0.00363 -0.00120 5.57235 R6 2.56796 0.00068 -0.00008 0.00101 0.00093 2.56889 R7 2.56797 0.00068 -0.00008 0.00100 0.00092 2.56890 R8 2.65632 -0.00031 0.00015 -0.00077 -0.00063 2.65569 R9 2.05211 -0.00005 -0.00016 0.00013 -0.00003 2.05208 R10 2.65633 -0.00032 0.00015 -0.00078 -0.00063 2.65570 R11 2.05210 -0.00005 -0.00016 0.00013 -0.00003 2.05208 R12 2.65998 0.00017 -0.00006 0.00031 0.00025 2.66023 R13 2.05127 -0.00001 -0.00002 0.00006 0.00003 2.05131 R14 2.65997 0.00018 -0.00006 0.00032 0.00026 2.66023 R15 2.05127 -0.00001 -0.00002 0.00005 0.00003 2.05131 R16 2.05353 -0.00009 -0.00004 -0.00013 -0.00017 2.05335 R17 5.60137 0.00021 -0.00103 0.00075 -0.00030 5.60107 R18 5.58897 0.00020 0.00338 0.00325 0.00663 5.59560 R19 5.58834 0.00020 0.00350 0.00333 0.00684 5.59518 R20 5.60168 0.00021 -0.00109 0.00075 -0.00035 5.60133 R21 5.84698 0.00013 0.00950 0.00533 0.01484 5.86182 R22 5.80480 0.00013 0.00849 0.00505 0.01354 5.81834 R23 5.81585 -0.00003 0.00508 0.00105 0.00612 5.82197 R24 5.80433 0.00013 0.00850 0.00506 0.01356 5.81790 R25 5.38940 -0.00037 -0.00131 -0.00455 -0.00588 5.38353 R26 5.37135 -0.00024 -0.00060 -0.00163 -0.00226 5.36909 R27 5.31962 -0.00001 -0.00093 -0.00025 -0.00116 5.31846 R28 5.32686 -0.00004 -0.00040 -0.00009 -0.00046 5.32640 R29 5.39903 -0.00040 -0.00224 -0.00632 -0.00856 5.39046 R30 5.30148 0.00033 -0.00225 0.00474 0.00248 5.30396 R31 5.29691 0.00043 -0.00313 0.00582 0.00269 5.29960 R32 5.38957 -0.00037 -0.00135 -0.00459 -0.00596 5.38362 R33 5.30074 0.00034 -0.00229 0.00480 0.00251 5.30324 R34 5.29706 0.00042 -0.00308 0.00579 0.00271 5.29977 R35 5.32672 -0.00004 -0.00043 -0.00018 -0.00058 5.32614 R36 5.31968 -0.00001 -0.00092 -0.00020 -0.00110 5.31858 A1 2.39343 0.00002 0.00059 0.00014 0.00074 2.39417 A2 2.38229 0.00003 0.00009 0.00013 0.00021 2.38250 A3 2.38167 0.00003 0.00007 0.00014 0.00020 2.38188 A4 2.39263 0.00002 0.00060 0.00017 0.00078 2.39341 A5 1.50808 -0.00005 -0.00066 -0.00028 -0.00095 1.50713 A6 1.50827 -0.00005 -0.00069 -0.00029 -0.00099 1.50727 A7 2.10431 0.00014 0.00010 0.00028 0.00037 2.10468 A8 2.10442 0.00014 0.00010 0.00028 0.00038 2.10479 A9 2.07446 -0.00028 -0.00020 -0.00056 -0.00075 2.07371 A10 2.13453 0.00005 0.00011 0.00019 0.00030 2.13483 A11 2.03306 -0.00004 -0.00017 0.00001 -0.00017 2.03289 A12 2.11560 -0.00002 0.00006 -0.00020 -0.00014 2.11546 A13 2.13453 0.00005 0.00011 0.00019 0.00030 2.13483 A14 2.03306 -0.00003 -0.00018 0.00001 -0.00016 2.03290 A15 2.11559 -0.00002 0.00006 -0.00020 -0.00014 2.11545 A16 2.07353 0.00009 0.00006 0.00010 0.00016 2.07370 A17 2.09173 -0.00003 0.00012 -0.00009 0.00003 2.09175 A18 2.11793 -0.00006 -0.00018 -0.00001 -0.00019 2.11774 A19 2.07353 0.00009 0.00006 0.00011 0.00016 2.07369 A20 2.09171 -0.00002 0.00012 -0.00008 0.00003 2.09175 A21 2.11794 -0.00007 -0.00018 -0.00002 -0.00020 2.11775 A22 2.07579 0.00000 -0.00014 -0.00004 -0.00018 2.07561 A23 2.10369 0.00000 0.00007 0.00002 0.00010 2.10378 A24 2.10371 0.00000 0.00007 0.00001 0.00008 2.10379 A25 1.49773 -0.00019 -0.00087 -0.00214 -0.00301 1.49472 A26 1.96496 -0.00008 -0.00222 -0.00113 -0.00334 1.96162 A27 1.96874 -0.00013 -0.00087 -0.00109 -0.00198 1.96676 A28 1.49796 -0.00019 -0.00087 -0.00215 -0.00302 1.49494 A29 1.97224 -0.00007 -0.00290 -0.00161 -0.00448 1.96776 A30 1.97158 -0.00014 -0.00116 -0.00162 -0.00279 1.96878 A31 1.97161 -0.00014 -0.00117 -0.00163 -0.00280 1.96880 A32 1.97219 -0.00007 -0.00290 -0.00160 -0.00446 1.96773 A33 1.96496 -0.00008 -0.00225 -0.00114 -0.00338 1.96158 A34 1.96886 -0.00013 -0.00087 -0.00107 -0.00197 1.96689 A35 1.55455 0.00006 -0.00182 0.00005 -0.00177 1.55278 A36 2.89299 -0.00010 -0.00336 -0.00154 -0.00488 2.88812 A37 1.55475 0.00006 -0.00178 0.00005 -0.00174 1.55301 A38 1.55702 -0.00008 0.00098 -0.00044 0.00050 1.55752 A39 2.89916 -0.00010 -0.00363 -0.00158 -0.00534 2.89383 A40 1.55691 -0.00008 0.00099 -0.00042 0.00052 1.55742 A41 1.63574 0.00013 0.00085 0.00147 0.00232 1.63806 A42 2.10123 0.00001 -0.00003 -0.00028 -0.00034 2.10088 A43 2.08687 0.00017 -0.00124 0.00171 0.00044 2.08731 A44 1.57359 -0.00002 -0.00018 -0.00045 -0.00062 1.57297 A45 2.18573 0.00002 0.00218 0.00111 0.00329 2.18902 A46 2.18650 0.00006 0.00177 0.00123 0.00297 2.18947 A47 1.74643 -0.00007 0.00422 0.00082 0.00504 1.75147 A48 1.64139 0.00011 0.00071 0.00098 0.00169 1.64309 A49 2.08699 0.00011 -0.00025 0.00157 0.00129 2.08828 A50 2.10183 -0.00002 0.00081 -0.00017 0.00062 2.10245 A51 1.56804 0.00001 0.00017 0.00044 0.00061 1.56864 A52 2.19864 0.00003 0.00135 0.00056 0.00191 2.20055 A53 2.18707 0.00001 0.00236 0.00101 0.00335 2.19043 A54 1.76113 -0.00005 0.00278 -0.00019 0.00257 1.76370 A55 1.64158 0.00011 0.00068 0.00096 0.00165 1.64322 A56 2.08733 0.00011 -0.00025 0.00155 0.00127 2.08860 A57 2.10196 -0.00002 0.00081 -0.00018 0.00060 2.10256 A58 1.56842 0.00001 0.00014 0.00043 0.00056 1.56898 A59 2.18745 0.00001 0.00230 0.00097 0.00326 2.19070 A60 2.19896 0.00003 0.00132 0.00054 0.00185 2.20081 A61 1.76112 -0.00005 0.00274 -0.00020 0.00252 1.76364 A62 1.63551 0.00013 0.00086 0.00148 0.00234 1.63785 A63 2.08670 0.00017 -0.00121 0.00173 0.00049 2.08719 A64 2.10091 0.00001 -0.00003 -0.00029 -0.00035 2.10056 A65 1.57314 -0.00001 -0.00013 -0.00042 -0.00054 1.57260 A66 2.18645 0.00006 0.00180 0.00124 0.00301 2.18946 A67 2.18547 0.00002 0.00222 0.00113 0.00335 2.18882 A68 1.74668 -0.00007 0.00422 0.00081 0.00503 1.75171 D1 -2.36780 -0.00002 -0.00005 -0.00070 -0.00076 -2.36857 D2 0.77185 -0.00002 -0.00007 -0.00061 -0.00069 0.77116 D3 2.34308 -0.00002 -0.00008 -0.00057 -0.00066 2.34243 D4 -0.80045 -0.00002 -0.00010 -0.00049 -0.00059 -0.80104 D5 0.77646 0.00002 0.00013 0.00023 0.00036 0.77681 D6 -2.36707 0.00002 0.00011 0.00031 0.00042 -2.36665 D7 -0.79429 0.00002 0.00014 0.00032 0.00046 -0.79383 D8 2.34536 0.00002 0.00012 0.00041 0.00053 2.34589 D9 -3.13221 -0.00001 -0.00017 -0.00028 -0.00045 -3.13266 D10 2.06469 -0.00005 -0.00228 -0.00147 -0.00375 2.06094 D11 -2.04647 0.00004 0.00301 0.00141 0.00440 -2.04207 D12 0.00754 -0.00004 -0.00030 -0.00092 -0.00122 0.00632 D13 -1.07875 -0.00008 -0.00241 -0.00211 -0.00452 -1.08327 D14 1.09328 0.00001 0.00289 0.00077 0.00363 1.09691 D15 -3.13115 -0.00001 -0.00018 -0.00034 -0.00051 -3.13166 D16 -2.02619 -0.00001 0.00252 0.00021 0.00273 -2.02346 D17 2.06060 -0.00003 -0.00252 -0.00108 -0.00360 2.05700 D18 0.00757 -0.00004 -0.00033 -0.00095 -0.00127 0.00629 D19 1.11253 -0.00003 0.00238 -0.00040 0.00197 1.11450 D20 -1.08387 -0.00006 -0.00267 -0.00168 -0.00437 -1.08823 D21 3.13222 0.00001 0.00018 0.00030 0.00047 3.13269 D22 2.02703 0.00001 -0.00249 -0.00022 -0.00272 2.02431 D23 -2.05926 0.00003 0.00248 0.00102 0.00350 -2.05576 D24 -0.00756 0.00004 0.00031 0.00093 0.00123 -0.00633 D25 -1.11275 0.00003 -0.00237 0.00041 -0.00196 -1.11470 D26 1.08415 0.00006 0.00261 0.00165 0.00426 1.08841 D27 3.13114 0.00001 0.00017 0.00033 0.00049 3.13163 D28 2.04541 -0.00004 -0.00302 -0.00137 -0.00437 2.04103 D29 -2.06589 0.00005 0.00230 0.00151 0.00380 -2.06209 D30 -0.00755 0.00004 0.00032 0.00094 0.00126 -0.00628 D31 -1.09328 -0.00001 -0.00287 -0.00076 -0.00360 -1.09688 D32 1.07861 0.00008 0.00245 0.00212 0.00457 1.08319 D33 3.13962 0.00000 -0.00002 0.00005 0.00003 3.13966 D34 -0.00191 0.00000 -0.00002 0.00003 0.00001 -0.00190 D35 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D36 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D37 -3.13962 0.00000 0.00002 -0.00005 -0.00003 -3.13965 D38 0.00195 0.00000 0.00002 -0.00006 -0.00003 0.00192 D39 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D40 -3.14155 0.00000 0.00001 0.00003 0.00004 -3.14151 D41 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D42 -3.14153 0.00000 0.00001 -0.00002 -0.00001 -3.14155 D43 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D44 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D45 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 D46 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D47 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D48 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 D49 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00007 D50 -3.14150 0.00000 0.00001 -0.00005 -0.00004 -3.14154 D51 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D52 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D53 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00007 D54 3.14150 0.00000 -0.00001 0.00006 0.00004 3.14154 D55 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14154 D56 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D57 -0.00750 0.00004 0.00030 0.00093 0.00123 -0.00627 D58 0.85493 0.00000 -0.00123 0.00030 -0.00090 0.85403 D59 -0.87226 0.00003 0.00252 0.00132 0.00380 -0.86846 D60 -0.00753 0.00004 0.00032 0.00095 0.00127 -0.00627 D61 0.86135 -0.00009 0.00013 -0.00035 -0.00023 0.86112 D62 -0.87379 0.00011 0.00103 0.00178 0.00279 -0.87100 D63 0.00753 -0.00004 -0.00030 -0.00093 -0.00123 0.00630 D64 0.87365 -0.00011 -0.00101 -0.00177 -0.00275 0.87089 D65 -0.86135 0.00009 -0.00011 0.00035 0.00024 -0.86111 D66 0.00751 -0.00004 -0.00033 -0.00095 -0.00127 0.00624 D67 -0.85518 0.00000 0.00118 -0.00031 0.00084 -0.85434 D68 0.87231 -0.00003 -0.00254 -0.00133 -0.00384 0.86847 D69 0.00004 0.00000 0.00002 0.00001 0.00002 0.00006 D70 -0.88745 -0.00011 0.00067 -0.00177 -0.00109 -0.88853 D71 0.90704 0.00001 -0.00134 -0.00079 -0.00217 0.90487 D72 0.01956 -0.00010 -0.00069 -0.00256 -0.00328 0.01627 D73 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 D74 0.89596 0.00014 -0.00174 0.00129 -0.00048 0.89548 D75 -0.89637 -0.00014 0.00175 -0.00127 0.00051 -0.89586 D76 -0.00038 0.00000 0.00003 0.00003 0.00006 -0.00032 D77 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 D78 -0.90400 0.00001 0.00061 0.00034 0.00097 -0.90303 D79 0.90387 -0.00001 -0.00065 -0.00034 -0.00100 0.90287 D80 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00010 D81 0.00004 0.00000 0.00002 0.00001 0.00002 0.00006 D82 -0.90668 -0.00001 0.00136 0.00080 0.00221 -0.90447 D83 0.88802 0.00011 -0.00063 0.00175 0.00111 0.88913 D84 -0.01870 0.00010 0.00071 0.00255 0.00330 -0.01540 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.014574 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in Energy=-1.769256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 09:48:42 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000840 0.026547 -0.153790 2 7 0 -0.000441 -0.002251 2.234434 3 6 0 1.169895 -0.009377 2.925976 4 6 0 -1.170468 -0.009618 2.926498 5 6 0 1.212494 -0.023969 4.330587 6 6 0 -1.212441 -0.024214 4.331130 7 6 0 0.000186 -0.031481 5.046107 8 1 0 2.081197 -0.003161 2.335470 9 1 0 -2.082036 -0.003608 2.336401 10 1 0 2.169942 -0.029191 4.842041 11 1 0 -2.169665 -0.029642 4.843001 12 1 0 0.000435 -0.042722 6.132636 13 47 0 0.001060 0.039217 -4.472603 14 47 0 -1.437189 1.450506 -2.298952 15 47 0 -1.409409 -1.398197 -2.301812 16 47 0 1.442898 -1.364243 -2.300508 17 47 0 1.403812 1.484374 -2.297824 18 47 0 0.037616 -3.035407 -4.063465 19 47 0 3.056061 0.070383 -4.090723 20 47 0 -0.035466 3.097255 -4.100138 21 47 0 -3.053952 -0.001939 -4.093674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.388398 0.000000 3 C 3.294977 1.359400 0.000000 4 C 3.295074 1.359401 2.340364 0.000000 5 C 4.645899 2.421888 1.405333 2.765896 0.000000 6 C 4.645973 2.421892 2.765900 1.405335 2.424935 7 C 5.200221 2.811824 2.421500 2.421498 1.407734 8 H 3.245332 2.084088 1.085912 3.304948 2.176137 9 H 3.245511 2.084092 3.304949 1.085913 3.851120 10 H 5.447360 3.392772 2.161432 3.850718 1.085504 11 H 5.447466 3.392772 3.850722 2.161430 3.420760 12 H 6.286808 3.898412 3.413417 3.413419 2.171823 13 Ag 4.318831 6.707165 7.490494 7.491432 8.886378 14 Ag 2.948301 4.972559 6.018972 5.432166 7.290109 15 Ag 2.937339 4.950898 5.992612 5.414838 7.263030 16 Ag 2.937188 4.950146 5.406138 5.998856 6.769109 17 Ag 2.948760 4.972257 5.438207 6.012692 6.800555 18 Ag 4.966145 6.990352 7.700078 7.711968 8.994955 19 Ag 4.984577 7.025318 7.266227 8.192151 8.621259 20 Ag 5.000411 7.052302 7.776268 7.766241 9.076154 21 Ag 4.984475 7.026299 8.192462 7.268451 9.443052 6 7 8 9 10 6 C 0.000000 7 C 1.407732 0.000000 8 H 3.851123 3.417449 0.000000 9 H 2.176135 3.417445 4.163233 0.000000 10 H 3.420756 2.179333 2.508276 4.935403 0.000000 11 H 1.085504 2.179337 4.935407 2.508266 4.339608 12 H 2.171827 1.086587 4.330081 4.330082 2.524397 13 Ag 8.887199 9.518972 7.118892 7.120650 9.564063 14 Ag 6.795830 7.629693 5.997504 4.900691 8.136011 15 Ag 6.776618 7.605707 5.969493 4.889818 8.106822 16 Ag 7.268089 7.604631 4.873629 5.981422 7.302530 17 Ag 7.284480 7.628978 4.913148 5.986757 7.338631 18 Ag 9.005507 9.592147 7.370015 7.392092 9.638059 19 Ag 9.442281 9.634854 6.500133 8.228817 8.977159 20 Ag 9.067255 9.666646 7.450496 7.431879 9.726307 21 Ag 8.623745 9.636608 8.228223 6.503113 10.350691 11 12 13 14 15 11 H 0.000000 12 H 2.524414 0.000000 13 Ag 9.565420 10.605555 0.000000 14 Ag 7.330406 8.682636 2.963959 0.000000 15 Ag 7.314320 8.658226 2.961066 2.848840 0.000000 16 Ag 8.115509 8.657079 2.960843 4.027123 2.852510 17 Ag 8.127322 8.681828 2.964094 2.841202 4.027833 18 Ag 9.655664 10.626289 3.101942 5.041029 2.806735 19 Ag 10.350345 10.670834 3.078934 5.030355 5.029648 20 Ag 9.711438 10.703756 3.080854 2.814405 5.032970 21 Ag 8.980361 10.672785 3.078698 2.818607 2.804429 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.848886 0.000000 18 Ag 2.806355 5.041072 0.000000 19 Ag 2.804517 2.818472 4.331015 0.000000 20 Ag 5.032812 2.814470 6.133208 4.326613 0.000000 21 Ag 5.029213 5.030493 4.331355 6.110442 4.326234 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.316087 -0.001485 -0.028265 2 7 0 -4.704476 -0.001288 -0.034680 3 6 0 -5.396141 1.168986 -0.039806 4 6 0 -5.396480 -1.171374 -0.035460 5 6 0 -6.800819 1.211462 -0.045999 6 6 0 -6.801171 -1.213469 -0.041500 7 6 0 -7.516274 -0.000907 -0.046906 8 1 0 -4.805681 2.080337 -0.038918 9 1 0 -4.806286 -2.082888 -0.031168 10 1 0 -7.312369 2.168864 -0.050000 11 1 0 -7.312990 -2.170737 -0.041937 12 1 0 -8.602851 -0.000753 -0.051685 13 47 0 2.002443 0.000849 0.022734 14 47 0 -0.150050 -1.440106 -1.417918 15 47 0 -0.189191 -1.407324 1.430465 16 47 0 -0.190222 1.444920 1.391483 17 47 0 -0.150905 1.400830 -1.456791 18 47 0 1.548018 0.042760 3.090924 19 47 0 1.620821 3.055750 -0.019428 20 47 0 1.675106 -0.041087 -3.040394 21 47 0 1.623192 -3.054127 0.063668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0867387 0.0629544 0.0624048 Leave Link 202 at Thu Jul 17 09:48:53 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.7925459779 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 Thu Jul 17 09:49:04 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= 42538 LenC2= 6801 LenP2D= 27862. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 09:49:30 2008, MaxMem= 1009254400 cpu: 61.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 09:49:41 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 09:49:53 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29895806611 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29895806611 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 5.41D-06 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= 0.059 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=1.15D-03 OVMax= 9.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.23D-05 CP: 1.00D+00 E= -1706.29896665928 Delta-E= -0.000008593173 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29896665928 IErMin= 2 ErrMin= 8.78D-05 ErrMax= 8.78D-05 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 5.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00 0.851D+00 Coeff: 0.149D+00 0.851D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.42D-04 DE=-8.59D-06 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.04D+00 E= -1706.29896592808 Delta-E= 0.000000731201 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29896665928 IErMin= 2 ErrMin= 8.78D-05 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 8.05D-07 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: -0.138D-01 0.591D+00 0.423D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.605D-02 0.610D+00 0.396D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=3.80D-04 DE= 7.31D-07 OVMax= 3.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 1.05D+00 6.12D-01 E= -1706.29896745938 Delta-E= -0.000001531300 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29896745938 IErMin= 4 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.330D+00 0.241D+00 0.440D+00 Coeff: -0.117D-01 0.330D+00 0.241D+00 0.440D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=9.18D-05 DE=-1.53D-06 OVMax= 1.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.06D+00 5.62D-01 6.08D-01 E= -1706.29896752947 Delta-E= -0.000000070097 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29896752947 IErMin= 5 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.115D+00 0.856D-01 0.251D+00 0.554D+00 Coeff: -0.498D-02 0.115D+00 0.856D-01 0.251D+00 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=1.84D-05 DE=-7.01D-08 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.06D+00 5.56D-01 6.61D-01 8.01D-01 E= -1706.29896753400 Delta-E= -0.000000004521 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29896753400 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.513D-02 0.628D-02 0.786D-01 0.309D+00 0.602D+00 Coeff: -0.984D-03 0.513D-02 0.628D-02 0.786D-01 0.309D+00 0.602D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=7.50D-06 DE=-4.52D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.06D+00 5.61D-01 6.48D-01 8.87D-01 CP: 8.61D-01 E= -1706.29896753216 Delta-E= 0.000000001833 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29896753400 IErMin= 7 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.121D-01-0.750D-02 0.163D-01 0.116D+00 0.380D+00 Coeff-Com: 0.507D+00 Coeff: 0.137D-03-0.121D-01-0.750D-02 0.163D-01 0.116D+00 0.380D+00 Coeff: 0.507D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=4.41D-06 DE= 1.83D-09 OVMax= 6.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.06D+00 5.62D-01 6.68D-01 8.83D-01 CP: 8.87D-01 6.26D-01 E= -1706.29896753200 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29896753400 IErMin= 8 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.674D-02-0.429D-02 0.292D-02 0.393D-01 0.151D+00 Coeff-Com: 0.278D+00 0.540D+00 Coeff: 0.131D-03-0.674D-02-0.429D-02 0.292D-02 0.393D-01 0.151D+00 Coeff: 0.278D+00 0.540D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=6.13D-07 DE= 1.62D-10 OVMax= 2.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.06D+00 5.63D-01 6.67D-01 8.88D-01 CP: 8.76D-01 6.68D-01 8.18D-01 E= -1706.29896753386 Delta-E= -0.000000001857 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1706.29896753400 IErMin= 9 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 5.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.109D-02-0.771D-03-0.533D-03 0.181D-02 0.131D-01 Coeff-Com: 0.360D-01 0.217D+00 0.734D+00 Coeff: 0.344D-04-0.109D-02-0.771D-03-0.533D-03 0.181D-02 0.131D-01 Coeff: 0.360D-01 0.217D+00 0.734D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=2.44D-07 DE=-1.86D-09 OVMax= 1.10D-06 SCF Done: E(RB+HF-LYP) = -1706.29896753 A.U. after 9 cycles Convg = 0.8268D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865180989629D+02 PE=-1.022917328986D+04 EE= 4.476563677386D+03 Leave Link 502 at Thu Jul 17 09:56:06 2008, MaxMem= 1009254400 cpu: 1447.5 (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= 42538 LenC2= 6801 LenP2D= 27862. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 09:56:42 2008, MaxMem= 1009254400 cpu: 98.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 09:56:53 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 09:59:32 2008, MaxMem= 1009254400 cpu: 592.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.49964315D+00-7.34499833D-04-3.32565244D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001148 0.000359401 -0.000144780 2 7 -0.000002568 0.000027200 -0.000649608 3 6 0.000224456 -0.000004462 0.000296167 4 6 -0.000223416 -0.000002970 0.000296544 5 6 0.000017262 -0.000001508 -0.000112418 6 6 -0.000019058 -0.000001969 -0.000114900 7 6 0.000001826 -0.000003175 0.000164494 8 1 -0.000051496 0.000000686 -0.000010988 9 1 0.000051644 0.000000623 -0.000010806 10 1 -0.000023221 -0.000001113 0.000003213 11 1 0.000023584 -0.000001211 0.000003997 12 1 -0.000000514 -0.000001020 -0.000028133 13 47 -0.000001940 -0.000015617 -0.000928084 14 47 0.000152683 -0.000504820 0.000288958 15 47 0.000494074 0.000212321 0.000630614 16 47 -0.000492388 0.000200122 0.000633785 17 47 -0.000139232 -0.000515448 0.000289475 18 47 0.000000586 -0.000306160 -0.000379222 19 47 0.000226612 0.000305743 -0.000152763 20 47 -0.000000211 -0.000042526 0.000081352 21 47 -0.000237533 0.000295902 -0.000156896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928084 RMS 0.000265945 Leave Link 716 at Thu Jul 17 09:59:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341716 RMS 0.000090491 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= 1.58D+00 RLast= 4.09D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00567 0.01299 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02133 0.02160 Eigenvalues --- 0.02276 0.02553 0.02660 0.02666 0.03882 Eigenvalues --- 0.04109 0.04484 0.04650 0.05470 0.05525 Eigenvalues --- 0.05710 0.05932 0.06007 0.06033 0.06265 Eigenvalues --- 0.06311 0.07331 0.07370 0.08040 0.08522 Eigenvalues --- 0.08581 0.09396 0.09971 0.10507 0.11069 Eigenvalues --- 0.11296 0.12179 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16239 0.22000 0.22041 0.23709 Eigenvalues --- 0.25000 0.35038 0.35064 0.35197 0.35201 Eigenvalues --- 0.36079 0.40791 0.42332 0.44570 0.45395 Eigenvalues --- 0.53631 0.601321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15580756D-05. Quartic linear search produced a step of 1.33998. Iteration 1 RMS(Cart)= 0.00307373 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51342 -0.00016 0.01271 -0.01234 0.00037 4.51379 R2 5.57148 -0.00024 -0.00156 -0.00523 -0.00680 5.56468 R3 5.55077 -0.00005 -0.00641 -0.00116 -0.00756 5.54321 R4 5.55048 -0.00005 -0.00636 -0.00116 -0.00752 5.54296 R5 5.57235 -0.00024 -0.00161 -0.00528 -0.00689 5.56546 R6 2.56889 0.00026 0.00125 0.00023 0.00148 2.57037 R7 2.56890 0.00026 0.00123 0.00023 0.00147 2.57036 R8 2.65569 -0.00004 -0.00084 0.00024 -0.00060 2.65510 R9 2.05208 -0.00004 -0.00004 -0.00013 -0.00017 2.05191 R10 2.65570 -0.00004 -0.00084 0.00024 -0.00060 2.65509 R11 2.05208 -0.00004 -0.00004 -0.00013 -0.00017 2.05191 R12 2.66023 0.00004 0.00034 -0.00008 0.00026 2.66049 R13 2.05131 -0.00002 0.00004 -0.00010 -0.00005 2.05125 R14 2.66023 0.00005 0.00035 -0.00008 0.00027 2.66050 R15 2.05131 -0.00002 0.00004 -0.00009 -0.00005 2.05125 R16 2.05335 -0.00003 -0.00023 0.00000 -0.00023 2.05312 R17 5.60107 0.00021 -0.00040 0.00244 0.00205 5.60312 R18 5.59560 0.00016 0.00889 0.00202 0.01092 5.60652 R19 5.59518 0.00016 0.00917 0.00205 0.01123 5.60641 R20 5.60133 0.00021 -0.00047 0.00248 0.00202 5.60335 R21 5.86182 0.00003 0.01988 -0.00123 0.01866 5.88049 R22 5.81834 0.00006 0.01815 0.00033 0.01849 5.83683 R23 5.82197 -0.00005 0.00820 -0.00146 0.00675 5.82872 R24 5.81790 0.00006 0.01817 0.00032 0.01850 5.83640 R25 5.38353 -0.00028 -0.00787 -0.00304 -0.01092 5.37260 R26 5.36909 -0.00018 -0.00302 -0.00018 -0.00323 5.36586 R27 5.31846 0.00000 -0.00156 0.00026 -0.00129 5.31717 R28 5.32640 -0.00006 -0.00062 -0.00080 -0.00141 5.32499 R29 5.39046 -0.00030 -0.01147 -0.00416 -0.01565 5.37482 R30 5.30396 0.00025 0.00332 0.00451 0.00781 5.31178 R31 5.29960 0.00034 0.00361 0.00593 0.00953 5.30914 R32 5.38362 -0.00028 -0.00798 -0.00304 -0.01104 5.37258 R33 5.30324 0.00025 0.00336 0.00458 0.00792 5.31117 R34 5.29977 0.00034 0.00364 0.00590 0.00953 5.30930 R35 5.32614 -0.00006 -0.00078 -0.00087 -0.00164 5.32450 R36 5.31858 0.00000 -0.00147 0.00030 -0.00116 5.31742 A1 2.39417 0.00001 0.00099 -0.00032 0.00067 2.39485 A2 2.38250 0.00003 0.00029 0.00011 0.00040 2.38290 A3 2.38188 0.00003 0.00027 0.00014 0.00042 2.38230 A4 2.39341 0.00001 0.00104 -0.00029 0.00075 2.39416 A5 1.50713 -0.00004 -0.00127 0.00018 -0.00110 1.50603 A6 1.50727 -0.00004 -0.00133 0.00018 -0.00116 1.50611 A7 2.10468 0.00008 0.00050 0.00029 0.00079 2.10547 A8 2.10479 0.00008 0.00050 0.00028 0.00079 2.10558 A9 2.07371 -0.00016 -0.00101 -0.00057 -0.00158 2.07213 A10 2.13483 0.00004 0.00041 0.00023 0.00064 2.13547 A11 2.03289 -0.00006 -0.00023 -0.00062 -0.00084 2.03205 A12 2.11546 0.00002 -0.00018 0.00038 0.00020 2.11566 A13 2.13483 0.00004 0.00041 0.00023 0.00064 2.13547 A14 2.03290 -0.00006 -0.00022 -0.00062 -0.00084 2.03206 A15 2.11545 0.00002 -0.00018 0.00038 0.00020 2.11565 A16 2.07370 0.00005 0.00022 0.00023 0.00045 2.07414 A17 2.09175 -0.00001 0.00004 -0.00003 0.00001 2.09176 A18 2.11774 -0.00004 -0.00025 -0.00021 -0.00046 2.11728 A19 2.07369 0.00005 0.00022 0.00023 0.00045 2.07414 A20 2.09175 -0.00001 0.00005 -0.00002 0.00003 2.09177 A21 2.11775 -0.00004 -0.00027 -0.00021 -0.00048 2.11727 A22 2.07561 -0.00003 -0.00024 -0.00036 -0.00060 2.07501 A23 2.10378 0.00002 0.00013 0.00018 0.00031 2.10409 A24 2.10379 0.00001 0.00011 0.00018 0.00029 2.10408 A25 1.49472 -0.00015 -0.00403 -0.00164 -0.00566 1.48907 A26 1.96162 -0.00006 -0.00448 -0.00015 -0.00462 1.95699 A27 1.96676 -0.00011 -0.00266 -0.00088 -0.00355 1.96321 A28 1.49494 -0.00015 -0.00405 -0.00165 -0.00569 1.48925 A29 1.96776 -0.00005 -0.00600 -0.00034 -0.00632 1.96145 A30 1.96878 -0.00011 -0.00374 -0.00111 -0.00486 1.96392 A31 1.96880 -0.00011 -0.00376 -0.00112 -0.00488 1.96392 A32 1.96773 -0.00005 -0.00598 -0.00033 -0.00629 1.96144 A33 1.96158 -0.00006 -0.00453 -0.00015 -0.00468 1.95690 A34 1.96689 -0.00011 -0.00264 -0.00086 -0.00351 1.96338 A35 1.55278 0.00006 -0.00237 0.00092 -0.00146 1.55131 A36 2.88812 -0.00008 -0.00654 -0.00013 -0.00666 2.88146 A37 1.55301 0.00006 -0.00233 0.00089 -0.00145 1.55156 A38 1.55752 -0.00008 0.00067 -0.00096 -0.00033 1.55719 A39 2.89383 -0.00008 -0.00715 -0.00023 -0.00738 2.88645 A40 1.55742 -0.00008 0.00069 -0.00095 -0.00029 1.55713 A41 1.63806 0.00011 0.00311 0.00109 0.00420 1.64227 A42 2.10088 0.00001 -0.00046 -0.00055 -0.00104 2.09984 A43 2.08731 0.00015 0.00059 0.00238 0.00295 2.09026 A44 1.57297 -0.00001 -0.00083 -0.00037 -0.00121 1.57176 A45 2.18902 0.00000 0.00441 -0.00024 0.00415 2.19317 A46 2.18947 0.00004 0.00398 0.00019 0.00417 2.19364 A47 1.75147 -0.00008 0.00675 -0.00126 0.00547 1.75694 A48 1.64309 0.00008 0.00227 0.00039 0.00265 1.64574 A49 2.08828 0.00009 0.00173 0.00159 0.00332 2.09160 A50 2.10245 -0.00004 0.00083 -0.00105 -0.00025 2.10220 A51 1.56864 0.00001 0.00081 0.00037 0.00119 1.56983 A52 2.20055 0.00002 0.00256 -0.00033 0.00222 2.20277 A53 2.19043 0.00000 0.00449 -0.00025 0.00423 2.19465 A54 1.76370 -0.00004 0.00345 -0.00148 0.00196 1.76566 A55 1.64322 0.00008 0.00221 0.00039 0.00258 1.64580 A56 2.08860 0.00009 0.00171 0.00157 0.00327 2.09187 A57 2.10256 -0.00004 0.00081 -0.00107 -0.00029 2.10227 A58 1.56898 0.00001 0.00075 0.00037 0.00112 1.57010 A59 2.19070 0.00000 0.00436 -0.00026 0.00409 2.19479 A60 2.20081 0.00002 0.00248 -0.00034 0.00214 2.20295 A61 1.76364 -0.00004 0.00338 -0.00146 0.00191 1.76555 A62 1.63785 0.00011 0.00314 0.00109 0.00423 1.64208 A63 2.08719 0.00015 0.00066 0.00238 0.00303 2.09021 A64 2.10056 0.00001 -0.00047 -0.00054 -0.00105 2.09952 A65 1.57260 -0.00001 -0.00073 -0.00037 -0.00109 1.57150 A66 2.18946 0.00004 0.00403 0.00018 0.00421 2.19367 A67 2.18882 0.00000 0.00448 -0.00025 0.00422 2.19304 A68 1.75171 -0.00008 0.00674 -0.00128 0.00545 1.75716 D1 -2.36857 -0.00002 -0.00102 -0.00087 -0.00189 -2.37045 D2 0.77116 -0.00002 -0.00093 -0.00077 -0.00169 0.76946 D3 2.34243 -0.00002 -0.00088 -0.00067 -0.00155 2.34087 D4 -0.80104 -0.00001 -0.00079 -0.00057 -0.00136 -0.80240 D5 0.77681 0.00001 0.00048 0.00019 0.00066 0.77747 D6 -2.36665 0.00002 0.00057 0.00029 0.00086 -2.36579 D7 -0.79383 0.00002 0.00062 0.00031 0.00093 -0.79290 D8 2.34589 0.00002 0.00071 0.00041 0.00112 2.34701 D9 -3.13266 -0.00001 -0.00060 -0.00026 -0.00087 -3.13354 D10 2.06094 -0.00003 -0.00502 -0.00030 -0.00532 2.05562 D11 -2.04207 0.00002 0.00589 -0.00029 0.00561 -2.03646 D12 0.00632 -0.00003 -0.00164 -0.00099 -0.00263 0.00369 D13 -1.08327 -0.00006 -0.00606 -0.00103 -0.00708 -1.09034 D14 1.09691 -0.00001 0.00486 -0.00102 0.00385 1.10076 D15 -3.13166 -0.00001 -0.00069 -0.00032 -0.00102 -3.13268 D16 -2.02346 -0.00003 0.00366 -0.00160 0.00207 -2.02139 D17 2.05700 -0.00002 -0.00483 0.00017 -0.00466 2.05235 D18 0.00629 -0.00003 -0.00171 -0.00099 -0.00270 0.00359 D19 1.11450 -0.00005 0.00264 -0.00227 0.00039 1.11488 D20 -1.08823 -0.00004 -0.00585 -0.00050 -0.00634 -1.09457 D21 3.13269 0.00001 0.00064 0.00027 0.00091 3.13360 D22 2.02431 0.00003 -0.00364 0.00155 -0.00209 2.02222 D23 -2.05576 0.00002 0.00469 -0.00022 0.00446 -2.05129 D24 -0.00633 0.00003 0.00165 0.00099 0.00264 -0.00368 D25 -1.11470 0.00005 -0.00262 0.00227 -0.00036 -1.11506 D26 1.08841 0.00004 0.00571 0.00050 0.00620 1.09461 D27 3.13163 0.00001 0.00066 0.00031 0.00098 3.13261 D28 2.04103 -0.00002 -0.00586 0.00034 -0.00553 2.03551 D29 -2.06209 0.00003 0.00509 0.00035 0.00544 -2.05665 D30 -0.00628 0.00003 0.00169 0.00099 0.00269 -0.00359 D31 -1.09688 0.00001 -0.00483 0.00102 -0.00382 -1.10070 D32 1.08319 0.00006 0.00613 0.00102 0.00714 1.09033 D33 3.13966 0.00000 0.00005 0.00016 0.00020 3.13986 D34 -0.00190 0.00000 0.00001 0.00017 0.00018 -0.00172 D35 -0.00010 0.00000 -0.00005 0.00005 0.00001 -0.00009 D36 3.14153 0.00000 -0.00008 0.00006 -0.00002 3.14151 D37 -3.13965 0.00000 -0.00004 -0.00017 -0.00021 -3.13986 D38 0.00192 0.00000 -0.00004 -0.00014 -0.00018 0.00173 D39 0.00010 0.00000 0.00005 -0.00007 -0.00002 0.00009 D40 -3.14151 0.00000 0.00005 -0.00004 0.00001 -3.14150 D41 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 D42 -3.14155 0.00000 -0.00002 0.00002 0.00001 -3.14154 D43 3.14157 0.00000 0.00006 -0.00004 0.00002 3.14159 D44 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D45 -0.00002 0.00000 -0.00004 0.00006 0.00002 0.00000 D46 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D47 -3.14159 0.00000 -0.00003 0.00003 0.00000 3.14159 D48 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00003 D49 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00008 D50 -3.14154 0.00000 -0.00005 0.00006 0.00001 -3.14153 D51 -3.14156 0.00000 0.00003 -0.00003 0.00000 -3.14156 D52 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D53 -0.00007 0.00000 0.00002 -0.00003 -0.00002 -0.00008 D54 3.14154 0.00000 0.00006 -0.00007 -0.00002 3.14153 D55 3.14154 0.00000 -0.00003 0.00003 0.00000 3.14154 D56 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D57 -0.00627 0.00003 0.00165 0.00098 0.00262 -0.00365 D58 0.85403 0.00001 -0.00121 0.00105 -0.00013 0.85390 D59 -0.86846 0.00002 0.00509 0.00046 0.00552 -0.86294 D60 -0.00627 0.00004 0.00170 0.00099 0.00269 -0.00357 D61 0.86112 -0.00008 -0.00030 -0.00035 -0.00063 0.86049 D62 -0.87100 0.00009 0.00374 0.00151 0.00522 -0.86579 D63 0.00630 -0.00003 -0.00165 -0.00099 -0.00263 0.00366 D64 0.87089 -0.00009 -0.00369 -0.00151 -0.00516 0.86573 D65 -0.86111 0.00008 0.00033 0.00034 0.00064 -0.86047 D66 0.00624 -0.00003 -0.00170 -0.00099 -0.00268 0.00356 D67 -0.85434 -0.00001 0.00112 -0.00104 0.00006 -0.85428 D68 0.86847 -0.00002 -0.00514 -0.00046 -0.00558 0.86289 D69 0.00006 0.00000 0.00003 -0.00001 0.00003 0.00009 D70 -0.88853 -0.00009 -0.00145 -0.00189 -0.00334 -0.89188 D71 0.90487 0.00002 -0.00291 -0.00013 -0.00308 0.90179 D72 0.01627 -0.00007 -0.00440 -0.00201 -0.00645 0.00983 D73 -0.00006 0.00000 -0.00003 0.00001 -0.00003 -0.00009 D74 0.89548 0.00012 -0.00064 0.00185 0.00120 0.89668 D75 -0.89586 -0.00012 0.00069 -0.00183 -0.00113 -0.89698 D76 -0.00032 0.00000 0.00008 0.00002 0.00010 -0.00022 D77 -0.00006 0.00000 -0.00003 0.00001 -0.00003 -0.00009 D78 -0.90303 0.00001 0.00130 0.00016 0.00147 -0.90156 D79 0.90287 -0.00001 -0.00135 -0.00013 -0.00149 0.90138 D80 -0.00010 0.00000 -0.00001 0.00002 0.00001 -0.00009 D81 0.00006 0.00000 0.00003 -0.00001 0.00003 0.00009 D82 -0.90447 -0.00002 0.00297 0.00012 0.00313 -0.90135 D83 0.88913 0.00008 0.00149 0.00184 0.00333 0.89246 D84 -0.01540 0.00007 0.00442 0.00197 0.00643 -0.00897 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.016178 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-2.402005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 09:59:54 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000765 0.026596 -0.155456 2 7 0 -0.000417 -0.001725 2.232971 3 6 0 1.170030 -0.009145 2.925857 4 6 0 -1.170583 -0.008779 2.926331 5 6 0 1.212378 -0.023708 4.330160 6 6 0 -1.212369 -0.023334 4.330649 7 6 0 0.000150 -0.030888 5.046088 8 1 0 2.081238 -0.003201 2.335371 9 1 0 -2.082034 -0.002560 2.336220 10 1 0 2.169709 -0.029157 4.841773 11 1 0 -2.169491 -0.028504 4.842655 12 1 0 0.000362 -0.042091 6.132494 13 47 0 0.000958 0.042402 -4.480908 14 47 0 -1.436405 1.445194 -2.299703 15 47 0 -1.405042 -1.397692 -2.301123 16 47 0 1.438983 -1.363568 -2.299819 17 47 0 1.402883 1.479247 -2.298646 18 47 0 0.038027 -3.041475 -4.066490 19 47 0 3.064268 0.071484 -4.086631 20 47 0 -0.035891 3.101934 -4.091577 21 47 0 -3.062302 -0.001768 -4.089427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.388595 0.000000 3 C 3.296442 1.360181 0.000000 4 C 3.296534 1.360178 2.340613 0.000000 5 C 4.647042 2.422717 1.405017 2.765766 0.000000 6 C 4.647108 2.422715 2.765767 1.405015 2.424747 7 C 5.201861 2.813267 2.421666 2.421667 1.407871 8 H 3.246513 2.084173 1.085823 3.305088 2.175896 9 H 3.246687 2.084175 3.305092 1.085823 3.850895 10 H 5.448519 3.393530 2.161132 3.850569 1.085477 11 H 5.448626 3.393530 3.850570 2.161135 3.420484 12 H 6.288325 3.899732 3.413462 3.413459 2.172033 13 Ag 4.325481 6.714025 7.498637 7.499488 8.894202 14 Ag 2.944703 4.969987 6.017897 5.431034 7.288951 15 Ag 2.933339 4.947697 5.990023 5.413901 7.260347 16 Ag 2.933210 4.946986 5.405042 5.996493 6.767805 17 Ag 2.945112 4.969717 5.437367 6.011434 6.799723 18 Ag 4.970991 6.994624 7.705152 7.717352 8.999430 19 Ag 4.985035 7.023890 7.264271 8.192804 8.618638 20 Ag 4.995196 7.045131 7.770292 7.759839 9.069370 21 Ag 4.984971 7.024803 8.193100 7.266327 9.442606 6 7 8 9 10 6 C 0.000000 7 C 1.407875 0.000000 8 H 3.850895 3.417555 0.000000 9 H 2.175890 3.417554 4.163272 0.000000 10 H 3.420487 2.179159 2.508097 4.935161 0.000000 11 H 1.085476 2.179158 4.935161 2.508095 4.339200 12 H 2.172030 1.086464 4.330093 4.330085 2.524320 13 Ag 8.894944 9.527278 7.126802 7.128402 9.571885 14 Ag 6.794729 7.629099 5.996297 4.899450 8.135013 15 Ag 6.775425 7.604224 5.966224 4.889751 8.103869 16 Ag 7.265604 7.603197 4.873199 5.978525 7.301845 17 Ag 7.283189 7.628452 4.912426 5.985180 7.338179 18 Ag 9.010250 9.597090 7.374933 7.397591 9.642368 19 Ag 9.441886 9.633579 6.497232 8.230608 8.973670 20 Ag 9.060094 9.659854 7.445116 7.425709 9.719729 21 Ag 8.620928 9.635200 8.230069 6.499990 10.350894 11 12 13 14 15 11 H 0.000000 12 H 2.524308 0.000000 13 Ag 9.573124 10.613739 0.000000 14 Ag 7.329562 8.682066 2.965045 0.000000 15 Ag 7.313865 8.656715 2.966845 2.843059 0.000000 16 Ag 8.112855 8.655624 2.966786 4.019577 2.844230 17 Ag 8.126090 8.681339 2.965163 2.839493 4.020103 18 Ag 9.660434 10.630945 3.111819 5.042389 2.810870 19 Ag 10.350574 10.669158 3.088716 5.033512 5.032022 20 Ag 9.704246 10.696627 3.084424 2.813724 5.032587 21 Ag 8.976632 10.670951 3.088490 2.817863 2.809474 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.843044 0.000000 18 Ag 2.810548 5.042325 0.000000 19 Ag 2.809559 2.817603 4.341550 0.000000 20 Ag 5.032530 2.813856 6.143905 4.335278 0.000000 21 Ag 5.031775 5.033704 4.341933 6.127008 4.334989 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.314134 -0.001397 -0.026647 2 7 0 -4.702725 -0.001225 -0.031317 3 6 0 -5.395729 1.169168 -0.035577 4 6 0 -5.396034 -1.171441 -0.031729 5 6 0 -6.800102 1.211410 -0.040488 6 6 0 -6.800417 -1.213334 -0.036495 7 6 0 -7.515976 -0.000872 -0.041010 8 1 0 -4.805281 2.080421 -0.035009 9 1 0 -4.805830 -2.082846 -0.028154 10 1 0 -7.311808 2.168700 -0.043832 11 1 0 -7.312378 -2.170494 -0.036671 12 1 0 -8.602433 -0.000742 -0.044813 13 47 0 2.011123 0.000708 0.017285 14 47 0 -0.150399 -1.439388 -1.412904 15 47 0 -0.188245 -1.402901 1.429669 16 47 0 -0.189277 1.441058 1.390401 17 47 0 -0.151184 1.399834 -1.452089 18 47 0 1.554149 0.043296 3.095072 19 47 0 1.617071 3.063923 -0.022765 20 47 0 1.664088 -0.041692 -3.047261 21 47 0 1.619284 -3.062504 0.061568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0865694 0.0629460 0.0623641 Leave Link 202 at Thu Jul 17 10:00:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3258.7735542453 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 Thu Jul 17 10:00:16 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= 42538 LenC2= 6801 LenP2D= 27856. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:00:41 2008, MaxMem= 1009254400 cpu: 56.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:00:52 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:01:03 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29897537931 DIIS: error= 3.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29897537931 IErMin= 1 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=1.56D-03 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.65D-05 CP: 1.00D+00 E= -1706.29899596465 Delta-E= -0.000020585344 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29899596465 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-01 0.903D+00 Coeff: 0.973D-01 0.903D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=5.45D-04 DE=-2.06D-05 OVMax= 5.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.04D+00 E= -1706.29899490222 Delta-E= 0.000001062429 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29899596465 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.30D-06 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: -0.108D-01 0.586D+00 0.425D+00 Coeff-En: 0.000D+00 0.621D+00 0.379D+00 Coeff: -0.472D-02 0.606D+00 0.399D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=4.25D-04 DE= 1.06D-06 OVMax= 5.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.66D-06 CP: 1.00D+00 1.04D+00 6.15D-01 E= -1706.29899724059 Delta-E= -0.000002338373 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29899724059 IErMin= 4 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.307D+00 0.254D+00 0.449D+00 Coeff: -0.106D-01 0.307D+00 0.254D+00 0.449D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.12D-04 DE=-2.34D-06 OVMax= 2.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.05D+00 5.94D-01 5.97D-01 E= -1706.29899743291 Delta-E= -0.000000192320 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29899743291 IErMin= 5 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.947D-01 0.847D-01 0.235D+00 0.590D+00 Coeff: -0.434D-02 0.947D-01 0.847D-01 0.235D+00 0.590D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=2.67D-05 DE=-1.92D-07 OVMax= 5.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.05D+00 5.89D-01 6.33D-01 8.19D-01 E= -1706.29899744150 Delta-E= -0.000000008589 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29899744150 IErMin= 6 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 6.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-03 0.236D-02 0.780D-02 0.664D-01 0.334D+00 0.590D+00 Coeff: -0.840D-03 0.236D-02 0.780D-02 0.664D-01 0.334D+00 0.590D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=1.09D-05 DE=-8.59D-09 OVMax= 2.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.05D+00 5.93D-01 6.32D-01 8.96D-01 CP: 8.29D-01 E= -1706.29899744489 Delta-E= -0.000000003386 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29899744489 IErMin= 7 ErrMin= 9.48D-07 ErrMax= 9.48D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04-0.104D-01-0.564D-02 0.849D-02 0.125D+00 0.344D+00 Coeff-Com: 0.538D+00 Coeff: 0.931D-04-0.104D-01-0.564D-02 0.849D-02 0.125D+00 0.344D+00 Coeff: 0.538D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=5.37D-06 DE=-3.39D-09 OVMax= 6.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.05D+00 5.96D-01 6.42D-01 8.95D-01 CP: 8.61D-01 6.72D-01 E= -1706.29899744305 Delta-E= 0.000000001838 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29899744489 IErMin= 8 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.628D-02-0.382D-02-0.676D-03 0.468D-01 0.153D+00 Coeff-Com: 0.321D+00 0.489D+00 Coeff: 0.111D-03-0.628D-02-0.382D-02-0.676D-03 0.468D-01 0.153D+00 Coeff: 0.321D+00 0.489D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.15D-06 DE= 1.84D-09 OVMax= 2.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.05D+00 5.96D-01 6.42D-01 9.01D-01 CP: 8.51D-01 6.94D-01 7.84D-01 E= -1706.29899744479 Delta-E= -0.000000001737 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29899744489 IErMin= 9 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.126D-02-0.927D-03-0.134D-02 0.279D-02 0.161D-01 Coeff-Com: 0.560D-01 0.238D+00 0.691D+00 Coeff: 0.378D-04-0.126D-02-0.927D-03-0.134D-02 0.279D-02 0.161D-01 Coeff: 0.560D-01 0.238D+00 0.691D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=5.79D-07 DE=-1.74D-09 OVMax= 1.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.05D+00 5.96D-01 6.42D-01 9.03D-01 CP: 8.62D-01 7.01D-01 8.65D-01 8.85D-01 E= -1706.29899744116 Delta-E= 0.000000003629 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.29899744489 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-05 0.600D-04-0.758D-04-0.665D-03-0.437D-02-0.103D-01 Coeff-Com: -0.102D-01 0.769D-01 0.422D+00 0.527D+00 Coeff: 0.827D-05 0.600D-04-0.758D-04-0.665D-03-0.437D-02-0.103D-01 Coeff: -0.102D-01 0.769D-01 0.422D+00 0.527D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=3.18D-07 DE= 3.63D-09 OVMax= 5.49D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 4.33D-09 CP: 1.00D+00 1.05D+00 5.96D-01 6.42D-01 9.03D-01 CP: 8.63D-01 7.08D-01 8.93D-01 9.71D-01 7.33D-01 E= -1706.29899744279 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1706.29899744489 IErMin=11 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-05 0.278D-03 0.130D-03-0.195D-03-0.365D-02-0.992D-02 Coeff-Com: -0.167D-01 0.742D-02 0.150D+00 0.331D+00 0.541D+00 Coeff: -0.148D-05 0.278D-03 0.130D-03-0.195D-03-0.365D-02-0.992D-02 Coeff: -0.167D-01 0.742D-02 0.150D+00 0.331D+00 0.541D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=8.81D-08 DE=-1.63D-09 OVMax= 2.36D-07 SCF Done: E(RB+HF-LYP) = -1706.29899744 A.U. after 11 cycles Convg = 0.2574D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865157385087D+02 PE=-1.022714190331D+04 EE= 4.475553613113D+03 Leave Link 502 at Thu Jul 17 10:08:27 2008, MaxMem= 1009254400 cpu: 1727.1 (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= 42538 LenC2= 6801 LenP2D= 27856. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 10:09:05 2008, MaxMem= 1009254400 cpu: 98.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 10:09:16 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 10:11:54 2008, MaxMem= 1009254400 cpu: 590.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.49475770D+00-6.84815528D-04-3.14833221D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001317 0.000337469 0.000234914 2 7 0.000000902 0.000032411 0.000281514 3 6 -0.000240317 0.000000438 -0.000361227 4 6 0.000236952 0.000001449 -0.000360982 5 6 -0.000070285 -0.000003993 0.000221217 6 6 0.000073116 -0.000004044 0.000224149 7 6 -0.000002607 -0.000000048 -0.000200833 8 1 0.000024835 0.000001347 -0.000011668 9 1 -0.000024330 0.000001038 -0.000011647 10 1 0.000015970 -0.000001331 -0.000013910 11 1 -0.000016368 -0.000001184 -0.000014396 12 1 0.000000577 -0.000001917 0.000042446 13 47 0.000000270 -0.000157265 -0.000601289 14 47 -0.000020749 -0.000248382 0.000204221 15 47 0.000133679 -0.000033369 0.000141453 16 47 -0.000130904 -0.000040109 0.000141646 17 47 0.000025527 -0.000249738 0.000206482 18 47 -0.000002808 0.000123653 -0.000117119 19 47 -0.000044859 0.000165279 -0.000006822 20 47 0.000001442 -0.000083937 0.000008720 21 47 0.000041275 0.000162231 -0.000006867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601289 RMS 0.000156615 Leave Link 716 at Thu Jul 17 10:12:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307056 RMS 0.000062607 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 4 5 6 7 8 Trust test= 1.25D+00 RLast= 6.09D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00575 0.01298 0.01918 0.01999 Eigenvalues --- 0.02000 0.02003 0.02006 0.02065 0.02133 Eigenvalues --- 0.02160 0.02276 0.02658 0.02661 0.03132 Eigenvalues --- 0.04096 0.04489 0.04796 0.05510 0.05518 Eigenvalues --- 0.05673 0.05930 0.05994 0.06028 0.06255 Eigenvalues --- 0.06312 0.07328 0.07372 0.08043 0.08515 Eigenvalues --- 0.08571 0.09393 0.09966 0.10174 0.11064 Eigenvalues --- 0.11231 0.12182 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16271 0.22000 0.22064 0.24111 Eigenvalues --- 0.25000 0.35038 0.35067 0.35201 0.35206 Eigenvalues --- 0.36103 0.40790 0.42376 0.44570 0.45661 Eigenvalues --- 0.53629 0.626221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.29451008D-06. Quartic linear search produced a step of 0.28257. Iteration 1 RMS(Cart)= 0.00167047 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51379 -0.00021 0.00011 -0.00395 -0.00385 4.50994 R2 5.56468 -0.00013 -0.00192 -0.00430 -0.00622 5.55847 R3 5.54321 0.00011 -0.00214 0.00189 -0.00025 5.54296 R4 5.54296 0.00011 -0.00212 0.00188 -0.00025 5.54272 R5 5.56546 -0.00013 -0.00195 -0.00433 -0.00627 5.55918 R6 2.57037 -0.00031 0.00042 -0.00029 0.00012 2.57049 R7 2.57036 -0.00030 0.00042 -0.00029 0.00013 2.57049 R8 2.65510 0.00013 -0.00017 0.00015 -0.00002 2.65508 R9 2.05191 0.00003 -0.00005 0.00002 -0.00003 2.05188 R10 2.65509 0.00013 -0.00017 0.00015 -0.00002 2.65507 R11 2.05191 0.00003 -0.00005 0.00002 -0.00003 2.05188 R12 2.66049 -0.00009 0.00007 -0.00010 -0.00002 2.66047 R13 2.05125 0.00001 -0.00001 0.00000 -0.00002 2.05124 R14 2.66050 -0.00009 0.00008 -0.00010 -0.00002 2.66047 R15 2.05125 0.00001 -0.00001 0.00000 -0.00002 2.05124 R16 2.05312 0.00004 -0.00007 0.00005 -0.00001 2.05311 R17 5.60312 0.00018 0.00058 0.00267 0.00325 5.60637 R18 5.60652 0.00010 0.00309 -0.00080 0.00229 5.60881 R19 5.60641 0.00010 0.00317 -0.00087 0.00231 5.60872 R20 5.60335 0.00018 0.00057 0.00273 0.00330 5.60665 R21 5.88049 -0.00014 0.00527 -0.00853 -0.00326 5.87723 R22 5.83683 -0.00004 0.00522 -0.00575 -0.00053 5.83630 R23 5.82872 -0.00008 0.00191 -0.00425 -0.00234 5.82637 R24 5.83640 -0.00004 0.00523 -0.00577 -0.00054 5.83586 R25 5.37260 -0.00012 -0.00309 -0.00061 -0.00370 5.36890 R26 5.36586 -0.00007 -0.00091 0.00055 -0.00037 5.36549 R27 5.31717 0.00000 -0.00036 0.00070 0.00033 5.31750 R28 5.32499 -0.00009 -0.00040 -0.00072 -0.00111 5.32387 R29 5.37482 -0.00012 -0.00442 -0.00037 -0.00480 5.37002 R30 5.31178 0.00004 0.00221 0.00256 0.00477 5.31655 R31 5.30914 0.00011 0.00269 0.00385 0.00654 5.31567 R32 5.37258 -0.00012 -0.00312 -0.00058 -0.00370 5.36887 R33 5.31117 0.00005 0.00224 0.00261 0.00485 5.31601 R34 5.30930 0.00011 0.00269 0.00384 0.00653 5.31582 R35 5.32450 -0.00009 -0.00046 -0.00073 -0.00119 5.32331 R36 5.31742 0.00000 -0.00033 0.00071 0.00038 5.31780 A1 2.39485 0.00001 0.00019 -0.00052 -0.00033 2.39452 A2 2.38290 0.00003 0.00011 0.00017 0.00029 2.38319 A3 2.38230 0.00003 0.00012 0.00021 0.00033 2.38263 A4 2.39416 0.00001 0.00021 -0.00051 -0.00029 2.39387 A5 1.50603 -0.00003 -0.00031 0.00031 0.00000 1.50603 A6 1.50611 -0.00003 -0.00033 0.00033 0.00000 1.50611 A7 2.10547 -0.00007 0.00022 -0.00016 0.00006 2.10553 A8 2.10558 -0.00007 0.00022 -0.00017 0.00005 2.10564 A9 2.07213 0.00014 -0.00045 0.00033 -0.00012 2.07201 A10 2.13547 -0.00003 0.00018 -0.00015 0.00003 2.13550 A11 2.03205 0.00002 -0.00024 0.00013 -0.00011 2.03195 A12 2.11566 0.00001 0.00006 0.00002 0.00008 2.11574 A13 2.13547 -0.00003 0.00018 -0.00015 0.00003 2.13550 A14 2.03206 0.00002 -0.00024 0.00013 -0.00011 2.03195 A15 2.11565 0.00001 0.00006 0.00002 0.00008 2.11573 A16 2.07414 -0.00004 0.00013 -0.00008 0.00004 2.07419 A17 2.09176 0.00000 0.00000 -0.00008 -0.00007 2.09169 A18 2.11728 0.00004 -0.00013 0.00016 0.00003 2.11731 A19 2.07414 -0.00004 0.00013 -0.00008 0.00005 2.07419 A20 2.09177 0.00000 0.00001 -0.00008 -0.00007 2.09170 A21 2.11727 0.00004 -0.00013 0.00016 0.00003 2.11730 A22 2.07501 0.00001 -0.00017 0.00014 -0.00003 2.07498 A23 2.10409 -0.00001 0.00009 -0.00007 0.00002 2.10411 A24 2.10408 -0.00001 0.00008 -0.00007 0.00002 2.10410 A25 1.48907 -0.00008 -0.00160 -0.00039 -0.00199 1.48708 A26 1.95699 -0.00004 -0.00131 0.00116 -0.00015 1.95684 A27 1.96321 -0.00008 -0.00100 -0.00010 -0.00110 1.96211 A28 1.48925 -0.00008 -0.00161 -0.00039 -0.00200 1.48725 A29 1.96145 -0.00003 -0.00178 0.00144 -0.00034 1.96111 A30 1.96392 -0.00006 -0.00137 0.00006 -0.00132 1.96260 A31 1.96392 -0.00006 -0.00138 0.00006 -0.00132 1.96260 A32 1.96144 -0.00003 -0.00178 0.00144 -0.00033 1.96111 A33 1.95690 -0.00004 -0.00132 0.00118 -0.00014 1.95675 A34 1.96338 -0.00008 -0.00099 -0.00009 -0.00108 1.96230 A35 1.55131 0.00004 -0.00041 0.00156 0.00115 1.55246 A36 2.88146 -0.00005 -0.00188 0.00181 -0.00007 2.88139 A37 1.55156 0.00004 -0.00041 0.00152 0.00111 1.55267 A38 1.55719 -0.00005 -0.00009 -0.00109 -0.00119 1.55601 A39 2.88645 -0.00006 -0.00209 0.00184 -0.00025 2.88620 A40 1.55713 -0.00005 -0.00008 -0.00108 -0.00117 1.55597 A41 1.64227 0.00007 0.00119 0.00029 0.00148 1.64375 A42 2.09984 0.00000 -0.00029 -0.00032 -0.00062 2.09923 A43 2.09026 0.00009 0.00083 0.00218 0.00301 2.09328 A44 1.57176 0.00000 -0.00034 -0.00007 -0.00041 1.57134 A45 2.19317 -0.00003 0.00117 -0.00169 -0.00052 2.19264 A46 2.19364 0.00001 0.00118 -0.00112 0.00006 2.19370 A47 1.75694 -0.00007 0.00155 -0.00339 -0.00184 1.75510 A48 1.64574 0.00004 0.00075 -0.00022 0.00052 1.64626 A49 2.09160 0.00005 0.00094 0.00102 0.00195 2.09355 A50 2.10220 -0.00004 -0.00007 -0.00125 -0.00133 2.10087 A51 1.56983 0.00000 0.00034 0.00008 0.00041 1.57024 A52 2.20277 -0.00001 0.00063 -0.00124 -0.00061 2.20216 A53 2.19465 -0.00002 0.00119 -0.00166 -0.00047 2.19419 A54 1.76566 -0.00003 0.00055 -0.00255 -0.00200 1.76366 A55 1.64580 0.00004 0.00073 -0.00021 0.00052 1.64632 A56 2.09187 0.00005 0.00092 0.00100 0.00192 2.09379 A57 2.10227 -0.00005 -0.00008 -0.00127 -0.00135 2.10092 A58 1.57010 0.00000 0.00032 0.00009 0.00041 1.57051 A59 2.19479 -0.00002 0.00115 -0.00163 -0.00048 2.19431 A60 2.20295 -0.00001 0.00060 -0.00122 -0.00062 2.20233 A61 1.76555 -0.00003 0.00054 -0.00251 -0.00197 1.76358 A62 1.64208 0.00007 0.00119 0.00029 0.00148 1.64356 A63 2.09021 0.00010 0.00086 0.00217 0.00302 2.09324 A64 2.09952 0.00000 -0.00030 -0.00031 -0.00061 2.09890 A65 1.57150 0.00000 -0.00031 -0.00010 -0.00041 1.57109 A66 2.19367 0.00001 0.00119 -0.00114 0.00005 2.19372 A67 2.19304 -0.00003 0.00119 -0.00172 -0.00053 2.19251 A68 1.75716 -0.00007 0.00154 -0.00340 -0.00186 1.75530 D1 -2.37045 -0.00002 -0.00053 -0.00066 -0.00119 -2.37164 D2 0.76946 -0.00002 -0.00048 -0.00044 -0.00092 0.76854 D3 2.34087 -0.00001 -0.00044 -0.00051 -0.00094 2.33993 D4 -0.80240 -0.00001 -0.00038 -0.00029 -0.00067 -0.80307 D5 0.77747 0.00001 0.00019 -0.00009 0.00010 0.77757 D6 -2.36579 0.00001 0.00024 0.00012 0.00037 -2.36543 D7 -0.79290 0.00001 0.00026 -0.00001 0.00025 -0.79265 D8 2.34701 0.00002 0.00032 0.00020 0.00052 2.34753 D9 -3.13354 -0.00001 -0.00025 -0.00009 -0.00034 -3.13388 D10 2.05562 -0.00001 -0.00150 0.00122 -0.00028 2.05534 D11 -2.03646 -0.00001 0.00159 -0.00214 -0.00055 -2.03701 D12 0.00369 -0.00003 -0.00074 -0.00048 -0.00123 0.00246 D13 -1.09034 -0.00003 -0.00200 0.00083 -0.00117 -1.09151 D14 1.10076 -0.00003 0.00109 -0.00253 -0.00144 1.09932 D15 -3.13268 -0.00001 -0.00029 -0.00013 -0.00041 -3.13309 D16 -2.02139 -0.00005 0.00059 -0.00285 -0.00226 -2.02365 D17 2.05235 -0.00001 -0.00132 0.00159 0.00028 2.05262 D18 0.00359 -0.00003 -0.00076 -0.00046 -0.00123 0.00236 D19 1.11488 -0.00006 0.00011 -0.00319 -0.00308 1.11180 D20 -1.09457 -0.00002 -0.00179 0.00125 -0.00054 -1.09511 D21 3.13360 0.00001 0.00026 0.00009 0.00035 3.13395 D22 2.02222 0.00004 -0.00059 0.00280 0.00221 2.02443 D23 -2.05129 0.00001 0.00126 -0.00160 -0.00034 -2.05163 D24 -0.00368 0.00003 0.00075 0.00048 0.00123 -0.00246 D25 -1.11506 0.00006 -0.00010 0.00319 0.00309 -1.11197 D26 1.09461 0.00002 0.00175 -0.00121 0.00054 1.09515 D27 3.13261 0.00001 0.00028 0.00013 0.00041 3.13302 D28 2.03551 0.00001 -0.00156 0.00218 0.00061 2.03612 D29 -2.05665 0.00001 0.00154 -0.00120 0.00034 -2.05632 D30 -0.00359 0.00003 0.00076 0.00047 0.00123 -0.00236 D31 -1.10070 0.00003 -0.00108 0.00252 0.00143 -1.09927 D32 1.09033 0.00003 0.00202 -0.00086 0.00116 1.09148 D33 3.13986 0.00000 0.00006 0.00020 0.00026 3.14012 D34 -0.00172 0.00000 0.00005 0.00019 0.00024 -0.00149 D35 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00009 D36 3.14151 0.00000 0.00000 -0.00002 -0.00003 3.14149 D37 -3.13986 0.00000 -0.00006 -0.00019 -0.00025 -3.14012 D38 0.00173 0.00000 -0.00005 -0.00019 -0.00025 0.00149 D39 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00010 D40 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14149 D41 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D42 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D43 3.14159 0.00000 0.00001 0.00003 0.00003 -3.14156 D44 0.00004 0.00000 0.00001 0.00000 0.00000 0.00004 D45 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D46 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D47 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D48 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D49 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D50 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D51 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D52 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D53 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D54 3.14153 0.00000 0.00000 0.00003 0.00003 3.14155 D55 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D56 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D57 -0.00365 0.00003 0.00074 0.00047 0.00122 -0.00243 D58 0.85390 0.00001 -0.00004 0.00138 0.00135 0.85525 D59 -0.86294 0.00002 0.00156 -0.00097 0.00058 -0.86236 D60 -0.00357 0.00003 0.00076 0.00047 0.00123 -0.00235 D61 0.86049 -0.00005 -0.00018 -0.00021 -0.00039 0.86011 D62 -0.86579 0.00006 0.00147 0.00035 0.00182 -0.86397 D63 0.00366 -0.00003 -0.00074 -0.00048 -0.00122 0.00244 D64 0.86573 -0.00006 -0.00146 -0.00036 -0.00181 0.86392 D65 -0.86047 0.00005 0.00018 0.00019 0.00036 -0.86011 D66 0.00356 -0.00003 -0.00076 -0.00046 -0.00122 0.00234 D67 -0.85428 -0.00001 0.00002 -0.00134 -0.00133 -0.85560 D68 0.86289 -0.00002 -0.00158 0.00098 -0.00059 0.86229 D69 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00008 D70 -0.89188 -0.00003 -0.00094 -0.00128 -0.00222 -0.89410 D71 0.90179 0.00002 -0.00087 0.00090 0.00002 0.90181 D72 0.00983 -0.00001 -0.00182 -0.00037 -0.00219 0.00764 D73 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00008 D74 0.89668 0.00006 0.00034 0.00189 0.00223 0.89891 D75 -0.89698 -0.00005 -0.00032 -0.00187 -0.00219 -0.89918 D76 -0.00022 0.00000 0.00003 0.00000 0.00003 -0.00019 D77 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00008 D78 -0.90156 0.00001 0.00042 -0.00032 0.00010 -0.90146 D79 0.90138 -0.00001 -0.00042 0.00037 -0.00006 0.90132 D80 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D81 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00008 D82 -0.90135 -0.00002 0.00088 -0.00093 -0.00004 -0.90138 D83 0.89246 0.00003 0.00094 0.00123 0.00217 0.89463 D84 -0.00897 0.00001 0.00182 0.00032 0.00214 -0.00683 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011023 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-6.194521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 10:12:16 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000702 0.026151 -0.154260 2 7 0 -0.000393 -0.001294 2.232142 3 6 0 1.170057 -0.008879 2.925150 4 6 0 -1.170589 -0.008006 2.925584 5 6 0 1.212339 -0.023265 4.329447 6 6 0 -1.212362 -0.022358 4.329895 7 6 0 0.000120 -0.030094 5.045368 8 1 0 2.081233 -0.003235 2.334640 9 1 0 -2.081984 -0.001683 2.335419 10 1 0 2.169675 -0.028874 4.841029 11 1 0 -2.169508 -0.027262 4.841839 12 1 0 0.000311 -0.041172 6.131770 13 47 0 0.000936 0.042004 -4.481554 14 47 0 -1.436387 1.441683 -2.295987 15 47 0 -1.403599 -1.399224 -2.299929 16 47 0 1.437884 -1.364863 -2.298672 17 47 0 1.402701 1.476001 -2.294946 18 47 0 0.038265 -3.040823 -4.072323 19 47 0 3.063885 0.074347 -4.086921 20 47 0 -0.036176 3.099645 -4.087246 21 47 0 -3.062019 0.000464 -4.089653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.386560 0.000000 3 C 3.294643 1.360247 0.000000 4 C 3.294729 1.360245 2.340647 0.000000 5 C 4.645163 2.422786 1.405007 2.765757 0.000000 6 C 4.645225 2.422783 2.765757 1.405005 2.424701 7 C 5.199933 2.813374 2.421679 2.421680 1.407858 8 H 3.244988 2.084149 1.085806 3.305085 2.175920 9 H 3.245151 2.084151 3.305088 1.085806 3.850867 10 H 5.446694 3.393560 2.161071 3.850549 1.085468 11 H 5.446795 3.393561 3.850550 2.161075 3.420446 12 H 6.286391 3.899832 3.413468 3.413464 2.172027 13 Ag 4.327323 6.713835 7.498580 7.499378 8.894127 14 Ag 2.941414 4.964696 6.013148 5.425592 7.284105 15 Ag 2.933208 4.945994 5.988173 5.412556 7.258445 16 Ag 2.933079 4.945325 5.403586 5.994835 6.766293 17 Ag 2.941792 4.964433 5.432162 6.006499 6.794601 18 Ag 4.975848 6.999036 7.709621 7.722046 9.004101 19 Ag 4.985965 7.023253 7.263790 8.192239 8.618178 20 Ag 4.991593 7.039301 7.764767 7.753978 9.063777 21 Ag 4.985944 7.024147 8.192558 7.265750 9.442030 6 7 8 9 10 6 C 0.000000 7 C 1.407862 0.000000 8 H 3.850867 3.417572 0.000000 9 H 2.175915 3.417571 4.163218 0.000000 10 H 3.420449 2.179157 2.508079 4.935122 0.000000 11 H 1.085467 2.179155 4.935121 2.508079 4.339183 12 H 2.172023 1.086458 4.330112 4.330104 2.524342 13 Ag 8.894822 9.527195 7.126724 7.128224 9.571782 14 Ag 6.789397 7.623987 5.992007 4.893876 8.130388 15 Ag 6.773987 7.602522 5.964233 4.888740 8.101816 16 Ag 7.263885 7.601559 4.871911 5.976833 7.300391 17 Ag 7.278196 7.623370 4.907302 5.980539 7.333146 18 Ag 9.015124 9.601991 7.379013 7.402093 9.646894 19 Ag 9.441315 9.633082 6.496774 8.229957 8.973213 20 Ag 9.054202 9.654078 7.439886 7.419850 9.714293 21 Ag 8.620356 9.634638 8.229496 6.499386 10.350293 11 12 13 14 15 11 H 0.000000 12 H 2.524328 0.000000 13 Ag 9.572946 10.613650 0.000000 14 Ag 7.324195 8.676984 2.966766 0.000000 15 Ag 7.312575 8.654988 2.968054 2.841099 0.000000 16 Ag 8.111064 8.653966 2.968008 4.017230 2.841691 17 Ag 8.121217 8.676292 2.966909 2.839295 4.017744 18 Ag 9.665303 10.635923 3.110094 5.042105 2.813396 19 Ag 10.349951 10.668668 3.088437 5.032842 5.032213 20 Ag 9.698310 10.690853 3.083184 2.813901 5.030325 21 Ag 8.976018 10.670384 3.088204 2.817273 2.812934 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.841085 0.000000 18 Ag 2.813114 5.042068 0.000000 19 Ag 2.813013 2.816975 4.342680 0.000000 20 Ag 5.030276 2.814058 6.140937 4.331605 0.000000 21 Ag 5.031983 5.033081 4.342981 6.126350 4.331357 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.314661 -0.001303 -0.023856 2 7 0 -4.701219 -0.001136 -0.026339 3 6 0 -5.394336 1.169271 -0.029318 4 6 0 -5.394624 -1.171374 -0.026449 5 6 0 -6.798705 1.211467 -0.032610 6 6 0 -6.799001 -1.213233 -0.029642 7 6 0 -7.514586 -0.000796 -0.032819 8 1 0 -4.803855 2.080483 -0.029014 9 1 0 -4.804373 -2.082731 -0.023913 10 1 0 -7.310373 2.168770 -0.034948 11 1 0 -7.310912 -2.170410 -0.029626 12 1 0 -8.601041 -0.000671 -0.035366 13 47 0 2.012491 0.000647 0.014553 14 47 0 -0.155269 -1.439083 -1.410120 15 47 0 -0.186954 -1.401750 1.430557 16 47 0 -0.187944 1.439674 1.391635 17 47 0 -0.156044 1.399946 -1.448992 18 47 0 1.564631 0.042876 3.091942 19 47 0 1.618118 3.063510 -0.027638 20 47 0 1.656558 -0.041386 -3.047729 21 47 0 1.620277 -3.062268 0.056078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0866331 0.0629601 0.0623644 Leave Link 202 at Thu Jul 17 10:12:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.1116794006 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 Thu Jul 17 10:12:38 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= 42538 LenC2= 6801 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:13:03 2008, MaxMem= 1009254400 cpu: 56.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:13:14 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:13:25 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29899835390 DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29899835390 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 3.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=8.85D-04 OVMax= 8.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.49D-05 CP: 1.00D+00 E= -1706.29900625742 Delta-E= -0.000007903522 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29900625742 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.990D+00 Coeff: 0.105D-01 0.990D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.28D-06 MaxDP=3.21D-04 DE=-7.90D-06 OVMax= 3.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 1.00D+00 1.03D+00 E= -1706.29900614642 Delta-E= 0.000000110997 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29900625742 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-01 0.601D+00 0.427D+00 Coeff: -0.282D-01 0.601D+00 0.427D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=2.38D-04 DE= 1.11D-07 OVMax= 3.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.06D+00 4.89D-01 E= -1706.29900647251 Delta-E= -0.000000326085 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29900647251 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.292D+00 0.271D+00 0.454D+00 Coeff: -0.173D-01 0.292D+00 0.271D+00 0.454D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=5.63D-05 DE=-3.26D-07 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.62D-07 CP: 1.00D+00 1.05D+00 5.88D-01 5.91D-01 E= -1706.29900651027 Delta-E= -0.000000037761 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29900651027 IErMin= 5 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.327D-01 0.547D-01 0.249D+00 0.667D+00 Coeff: -0.363D-02 0.327D-01 0.547D-01 0.249D+00 0.667D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.62D-05 DE=-3.78D-08 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.06D+00 5.68D-01 6.39D-01 7.81D-01 E= -1706.29900651295 Delta-E= -0.000000002682 Rises=F Damp=F DIIS: error= 8.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29900651295 IErMin= 6 ErrMin= 8.38D-07 ErrMax= 8.38D-07 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.115D-01 0.180D-02 0.917D-01 0.376D+00 0.542D+00 Coeff: -0.172D-03-0.115D-01 0.180D-02 0.917D-01 0.376D+00 0.542D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=6.99D-06 DE=-2.68D-09 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.06D+00 5.72D-01 6.72D-01 8.13D-01 CP: 6.91D-01 E= -1706.29900650549 Delta-E= 0.000000007460 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29900651295 IErMin= 7 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.106D-01-0.389D-02 0.264D-01 0.145D+00 0.333D+00 Coeff-Com: 0.510D+00 Coeff: 0.254D-03-0.106D-01-0.389D-02 0.264D-01 0.145D+00 0.333D+00 Coeff: 0.510D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=2.42D-06 DE= 7.46D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.06D+00 5.74D-01 6.68D-01 8.38D-01 CP: 7.38D-01 6.47D-01 E= -1706.29900650996 Delta-E= -0.000000004463 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29900651295 IErMin= 8 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 9.24D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.653D-02-0.356D-02 0.616D-02 0.578D-01 0.176D+00 Coeff-Com: 0.358D+00 0.412D+00 Coeff: 0.240D-03-0.653D-02-0.356D-02 0.616D-02 0.578D-01 0.176D+00 Coeff: 0.358D+00 0.412D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=9.23D-07 DE=-4.46D-09 OVMax= 1.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.06D+00 5.75D-01 6.71D-01 8.33D-01 CP: 7.37D-01 7.43D-01 7.52D-01 E= -1706.29900650858 Delta-E= 0.000000001379 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1706.29900651295 IErMin= 9 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 9.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.330D-03-0.386D-03-0.304D-02-0.953D-02-0.512D-03 Coeff-Com: 0.412D-01 0.137D+00 0.836D+00 Coeff: 0.364D-04-0.330D-03-0.386D-03-0.304D-02-0.953D-02-0.512D-03 Coeff: 0.412D-01 0.137D+00 0.836D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.20D-07 DE= 1.38D-09 OVMax= 1.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.67D-09 CP: 1.00D+00 1.06D+00 5.75D-01 6.71D-01 8.35D-01 CP: 7.52D-01 7.76D-01 8.17D-01 9.45D-01 E= -1706.29900650890 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 9.69D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 6 EnMin= -1706.29900651295 IErMin=10 ErrMin= 9.69D-09 ErrMax= 9.69D-09 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-05 0.289D-03 0.253D-04-0.208D-02-0.901D-02-0.126D-01 Coeff-Com: -0.349D-02 0.395D-01 0.433D+00 0.554D+00 Coeff: 0.376D-05 0.289D-03 0.253D-04-0.208D-02-0.901D-02-0.126D-01 Coeff: -0.349D-02 0.395D-01 0.433D+00 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=1.25D-07 DE=-3.27D-10 OVMax= 3.51D-07 SCF Done: E(RB+HF-LYP) = -1706.29900651 A.U. after 10 cycles Convg = 0.3128D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865155075095D+02 PE=-1.022781642142D+04 EE= 4.475890228000D+03 Leave Link 502 at Thu Jul 17 10:20:10 2008, MaxMem= 1009254400 cpu: 1570.1 (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= 42538 LenC2= 6801 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 10:20:45 2008, MaxMem= 1009254400 cpu: 98.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 10:20:56 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 10:23:34 2008, MaxMem= 1009254400 cpu: 589.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.50080939D+00-5.90099661D-04-2.49708145D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000875 0.000255840 0.000293766 2 7 0.000000660 0.000028640 0.000454835 3 6 -0.000277027 0.000000896 -0.000390468 4 6 0.000274308 0.000003305 -0.000390508 5 6 -0.000058191 -0.000005029 0.000205696 6 6 0.000060929 -0.000005733 0.000208874 7 6 -0.000002613 0.000001107 -0.000204947 8 1 0.000040002 0.000002499 -0.000006402 9 1 -0.000039715 0.000001856 -0.000006448 10 1 0.000019288 -0.000000775 -0.000008061 11 1 -0.000019682 -0.000000736 -0.000008712 12 1 0.000000634 -0.000001247 0.000044926 13 47 0.000000690 -0.000152443 -0.000510417 14 47 -0.000054615 -0.000124070 0.000106396 15 47 -0.000006313 -0.000101866 -0.000076613 16 47 0.000009054 -0.000106859 -0.000076804 17 47 0.000054514 -0.000123670 0.000108695 18 47 -0.000003778 0.000277516 0.000044287 19 47 -0.000118960 0.000062109 0.000095114 20 47 0.000001806 -0.000072659 0.000019578 21 47 0.000119882 0.000061321 0.000097214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510417 RMS 0.000152972 Leave Link 716 at Thu Jul 17 10:23:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336792 RMS 0.000056498 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= 2.22D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00555 0.01253 0.01318 0.01999 Eigenvalues --- 0.02000 0.02003 0.02006 0.02065 0.02133 Eigenvalues --- 0.02160 0.02277 0.02658 0.02663 0.02986 Eigenvalues --- 0.04099 0.04487 0.05043 0.05519 0.05629 Eigenvalues --- 0.05732 0.05923 0.06028 0.06048 0.06253 Eigenvalues --- 0.06316 0.07329 0.07378 0.08145 0.08515 Eigenvalues --- 0.08629 0.09394 0.09521 0.09988 0.11069 Eigenvalues --- 0.11207 0.12186 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.16302 0.22000 0.22074 0.24243 Eigenvalues --- 0.25000 0.35038 0.35066 0.35201 0.35211 Eigenvalues --- 0.36139 0.40790 0.42416 0.44570 0.45622 Eigenvalues --- 0.53629 0.632181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.10680622D-06. Quartic linear search produced a step of 0.63603. Iteration 1 RMS(Cart)= 0.00156095 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50994 -0.00010 -0.00245 -0.00098 -0.00343 4.50651 R2 5.55847 -0.00005 -0.00395 -0.00100 -0.00495 5.55352 R3 5.54296 0.00015 -0.00016 0.00250 0.00234 5.54530 R4 5.54272 0.00015 -0.00016 0.00252 0.00236 5.54508 R5 5.55918 -0.00005 -0.00399 -0.00102 -0.00501 5.55417 R6 2.57049 -0.00034 0.00008 -0.00043 -0.00036 2.57014 R7 2.57049 -0.00033 0.00008 -0.00043 -0.00035 2.57014 R8 2.65508 0.00012 -0.00001 0.00018 0.00017 2.65525 R9 2.05188 0.00004 -0.00002 0.00005 0.00003 2.05191 R10 2.65507 0.00012 -0.00001 0.00018 0.00017 2.65525 R11 2.05188 0.00004 -0.00002 0.00005 0.00003 2.05191 R12 2.66047 -0.00008 -0.00002 -0.00008 -0.00009 2.66037 R13 2.05124 0.00001 -0.00001 0.00001 0.00000 2.05124 R14 2.66047 -0.00009 -0.00002 -0.00008 -0.00010 2.66038 R15 2.05124 0.00001 -0.00001 0.00001 0.00000 2.05124 R16 2.05311 0.00004 -0.00001 0.00007 0.00007 2.05317 R17 5.60637 0.00015 0.00207 0.00174 0.00380 5.61018 R18 5.60881 0.00009 0.00145 0.00089 0.00235 5.61116 R19 5.60872 0.00009 0.00147 0.00090 0.00237 5.61109 R20 5.60665 0.00015 0.00210 0.00174 0.00384 5.61049 R21 5.87723 -0.00017 -0.00207 -0.00347 -0.00555 5.87168 R22 5.83630 -0.00005 -0.00034 -0.00083 -0.00116 5.83514 R23 5.82637 -0.00006 -0.00149 -0.00084 -0.00233 5.82404 R24 5.83586 -0.00005 -0.00034 -0.00085 -0.00119 5.83467 R25 5.36890 -0.00006 -0.00236 -0.00035 -0.00271 5.36619 R26 5.36549 -0.00004 -0.00024 0.00033 0.00009 5.36558 R27 5.31750 -0.00001 0.00021 0.00001 0.00022 5.31772 R28 5.32387 -0.00009 -0.00071 -0.00098 -0.00169 5.32219 R29 5.37002 -0.00005 -0.00305 -0.00014 -0.00319 5.36683 R30 5.31655 -0.00006 0.00304 -0.00108 0.00196 5.31851 R31 5.31567 -0.00003 0.00416 -0.00071 0.00345 5.31912 R32 5.36887 -0.00006 -0.00236 -0.00034 -0.00269 5.36618 R33 5.31601 -0.00006 0.00308 -0.00109 0.00200 5.31801 R34 5.31582 -0.00002 0.00415 -0.00067 0.00349 5.31931 R35 5.32331 -0.00009 -0.00076 -0.00097 -0.00172 5.32159 R36 5.31780 -0.00001 0.00024 0.00001 0.00025 5.31805 A1 2.39452 0.00001 -0.00021 -0.00003 -0.00024 2.39427 A2 2.38319 0.00003 0.00018 0.00031 0.00050 2.38369 A3 2.38263 0.00003 0.00021 0.00033 0.00054 2.38316 A4 2.39387 0.00001 -0.00019 -0.00002 -0.00021 2.39366 A5 1.50603 -0.00003 0.00000 -0.00030 -0.00030 1.50573 A6 1.50611 -0.00003 0.00000 -0.00030 -0.00030 1.50581 A7 2.10553 -0.00008 0.00004 -0.00023 -0.00019 2.10534 A8 2.10564 -0.00008 0.00003 -0.00023 -0.00020 2.10544 A9 2.07201 0.00016 -0.00007 0.00047 0.00039 2.07241 A10 2.13550 -0.00004 0.00002 -0.00019 -0.00017 2.13533 A11 2.03195 0.00004 -0.00007 0.00025 0.00018 2.03212 A12 2.11574 0.00000 0.00005 -0.00005 0.00000 2.11573 A13 2.13550 -0.00004 0.00002 -0.00019 -0.00017 2.13533 A14 2.03195 0.00004 -0.00007 0.00025 0.00018 2.03213 A15 2.11573 0.00000 0.00005 -0.00005 0.00000 2.11573 A16 2.07419 -0.00005 0.00003 -0.00012 -0.00009 2.07409 A17 2.09169 0.00001 -0.00005 -0.00001 -0.00005 2.09164 A18 2.11731 0.00004 0.00002 0.00013 0.00015 2.11745 A19 2.07419 -0.00005 0.00003 -0.00012 -0.00009 2.07409 A20 2.09170 0.00001 -0.00005 -0.00001 -0.00006 2.09165 A21 2.11730 0.00004 0.00002 0.00013 0.00015 2.11745 A22 2.07498 0.00001 -0.00002 0.00016 0.00014 2.07512 A23 2.10411 -0.00001 0.00001 -0.00009 -0.00007 2.10404 A24 2.10410 -0.00001 0.00001 -0.00008 -0.00007 2.10403 A25 1.48708 -0.00006 -0.00126 -0.00047 -0.00173 1.48534 A26 1.95684 -0.00004 -0.00009 -0.00028 -0.00037 1.95648 A27 1.96211 -0.00006 -0.00070 -0.00053 -0.00123 1.96088 A28 1.48725 -0.00006 -0.00127 -0.00048 -0.00175 1.48551 A29 1.96111 -0.00004 -0.00022 -0.00035 -0.00057 1.96054 A30 1.96260 -0.00004 -0.00084 -0.00040 -0.00124 1.96137 A31 1.96260 -0.00004 -0.00084 -0.00040 -0.00124 1.96136 A32 1.96111 -0.00004 -0.00021 -0.00036 -0.00057 1.96054 A33 1.95675 -0.00004 -0.00009 -0.00028 -0.00037 1.95639 A34 1.96230 -0.00006 -0.00069 -0.00053 -0.00122 1.96108 A35 1.55246 0.00001 0.00073 0.00008 0.00081 1.55327 A36 2.88139 -0.00005 -0.00004 -0.00037 -0.00042 2.88097 A37 1.55267 0.00001 0.00071 0.00007 0.00078 1.55345 A38 1.55601 -0.00003 -0.00075 -0.00022 -0.00098 1.55503 A39 2.88620 -0.00008 -0.00016 -0.00072 -0.00089 2.88531 A40 1.55597 -0.00003 -0.00074 -0.00021 -0.00095 1.55502 A41 1.64375 0.00006 0.00094 0.00064 0.00158 1.64533 A42 2.09923 0.00000 -0.00039 -0.00022 -0.00061 2.09862 A43 2.09328 0.00005 0.00192 0.00067 0.00259 2.09586 A44 1.57134 0.00000 -0.00026 -0.00005 -0.00031 1.57103 A45 2.19264 -0.00002 -0.00033 -0.00038 -0.00071 2.19193 A46 2.19370 0.00000 0.00004 -0.00016 -0.00013 2.19358 A47 1.75510 -0.00003 -0.00117 -0.00039 -0.00156 1.75354 A48 1.64626 0.00003 0.00033 0.00013 0.00046 1.64672 A49 2.09355 0.00002 0.00124 0.00032 0.00155 2.09510 A50 2.10087 -0.00003 -0.00084 -0.00054 -0.00139 2.09948 A51 1.57024 0.00000 0.00026 0.00005 0.00031 1.57056 A52 2.20216 -0.00001 -0.00039 -0.00045 -0.00084 2.20131 A53 2.19419 -0.00001 -0.00030 -0.00014 -0.00044 2.19374 A54 1.76366 -0.00001 -0.00127 -0.00040 -0.00167 1.76199 A55 1.64632 0.00003 0.00033 0.00013 0.00046 1.64678 A56 2.09379 0.00002 0.00122 0.00031 0.00153 2.09532 A57 2.10092 -0.00003 -0.00086 -0.00056 -0.00142 2.09950 A58 1.57051 0.00000 0.00026 0.00004 0.00030 1.57080 A59 2.19431 -0.00001 -0.00030 -0.00015 -0.00045 2.19386 A60 2.20233 -0.00002 -0.00039 -0.00045 -0.00085 2.20149 A61 1.76358 -0.00001 -0.00125 -0.00039 -0.00164 1.76194 A62 1.64356 0.00006 0.00094 0.00064 0.00158 1.64514 A63 2.09324 0.00005 0.00192 0.00068 0.00261 2.09584 A64 2.09890 0.00000 -0.00039 -0.00021 -0.00060 2.09830 A65 1.57109 0.00000 -0.00026 -0.00004 -0.00030 1.57079 A66 2.19372 0.00000 0.00003 -0.00016 -0.00013 2.19359 A67 2.19251 -0.00002 -0.00034 -0.00038 -0.00072 2.19179 A68 1.75530 -0.00003 -0.00118 -0.00040 -0.00158 1.75371 D1 -2.37164 -0.00001 -0.00076 -0.00018 -0.00094 -2.37259 D2 0.76854 -0.00001 -0.00059 -0.00003 -0.00062 0.76792 D3 2.33993 -0.00001 -0.00060 -0.00009 -0.00069 2.33924 D4 -0.80307 -0.00001 -0.00043 0.00006 -0.00037 -0.80344 D5 0.77757 0.00001 0.00006 0.00019 0.00025 0.77782 D6 -2.36543 0.00001 0.00023 0.00034 0.00057 -2.36486 D7 -0.79265 0.00001 0.00016 0.00025 0.00041 -0.79224 D8 2.34753 0.00001 0.00033 0.00040 0.00073 2.34826 D9 -3.13388 -0.00001 -0.00022 -0.00016 -0.00038 -3.13426 D10 2.05534 -0.00001 -0.00018 -0.00014 -0.00032 2.05502 D11 -2.03701 0.00000 -0.00035 -0.00026 -0.00061 -2.03762 D12 0.00246 -0.00002 -0.00078 -0.00042 -0.00120 0.00125 D13 -1.09151 -0.00002 -0.00074 -0.00040 -0.00114 -1.09265 D14 1.09932 -0.00002 -0.00091 -0.00051 -0.00143 1.09790 D15 -3.13309 -0.00001 -0.00026 -0.00019 -0.00045 -3.13354 D16 -2.02365 -0.00004 -0.00144 -0.00105 -0.00249 -2.02614 D17 2.05262 -0.00001 0.00018 -0.00013 0.00005 2.05267 D18 0.00236 -0.00002 -0.00078 -0.00041 -0.00120 0.00116 D19 1.11180 -0.00005 -0.00196 -0.00128 -0.00324 1.10857 D20 -1.09511 -0.00002 -0.00034 -0.00036 -0.00070 -1.09581 D21 3.13395 0.00001 0.00022 0.00017 0.00039 3.13433 D22 2.02443 0.00004 0.00141 0.00103 0.00244 2.02687 D23 -2.05163 0.00001 -0.00022 0.00011 -0.00011 -2.05174 D24 -0.00246 0.00002 0.00078 0.00042 0.00120 -0.00125 D25 -1.11197 0.00005 0.00196 0.00128 0.00325 -1.10872 D26 1.09515 0.00002 0.00034 0.00036 0.00070 1.09585 D27 3.13302 0.00001 0.00026 0.00019 0.00045 3.13347 D28 2.03612 0.00000 0.00039 0.00028 0.00067 2.03679 D29 -2.05632 0.00001 0.00021 0.00016 0.00038 -2.05594 D30 -0.00236 0.00002 0.00078 0.00042 0.00120 -0.00116 D31 -1.09927 0.00002 0.00091 0.00051 0.00142 -1.09785 D32 1.09148 0.00002 0.00074 0.00039 0.00113 1.09261 D33 3.14012 0.00000 0.00017 0.00018 0.00034 3.14046 D34 -0.00149 0.00000 0.00015 0.00018 0.00034 -0.00115 D35 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D36 3.14149 0.00000 -0.00002 0.00004 0.00002 3.14151 D37 -3.14012 0.00000 -0.00016 -0.00019 -0.00035 -3.14046 D38 0.00149 0.00000 -0.00016 -0.00017 -0.00033 0.00116 D39 0.00010 0.00000 0.00001 -0.00004 -0.00004 0.00006 D40 -3.14149 0.00000 0.00001 -0.00003 -0.00001 -3.14150 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D43 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14157 D44 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D45 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D46 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D47 3.14156 0.00000 -0.00002 0.00001 0.00000 3.14156 D48 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D49 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 D50 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D51 -3.14155 0.00000 0.00001 -0.00001 -0.00001 -3.14155 D52 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 D53 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00006 D54 3.14155 0.00000 0.00002 -0.00002 -0.00001 3.14155 D55 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D56 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D57 -0.00243 0.00002 0.00077 0.00041 0.00119 -0.00124 D58 0.85525 0.00000 0.00086 0.00032 0.00118 0.85642 D59 -0.86236 0.00003 0.00037 0.00061 0.00098 -0.86138 D60 -0.00235 0.00002 0.00078 0.00041 0.00119 -0.00115 D61 0.86011 -0.00003 -0.00025 -0.00002 -0.00027 0.85984 D62 -0.86397 0.00004 0.00116 0.00060 0.00175 -0.86222 D63 0.00244 -0.00002 -0.00078 -0.00042 -0.00120 0.00124 D64 0.86392 -0.00004 -0.00115 -0.00060 -0.00175 0.86217 D65 -0.86011 0.00003 0.00023 0.00001 0.00024 -0.85987 D66 0.00234 -0.00002 -0.00078 -0.00041 -0.00119 0.00115 D67 -0.85560 0.00000 -0.00084 -0.00031 -0.00116 -0.85676 D68 0.86229 -0.00003 -0.00038 -0.00061 -0.00099 0.86130 D69 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00006 D70 -0.89410 -0.00001 -0.00141 -0.00017 -0.00158 -0.89568 D71 0.90181 0.00002 0.00002 0.00012 0.00013 0.90195 D72 0.00764 0.00001 -0.00139 -0.00005 -0.00144 0.00620 D73 -0.00008 0.00000 0.00001 0.00001 0.00001 -0.00006 D74 0.89891 0.00001 0.00142 0.00005 0.00147 0.90039 D75 -0.89918 -0.00001 -0.00139 -0.00003 -0.00142 -0.90060 D76 -0.00019 0.00000 0.00002 0.00002 0.00004 -0.00015 D77 -0.00008 0.00000 0.00001 0.00001 0.00001 -0.00006 D78 -0.90146 0.00001 0.00006 0.00003 0.00009 -0.90137 D79 0.90132 -0.00001 -0.00004 0.00000 -0.00004 0.90128 D80 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D81 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00006 D82 -0.90138 -0.00002 -0.00002 -0.00014 -0.00016 -0.90154 D83 0.89463 0.00001 0.00138 0.00016 0.00153 0.89616 D84 -0.00683 -0.00001 0.00136 0.00003 0.00138 -0.00545 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.010788 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.297745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 10:23:56 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000642 0.025712 -0.152710 2 7 0 -0.000371 -0.000800 2.231887 3 6 0 1.170041 -0.008372 2.924591 4 6 0 -1.170555 -0.007362 2.924985 5 6 0 1.212331 -0.022638 4.328979 6 6 0 -1.212387 -0.021595 4.329386 7 6 0 0.000090 -0.029341 5.044769 8 1 0 2.081231 -0.002827 2.334072 9 1 0 -2.081941 -0.001037 2.334776 10 1 0 2.169697 -0.028255 4.840509 11 1 0 -2.169583 -0.026396 4.841241 12 1 0 0.000265 -0.040324 6.131206 13 47 0 0.000913 0.041673 -4.482750 14 47 0 -1.436397 1.438486 -2.292614 15 47 0 -1.402683 -1.400970 -2.299765 16 47 0 1.437110 -1.366575 -2.298563 17 47 0 1.402739 1.472867 -2.291590 18 47 0 0.038270 -3.038789 -4.078032 19 47 0 3.063054 0.076241 -4.086860 20 47 0 -0.036235 3.097391 -4.083222 21 47 0 -3.061260 0.002172 -4.089506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.384744 0.000000 3 C 3.292634 1.360059 0.000000 4 C 3.292718 1.360059 2.340597 0.000000 5 C 4.643186 2.422585 1.405097 2.765788 0.000000 6 C 4.643247 2.422584 2.765788 1.405096 2.424718 7 C 5.197770 2.813026 2.421648 2.421648 1.407809 8 H 3.243315 2.084109 1.085822 3.305043 2.176013 9 H 3.243471 2.084111 3.305045 1.085822 3.850914 10 H 5.444769 3.393354 2.161122 3.850578 1.085469 11 H 5.444866 3.393356 3.850579 2.161124 3.420493 12 H 6.284263 3.899519 3.413470 3.413468 2.171967 13 Ag 4.330070 6.714772 7.499204 7.499952 8.894843 14 Ag 2.938794 4.960325 6.008839 5.420745 7.279844 15 Ag 2.934448 4.945991 5.987665 5.412396 7.257984 16 Ag 2.934328 4.945368 5.403460 5.994400 6.766166 17 Ag 2.939140 4.960066 5.427408 6.002130 6.790046 18 Ag 4.980044 7.003281 7.713693 7.726128 9.008519 19 Ag 4.986614 7.022611 7.262995 8.191239 8.617499 20 Ag 4.988527 7.034250 7.759530 7.748621 9.058621 21 Ag 4.986613 7.023465 8.191556 7.264843 9.441138 6 7 8 9 10 6 C 0.000000 7 C 1.407812 0.000000 8 H 3.850915 3.417561 0.000000 9 H 2.176009 3.417560 4.163172 0.000000 10 H 3.420494 2.179201 2.508126 4.935166 0.000000 11 H 1.085469 2.179200 4.935167 2.508125 4.339280 12 H 2.171965 1.086493 4.330133 4.330128 2.524377 13 Ag 8.895495 9.527783 7.127325 7.128728 9.572443 14 Ag 6.784754 7.619396 5.988097 4.888935 8.126295 15 Ag 6.773811 7.602059 5.963631 4.888780 8.101219 16 Ag 7.263505 7.601167 4.871961 5.976307 7.300282 17 Ag 7.273900 7.618806 4.902527 5.976508 7.328603 18 Ag 9.019549 9.606441 7.382806 7.405898 9.651251 19 Ag 9.440453 9.632213 6.496044 8.228873 8.972564 20 Ag 9.048943 9.648729 7.434828 7.414571 9.709210 21 Ag 8.619550 9.633682 8.228462 6.498498 10.349348 11 12 13 14 15 11 H 0.000000 12 H 2.524370 0.000000 13 Ag 9.573531 10.614273 0.000000 14 Ag 7.319517 8.672463 2.968778 0.000000 15 Ag 7.312425 8.654530 2.969297 2.839665 0.000000 16 Ag 8.110556 8.653581 2.969259 4.015651 2.840002 17 Ag 8.117053 8.671803 2.968942 2.839345 4.016142 18 Ag 9.669672 10.640525 3.107159 5.040670 2.814432 19 Ag 10.349010 10.667855 3.087821 5.031908 5.031766 20 Ag 9.693052 10.685557 3.081950 2.814018 5.028235 21 Ag 8.975197 10.669475 3.087573 2.816381 2.814758 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.839659 0.000000 18 Ag 2.814172 5.040654 0.000000 19 Ag 2.814857 2.816062 4.341982 0.000000 20 Ag 5.028195 2.814191 6.136634 4.328158 0.000000 21 Ag 5.031529 5.032170 4.342196 6.124763 4.327955 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.315740 -0.001197 -0.021045 2 7 0 -4.700484 -0.001023 -0.021355 3 6 0 -5.393277 1.169359 -0.022962 4 6 0 -5.393564 -1.171237 -0.021202 5 6 0 -6.797738 1.211590 -0.024542 6 6 0 -6.798034 -1.213127 -0.022715 7 6 0 -7.513509 -0.000680 -0.024454 8 1 0 -4.802770 2.080574 -0.022945 9 1 0 -4.803284 -2.082597 -0.019807 10 1 0 -7.309338 2.168934 -0.025814 11 1 0 -7.309873 -2.170345 -0.022537 12 1 0 -8.600001 -0.000552 -0.025691 13 47 0 2.014206 0.000573 0.011696 14 47 0 -0.160023 -1.438510 -1.407957 15 47 0 -0.184810 -1.401430 1.431357 16 47 0 -0.185741 1.438320 1.393585 17 47 0 -0.160776 1.400584 -1.445714 18 47 0 1.574864 0.041559 3.087364 19 47 0 1.618605 3.062650 -0.030953 20 47 0 1.649073 -0.040217 -3.048276 21 47 0 1.620668 -3.061572 0.050401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0867095 0.0629761 0.0623642 Leave Link 202 at Thu Jul 17 10:24:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.5124069105 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 Thu Jul 17 10:24:18 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= 42538 LenC2= 6801 LenP2D= 27864. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:24:43 2008, MaxMem= 1009254400 cpu: 56.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:24:54 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:25:05 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29900467932 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29900467932 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 3.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=7.55D-04 OVMax= 8.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 E= -1706.29901233173 Delta-E= -0.000007652407 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29901233173 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02 0.997D+00 Coeff: 0.327D-02 0.997D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=2.46D-04 DE=-7.65D-06 OVMax= 2.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 1.05D+00 E= -1706.29901215852 Delta-E= 0.000000173212 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29901233173 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 7.42D-05 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.655D+00 0.382D+00 Coeff: -0.364D-01 0.655D+00 0.382D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=1.82D-04 DE= 1.73D-07 OVMax= 2.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.07D+00 5.36D-01 E= -1706.29901253823 Delta-E= -0.000000379711 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29901253823 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.271D+00 0.211D+00 0.536D+00 Coeff: -0.180D-01 0.271D+00 0.211D+00 0.536D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=2.89D-05 DE=-3.80D-07 OVMax= 8.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.07D+00 5.83D-01 6.97D-01 E= -1706.29901255297 Delta-E= -0.000000014737 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29901255297 IErMin= 5 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.309D-01 0.478D-01 0.323D+00 0.602D+00 Coeff: -0.369D-02 0.309D-01 0.478D-01 0.323D+00 0.602D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=1.55D-05 DE=-1.47D-08 OVMax= 3.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.07D+00 5.67D-01 7.66D-01 6.69D-01 E= -1706.29901255985 Delta-E= -0.000000006881 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29901255985 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03-0.113D-01 0.648D-02 0.147D+00 0.383D+00 0.474D+00 Coeff: -0.306D-03-0.113D-01 0.648D-02 0.147D+00 0.383D+00 0.474D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=6.22D-06 DE=-6.88D-09 OVMax= 1.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.07D+00 5.76D-01 7.84D-01 7.51D-01 CP: 6.03D-01 E= -1706.29901255751 Delta-E= 0.000000002338 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29901255985 IErMin= 7 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.111D-01-0.204D-02 0.470D-01 0.142D+00 0.278D+00 Coeff-Com: 0.546D+00 Coeff: 0.296D-03-0.111D-01-0.204D-02 0.470D-01 0.142D+00 0.278D+00 Coeff: 0.546D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=2.43D-06 DE= 2.34D-09 OVMax= 4.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.07D+00 5.79D-01 7.88D-01 7.51D-01 CP: 6.91D-01 7.04D-01 E= -1706.29901255766 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29901255985 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.579D-02-0.241D-02 0.923D-02 0.389D-01 0.117D+00 Coeff-Com: 0.343D+00 0.499D+00 Coeff: 0.254D-03-0.579D-02-0.241D-02 0.923D-02 0.389D-01 0.117D+00 Coeff: 0.343D+00 0.499D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.09D-06 DE=-1.54D-10 OVMax= 2.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.07D+00 5.79D-01 7.93D-01 7.50D-01 CP: 6.83D-01 8.06D-01 8.66D-01 E= -1706.29901255671 Delta-E= 0.000000000950 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1706.29901255985 IErMin= 9 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 5.23D-13 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-04-0.109D-02-0.702D-03-0.201D-02-0.359D-02 0.117D-01 Coeff-Com: 0.915D-01 0.257D+00 0.647D+00 Coeff: 0.690D-04-0.109D-02-0.702D-03-0.201D-02-0.359D-02 0.117D-01 Coeff: 0.915D-01 0.257D+00 0.647D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.71D-07 DE= 9.50D-10 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.79D-09 CP: 1.00D+00 1.07D+00 5.79D-01 7.91D-01 7.54D-01 CP: 6.94D-01 8.16D-01 9.29D-01 8.12D-01 E= -1706.29901256087 Delta-E= -0.000000004161 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29901256087 IErMin=10 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 5.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-05 0.252D-03-0.753D-04-0.283D-02-0.840D-02-0.117D-01 Coeff-Com: -0.145D-02 0.706D-01 0.451D+00 0.502D+00 Coeff: 0.630D-05 0.252D-03-0.753D-04-0.283D-02-0.840D-02-0.117D-01 Coeff: -0.145D-02 0.706D-01 0.451D+00 0.502D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=1.81D-07 DE=-4.16D-09 OVMax= 6.47D-07 SCF Done: E(RB+HF-LYP) = -1706.29901256 A.U. after 10 cycles Convg = 0.5161D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865159972011D+02 PE=-1.022861620464D+04 EE= 4.476288787971D+03 Leave Link 502 at Thu Jul 17 10:31:47 2008, MaxMem= 1009254400 cpu: 1557.0 (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= 42538 LenC2= 6801 LenP2D= 27864. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 10:32:22 2008, MaxMem= 1009254400 cpu: 98.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 10:32:33 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 10:35:11 2008, MaxMem= 1009254400 cpu: 588.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.50564589D+00-4.89414927D-04-1.80933650D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000040 0.000159791 0.000261330 2 7 -0.000000478 0.000029167 0.000305187 3 6 -0.000159223 -0.000001629 -0.000210261 4 6 0.000158306 -0.000001091 -0.000210516 5 6 -0.000023254 -0.000002624 0.000094596 6 6 0.000024602 -0.000002540 0.000096429 7 6 -0.000001365 0.000000115 -0.000102812 8 1 0.000026685 0.000002008 -0.000001118 9 1 -0.000026647 0.000002034 -0.000001129 10 1 0.000010579 -0.000000623 -0.000000115 11 1 -0.000010774 -0.000000618 -0.000000507 12 1 0.000000339 -0.000001226 0.000023636 13 47 0.000001061 -0.000126068 -0.000410889 14 47 -0.000052592 -0.000030063 0.000037947 15 47 -0.000086411 -0.000122193 -0.000160695 16 47 0.000089291 -0.000124825 -0.000161364 17 47 0.000048974 -0.000029494 0.000040029 18 47 -0.000004060 0.000318214 0.000108537 19 47 -0.000124690 -0.000004050 0.000133471 20 47 0.000001891 -0.000060663 0.000021999 21 47 0.000127805 -0.000003622 0.000136244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410889 RMS 0.000115263 Leave Link 716 at Thu Jul 17 10:35:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185379 RMS 0.000040094 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= 1.41D+00 RLast= 1.89D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00568 0.00926 0.01303 0.01999 Eigenvalues --- 0.02000 0.02003 0.02006 0.02065 0.02133 Eigenvalues --- 0.02160 0.02277 0.02658 0.02665 0.02963 Eigenvalues --- 0.04101 0.04486 0.05075 0.05519 0.05610 Eigenvalues --- 0.05821 0.05920 0.06028 0.06206 0.06252 Eigenvalues --- 0.06316 0.07330 0.07378 0.07992 0.08205 Eigenvalues --- 0.08515 0.09104 0.09396 0.10010 0.11072 Eigenvalues --- 0.11219 0.12190 0.16000 0.16000 0.16000 Eigenvalues --- 0.16066 0.16258 0.22000 0.22051 0.23737 Eigenvalues --- 0.25000 0.35038 0.35065 0.35201 0.35206 Eigenvalues --- 0.36133 0.40791 0.42343 0.44570 0.45504 Eigenvalues --- 0.53630 0.604271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.03602666D-06. Quartic linear search produced a step of 0.78406. Iteration 1 RMS(Cart)= 0.00150733 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50651 -0.00001 -0.00269 0.00045 -0.00224 4.50427 R2 5.55352 0.00001 -0.00388 0.00011 -0.00377 5.54975 R3 5.54530 0.00014 0.00184 0.00247 0.00430 5.54961 R4 5.54508 0.00014 0.00185 0.00249 0.00434 5.54941 R5 5.55417 0.00001 -0.00393 0.00009 -0.00384 5.55033 R6 2.57014 -0.00019 -0.00028 -0.00023 -0.00051 2.56963 R7 2.57014 -0.00018 -0.00028 -0.00023 -0.00051 2.56963 R8 2.65525 0.00006 0.00013 0.00008 0.00022 2.65547 R9 2.05191 0.00002 0.00002 0.00003 0.00006 2.05196 R10 2.65525 0.00006 0.00013 0.00009 0.00022 2.65547 R11 2.05191 0.00002 0.00002 0.00003 0.00006 2.05196 R12 2.66037 -0.00004 -0.00007 -0.00003 -0.00010 2.66027 R13 2.05124 0.00001 0.00000 0.00001 0.00001 2.05125 R14 2.66038 -0.00004 -0.00007 -0.00003 -0.00010 2.66027 R15 2.05124 0.00001 0.00000 0.00001 0.00001 2.05125 R16 2.05317 0.00002 0.00005 0.00004 0.00009 2.05326 R17 5.61018 0.00011 0.00298 0.00139 0.00437 5.61455 R18 5.61116 0.00008 0.00184 0.00102 0.00287 5.61402 R19 5.61109 0.00008 0.00185 0.00103 0.00288 5.61397 R20 5.61049 0.00011 0.00301 0.00138 0.00439 5.61488 R21 5.87168 -0.00017 -0.00435 -0.00263 -0.00698 5.86470 R22 5.83514 -0.00003 -0.00091 0.00002 -0.00090 5.83424 R23 5.82404 -0.00004 -0.00183 -0.00037 -0.00219 5.82185 R24 5.83467 -0.00003 -0.00094 0.00000 -0.00094 5.83373 R25 5.36619 -0.00001 -0.00212 0.00005 -0.00207 5.36412 R26 5.36558 -0.00003 0.00007 0.00020 0.00027 5.36586 R27 5.31772 -0.00001 0.00017 -0.00012 0.00005 5.31778 R28 5.32219 -0.00007 -0.00132 -0.00079 -0.00212 5.32007 R29 5.36683 0.00000 -0.00250 0.00044 -0.00207 5.36476 R30 5.31851 -0.00010 0.00154 -0.00173 -0.00019 5.31831 R31 5.31912 -0.00009 0.00270 -0.00168 0.00102 5.32015 R32 5.36618 -0.00001 -0.00211 0.00006 -0.00205 5.36413 R33 5.31801 -0.00010 0.00157 -0.00174 -0.00017 5.31784 R34 5.31931 -0.00009 0.00273 -0.00163 0.00110 5.32041 R35 5.32159 -0.00007 -0.00135 -0.00077 -0.00212 5.31946 R36 5.31805 -0.00001 0.00020 -0.00013 0.00007 5.31812 A1 2.39427 0.00001 -0.00019 0.00005 -0.00014 2.39414 A2 2.38369 0.00002 0.00039 0.00031 0.00070 2.38438 A3 2.38316 0.00002 0.00042 0.00031 0.00073 2.38390 A4 2.39366 0.00001 -0.00016 0.00006 -0.00010 2.39357 A5 1.50573 -0.00003 -0.00023 -0.00037 -0.00060 1.50513 A6 1.50581 -0.00003 -0.00023 -0.00037 -0.00060 1.50521 A7 2.10534 -0.00005 -0.00015 -0.00012 -0.00028 2.10506 A8 2.10544 -0.00005 -0.00016 -0.00012 -0.00028 2.10516 A9 2.07241 0.00009 0.00031 0.00025 0.00055 2.07296 A10 2.13533 -0.00002 -0.00014 -0.00010 -0.00023 2.13509 A11 2.03212 0.00002 0.00014 0.00014 0.00028 2.03241 A12 2.11573 0.00000 0.00000 -0.00005 -0.00005 2.11569 A13 2.13533 -0.00002 -0.00014 -0.00010 -0.00023 2.13509 A14 2.03213 0.00002 0.00014 0.00014 0.00028 2.03241 A15 2.11573 0.00000 0.00000 -0.00005 -0.00005 2.11568 A16 2.07409 -0.00003 -0.00007 -0.00007 -0.00014 2.07395 A17 2.09164 0.00001 -0.00004 0.00002 -0.00002 2.09162 A18 2.11745 0.00002 0.00011 0.00004 0.00016 2.11761 A19 2.07409 -0.00003 -0.00007 -0.00007 -0.00014 2.07395 A20 2.09165 0.00001 -0.00004 0.00002 -0.00002 2.09162 A21 2.11745 0.00002 0.00012 0.00005 0.00016 2.11761 A22 2.07512 0.00001 0.00011 0.00008 0.00020 2.07531 A23 2.10404 0.00000 -0.00006 -0.00004 -0.00010 2.10393 A24 2.10403 0.00000 -0.00005 -0.00004 -0.00009 2.10394 A25 1.48534 -0.00004 -0.00136 -0.00033 -0.00168 1.48366 A26 1.95648 -0.00003 -0.00029 -0.00041 -0.00070 1.95578 A27 1.96088 -0.00005 -0.00097 -0.00052 -0.00149 1.95939 A28 1.48551 -0.00004 -0.00137 -0.00033 -0.00170 1.48381 A29 1.96054 -0.00004 -0.00044 -0.00054 -0.00098 1.95956 A30 1.96137 -0.00003 -0.00097 -0.00033 -0.00130 1.96006 A31 1.96136 -0.00003 -0.00097 -0.00033 -0.00130 1.96006 A32 1.96054 -0.00004 -0.00044 -0.00054 -0.00099 1.95955 A33 1.95639 -0.00003 -0.00029 -0.00041 -0.00070 1.95569 A34 1.96108 -0.00005 -0.00096 -0.00053 -0.00148 1.95959 A35 1.55327 0.00000 0.00064 -0.00018 0.00046 1.55373 A36 2.88097 -0.00005 -0.00033 -0.00058 -0.00092 2.88005 A37 1.55345 0.00000 0.00061 -0.00019 0.00042 1.55387 A38 1.55503 -0.00001 -0.00077 -0.00003 -0.00080 1.55423 A39 2.88531 -0.00007 -0.00070 -0.00102 -0.00173 2.88359 A40 1.55502 -0.00001 -0.00075 -0.00002 -0.00077 1.55425 A41 1.64533 0.00004 0.00124 0.00054 0.00178 1.64711 A42 2.09862 0.00000 -0.00048 -0.00010 -0.00058 2.09804 A43 2.09586 0.00002 0.00203 0.00018 0.00221 2.09808 A44 1.57103 0.00000 -0.00024 0.00002 -0.00023 1.57081 A45 2.19193 -0.00002 -0.00056 -0.00019 -0.00075 2.19119 A46 2.19358 0.00000 -0.00010 -0.00001 -0.00011 2.19347 A47 1.75354 -0.00001 -0.00122 0.00011 -0.00112 1.75242 A48 1.64672 0.00002 0.00036 0.00016 0.00052 1.64724 A49 2.09510 0.00001 0.00121 0.00004 0.00125 2.09635 A50 2.09948 -0.00002 -0.00109 -0.00030 -0.00139 2.09810 A51 1.57056 0.00000 0.00025 -0.00002 0.00023 1.57079 A52 2.20131 -0.00002 -0.00066 -0.00036 -0.00102 2.20029 A53 2.19374 0.00000 -0.00035 0.00009 -0.00026 2.19349 A54 1.76199 0.00000 -0.00131 0.00000 -0.00131 1.76068 A55 1.64678 0.00002 0.00036 0.00015 0.00051 1.64729 A56 2.09532 0.00001 0.00120 0.00004 0.00124 2.09656 A57 2.09950 -0.00002 -0.00111 -0.00031 -0.00142 2.09808 A58 1.57080 0.00000 0.00023 -0.00003 0.00021 1.57101 A59 2.19386 0.00000 -0.00035 0.00008 -0.00027 2.19359 A60 2.20149 -0.00002 -0.00066 -0.00037 -0.00103 2.20046 A61 1.76194 0.00000 -0.00129 0.00001 -0.00128 1.76066 A62 1.64514 0.00004 0.00124 0.00055 0.00179 1.64693 A63 2.09584 0.00002 0.00204 0.00019 0.00224 2.09808 A64 2.09830 0.00000 -0.00047 -0.00009 -0.00056 2.09774 A65 1.57079 0.00000 -0.00024 0.00003 -0.00021 1.57058 A66 2.19359 0.00000 -0.00010 0.00000 -0.00010 2.19349 A67 2.19179 -0.00002 -0.00056 -0.00019 -0.00075 2.19104 A68 1.75371 -0.00001 -0.00124 0.00010 -0.00114 1.75257 D1 -2.37259 -0.00001 -0.00074 -0.00014 -0.00088 -2.37347 D2 0.76792 0.00000 -0.00049 0.00001 -0.00048 0.76744 D3 2.33924 -0.00001 -0.00054 -0.00008 -0.00062 2.33862 D4 -0.80344 0.00000 -0.00029 0.00007 -0.00021 -0.80365 D5 0.77782 0.00000 0.00020 -0.00001 0.00019 0.77801 D6 -2.36486 0.00001 0.00045 0.00015 0.00059 -2.36426 D7 -0.79224 0.00000 0.00032 0.00002 0.00035 -0.79189 D8 2.34826 0.00001 0.00057 0.00018 0.00076 2.34902 D9 -3.13426 0.00000 -0.00030 -0.00015 -0.00045 -3.13471 D10 2.05502 0.00000 -0.00025 -0.00023 -0.00048 2.05454 D11 -2.03762 0.00000 -0.00048 0.00004 -0.00044 -2.03805 D12 0.00125 -0.00001 -0.00094 -0.00024 -0.00119 0.00007 D13 -1.09265 -0.00001 -0.00089 -0.00032 -0.00121 -1.09386 D14 1.09790 0.00000 -0.00112 -0.00005 -0.00117 1.09673 D15 -3.13354 0.00000 -0.00035 -0.00016 -0.00052 -3.13406 D16 -2.02614 -0.00003 -0.00195 -0.00068 -0.00263 -2.02877 D17 2.05267 -0.00001 0.00004 -0.00039 -0.00035 2.05232 D18 0.00116 -0.00001 -0.00094 -0.00024 -0.00118 -0.00002 D19 1.10857 -0.00004 -0.00254 -0.00075 -0.00329 1.10527 D20 -1.09581 -0.00002 -0.00055 -0.00046 -0.00101 -1.09682 D21 3.13433 0.00000 0.00030 0.00015 0.00046 3.13479 D22 2.02687 0.00003 0.00191 0.00066 0.00258 2.02945 D23 -2.05174 0.00001 -0.00009 0.00037 0.00029 -2.05146 D24 -0.00125 0.00001 0.00094 0.00024 0.00119 -0.00007 D25 -1.10872 0.00004 0.00255 0.00075 0.00331 -1.10541 D26 1.09585 0.00002 0.00055 0.00046 0.00102 1.09687 D27 3.13347 0.00000 0.00035 0.00016 0.00052 3.13399 D28 2.03679 0.00000 0.00052 -0.00003 0.00049 2.03728 D29 -2.05594 0.00001 0.00029 0.00024 0.00054 -2.05540 D30 -0.00116 0.00001 0.00094 0.00024 0.00118 0.00002 D31 -1.09785 0.00000 0.00111 0.00004 0.00116 -1.09669 D32 1.09261 0.00001 0.00088 0.00032 0.00120 1.09381 D33 3.14046 0.00000 0.00027 0.00015 0.00042 3.14088 D34 -0.00115 0.00000 0.00026 0.00014 0.00040 -0.00075 D35 -0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00005 D36 3.14151 0.00000 0.00002 -0.00001 0.00000 3.14151 D37 -3.14046 0.00000 -0.00027 -0.00014 -0.00041 -3.14087 D38 0.00116 0.00000 -0.00026 -0.00015 -0.00041 0.00075 D39 0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00005 D40 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D41 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D42 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D43 -3.14157 0.00000 0.00000 0.00002 0.00001 -3.14155 D44 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D45 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D46 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D47 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D48 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D49 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D50 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D51 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D52 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D53 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D54 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D55 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D56 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D57 -0.00124 0.00001 0.00093 0.00024 0.00117 -0.00007 D58 0.85642 -0.00001 0.00092 0.00003 0.00095 0.85738 D59 -0.86138 0.00004 0.00076 0.00068 0.00144 -0.85994 D60 -0.00115 0.00001 0.00094 0.00024 0.00117 0.00002 D61 0.85984 -0.00002 -0.00021 -0.00004 -0.00025 0.85959 D62 -0.86222 0.00003 0.00137 0.00041 0.00178 -0.86043 D63 0.00124 -0.00001 -0.00094 -0.00024 -0.00118 0.00007 D64 0.86217 -0.00003 -0.00137 -0.00041 -0.00178 0.86039 D65 -0.85987 0.00002 0.00019 0.00003 0.00022 -0.85965 D66 0.00115 -0.00001 -0.00093 -0.00024 -0.00117 -0.00002 D67 -0.85676 0.00001 -0.00091 -0.00003 -0.00094 -0.85770 D68 0.86130 -0.00004 -0.00078 -0.00069 -0.00146 0.85984 D69 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00005 D70 -0.89568 0.00000 -0.00124 0.00013 -0.00111 -0.89679 D71 0.90195 0.00001 0.00010 0.00007 0.00017 0.90212 D72 0.00620 0.00002 -0.00113 0.00020 -0.00092 0.00528 D73 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D74 0.90039 -0.00001 0.00116 -0.00035 0.00081 0.90120 D75 -0.90060 0.00001 -0.00112 0.00037 -0.00075 -0.90135 D76 -0.00015 0.00000 0.00003 0.00002 0.00005 -0.00010 D77 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D78 -0.90137 0.00001 0.00007 0.00008 0.00015 -0.90122 D79 0.90128 -0.00001 -0.00003 -0.00006 -0.00009 0.90119 D80 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00002 D81 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00005 D82 -0.90154 -0.00001 -0.00012 -0.00009 -0.00021 -0.90175 D83 0.89616 -0.00001 0.00120 -0.00014 0.00106 0.89721 D84 -0.00545 -0.00002 0.00108 -0.00022 0.00086 -0.00459 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011172 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-3.766081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 10:35:33 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000582 0.025267 -0.151193 2 7 0 -0.000350 -0.000243 2.232230 3 6 0 1.170008 -0.007793 2.924493 4 6 0 -1.170507 -0.006718 2.924846 5 6 0 1.212337 -0.021982 4.328996 6 6 0 -1.212427 -0.020864 4.329362 7 6 0 0.000060 -0.028620 5.044619 8 1 0 2.081237 -0.002312 2.333979 9 1 0 -2.081910 -0.000400 2.334609 10 1 0 2.169732 -0.027607 4.840487 11 1 0 -2.169672 -0.025611 4.841141 12 1 0 0.000220 -0.039562 6.131103 13 47 0 0.000888 0.041492 -4.485053 14 47 0 -1.436444 1.435461 -2.289990 15 47 0 -1.402078 -1.402879 -2.300742 16 47 0 1.436620 -1.368486 -2.299600 17 47 0 1.402836 1.469866 -2.288986 18 47 0 0.038229 -3.035717 -4.083944 19 47 0 3.062206 0.077438 -4.086626 20 47 0 -0.036255 3.095280 -4.079774 21 47 0 -3.060462 0.003253 -4.089169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.383559 0.000000 3 C 3.291081 1.359788 0.000000 4 C 3.291164 1.359789 2.340515 0.000000 5 C 4.641712 2.422294 1.405212 2.765830 0.000000 6 C 4.641774 2.422296 2.765831 1.405212 2.424764 7 C 5.196091 2.812532 2.421600 2.421599 1.407756 8 H 3.242038 2.084073 1.085852 3.304994 2.176112 9 H 3.242190 2.084076 3.304994 1.085852 3.850988 10 H 5.443337 3.393082 2.161220 3.850624 1.085476 11 H 5.443430 3.393084 3.850626 2.161220 3.420569 12 H 6.282630 3.899071 3.413468 3.413468 2.171896 13 Ag 4.333891 6.717413 7.501376 7.502072 8.897139 14 Ag 2.936801 4.957226 6.005615 5.417114 7.276754 15 Ag 2.936725 4.947733 5.988737 5.413840 7.259164 16 Ag 2.936622 4.947166 5.404971 5.995528 6.767692 17 Ag 2.937109 4.956970 5.423842 5.998870 6.786721 18 Ag 4.983740 7.007827 7.717994 7.730395 9.013250 19 Ag 4.987086 7.022338 7.262470 8.190463 8.617110 20 Ag 4.985981 7.030288 7.755249 7.744264 9.054485 21 Ag 4.987084 7.023132 8.190754 7.264188 9.440495 6 7 8 9 10 6 C 0.000000 7 C 1.407756 0.000000 8 H 3.850989 3.417537 0.000000 9 H 2.176110 3.417535 4.163147 0.000000 10 H 3.420569 2.179254 2.508197 4.935242 0.000000 11 H 1.085476 2.179254 4.935244 2.508195 4.339404 12 H 2.171896 1.086539 4.330147 4.330146 2.524404 13 Ag 8.897748 9.529930 7.129444 7.130749 9.574672 14 Ag 6.781363 7.616008 5.985179 4.885206 8.123347 15 Ag 6.775264 7.603217 5.964538 4.890358 8.102243 16 Ag 7.264755 7.602401 4.873604 5.977257 7.301797 17 Ag 7.270791 7.615446 4.898913 5.973505 7.325295 18 Ag 9.024255 9.611178 7.386824 7.409855 9.655956 19 Ag 9.439862 9.631596 6.495601 8.228016 8.972229 20 Ag 9.044739 9.644409 7.430685 7.410280 9.705146 21 Ag 8.619018 9.632958 8.227632 6.497884 10.348653 11 12 13 14 15 11 H 0.000000 12 H 2.524406 0.000000 13 Ag 9.575684 10.616465 0.000000 14 Ag 7.316105 8.669170 2.971089 0.000000 15 Ag 7.313861 8.655697 2.970813 2.838568 0.000000 16 Ag 8.111648 8.654827 2.970786 4.014562 2.838907 17 Ag 8.114061 8.668542 2.971266 2.839488 4.015015 18 Ag 9.674332 10.645449 3.103465 5.038289 2.814330 19 Ag 10.348343 10.667307 3.087346 5.030903 5.030960 20 Ag 9.688867 10.681319 3.080788 2.814046 5.026317 21 Ag 8.974674 10.668812 3.087077 2.815261 2.815300 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.838573 0.000000 18 Ag 2.814079 5.038284 0.000000 19 Ag 2.815438 2.814938 4.340067 0.000000 20 Ag 5.026290 2.814227 6.131451 4.325261 0.000000 21 Ag 5.030703 5.031166 4.340189 6.123118 4.325107 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.317232 -0.001085 -0.018247 2 7 0 -4.700791 -0.000899 -0.016480 3 6 0 -5.393118 1.169445 -0.016649 4 6 0 -5.393413 -1.171070 -0.016080 5 6 0 -6.797693 1.211746 -0.016482 6 6 0 -6.797999 -1.213019 -0.015896 7 6 0 -7.513323 -0.000546 -0.016119 8 1 0 -4.802597 2.080686 -0.016890 9 1 0 -4.803124 -2.082461 -0.015877 10 1 0 -7.309234 2.169130 -0.016626 11 1 0 -7.309781 -2.170274 -0.015573 12 1 0 -8.599862 -0.000408 -0.016000 13 47 0 2.016574 0.000491 0.008699 14 47 0 -0.164465 -1.437881 -1.406054 15 47 0 -0.181987 -1.401517 1.432227 16 47 0 -0.182844 1.437157 1.395825 17 47 0 -0.165183 1.401374 -1.442467 18 47 0 1.584832 0.039987 3.081732 19 47 0 1.618464 3.061773 -0.033370 20 47 0 1.641736 -0.038812 -3.048948 21 47 0 1.620391 -3.060841 0.045148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0867893 0.0629884 0.0623561 Leave Link 202 at Thu Jul 17 10:35:44 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.8387040126 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 Thu Jul 17 10:35:55 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= 42538 LenC2= 6801 LenP2D= 27863. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:36:21 2008, MaxMem= 1009254400 cpu: 62.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:36:32 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:36:44 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29900960980 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29900960980 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 3.09D-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= 0.058 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=6.23D-04 OVMax= 8.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 E= -1706.29901729874 Delta-E= -0.000007688948 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29901729874 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02 0.998D+00 Coeff: 0.205D-02 0.998D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=2.53D-04 DE=-7.69D-06 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 1.05D+00 E= -1706.29901711333 Delta-E= 0.000000185410 Rises=F Damp=F DIIS: error= 7.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29901729874 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 7.95D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.663D+00 0.375D+00 Coeff: -0.374D-01 0.663D+00 0.375D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=1.97D-04 DE= 1.85D-07 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.07D+00 5.73D-01 E= -1706.29901751526 Delta-E= -0.000000401925 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29901751526 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.225D+00 0.180D+00 0.610D+00 Coeff: -0.156D-01 0.225D+00 0.180D+00 0.610D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=2.50D-05 DE=-4.02D-07 OVMax= 7.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.07D-07 CP: 1.00D+00 1.07D+00 5.79D-01 7.43D-01 E= -1706.29901752562 Delta-E= -0.000000010359 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29901752562 IErMin= 5 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.300D-01 0.482D-01 0.374D+00 0.552D+00 Coeff: -0.364D-02 0.300D-01 0.482D-01 0.374D+00 0.552D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=1.14D-05 DE=-1.04D-08 OVMax= 3.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.07D+00 5.80D-01 8.07D-01 6.43D-01 E= -1706.29901753311 Delta-E= -0.000000007496 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29901753311 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03-0.101D-01 0.104D-01 0.184D+00 0.360D+00 0.457D+00 Coeff: -0.436D-03-0.101D-01 0.104D-01 0.184D+00 0.360D+00 0.457D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=7.90D-06 DE=-7.50D-09 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.08D+00 5.86D-01 8.25D-01 7.37D-01 CP: 6.18D-01 E= -1706.29901753199 Delta-E= 0.000000001128 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29901753311 IErMin= 7 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.115D-01-0.171D-02 0.527D-01 0.126D+00 0.268D+00 Coeff-Com: 0.566D+00 Coeff: 0.351D-03-0.115D-01-0.171D-02 0.527D-01 0.126D+00 0.268D+00 Coeff: 0.566D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=1.98D-06 DE= 1.13D-09 OVMax= 4.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.07D+00 5.91D-01 8.32D-01 7.22D-01 CP: 7.08D-01 7.41D-01 E= -1706.29901753115 Delta-E= 0.000000000832 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29901753311 IErMin= 8 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.534D-02-0.200D-02 0.102D-01 0.319D-01 0.973D-01 Coeff-Com: 0.320D+00 0.548D+00 Coeff: 0.239D-03-0.534D-02-0.200D-02 0.102D-01 0.319D-01 0.973D-01 Coeff: 0.320D+00 0.548D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.21D-06 DE= 8.32D-10 OVMax= 2.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.07D+00 5.90D-01 8.37D-01 7.26D-01 CP: 7.07D-01 8.36D-01 8.70D-01 E= -1706.29901753012 Delta-E= 0.000000001030 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1706.29901753311 IErMin= 9 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.102D-02-0.711D-03-0.211D-02-0.356D-02 0.825D-02 Coeff-Com: 0.845D-01 0.334D+00 0.581D+00 Coeff: 0.671D-04-0.102D-02-0.711D-03-0.211D-02-0.356D-02 0.825D-02 Coeff: 0.845D-01 0.334D+00 0.581D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=3.39D-07 DE= 1.03D-09 OVMax= 1.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.33D-09 CP: 1.00D+00 1.07D+00 5.91D-01 8.36D-01 7.31D-01 CP: 7.13D-01 8.44D-01 9.61D-01 7.65D-01 E= -1706.29901753469 Delta-E= -0.000000004561 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29901753469 IErMin=10 ErrMin= 3.01D-08 ErrMax= 3.01D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 7.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-05 0.308D-03-0.793D-04-0.314D-02-0.806D-02-0.121D-01 Coeff-Com: -0.105D-01 0.103D+00 0.377D+00 0.554D+00 Coeff: 0.310D-05 0.308D-03-0.793D-04-0.314D-02-0.806D-02-0.121D-01 Coeff: -0.105D-01 0.103D+00 0.377D+00 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=1.58D-07 DE=-4.56D-09 OVMax= 6.03D-07 SCF Done: E(RB+HF-LYP) = -1706.29901753 A.U. after 10 cycles Convg = 0.5020D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865167004629D+02 PE=-1.022926758165D+04 EE= 4.476613159636D+03 Leave Link 502 at Thu Jul 17 10:43:26 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= 42538 LenC2= 6801 LenP2D= 27863. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 10:44:01 2008, MaxMem= 1009254400 cpu: 97.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 10:44:12 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 10:46:51 2008, MaxMem= 1009254400 cpu: 590.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.50883744D+00-3.93304137D-04-1.11384229D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001018 0.000056039 0.000180212 2 7 -0.000001699 0.000025792 0.000018985 3 6 0.000011311 -0.000003530 0.000029000 4 6 -0.000010431 -0.000001922 0.000028673 5 6 0.000013042 -0.000001765 -0.000032453 6 6 -0.000013364 -0.000002262 -0.000032537 7 6 0.000000236 0.000000031 0.000025393 8 1 0.000001107 0.000002068 0.000003118 9 1 -0.000001254 0.000001936 0.000003143 10 1 -0.000001863 -0.000000216 0.000005747 11 1 0.000001919 -0.000000244 0.000005752 12 1 -0.000000042 -0.000000374 -0.000004143 13 47 0.000001400 -0.000087414 -0.000289970 14 47 -0.000028083 0.000038438 -0.000005138 15 47 -0.000120603 -0.000105621 -0.000146871 16 47 0.000123503 -0.000105769 -0.000148194 17 47 0.000022303 0.000038163 -0.000003505 18 47 -0.000003718 0.000277530 0.000098218 19 47 -0.000082942 -0.000041352 0.000124118 20 47 0.000001761 -0.000048924 0.000014014 21 47 0.000086400 -0.000040604 0.000126439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289970 RMS 0.000076825 Leave Link 716 at Thu Jul 17 10:47:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142228 RMS 0.000026970 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 3 4 5 6 7 8 9 10 11 Trust test= 1.32D+00 RLast= 1.85D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00590 0.00771 0.01303 0.01999 Eigenvalues --- 0.02000 0.02003 0.02006 0.02065 0.02133 Eigenvalues --- 0.02160 0.02278 0.02658 0.02668 0.02886 Eigenvalues --- 0.04102 0.04135 0.04487 0.05240 0.05519 Eigenvalues --- 0.05667 0.05915 0.06022 0.06029 0.06251 Eigenvalues --- 0.06316 0.06746 0.07330 0.07382 0.08186 Eigenvalues --- 0.08514 0.09176 0.09396 0.10026 0.11074 Eigenvalues --- 0.11183 0.12195 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16311 0.22000 0.22079 0.24316 Eigenvalues --- 0.25000 0.35038 0.35069 0.35201 0.35219 Eigenvalues --- 0.36164 0.40791 0.42367 0.44570 0.45817 Eigenvalues --- 0.53630 0.632181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12577199D-06. Quartic linear search produced a step of 0.87472. Iteration 1 RMS(Cart)= 0.00143569 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50427 0.00005 -0.00196 0.00131 -0.00065 4.50362 R2 5.54975 0.00004 -0.00329 0.00116 -0.00213 5.54762 R3 5.54961 0.00010 0.00376 0.00176 0.00553 5.55513 R4 5.54941 0.00010 0.00379 0.00178 0.00557 5.55499 R5 5.55033 0.00004 -0.00336 0.00115 -0.00221 5.54812 R6 2.56963 0.00002 -0.00045 0.00001 -0.00044 2.56919 R7 2.56963 0.00002 -0.00045 0.00001 -0.00043 2.56919 R8 2.65547 -0.00002 0.00019 -0.00002 0.00017 2.65563 R9 2.05196 0.00000 0.00005 0.00001 0.00006 2.05202 R10 2.65547 -0.00002 0.00019 -0.00002 0.00017 2.65564 R11 2.05196 0.00000 0.00005 0.00001 0.00006 2.05202 R12 2.66027 0.00001 -0.00009 0.00002 -0.00007 2.66021 R13 2.05125 0.00000 0.00001 0.00001 0.00002 2.05127 R14 2.66027 0.00001 -0.00009 0.00002 -0.00007 2.66020 R15 2.05125 0.00000 0.00001 0.00001 0.00002 2.05127 R16 2.05326 0.00000 0.00008 0.00000 0.00007 2.05333 R17 5.61455 0.00007 0.00382 0.00066 0.00448 5.61903 R18 5.61402 0.00007 0.00251 0.00081 0.00332 5.61734 R19 5.61397 0.00007 0.00252 0.00082 0.00334 5.61731 R20 5.61488 0.00007 0.00384 0.00064 0.00449 5.61936 R21 5.86470 -0.00014 -0.00611 -0.00152 -0.00762 5.85707 R22 5.83424 -0.00001 -0.00078 0.00076 -0.00002 5.83422 R23 5.82185 -0.00003 -0.00192 0.00001 -0.00191 5.81994 R24 5.83373 -0.00001 -0.00082 0.00076 -0.00006 5.83367 R25 5.36412 0.00002 -0.00181 0.00054 -0.00127 5.36285 R26 5.36586 -0.00002 0.00024 0.00009 0.00032 5.36618 R27 5.31778 -0.00001 0.00005 -0.00018 -0.00014 5.31764 R28 5.32007 -0.00004 -0.00185 -0.00034 -0.00219 5.31788 R29 5.36476 0.00002 -0.00181 0.00106 -0.00076 5.36400 R30 5.31831 -0.00009 -0.00017 -0.00188 -0.00204 5.31627 R31 5.32015 -0.00010 0.00090 -0.00221 -0.00131 5.31883 R32 5.36413 0.00002 -0.00179 0.00054 -0.00125 5.36287 R33 5.31784 -0.00009 -0.00015 -0.00189 -0.00204 5.31580 R34 5.32041 -0.00010 0.00096 -0.00218 -0.00122 5.31918 R35 5.31946 -0.00004 -0.00186 -0.00032 -0.00217 5.31729 R36 5.31812 -0.00001 0.00006 -0.00020 -0.00014 5.31798 A1 2.39414 0.00001 -0.00012 0.00009 -0.00003 2.39411 A2 2.38438 0.00001 0.00061 0.00021 0.00081 2.38520 A3 2.38390 0.00001 0.00064 0.00021 0.00085 2.38475 A4 2.39357 0.00001 -0.00008 0.00010 0.00001 2.39358 A5 1.50513 -0.00002 -0.00053 -0.00030 -0.00083 1.50430 A6 1.50521 -0.00002 -0.00053 -0.00030 -0.00083 1.50438 A7 2.10506 0.00000 -0.00024 0.00001 -0.00024 2.10483 A8 2.10516 0.00000 -0.00024 0.00001 -0.00024 2.10492 A9 2.07296 -0.00001 0.00048 -0.00001 0.00047 2.07343 A10 2.13509 0.00000 -0.00020 0.00001 -0.00019 2.13490 A11 2.03241 0.00000 0.00025 0.00001 0.00026 2.03267 A12 2.11569 0.00000 -0.00004 -0.00002 -0.00007 2.11562 A13 2.13509 0.00000 -0.00020 0.00001 -0.00019 2.13490 A14 2.03241 0.00000 0.00025 0.00001 0.00026 2.03267 A15 2.11568 -0.00001 -0.00004 -0.00002 -0.00007 2.11562 A16 2.07395 0.00000 -0.00012 0.00000 -0.00012 2.07383 A17 2.09162 0.00000 -0.00002 0.00003 0.00001 2.09164 A18 2.11761 -0.00001 0.00014 -0.00003 0.00011 2.11772 A19 2.07395 0.00000 -0.00012 0.00000 -0.00012 2.07383 A20 2.09162 0.00000 -0.00002 0.00003 0.00001 2.09163 A21 2.11761 -0.00001 0.00014 -0.00003 0.00011 2.11772 A22 2.07531 0.00000 0.00017 -0.00001 0.00016 2.07548 A23 2.10393 0.00000 -0.00009 0.00000 -0.00009 2.10385 A24 2.10394 0.00000 -0.00008 0.00000 -0.00008 2.10386 A25 1.48366 -0.00002 -0.00147 -0.00005 -0.00152 1.48215 A26 1.95578 -0.00002 -0.00061 -0.00034 -0.00096 1.95482 A27 1.95939 -0.00003 -0.00130 -0.00034 -0.00164 1.95775 A28 1.48381 -0.00002 -0.00149 -0.00005 -0.00154 1.48227 A29 1.95956 -0.00003 -0.00086 -0.00052 -0.00138 1.95817 A30 1.96006 -0.00002 -0.00114 -0.00013 -0.00127 1.95880 A31 1.96006 -0.00002 -0.00114 -0.00012 -0.00126 1.95880 A32 1.95955 -0.00003 -0.00087 -0.00053 -0.00139 1.95816 A33 1.95569 -0.00002 -0.00061 -0.00035 -0.00096 1.95473 A34 1.95959 -0.00003 -0.00130 -0.00034 -0.00164 1.95795 A35 1.55373 -0.00001 0.00040 -0.00037 0.00003 1.55376 A36 2.88005 -0.00003 -0.00080 -0.00051 -0.00131 2.87874 A37 1.55387 -0.00001 0.00037 -0.00037 0.00000 1.55387 A38 1.55423 0.00000 -0.00070 0.00018 -0.00052 1.55371 A39 2.88359 -0.00006 -0.00151 -0.00098 -0.00249 2.88110 A40 1.55425 0.00000 -0.00067 0.00018 -0.00049 1.55376 A41 1.64711 0.00003 0.00156 0.00025 0.00180 1.64891 A42 2.09804 0.00001 -0.00051 0.00005 -0.00046 2.09758 A43 2.09808 -0.00001 0.00194 -0.00037 0.00156 2.09964 A44 1.57081 0.00000 -0.00020 0.00009 -0.00011 1.57069 A45 2.19119 -0.00001 -0.00065 -0.00002 -0.00067 2.19052 A46 2.19347 0.00000 -0.00009 0.00012 0.00003 2.19350 A47 1.75242 0.00001 -0.00098 0.00050 -0.00048 1.75194 A48 1.64724 0.00001 0.00045 0.00010 0.00055 1.64779 A49 2.09635 0.00000 0.00110 -0.00025 0.00084 2.09719 A50 2.09810 -0.00001 -0.00121 0.00003 -0.00119 2.09691 A51 1.57079 0.00000 0.00020 -0.00008 0.00012 1.57090 A52 2.20029 -0.00003 -0.00089 -0.00027 -0.00116 2.19913 A53 2.19349 0.00000 -0.00023 0.00026 0.00004 2.19353 A54 1.76068 0.00000 -0.00114 0.00031 -0.00083 1.75985 A55 1.64729 0.00001 0.00044 0.00010 0.00054 1.64783 A56 2.09656 0.00000 0.00108 -0.00025 0.00083 2.09739 A57 2.09808 -0.00001 -0.00124 0.00002 -0.00122 2.09686 A58 1.57101 0.00000 0.00018 -0.00010 0.00008 1.57110 A59 2.19359 0.00000 -0.00024 0.00026 0.00003 2.19362 A60 2.20046 -0.00003 -0.00090 -0.00027 -0.00117 2.19929 A61 1.76066 0.00000 -0.00112 0.00031 -0.00080 1.75985 A62 1.64693 0.00003 0.00156 0.00025 0.00182 1.64875 A63 2.09808 -0.00001 0.00196 -0.00037 0.00159 2.09968 A64 2.09774 0.00001 -0.00049 0.00006 -0.00043 2.09731 A65 1.57058 0.00000 -0.00018 0.00010 -0.00009 1.57049 A66 2.19349 0.00000 -0.00009 0.00013 0.00004 2.19352 A67 2.19104 -0.00001 -0.00066 -0.00001 -0.00067 2.19037 A68 1.75257 0.00000 -0.00100 0.00049 -0.00051 1.75206 D1 -2.37347 0.00000 -0.00077 0.00004 -0.00073 -2.37420 D2 0.76744 0.00000 -0.00042 0.00013 -0.00028 0.76716 D3 2.33862 0.00000 -0.00054 0.00005 -0.00049 2.33813 D4 -0.80365 0.00000 -0.00019 0.00014 -0.00004 -0.80369 D5 0.77801 0.00000 0.00016 -0.00014 0.00002 0.77803 D6 -2.36426 0.00000 0.00052 -0.00005 0.00047 -2.36380 D7 -0.79189 0.00000 0.00031 -0.00015 0.00016 -0.79173 D8 2.34902 0.00000 0.00066 -0.00005 0.00061 2.34963 D9 -3.13471 0.00000 -0.00040 -0.00011 -0.00051 -3.13522 D10 2.05454 0.00000 -0.00042 -0.00018 -0.00060 2.05394 D11 -2.03805 0.00001 -0.00038 0.00026 -0.00012 -2.03817 D12 0.00007 0.00000 -0.00104 0.00002 -0.00102 -0.00095 D13 -1.09386 0.00000 -0.00106 -0.00005 -0.00111 -1.09497 D14 1.09673 0.00001 -0.00102 0.00039 -0.00063 1.09610 D15 -3.13406 0.00000 -0.00045 -0.00011 -0.00057 -3.13463 D16 -2.02877 -0.00003 -0.00230 -0.00027 -0.00257 -2.03134 D17 2.05232 -0.00001 -0.00031 -0.00052 -0.00083 2.05150 D18 -0.00002 0.00000 -0.00103 0.00002 -0.00101 -0.00103 D19 1.10527 -0.00003 -0.00288 -0.00013 -0.00302 1.10226 D20 -1.09682 -0.00001 -0.00089 -0.00039 -0.00127 -1.09809 D21 3.13479 0.00000 0.00040 0.00011 0.00051 3.13530 D22 2.02945 0.00003 0.00225 0.00026 0.00252 2.03196 D23 -2.05146 0.00001 0.00025 0.00051 0.00076 -2.05070 D24 -0.00007 0.00000 0.00104 -0.00002 0.00102 0.00095 D25 -1.10541 0.00003 0.00289 0.00014 0.00303 -1.10238 D26 1.09687 0.00001 0.00089 0.00039 0.00128 1.09814 D27 3.13399 0.00000 0.00045 0.00012 0.00057 3.13456 D28 2.03728 -0.00001 0.00043 -0.00026 0.00017 2.03745 D29 -2.05540 0.00000 0.00047 0.00019 0.00066 -2.05474 D30 0.00002 0.00000 0.00103 -0.00002 0.00101 0.00103 D31 -1.09669 -0.00001 0.00101 -0.00040 0.00061 -1.09608 D32 1.09381 0.00000 0.00105 0.00006 0.00110 1.09492 D33 3.14088 0.00000 0.00036 0.00010 0.00047 3.14134 D34 -0.00075 0.00000 0.00035 0.00011 0.00047 -0.00028 D35 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00002 D36 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D37 -3.14087 0.00000 -0.00036 -0.00012 -0.00048 -3.14135 D38 0.00075 0.00000 -0.00036 -0.00010 -0.00046 0.00029 D39 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D40 -3.14151 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14158 D43 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D44 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 D45 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D46 -3.14159 0.00000 0.00001 0.00001 0.00001 -3.14158 D47 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14155 D48 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D49 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 D50 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D51 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14156 D52 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D53 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 D54 3.14158 0.00000 0.00002 -0.00002 0.00000 3.14158 D55 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D56 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D57 -0.00007 0.00000 0.00103 -0.00002 0.00101 0.00094 D58 0.85738 -0.00001 0.00083 -0.00023 0.00061 0.85798 D59 -0.85994 0.00003 0.00126 0.00053 0.00179 -0.85815 D60 0.00002 0.00000 0.00102 -0.00002 0.00100 0.00102 D61 0.85959 -0.00001 -0.00022 -0.00003 -0.00025 0.85934 D62 -0.86043 0.00001 0.00156 0.00007 0.00162 -0.85881 D63 0.00007 0.00000 -0.00103 0.00002 -0.00101 -0.00094 D64 0.86039 -0.00001 -0.00156 -0.00006 -0.00162 0.85877 D65 -0.85965 0.00001 0.00019 0.00003 0.00022 -0.85943 D66 -0.00002 0.00000 -0.00102 0.00002 -0.00100 -0.00102 D67 -0.85770 0.00001 -0.00082 0.00023 -0.00059 -0.85829 D68 0.85984 -0.00003 -0.00128 -0.00053 -0.00181 0.85803 D69 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 D70 -0.89679 0.00001 -0.00097 0.00037 -0.00060 -0.89740 D71 0.90212 0.00001 0.00015 0.00004 0.00019 0.90232 D72 0.00528 0.00002 -0.00081 0.00041 -0.00039 0.00489 D73 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D74 0.90120 -0.00002 0.00071 -0.00066 0.00005 0.90125 D75 -0.90135 0.00002 -0.00066 0.00067 0.00001 -0.90134 D76 -0.00010 0.00000 0.00004 0.00001 0.00005 -0.00005 D77 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D78 -0.90122 0.00001 0.00013 0.00010 0.00023 -0.90099 D79 0.90119 -0.00001 -0.00008 -0.00009 -0.00017 0.90103 D80 0.00002 0.00000 0.00004 0.00001 0.00005 0.00007 D81 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 D82 -0.90175 -0.00001 -0.00019 -0.00006 -0.00024 -0.90200 D83 0.89721 -0.00001 0.00092 -0.00037 0.00055 0.89776 D84 -0.00459 -0.00002 0.00075 -0.00043 0.00032 -0.00427 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010751 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-2.926259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 10:47:13 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000523 0.024814 -0.150000 2 7 0 -0.000330 0.000304 2.233088 3 6 0 1.169982 -0.007247 2.924977 4 6 0 -1.170465 -0.006107 2.925291 5 6 0 1.212348 -0.021414 4.329567 6 6 0 -1.212470 -0.020240 4.329894 7 6 0 0.000031 -0.028017 5.045052 8 1 0 2.081261 -0.001787 2.334484 9 1 0 -2.081897 0.000233 2.335043 10 1 0 2.169756 -0.027052 4.841052 11 1 0 -2.169749 -0.024952 4.841630 12 1 0 0.000175 -0.038950 6.131575 13 47 0 0.000861 0.041514 -4.488400 14 47 0 -1.436512 1.432928 -2.288537 15 47 0 -1.401822 -1.404720 -2.302750 16 47 0 1.436475 -1.370331 -2.301672 17 47 0 1.402938 1.467347 -2.287555 18 47 0 0.038177 -3.031931 -4.089633 19 47 0 3.061675 0.077821 -4.086225 20 47 0 -0.036267 3.093525 -4.077441 21 47 0 -3.059956 0.003527 -4.088649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.383214 0.000000 3 C 3.290379 1.359557 0.000000 4 C 3.290461 1.359559 2.340446 0.000000 5 C 4.641091 2.422041 1.405301 2.765867 0.000000 6 C 4.641152 2.422045 2.765870 1.405302 2.424818 7 C 5.195322 2.812107 2.421557 2.421555 1.407720 8 H 3.241481 2.084060 1.085883 3.304964 2.176178 9 H 3.241629 2.084062 3.304964 1.085882 3.851057 10 H 5.442739 3.392860 2.161315 3.850669 1.085485 11 H 5.442829 3.392861 3.850671 2.161315 3.420643 12 H 6.281899 3.898684 3.413462 3.413463 2.171843 13 Ag 4.338432 6.721614 7.505157 7.505803 8.901023 14 Ag 2.935674 4.955817 6.004052 5.415311 7.275360 15 Ag 2.939649 4.950969 5.991347 5.416831 7.261891 16 Ag 2.939572 4.950464 5.408038 5.998198 6.770756 17 Ag 2.935940 4.955561 5.422102 5.997269 6.785208 18 Ag 4.986571 7.012327 7.722334 7.734699 9.018027 19 Ag 4.987357 7.022506 7.262417 8.190201 8.617158 20 Ag 4.984281 7.027950 7.752657 7.741600 9.052054 21 Ag 4.987337 7.023224 8.190448 7.263995 9.440316 6 7 8 9 10 6 C 0.000000 7 C 1.407718 0.000000 8 H 3.851060 3.417512 0.000000 9 H 2.176178 3.417509 4.163158 0.000000 10 H 3.420640 2.179294 2.508257 4.935319 0.000000 11 H 1.085485 2.179296 4.935321 2.508252 4.339505 12 H 2.171845 1.086577 4.330149 4.330151 2.524415 13 Ag 8.901589 9.533706 7.133140 7.134350 9.578490 14 Ag 6.779787 7.614430 5.983766 4.883301 8.122053 15 Ag 6.778245 7.605965 5.966911 4.893416 8.104816 16 Ag 7.267552 7.605231 4.876741 5.979675 7.304834 17 Ag 7.269381 7.613895 4.897114 5.972011 7.323816 18 Ag 9.028999 9.615998 7.390889 7.413851 9.660748 19 Ag 9.439755 9.631464 6.495618 8.227699 8.972335 20 Ag 9.042249 9.641848 7.428167 7.407632 9.702786 21 Ag 8.618911 9.632706 8.227319 6.497725 10.348448 11 12 13 14 15 11 H 0.000000 12 H 2.524425 0.000000 13 Ag 9.579427 10.620279 0.000000 14 Ag 7.314528 8.667685 2.973461 0.000000 15 Ag 7.316805 8.658450 2.972571 2.837895 0.000000 16 Ag 8.114287 8.657666 2.972553 4.014036 2.838506 17 Ag 8.112726 8.667088 2.973640 2.839658 4.014433 18 Ag 9.679066 10.650468 3.099431 5.035238 2.813248 19 Ag 10.348186 10.667232 3.087336 5.030078 5.030061 20 Ag 9.686407 10.678845 3.079778 2.813973 5.024786 21 Ag 8.974585 10.668607 3.087044 2.814101 2.814605 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837911 0.000000 18 Ag 2.812998 5.035231 0.000000 19 Ag 2.814791 2.813788 4.337293 0.000000 20 Ag 5.024772 2.814153 6.125920 4.323400 0.000000 21 Ag 5.029778 5.030321 4.337329 6.122082 4.323298 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.318928 -0.000974 -0.015743 2 7 0 -4.702140 -0.000776 -0.012286 3 6 0 -5.394067 1.169537 -0.011097 4 6 0 -5.394375 -1.170909 -0.011740 5 6 0 -6.798728 1.211906 -0.009347 6 6 0 -6.799048 -1.212912 -0.010006 7 6 0 -7.514245 -0.000410 -0.008806 8 1 0 -4.803548 2.080815 -0.011535 9 1 0 -4.804096 -2.082343 -0.012671 10 1 0 -7.310241 2.169315 -0.008432 11 1 0 -7.310807 -2.170190 -0.009611 12 1 0 -8.600822 -0.000264 -0.007472 13 47 0 2.019449 0.000408 0.005881 14 47 0 -0.168039 -1.437262 -1.404604 15 47 0 -0.178893 -1.401967 1.433051 16 47 0 -0.179663 1.436323 1.398048 17 47 0 -0.168712 1.402180 -1.439636 18 47 0 1.593548 0.038380 3.075676 19 47 0 1.617616 3.061214 -0.034630 20 47 0 1.635467 -0.037372 -3.049632 21 47 0 1.619374 -3.060401 0.040989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868599 0.0629945 0.0623372 Leave Link 202 at Thu Jul 17 10:47:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.9979329483 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 Thu Jul 17 10:47:35 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= 42538 LenC2= 6801 LenP2D= 27864. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:48:00 2008, MaxMem= 1009254400 cpu: 56.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:48:10 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:48:22 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29901447813 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29901447813 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=5.84D-04 OVMax= 8.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 E= -1706.29902094626 Delta-E= -0.000006468132 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902094626 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02 0.998D+00 Coeff: 0.155D-02 0.998D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=1.87D-04 DE=-6.47D-06 OVMax= 2.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.00D+00 1.03D+00 E= -1706.29902081088 Delta-E= 0.000000135382 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902094626 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.643D+00 0.391D+00 Coeff: -0.336D-01 0.643D+00 0.391D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=1.47D-04 DE= 1.35D-07 OVMax= 2.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.06D+00 5.66D-01 E= -1706.29902114560 Delta-E= -0.000000334718 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902114560 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.245D+00 0.206D+00 0.566D+00 Coeff: -0.160D-01 0.245D+00 0.206D+00 0.566D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=2.85D-05 DE=-3.35D-07 OVMax= 5.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.06D+00 5.75D-01 7.43D-01 E= -1706.29902115534 Delta-E= -0.000000009737 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902115534 IErMin= 5 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.288D-01 0.541D-01 0.303D+00 0.618D+00 Coeff: -0.353D-02 0.288D-01 0.541D-01 0.303D+00 0.618D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.16D-05 DE=-9.74D-09 OVMax= 2.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.07D+00 5.72D-01 7.95D-01 7.63D-01 E= -1706.29902116041 Delta-E= -0.000000005074 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29902116041 IErMin= 6 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03-0.115D-01 0.963D-02 0.120D+00 0.361D+00 0.521D+00 Coeff: -0.263D-03-0.115D-01 0.963D-02 0.120D+00 0.361D+00 0.521D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=7.71D-06 DE=-5.07D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.37D-08 CP: 1.00D+00 1.07D+00 5.86D-01 8.02D-01 8.49D-01 CP: 7.08D-01 E= -1706.29902116267 Delta-E= -0.000000002256 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29902116267 IErMin= 7 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.122D-01-0.170D-02 0.363D-01 0.147D+00 0.337D+00 Coeff-Com: 0.494D+00 Coeff: 0.375D-03-0.122D-01-0.170D-02 0.363D-01 0.147D+00 0.337D+00 Coeff: 0.494D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=2.03D-06 DE=-2.26D-09 OVMax= 5.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.07D+00 5.86D-01 8.16D-01 8.33D-01 CP: 7.87D-01 7.17D-01 E= -1706.29902115947 Delta-E= 0.000000003201 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29902116267 IErMin= 8 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.514D-02-0.213D-02 0.530D-02 0.318D-01 0.115D+00 Coeff-Com: 0.284D+00 0.571D+00 Coeff: 0.220D-03-0.514D-02-0.213D-02 0.530D-02 0.318D-01 0.115D+00 Coeff: 0.284D+00 0.571D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=5.02D-07 DE= 3.20D-09 OVMax= 1.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.07D+00 5.87D-01 8.16D-01 8.44D-01 CP: 7.94D-01 7.78D-01 9.12D-01 E= -1706.29902116376 Delta-E= -0.000000004299 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902116376 IErMin= 9 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 3.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.709D-03-0.594D-03-0.204D-02-0.568D-02 0.401D-02 Coeff-Com: 0.664D-01 0.311D+00 0.628D+00 Coeff: 0.536D-04-0.709D-03-0.594D-03-0.204D-02-0.568D-02 0.401D-02 Coeff: 0.664D-01 0.311D+00 0.628D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.26D-09 MaxDP=3.01D-07 DE=-4.30D-09 OVMax= 1.28D-06 SCF Done: E(RB+HF-LYP) = -1706.29902116 A.U. after 9 cycles Convg = 0.8257D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865172579526D+02 PE=-1.022958561466D+04 EE= 4.476771402599D+03 Leave Link 502 at Thu Jul 17 10:54:30 2008, MaxMem= 1009254400 cpu: 1425.8 (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= 42538 LenC2= 6801 LenP2D= 27864. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 10:55:06 2008, MaxMem= 1009254400 cpu: 98.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 10:55:17 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 10:57:56 2008, MaxMem= 1009254400 cpu: 592.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.51007267D+00-3.12894587D-04-5.08463041D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002075 -0.000039577 0.000071443 2 7 -0.000002387 0.000022632 -0.000264197 3 6 0.000158170 -0.000005064 0.000221736 4 6 -0.000156237 -0.000005609 0.000221489 5 6 0.000036397 0.000000753 -0.000122691 6 6 -0.000037951 0.000001323 -0.000124398 7 6 0.000001473 -0.000001679 0.000126112 8 1 -0.000025256 0.000001138 0.000005275 9 1 0.000025058 0.000001665 0.000005345 10 1 -0.000013008 -0.000000067 0.000007587 11 1 0.000013247 -0.000000109 0.000007964 12 1 -0.000000357 -0.000000083 -0.000026767 13 47 0.000001659 -0.000044768 -0.000154580 14 47 0.000010609 0.000071414 -0.000020290 15 47 -0.000106458 -0.000056312 -0.000050588 16 47 0.000109134 -0.000054425 -0.000052571 17 47 -0.000016863 0.000069635 -0.000019308 18 47 -0.000002858 0.000172097 0.000022444 19 47 -0.000006306 -0.000046845 0.000074860 20 47 0.000001462 -0.000039408 -0.000004679 21 47 0.000008398 -0.000046712 0.000075813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264197 RMS 0.000079252 Leave Link 716 at Thu Jul 17 10:58:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192695 RMS 0.000029764 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 3 4 5 6 7 8 9 10 11 12 Trust test= 1.24D+00 RLast= 1.84D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00588 0.00701 0.01304 0.01999 Eigenvalues --- 0.02000 0.02003 0.02006 0.02065 0.02133 Eigenvalues --- 0.02160 0.02275 0.02325 0.02657 0.02682 Eigenvalues --- 0.03147 0.04103 0.04489 0.05197 0.05518 Eigenvalues --- 0.05676 0.05911 0.05988 0.06028 0.06251 Eigenvalues --- 0.06323 0.06766 0.07330 0.07385 0.08180 Eigenvalues --- 0.08515 0.09222 0.09395 0.10072 0.11074 Eigenvalues --- 0.11157 0.12199 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16377 0.22000 0.22102 0.25000 Eigenvalues --- 0.25104 0.35038 0.35071 0.35201 0.35233 Eigenvalues --- 0.36230 0.40791 0.42465 0.44570 0.46029 Eigenvalues --- 0.53631 0.691761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03798830D-06. Quartic linear search produced a step of 0.63768. Iteration 1 RMS(Cart)= 0.00102484 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50362 0.00006 -0.00042 0.00082 0.00041 4.50403 R2 5.54762 0.00005 -0.00136 0.00100 -0.00036 5.54726 R3 5.55513 0.00004 0.00352 0.00040 0.00393 5.55906 R4 5.55499 0.00004 0.00355 0.00042 0.00397 5.55896 R5 5.54812 0.00004 -0.00141 0.00098 -0.00043 5.54769 R6 2.56919 0.00019 -0.00028 0.00027 0.00000 2.56919 R7 2.56919 0.00019 -0.00028 0.00027 -0.00001 2.56919 R8 2.65563 -0.00007 0.00011 -0.00012 -0.00001 2.65562 R9 2.05202 -0.00002 0.00004 -0.00004 0.00000 2.05202 R10 2.65564 -0.00007 0.00011 -0.00012 -0.00001 2.65563 R11 2.05202 -0.00002 0.00004 -0.00004 0.00000 2.05202 R12 2.66021 0.00005 -0.00004 0.00005 0.00001 2.66022 R13 2.05127 -0.00001 0.00001 -0.00001 0.00000 2.05127 R14 2.66020 0.00005 -0.00005 0.00006 0.00001 2.66021 R15 2.05127 -0.00001 0.00001 -0.00001 0.00000 2.05127 R16 2.05333 -0.00003 0.00005 -0.00005 0.00000 2.05333 R17 5.61903 0.00003 0.00286 0.00019 0.00305 5.62207 R18 5.61734 0.00005 0.00212 0.00069 0.00281 5.62015 R19 5.61731 0.00005 0.00213 0.00069 0.00282 5.62013 R20 5.61936 0.00003 0.00286 0.00017 0.00303 5.62240 R21 5.85707 -0.00010 -0.00486 -0.00060 -0.00546 5.85162 R22 5.83422 0.00003 -0.00001 0.00134 0.00133 5.83555 R23 5.81994 -0.00003 -0.00122 -0.00006 -0.00128 5.81866 R24 5.83367 0.00003 -0.00004 0.00135 0.00131 5.83498 R25 5.36285 0.00003 -0.00081 0.00034 -0.00047 5.36237 R26 5.36618 -0.00002 0.00020 -0.00013 0.00008 5.36625 R27 5.31764 -0.00001 -0.00009 -0.00013 -0.00022 5.31742 R28 5.31788 0.00000 -0.00140 0.00008 -0.00132 5.31656 R29 5.36400 0.00003 -0.00048 0.00074 0.00025 5.36425 R30 5.31627 -0.00004 -0.00130 -0.00071 -0.00202 5.31425 R31 5.31883 -0.00007 -0.00084 -0.00114 -0.00198 5.31685 R32 5.36287 0.00003 -0.00080 0.00033 -0.00046 5.36241 R33 5.31580 -0.00004 -0.00130 -0.00072 -0.00202 5.31378 R34 5.31918 -0.00007 -0.00078 -0.00114 -0.00192 5.31726 R35 5.31729 0.00000 -0.00139 0.00010 -0.00129 5.31600 R36 5.31798 -0.00001 -0.00009 -0.00014 -0.00023 5.31775 A1 2.39411 0.00001 -0.00002 0.00003 0.00001 2.39412 A2 2.38520 0.00000 0.00052 0.00009 0.00061 2.38580 A3 2.38475 0.00000 0.00054 0.00009 0.00064 2.38539 A4 2.39358 0.00001 0.00001 0.00004 0.00005 2.39363 A5 1.50430 -0.00001 -0.00053 -0.00012 -0.00065 1.50365 A6 1.50438 -0.00001 -0.00053 -0.00013 -0.00066 1.50372 A7 2.10483 0.00005 -0.00015 0.00015 0.00000 2.10482 A8 2.10492 0.00005 -0.00015 0.00014 -0.00001 2.10492 A9 2.07343 -0.00010 0.00030 -0.00029 0.00001 2.07345 A10 2.13490 0.00002 -0.00012 0.00012 0.00000 2.13490 A11 2.03267 -0.00002 0.00017 -0.00014 0.00002 2.03269 A12 2.11562 0.00000 -0.00004 0.00002 -0.00002 2.11560 A13 2.13490 0.00002 -0.00012 0.00012 0.00000 2.13490 A14 2.03267 -0.00002 0.00017 -0.00014 0.00002 2.03269 A15 2.11562 0.00000 -0.00004 0.00002 -0.00002 2.11560 A16 2.07383 0.00003 -0.00008 0.00008 0.00000 2.07383 A17 2.09164 0.00000 0.00001 0.00002 0.00003 2.09167 A18 2.11772 -0.00003 0.00007 -0.00010 -0.00003 2.11769 A19 2.07383 0.00003 -0.00008 0.00008 0.00000 2.07383 A20 2.09163 0.00000 0.00001 0.00002 0.00003 2.09166 A21 2.11772 -0.00003 0.00007 -0.00010 -0.00003 2.11770 A22 2.07548 -0.00001 0.00010 -0.00011 0.00000 2.07548 A23 2.10385 0.00001 -0.00005 0.00006 0.00000 2.10385 A24 2.10386 0.00001 -0.00005 0.00005 0.00000 2.10386 A25 1.48215 -0.00001 -0.00097 -0.00003 -0.00099 1.48115 A26 1.95482 0.00000 -0.00061 -0.00017 -0.00078 1.95404 A27 1.95775 -0.00002 -0.00105 -0.00021 -0.00126 1.95649 A28 1.48227 -0.00001 -0.00098 -0.00004 -0.00102 1.48125 A29 1.95817 -0.00002 -0.00088 -0.00040 -0.00128 1.95689 A30 1.95880 0.00000 -0.00081 -0.00005 -0.00086 1.95794 A31 1.95880 0.00000 -0.00081 -0.00005 -0.00086 1.95794 A32 1.95816 -0.00002 -0.00089 -0.00040 -0.00129 1.95687 A33 1.95473 0.00000 -0.00061 -0.00017 -0.00078 1.95395 A34 1.95795 -0.00002 -0.00105 -0.00022 -0.00127 1.95669 A35 1.55376 -0.00001 0.00002 -0.00028 -0.00026 1.55350 A36 2.87874 0.00000 -0.00084 -0.00023 -0.00107 2.87767 A37 1.55387 -0.00001 0.00000 -0.00028 -0.00028 1.55359 A38 1.55371 0.00001 -0.00033 0.00016 -0.00017 1.55354 A39 2.88110 -0.00004 -0.00159 -0.00069 -0.00228 2.87882 A40 1.55376 0.00001 -0.00031 0.00016 -0.00015 1.55361 A41 1.64891 0.00001 0.00115 0.00007 0.00122 1.65013 A42 2.09758 0.00001 -0.00029 0.00011 -0.00018 2.09740 A43 2.09964 -0.00002 0.00100 -0.00041 0.00058 2.10022 A44 1.57069 0.00000 -0.00007 0.00008 0.00000 1.57070 A45 2.19052 0.00000 -0.00043 0.00007 -0.00036 2.19016 A46 2.19350 0.00001 0.00002 0.00025 0.00026 2.19376 A47 1.75194 0.00001 -0.00030 0.00047 0.00017 1.75211 A48 1.64779 0.00001 0.00035 0.00009 0.00044 1.64823 A49 2.09719 0.00000 0.00054 -0.00020 0.00034 2.09753 A50 2.09691 0.00000 -0.00076 0.00017 -0.00059 2.09632 A51 1.57090 0.00000 0.00007 -0.00008 0.00000 1.57090 A52 2.19913 -0.00003 -0.00074 -0.00023 -0.00097 2.19816 A53 2.19353 0.00001 0.00002 0.00032 0.00034 2.19387 A54 1.75985 -0.00001 -0.00053 0.00023 -0.00030 1.75954 A55 1.64783 0.00001 0.00034 0.00008 0.00043 1.64825 A56 2.09739 0.00000 0.00053 -0.00020 0.00032 2.09771 A57 2.09686 0.00000 -0.00078 0.00016 -0.00061 2.09625 A58 1.57110 -0.00001 0.00005 -0.00009 -0.00003 1.57106 A59 2.19362 0.00001 0.00002 0.00032 0.00033 2.19395 A60 2.19929 -0.00003 -0.00075 -0.00023 -0.00098 2.19831 A61 1.75985 -0.00001 -0.00051 0.00023 -0.00028 1.75957 A62 1.64875 0.00001 0.00116 0.00008 0.00123 1.64998 A63 2.09968 -0.00002 0.00102 -0.00041 0.00061 2.10029 A64 2.09731 0.00001 -0.00027 0.00012 -0.00015 2.09716 A65 1.57049 0.00001 -0.00006 0.00009 0.00003 1.57052 A66 2.19352 0.00001 0.00002 0.00025 0.00028 2.19380 A67 2.19037 0.00000 -0.00043 0.00007 -0.00035 2.19002 A68 1.75206 0.00001 -0.00033 0.00047 0.00014 1.75220 D1 -2.37420 0.00000 -0.00047 0.00007 -0.00040 -2.37460 D2 0.76716 0.00001 -0.00018 0.00018 0.00000 0.76716 D3 2.33813 0.00000 -0.00031 0.00007 -0.00024 2.33789 D4 -0.80369 0.00000 -0.00003 0.00018 0.00015 -0.80354 D5 0.77803 0.00000 0.00001 -0.00025 -0.00024 0.77779 D6 -2.36380 0.00000 0.00030 -0.00013 0.00016 -2.36363 D7 -0.79173 -0.00001 0.00010 -0.00026 -0.00016 -0.79189 D8 2.34963 -0.00001 0.00039 -0.00015 0.00024 2.34987 D9 -3.13522 0.00000 -0.00032 -0.00010 -0.00043 -3.13565 D10 2.05394 0.00001 -0.00038 -0.00009 -0.00047 2.05347 D11 -2.03817 0.00001 -0.00008 0.00034 0.00026 -2.03791 D12 -0.00095 0.00000 -0.00065 0.00012 -0.00053 -0.00148 D13 -1.09497 0.00001 -0.00071 0.00013 -0.00058 -1.09555 D14 1.09610 0.00002 -0.00040 0.00056 0.00015 1.09625 D15 -3.13463 0.00000 -0.00036 -0.00011 -0.00047 -3.13510 D16 -2.03134 -0.00002 -0.00164 -0.00017 -0.00182 -2.03316 D17 2.05150 -0.00001 -0.00053 -0.00051 -0.00104 2.05046 D18 -0.00103 0.00000 -0.00065 0.00012 -0.00053 -0.00156 D19 1.10226 -0.00002 -0.00192 0.00005 -0.00187 1.10038 D20 -1.09809 -0.00001 -0.00081 -0.00028 -0.00109 -1.09919 D21 3.13530 0.00000 0.00032 0.00010 0.00042 3.13572 D22 2.03196 0.00002 0.00161 0.00017 0.00177 2.03374 D23 -2.05070 0.00001 0.00049 0.00050 0.00098 -2.04971 D24 0.00095 0.00000 0.00065 -0.00012 0.00053 0.00148 D25 -1.10238 0.00002 0.00193 -0.00005 0.00188 -1.10050 D26 1.09814 0.00001 0.00081 0.00028 0.00109 1.09924 D27 3.13456 0.00000 0.00036 0.00011 0.00047 3.13503 D28 2.03745 -0.00001 0.00011 -0.00033 -0.00022 2.03723 D29 -2.05474 -0.00001 0.00042 0.00011 0.00053 -2.05422 D30 0.00103 0.00000 0.00065 -0.00012 0.00053 0.00156 D31 -1.09608 -0.00002 0.00039 -0.00056 -0.00017 -1.09624 D32 1.09492 -0.00001 0.00070 -0.00012 0.00058 1.09550 D33 3.14134 0.00000 0.00030 0.00009 0.00039 -3.14145 D34 -0.00028 0.00000 0.00030 0.00009 0.00039 0.00010 D35 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 D36 3.14154 0.00000 0.00002 -0.00002 0.00000 3.14154 D37 -3.14135 0.00000 -0.00030 -0.00008 -0.00038 3.14145 D38 0.00029 0.00000 -0.00029 -0.00011 -0.00040 -0.00011 D39 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 D40 -3.14153 0.00000 -0.00001 0.00001 -0.00001 -3.14154 D41 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D42 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D43 -3.14156 0.00000 0.00000 0.00002 0.00001 -3.14154 D44 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D45 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 D46 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D47 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D48 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D49 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 D50 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D51 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D52 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D55 3.14156 0.00000 0.00001 0.00000 0.00001 3.14156 D56 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 D57 0.00094 0.00000 0.00064 -0.00012 0.00053 0.00147 D58 0.85798 -0.00001 0.00039 -0.00022 0.00016 0.85815 D59 -0.85815 0.00002 0.00114 0.00029 0.00143 -0.85672 D60 0.00102 0.00000 0.00064 -0.00012 0.00052 0.00154 D61 0.85934 0.00000 -0.00016 -0.00010 -0.00026 0.85908 D62 -0.85881 0.00000 0.00104 -0.00008 0.00096 -0.85786 D63 -0.00094 0.00000 -0.00064 0.00012 -0.00052 -0.00147 D64 0.85877 0.00000 -0.00103 0.00008 -0.00095 0.85782 D65 -0.85943 0.00000 0.00014 0.00010 0.00024 -0.85918 D66 -0.00102 0.00000 -0.00064 0.00012 -0.00052 -0.00154 D67 -0.85829 0.00001 -0.00038 0.00023 -0.00015 -0.85844 D68 0.85803 -0.00002 -0.00116 -0.00029 -0.00144 0.85658 D69 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D70 -0.89740 0.00000 -0.00038 0.00015 -0.00023 -0.89762 D71 0.90232 0.00001 0.00012 0.00002 0.00015 0.90246 D72 0.00489 0.00001 -0.00025 0.00018 -0.00007 0.00482 D73 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D74 0.90125 -0.00002 0.00003 -0.00046 -0.00043 0.90082 D75 -0.90134 0.00002 0.00001 0.00047 0.00048 -0.90086 D76 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00001 D77 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D78 -0.90099 0.00000 0.00014 0.00012 0.00026 -0.90073 D79 0.90103 0.00000 -0.00011 -0.00011 -0.00022 0.90081 D80 0.00007 0.00000 0.00003 0.00000 0.00003 0.00010 D81 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D82 -0.90200 -0.00001 -0.00015 -0.00004 -0.00019 -0.90219 D83 0.89776 0.00000 0.00035 -0.00016 0.00018 0.89794 D84 -0.00427 -0.00001 0.00020 -0.00020 0.00000 -0.00427 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007254 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-1.228168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 10:58:18 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000477 0.024445 -0.149503 2 7 0 -0.000313 0.000681 2.233807 3 6 0 1.169990 -0.006933 2.925704 4 6 0 -1.170458 -0.005697 2.925987 5 6 0 1.212340 -0.021130 4.330290 6 6 0 -1.212486 -0.019849 4.330584 7 6 0 0.000009 -0.027708 5.045763 8 1 0 2.081287 -0.001501 2.335241 9 1 0 -2.081892 0.000701 2.335745 10 1 0 2.169728 -0.026827 4.841815 11 1 0 -2.169758 -0.024533 4.842336 12 1 0 0.000139 -0.038681 6.132283 13 47 0 0.000840 0.041679 -4.491392 14 47 0 -1.436545 1.431553 -2.288387 15 47 0 -1.401831 -1.405834 -2.304560 16 47 0 1.436599 -1.371412 -2.303535 17 47 0 1.402945 1.466008 -2.287426 18 47 0 0.038172 -3.028963 -4.093472 19 47 0 3.061903 0.077603 -4.085689 20 47 0 -0.036312 3.092512 -4.076783 21 47 0 -3.060193 0.003149 -4.088016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.383429 0.000000 3 C 3.290574 1.359555 0.000000 4 C 3.290654 1.359556 2.340449 0.000000 5 C 4.641287 2.422033 1.405296 2.765869 0.000000 6 C 4.641348 2.422036 2.765872 1.405297 2.424826 7 C 5.195529 2.812099 2.421557 2.421556 1.407726 8 H 3.241661 2.084071 1.085881 3.304973 2.176161 9 H 3.241807 2.084074 3.304974 1.085881 3.851058 10 H 5.442947 3.392865 2.161331 3.850673 1.085486 11 H 5.443035 3.392867 3.850676 2.161330 3.420641 12 H 6.282104 3.898674 3.413460 3.413462 2.171847 13 Ag 4.341923 6.725324 7.508834 7.509440 8.904703 14 Ag 2.935484 4.955844 6.004166 5.415365 7.275559 15 Ag 2.941727 4.953718 5.993901 5.419644 7.264470 16 Ag 2.941675 4.953265 5.410898 6.000819 6.773565 17 Ag 2.935713 4.955590 5.422227 5.997332 6.785431 18 Ag 4.987953 7.015318 7.725445 7.737811 9.021390 19 Ag 4.987440 7.022757 7.262652 8.190447 8.617385 20 Ag 4.983759 7.027394 7.752197 7.741058 9.051673 21 Ag 4.987404 7.023412 8.190654 7.264118 9.440498 6 7 8 9 10 6 C 0.000000 7 C 1.407724 0.000000 8 H 3.851061 3.417505 0.000000 9 H 2.176160 3.417502 4.163180 0.000000 10 H 3.420639 2.179283 2.508262 4.935323 0.000000 11 H 1.085487 2.179285 4.935325 2.508257 4.339486 12 H 2.171850 1.086575 4.330137 4.330139 2.524394 13 Ag 8.905235 9.537408 7.136738 7.137875 9.582145 14 Ag 6.779937 7.614650 5.983871 4.883279 8.122305 15 Ag 6.780999 7.608656 5.969256 4.896250 8.107303 16 Ag 7.270207 7.607990 4.879602 5.982090 7.307627 17 Ag 7.269547 7.614137 4.897222 5.972012 7.324110 18 Ag 9.032366 9.619491 7.393794 7.416763 9.664145 19 Ag 9.439997 9.631703 6.495861 8.227962 8.972581 20 Ag 9.041792 9.641470 7.427732 7.407038 9.702488 21 Ag 8.619013 9.632846 8.227579 6.497830 10.348664 11 12 13 14 15 11 H 0.000000 12 H 2.524404 0.000000 13 Ag 9.583024 10.623979 0.000000 14 Ag 7.314710 8.667948 2.975073 0.000000 15 Ag 7.319551 8.661117 2.974056 2.837645 0.000000 16 Ag 8.116856 8.660405 2.974046 4.013950 2.838639 17 Ag 8.112917 8.667379 2.975244 2.839698 4.014291 18 Ag 9.682469 10.654074 3.096542 5.032825 2.812181 19 Ag 10.348446 10.667468 3.088040 5.029861 5.029704 20 Ag 9.685982 10.678517 3.079101 2.813858 5.023995 21 Ag 8.974677 10.668734 3.087736 2.813403 2.813558 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837665 0.000000 18 Ag 2.811930 5.032809 0.000000 19 Ag 2.813774 2.813105 4.335177 0.000000 20 Ag 5.023991 2.814032 6.121951 4.323042 0.000000 21 Ag 5.029406 5.030077 4.335158 6.122548 4.322978 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.320102 -0.000893 -0.014252 2 7 0 -4.703528 -0.000690 -0.010054 3 6 0 -5.395444 1.169624 -0.007957 4 6 0 -5.395755 -1.170824 -0.009522 5 6 0 -6.800098 1.211997 -0.005285 6 6 0 -6.800422 -1.212829 -0.006907 7 6 0 -7.515622 -0.000322 -0.004749 8 1 0 -4.804941 2.080911 -0.008414 9 1 0 -4.805496 -2.082268 -0.011201 10 1 0 -7.311637 2.169392 -0.003654 11 1 0 -7.312211 -2.170092 -0.006557 12 1 0 -8.602195 -0.000175 -0.002697 13 47 0 2.021782 0.000350 0.004159 14 47 0 -0.169763 -1.436802 -1.403954 15 47 0 -0.176882 -1.402484 1.433474 16 47 0 -0.177578 1.435951 1.399441 17 47 0 -0.170394 1.402692 -1.438020 18 47 0 1.598668 0.037261 3.071436 19 47 0 1.616438 3.061425 -0.034668 20 47 0 1.632231 -0.036370 -3.049981 21 47 0 1.618053 -3.060681 0.038948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868954 0.0629953 0.0623142 Leave Link 202 at Thu Jul 17 10:58:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.9428383160 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 Thu Jul 17 10:58:40 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= 42538 LenC2= 6800 LenP2D= 27865. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 10:59:06 2008, MaxMem= 1009254400 cpu: 61.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 10:59:17 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 10:59:28 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29902011481 DIIS: error= 8.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29902011481 IErMin= 1 ErrMin= 8.82D-05 ErrMax= 8.82D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=4.13D-04 OVMax= 7.19D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 E= -1706.29902264789 Delta-E= -0.000002533084 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902264789 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-02 0.994D+00 Coeff: 0.647D-02 0.994D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=1.42D-04 DE=-2.53D-06 OVMax= 2.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.17D-06 CP: 1.00D+00 1.01D+00 E= -1706.29902257572 Delta-E= 0.000000072177 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902264789 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.621D+00 0.407D+00 Coeff: -0.284D-01 0.621D+00 0.407D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.10D-04 DE= 7.22D-08 OVMax= 2.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.05D+00 4.99D-01 E= -1706.29902273735 Delta-E= -0.000000161630 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902273735 IErMin= 4 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.308D+00 0.261D+00 0.448D+00 Coeff: -0.181D-01 0.308D+00 0.261D+00 0.448D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=2.63D-05 DE=-1.62D-07 OVMax= 5.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.05D+00 5.54D-01 6.63D-01 E= -1706.29902275080 Delta-E= -0.000000013454 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902275080 IErMin= 5 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 9.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-02 0.700D-01 0.922D-01 0.261D+00 0.583D+00 Coeff: -0.596D-02 0.700D-01 0.922D-01 0.261D+00 0.583D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.27D-05 DE=-1.35D-08 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.06D+00 5.47D-01 7.17D-01 7.65D-01 E= -1706.29902274926 Delta-E= 0.000000001540 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29902275080 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-03-0.897D-02 0.163D-01 0.873D-01 0.371D+00 0.535D+00 Coeff: -0.658D-03-0.897D-02 0.163D-01 0.873D-01 0.371D+00 0.535D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=4.77D-06 DE= 1.54D-09 OVMax= 8.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 1.06D+00 5.57D-01 7.30D-01 8.42D-01 CP: 8.70D-01 E= -1706.29902275186 Delta-E= -0.000000002605 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29902275186 IErMin= 7 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.151D-01-0.217D-02 0.209D-01 0.149D+00 0.323D+00 Coeff-Com: 0.524D+00 Coeff: 0.409D-03-0.151D-01-0.217D-02 0.209D-01 0.149D+00 0.323D+00 Coeff: 0.524D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=1.60D-06 DE=-2.60D-09 OVMax= 2.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.06D+00 5.62D-01 7.38D-01 8.68D-01 CP: 8.62D-01 8.91D-01 E= -1706.29902274992 Delta-E= 0.000000001945 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29902275186 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.661D-02-0.310D-02 0.136D-02 0.265D-01 0.957D-01 Coeff-Com: 0.274D+00 0.612D+00 Coeff: 0.277D-03-0.661D-02-0.310D-02 0.136D-02 0.265D-01 0.957D-01 Coeff: 0.274D+00 0.612D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=7.79D-07 DE= 1.95D-09 OVMax= 1.87D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.06D+00 5.61D-01 7.43D-01 8.70D-01 CP: 8.93D-01 9.18D-01 9.75D-01 E= -1706.29902275389 Delta-E= -0.000000003971 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902275389 IErMin= 9 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-04-0.783D-03-0.619D-03-0.182D-02-0.588D-02-0.230D-02 Coeff-Com: 0.416D-01 0.281D+00 0.689D+00 Coeff: 0.607D-04-0.783D-03-0.619D-03-0.182D-02-0.588D-02-0.230D-02 Coeff: 0.416D-01 0.281D+00 0.689D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=2.54D-07 DE=-3.97D-09 OVMax= 1.11D-06 SCF Done: E(RB+HF-LYP) = -1706.29902275 A.U. after 9 cycles Convg = 0.6709D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865171802073D+02 PE=-1.022947593445D+04 EE= 4.476716893171D+03 Leave Link 502 at Thu Jul 17 11:05:35 2008, MaxMem= 1009254400 cpu: 1419.1 (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= 42538 LenC2= 6800 LenP2D= 27865. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 11:06:09 2008, MaxMem= 1009254400 cpu: 91.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 11:06:19 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 11:08:58 2008, MaxMem= 1009254400 cpu: 589.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.50998880D+00-2.68289087D-04-1.92809264D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002647 -0.000091638 -0.000008587 2 7 -0.000001931 0.000014110 -0.000292067 3 6 0.000162145 -0.000003369 0.000221733 4 6 -0.000160699 -0.000002180 0.000221619 5 6 0.000030501 -0.000000010 -0.000111277 6 6 -0.000031957 -0.000000385 -0.000113054 7 6 0.000001443 -0.000000263 0.000118079 8 1 -0.000026427 0.000001190 0.000002570 9 1 0.000026314 0.000001219 0.000002616 10 1 -0.000012249 0.000000124 0.000004032 11 1 0.000012487 0.000000151 0.000004434 12 1 -0.000000349 0.000000381 -0.000025469 13 47 0.000001777 -0.000020810 -0.000048177 14 47 0.000035361 0.000068937 -0.000017585 15 47 -0.000069288 -0.000008170 0.000041963 16 47 0.000071489 -0.000005568 0.000039698 17 47 -0.000040824 0.000066229 -0.000017141 18 47 -0.000002109 0.000082172 -0.000054120 19 47 0.000053997 -0.000032740 0.000027939 20 47 0.000001216 -0.000035898 -0.000024907 21 47 -0.000053543 -0.000033481 0.000027701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292067 RMS 0.000073218 Leave Link 716 at Thu Jul 17 11:09:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193546 RMS 0.000027387 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 3 4 5 6 7 8 9 10 11 12 13 Trust test= 1.29D+00 RLast= 1.33D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00565 0.00617 0.01303 0.01848 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02279 0.02655 0.02703 Eigenvalues --- 0.03099 0.04103 0.04491 0.05328 0.05517 Eigenvalues --- 0.05740 0.05908 0.05983 0.06027 0.06251 Eigenvalues --- 0.06329 0.07005 0.07330 0.07395 0.08180 Eigenvalues --- 0.08515 0.09272 0.09393 0.10242 0.11074 Eigenvalues --- 0.11137 0.12202 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.16386 0.22000 0.22105 0.25000 Eigenvalues --- 0.25109 0.35038 0.35071 0.35201 0.35235 Eigenvalues --- 0.36264 0.40791 0.42495 0.44570 0.45988 Eigenvalues --- 0.53631 0.693101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.52382759D-07. Quartic linear search produced a step of 0.53004. Iteration 1 RMS(Cart)= 0.00067036 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50403 0.00003 0.00022 0.00032 0.00054 4.50456 R2 5.54726 0.00003 -0.00019 0.00062 0.00043 5.54769 R3 5.55906 -0.00001 0.00208 -0.00024 0.00184 5.56090 R4 5.55896 -0.00001 0.00211 -0.00023 0.00188 5.56084 R5 5.54769 0.00003 -0.00023 0.00060 0.00037 5.54807 R6 2.56919 0.00019 0.00000 0.00021 0.00021 2.56939 R7 2.56919 0.00019 0.00000 0.00021 0.00021 2.56940 R8 2.65562 -0.00006 0.00000 -0.00008 -0.00009 2.65554 R9 2.05202 -0.00002 0.00000 -0.00003 -0.00003 2.05199 R10 2.65563 -0.00006 0.00000 -0.00009 -0.00009 2.65554 R11 2.05202 -0.00002 0.00000 -0.00003 -0.00003 2.05199 R12 2.66022 0.00005 0.00001 0.00004 0.00004 2.66026 R13 2.05127 -0.00001 0.00000 -0.00001 -0.00001 2.05127 R14 2.66021 0.00005 0.00001 0.00004 0.00004 2.66026 R15 2.05127 -0.00001 0.00000 -0.00001 -0.00001 2.05127 R16 2.05333 -0.00003 0.00000 -0.00003 -0.00004 2.05329 R17 5.62207 0.00000 0.00161 0.00006 0.00168 5.62375 R18 5.62015 0.00003 0.00149 0.00044 0.00193 5.62208 R19 5.62013 0.00003 0.00149 0.00044 0.00193 5.62206 R20 5.62240 0.00000 0.00161 0.00005 0.00166 5.62405 R21 5.85162 -0.00008 -0.00289 -0.00087 -0.00376 5.84785 R22 5.83555 0.00005 0.00071 0.00119 0.00189 5.83744 R23 5.81866 -0.00003 -0.00068 -0.00051 -0.00119 5.81747 R24 5.83498 0.00005 0.00069 0.00120 0.00189 5.83687 R25 5.36237 0.00002 -0.00025 0.00017 -0.00008 5.36229 R26 5.36625 -0.00002 0.00004 -0.00019 -0.00015 5.36610 R27 5.31742 0.00000 -0.00012 -0.00003 -0.00014 5.31728 R28 5.31656 0.00002 -0.00070 0.00021 -0.00049 5.31607 R29 5.36425 0.00002 0.00013 0.00056 0.00069 5.36494 R30 5.31425 0.00001 -0.00107 0.00006 -0.00101 5.31324 R31 5.31685 -0.00002 -0.00105 -0.00032 -0.00137 5.31548 R32 5.36241 0.00002 -0.00025 0.00016 -0.00008 5.36233 R33 5.31378 0.00001 -0.00107 0.00006 -0.00100 5.31277 R34 5.31726 -0.00002 -0.00102 -0.00034 -0.00136 5.31591 R35 5.31600 0.00002 -0.00068 0.00022 -0.00047 5.31553 R36 5.31775 0.00000 -0.00012 -0.00003 -0.00016 5.31759 A1 2.39412 0.00000 0.00001 -0.00004 -0.00003 2.39408 A2 2.38580 0.00000 0.00032 0.00003 0.00036 2.38616 A3 2.38539 0.00000 0.00034 0.00004 0.00038 2.38577 A4 2.39363 0.00000 0.00003 -0.00003 0.00000 2.39362 A5 1.50365 0.00000 -0.00034 0.00000 -0.00035 1.50331 A6 1.50372 0.00000 -0.00035 0.00000 -0.00035 1.50337 A7 2.10482 0.00005 0.00000 0.00011 0.00011 2.10493 A8 2.10492 0.00005 0.00000 0.00011 0.00011 2.10502 A9 2.07345 -0.00010 0.00001 -0.00022 -0.00022 2.07323 A10 2.13490 0.00002 0.00000 0.00009 0.00009 2.13498 A11 2.03269 -0.00002 0.00001 -0.00012 -0.00011 2.03258 A12 2.11560 0.00000 -0.00001 0.00003 0.00002 2.11562 A13 2.13490 0.00002 0.00000 0.00009 0.00009 2.13498 A14 2.03269 -0.00002 0.00001 -0.00012 -0.00011 2.03259 A15 2.11560 0.00000 -0.00001 0.00003 0.00002 2.11561 A16 2.07383 0.00003 0.00000 0.00006 0.00006 2.07389 A17 2.09167 -0.00001 0.00002 0.00000 0.00001 2.09168 A18 2.11769 -0.00002 -0.00002 -0.00006 -0.00007 2.11761 A19 2.07383 0.00003 0.00000 0.00006 0.00006 2.07389 A20 2.09166 -0.00001 0.00002 0.00000 0.00002 2.09168 A21 2.11770 -0.00003 -0.00002 -0.00006 -0.00008 2.11762 A22 2.07548 -0.00001 0.00000 -0.00008 -0.00008 2.07539 A23 2.10385 0.00001 0.00000 0.00004 0.00004 2.10389 A24 2.10386 0.00000 0.00000 0.00004 0.00004 2.10390 A25 1.48115 0.00000 -0.00053 -0.00002 -0.00054 1.48061 A26 1.95404 0.00001 -0.00041 0.00005 -0.00037 1.95368 A27 1.95649 -0.00001 -0.00067 -0.00014 -0.00081 1.95568 A28 1.48125 0.00000 -0.00054 -0.00002 -0.00056 1.48069 A29 1.95689 -0.00001 -0.00068 -0.00020 -0.00087 1.95602 A30 1.95794 0.00001 -0.00045 0.00003 -0.00042 1.95751 A31 1.95794 0.00001 -0.00045 0.00003 -0.00042 1.95752 A32 1.95687 -0.00001 -0.00068 -0.00019 -0.00088 1.95600 A33 1.95395 0.00001 -0.00041 0.00005 -0.00037 1.95358 A34 1.95669 -0.00001 -0.00067 -0.00014 -0.00082 1.95587 A35 1.55350 -0.00001 -0.00014 -0.00010 -0.00024 1.55326 A36 2.87767 0.00002 -0.00057 0.00011 -0.00046 2.87721 A37 1.55359 -0.00001 -0.00015 -0.00011 -0.00026 1.55333 A38 1.55354 0.00001 -0.00009 0.00007 -0.00002 1.55352 A39 2.87882 -0.00002 -0.00121 -0.00038 -0.00158 2.87724 A40 1.55361 0.00001 -0.00008 0.00007 -0.00001 1.55360 A41 1.65013 0.00000 0.00064 -0.00004 0.00061 1.65074 A42 2.09740 0.00001 -0.00009 0.00013 0.00004 2.09744 A43 2.10022 -0.00002 0.00031 -0.00029 0.00002 2.10024 A44 1.57070 0.00000 0.00000 0.00007 0.00007 1.57076 A45 2.19016 0.00000 -0.00019 -0.00004 -0.00023 2.18993 A46 2.19376 0.00001 0.00014 0.00023 0.00037 2.19413 A47 1.75211 0.00001 0.00009 0.00019 0.00028 1.75239 A48 1.64823 0.00000 0.00023 0.00006 0.00029 1.64852 A49 2.09753 0.00000 0.00018 -0.00011 0.00007 2.09760 A50 2.09632 0.00001 -0.00031 0.00016 -0.00015 2.09617 A51 1.57090 0.00000 0.00000 -0.00007 -0.00007 1.57083 A52 2.19816 -0.00003 -0.00051 -0.00030 -0.00082 2.19735 A53 2.19387 0.00001 0.00018 0.00022 0.00040 2.19427 A54 1.75954 -0.00001 -0.00016 0.00000 -0.00016 1.75938 A55 1.64825 0.00000 0.00023 0.00005 0.00028 1.64853 A56 2.09771 0.00000 0.00017 -0.00012 0.00005 2.09777 A57 2.09625 0.00001 -0.00032 0.00016 -0.00017 2.09608 A58 1.57106 0.00000 -0.00002 -0.00007 -0.00009 1.57098 A59 2.19395 0.00001 0.00018 0.00022 0.00040 2.19435 A60 2.19831 -0.00003 -0.00052 -0.00031 -0.00082 2.19749 A61 1.75957 -0.00001 -0.00015 0.00000 -0.00015 1.75942 A62 1.64998 0.00000 0.00065 -0.00003 0.00062 1.65060 A63 2.10029 -0.00002 0.00032 -0.00029 0.00003 2.10032 A64 2.09716 0.00001 -0.00008 0.00014 0.00006 2.09721 A65 1.57052 0.00000 0.00002 0.00007 0.00009 1.57061 A66 2.19380 0.00001 0.00015 0.00024 0.00038 2.19418 A67 2.19002 0.00000 -0.00019 -0.00003 -0.00022 2.18980 A68 1.75220 0.00001 0.00008 0.00018 0.00026 1.75246 D1 -2.37460 0.00001 -0.00021 0.00009 -0.00012 -2.37471 D2 0.76716 0.00001 0.00000 0.00014 0.00014 0.76730 D3 2.33789 0.00000 -0.00013 0.00010 -0.00003 2.33786 D4 -0.80354 0.00000 0.00008 0.00015 0.00023 -0.80331 D5 0.77779 0.00000 -0.00012 -0.00027 -0.00039 0.77740 D6 -2.36363 0.00000 0.00009 -0.00022 -0.00013 -2.36377 D7 -0.79189 -0.00001 -0.00008 -0.00027 -0.00036 -0.79225 D8 2.34987 -0.00001 0.00013 -0.00023 -0.00010 2.34977 D9 -3.13565 0.00000 -0.00023 -0.00009 -0.00032 -3.13597 D10 2.05347 0.00001 -0.00025 0.00009 -0.00016 2.05331 D11 -2.03791 0.00001 0.00014 0.00022 0.00035 -2.03756 D12 -0.00148 0.00001 -0.00028 0.00016 -0.00013 -0.00161 D13 -1.09555 0.00002 -0.00031 0.00034 0.00003 -1.09551 D14 1.09625 0.00002 0.00008 0.00047 0.00055 1.09680 D15 -3.13510 0.00000 -0.00025 -0.00010 -0.00035 -3.13545 D16 -2.03316 -0.00002 -0.00096 -0.00034 -0.00130 -2.03445 D17 2.05046 -0.00001 -0.00055 -0.00038 -0.00093 2.04953 D18 -0.00156 0.00001 -0.00028 0.00016 -0.00012 -0.00168 D19 1.10038 -0.00002 -0.00099 -0.00008 -0.00107 1.09931 D20 -1.09919 0.00000 -0.00058 -0.00012 -0.00070 -1.09989 D21 3.13572 0.00000 0.00022 0.00009 0.00031 3.13603 D22 2.03374 0.00002 0.00094 0.00032 0.00126 2.03500 D23 -2.04971 0.00001 0.00052 0.00037 0.00089 -2.04882 D24 0.00148 -0.00001 0.00028 -0.00016 0.00013 0.00161 D25 -1.10050 0.00002 0.00100 0.00008 0.00108 -1.09942 D26 1.09924 0.00000 0.00058 0.00013 0.00070 1.09994 D27 3.13503 0.00000 0.00025 0.00010 0.00035 3.13538 D28 2.03723 -0.00001 -0.00012 -0.00021 -0.00032 2.03690 D29 -2.05422 -0.00001 0.00028 -0.00008 0.00020 -2.05401 D30 0.00156 -0.00001 0.00028 -0.00016 0.00012 0.00168 D31 -1.09624 -0.00002 -0.00009 -0.00047 -0.00056 -1.09680 D32 1.09550 -0.00002 0.00031 -0.00034 -0.00003 1.09547 D33 -3.14145 0.00000 0.00021 0.00006 0.00027 -3.14118 D34 0.00010 0.00000 0.00020 0.00007 0.00027 0.00038 D35 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 D36 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D37 3.14145 0.00000 -0.00020 -0.00007 -0.00028 3.14118 D38 -0.00011 0.00000 -0.00021 -0.00006 -0.00027 -0.00038 D39 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D40 -3.14154 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D41 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 -3.14154 0.00000 0.00001 -0.00002 -0.00001 -3.14155 D44 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D45 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D46 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D47 3.14155 0.00000 0.00000 0.00002 0.00001 3.14156 D48 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 D49 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D50 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D51 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D52 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D53 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 D54 -3.14158 0.00000 0.00001 -0.00002 0.00000 -3.14159 D55 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D56 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D57 0.00147 -0.00001 0.00028 -0.00015 0.00012 0.00159 D58 0.85815 0.00000 0.00009 -0.00012 -0.00003 0.85812 D59 -0.85672 0.00000 0.00076 0.00005 0.00081 -0.85591 D60 0.00154 -0.00001 0.00028 -0.00016 0.00012 0.00166 D61 0.85908 0.00000 -0.00014 -0.00017 -0.00031 0.85878 D62 -0.85786 -0.00001 0.00051 -0.00017 0.00033 -0.85752 D63 -0.00147 0.00001 -0.00028 0.00015 -0.00012 -0.00159 D64 0.85782 0.00001 -0.00050 0.00018 -0.00033 0.85750 D65 -0.85918 0.00000 0.00013 0.00017 0.00030 -0.85889 D66 -0.00154 0.00001 -0.00028 0.00016 -0.00012 -0.00166 D67 -0.85844 0.00000 -0.00008 0.00012 0.00004 -0.85839 D68 0.85658 0.00000 -0.00076 -0.00005 -0.00081 0.85577 D69 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D70 -0.89762 -0.00001 -0.00012 -0.00005 -0.00017 -0.89779 D71 0.90246 0.00001 0.00008 0.00010 0.00018 0.90264 D72 0.00482 0.00000 -0.00004 0.00006 0.00002 0.00484 D73 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D74 0.90082 -0.00001 -0.00023 -0.00022 -0.00044 0.90038 D75 -0.90086 0.00002 0.00025 0.00023 0.00048 -0.90038 D76 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 D77 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D78 -0.90073 0.00000 0.00014 0.00011 0.00025 -0.90048 D79 0.90081 0.00000 -0.00011 -0.00010 -0.00021 0.90059 D80 0.00010 0.00000 0.00002 0.00000 0.00002 0.00012 D81 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D82 -0.90219 -0.00001 -0.00010 -0.00011 -0.00022 -0.90241 D83 0.89794 0.00001 0.00010 0.00003 0.00013 0.89807 D84 -0.00427 0.00000 0.00000 -0.00008 -0.00008 -0.00435 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004486 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-5.389329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 11:09:20 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000440 0.024093 -0.149396 2 7 0 -0.000299 0.000846 2.234204 3 6 0 1.170017 -0.006847 2.926295 4 6 0 -1.170470 -0.005459 2.926554 5 6 0 1.212323 -0.021066 4.330835 6 6 0 -1.212483 -0.019636 4.331104 7 6 0 -0.000006 -0.027579 5.046357 8 1 0 2.081308 -0.001454 2.335849 9 1 0 -2.081886 0.001016 2.336312 10 1 0 2.169684 -0.026825 4.842401 11 1 0 -2.169739 -0.024265 4.842879 12 1 0 0.000111 -0.038570 6.132857 13 47 0 0.000826 0.041789 -4.493325 14 47 0 -1.436541 1.431005 -2.288697 15 47 0 -1.401952 -1.406336 -2.305579 16 47 0 1.436841 -1.371843 -2.304596 17 47 0 1.402868 1.465524 -2.287753 18 47 0 0.038209 -3.026901 -4.095845 19 47 0 3.062570 0.077325 -4.085102 20 47 0 -0.036387 3.091782 -4.077205 21 47 0 -3.060866 0.002665 -4.087359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.383713 0.000000 3 C 3.291019 1.359665 0.000000 4 C 3.291096 1.359665 2.340488 0.000000 5 C 4.641692 2.422146 1.405249 2.765854 0.000000 6 C 4.641750 2.422148 2.765856 1.405250 2.424807 7 C 5.196010 2.812297 2.421579 2.421578 1.407748 8 H 3.242032 2.084088 1.085866 3.304997 2.176118 9 H 3.242174 2.084090 3.304998 1.085866 3.851028 10 H 5.443351 3.392975 2.161294 3.850656 1.085483 11 H 5.443437 3.392976 3.850658 2.161294 3.420606 12 H 6.282566 3.898853 3.413463 3.413464 2.171877 13 Ag 4.343965 6.727653 7.511333 7.511908 8.907158 14 Ag 2.935711 4.956287 6.004807 5.416001 7.276207 15 Ag 2.942701 4.955242 5.995507 5.421370 7.266044 16 Ag 2.942669 4.954831 5.412637 6.002500 6.775246 17 Ag 2.935910 4.956032 5.422951 5.997905 6.786160 18 Ag 4.988439 7.016998 7.727366 7.739775 9.023444 19 Ag 4.987449 7.022866 7.262818 8.190776 8.617488 20 Ag 4.983944 7.027736 7.752801 7.741556 9.052305 21 Ag 4.987406 7.023477 8.190959 7.264203 9.440694 6 7 8 9 10 6 C 0.000000 7 C 1.407747 0.000000 8 H 3.851030 3.417514 0.000000 9 H 2.176116 3.417511 4.163194 0.000000 10 H 3.420604 2.179255 2.508238 4.935291 0.000000 11 H 1.085483 2.179256 4.935293 2.508233 4.339424 12 H 2.171878 1.086556 4.330130 4.330130 2.524374 13 Ag 8.907662 9.539934 7.139180 7.140258 9.584593 14 Ag 6.780585 7.615387 5.984449 4.883856 8.122972 15 Ag 6.782654 7.610347 5.970733 4.897969 8.108838 16 Ag 7.271857 7.609736 4.881295 5.983662 7.309289 17 Ag 7.270147 7.614892 4.897959 5.972459 7.324903 18 Ag 9.034454 9.621708 7.395558 7.418608 9.666224 19 Ag 9.440234 9.631922 6.495975 8.228354 8.972647 20 Ag 9.042333 9.642153 7.428324 7.407435 9.703187 21 Ag 8.619022 9.632993 8.227975 6.497843 10.348920 11 12 13 14 15 11 H 0.000000 12 H 2.524380 0.000000 13 Ag 9.585427 10.626485 0.000000 14 Ag 7.315378 8.668690 2.975959 0.000000 15 Ag 7.321207 8.662781 2.975077 2.837603 0.000000 16 Ag 8.118484 8.662126 2.975067 4.014043 2.839003 17 Ag 8.113501 8.668143 2.976120 2.839619 4.014339 18 Ag 9.684609 10.656357 3.094551 5.031263 2.811645 19 Ag 10.348730 10.667651 3.089043 5.030062 5.029901 20 Ag 9.686528 10.679223 3.078474 2.813783 5.023594 21 Ag 8.974630 10.668838 3.088738 2.813143 2.812832 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837621 0.000000 18 Ag 2.811398 5.031240 0.000000 19 Ag 2.813056 2.812858 4.333946 0.000000 20 Ag 5.023594 2.813949 6.119166 4.323257 0.000000 21 Ag 5.029601 5.030255 4.333892 6.123892 4.323219 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.320730 -0.000837 -0.013481 2 7 0 -4.704439 -0.000639 -0.009226 3 6 0 -5.396541 1.169693 -0.006590 4 6 0 -5.396846 -1.170794 -0.008894 5 6 0 -6.801149 1.212031 -0.003546 6 6 0 -6.801466 -1.212774 -0.005924 7 6 0 -7.516729 -0.000280 -0.003206 8 1 0 -4.806049 2.080969 -0.006923 9 1 0 -4.806594 -2.082223 -0.011022 10 1 0 -7.312721 2.169404 -0.001488 11 1 0 -7.313284 -2.170018 -0.005746 12 1 0 -8.603283 -0.000138 -0.000872 13 47 0 2.023202 0.000317 0.003432 14 47 0 -0.170323 -1.436447 -1.403866 15 47 0 -0.176046 -1.402966 1.433534 16 47 0 -0.176685 1.435840 1.400142 17 47 0 -0.170922 1.402975 -1.437282 18 47 0 1.601288 0.036514 3.068873 19 47 0 1.615350 3.062086 -0.034159 20 47 0 1.631394 -0.035694 -3.049794 21 47 0 1.616863 -3.061379 0.038125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869085 0.0629962 0.0622935 Leave Link 202 at Thu Jul 17 11:09:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.8159639797 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 Thu Jul 17 11:09:42 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= 42538 LenC2= 6800 LenP2D= 27865. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 11:10:08 2008, MaxMem= 1009254400 cpu: 61.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 11:10:19 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 11:10:30 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29902270696 DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29902270696 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.40D-04 OVMax= 6.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1706.29902351518 Delta-E= -0.000000808220 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902351518 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-01 0.952D+00 Coeff: 0.477D-01 0.952D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=1.10D-04 DE=-8.08D-07 OVMax= 1.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.00D+00 E= -1706.29902346731 Delta-E= 0.000000047879 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902351518 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.638D+00 0.387D+00 Coeff: -0.255D-01 0.638D+00 0.387D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=7.39D-05 DE= 4.79D-08 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.04D+00 5.28D-01 E= -1706.29902355936 Delta-E= -0.000000092056 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902355936 IErMin= 4 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.323D+00 0.250D+00 0.445D+00 Coeff: -0.184D-01 0.323D+00 0.250D+00 0.445D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.65D-05 DE=-9.21D-08 OVMax= 3.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.05D+00 5.54D-01 7.04D-01 E= -1706.29902356416 Delta-E= -0.000000004800 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902356416 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.768D-01 0.839D-01 0.235D+00 0.611D+00 Coeff: -0.666D-02 0.768D-01 0.839D-01 0.235D+00 0.611D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=7.93D-06 DE=-4.80D-09 OVMax= 9.36D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.05D+00 5.59D-01 7.72D-01 8.47D-01 E= -1706.29902356234 Delta-E= 0.000000001821 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.29902356416 IErMin= 6 ErrMin= 4.59D-07 ErrMax= 4.59D-07 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.219D-01 0.177D-02 0.476D-01 0.331D+00 0.642D+00 Coeff: 0.109D-03-0.219D-01 0.177D-02 0.476D-01 0.331D+00 0.642D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=2.66D-06 DE= 1.82D-09 OVMax= 9.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.05D+00 5.70D-01 7.91D-01 9.54D-01 CP: 9.02D-01 E= -1706.29902356052 Delta-E= 0.000000001820 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.29902356416 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-03-0.168D-01-0.692D-02 0.347D-02 0.882D-01 0.293D+00 Coeff-Com: 0.639D+00 Coeff: 0.593D-03-0.168D-01-0.692D-02 0.347D-02 0.882D-01 0.293D+00 Coeff: 0.639D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=1.04D-06 DE= 1.82D-09 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.05D+00 5.75D-01 8.03D-01 9.64D-01 CP: 9.47D-01 8.82D-01 E= -1706.29902355982 Delta-E= 0.000000000707 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1706.29902356416 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 6.91D-13 BMatP= 3.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.589D-02-0.332D-02-0.135D-02 0.800D-02 0.711D-01 Coeff-Com: 0.350D+00 0.581D+00 Coeff: 0.288D-03-0.589D-02-0.332D-02-0.135D-02 0.800D-02 0.711D-01 Coeff: 0.350D+00 0.581D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.98D-07 DE= 7.07D-10 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.76D-09 CP: 1.00D+00 1.05D+00 5.75D-01 8.06D-01 9.72D-01 CP: 9.61D-01 9.49D-01 7.72D-01 E= -1706.29902356440 Delta-E= -0.000000004584 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902356440 IErMin= 9 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 6.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.422D-03-0.493D-03-0.147D-02-0.894D-02-0.965D-02 Coeff-Com: 0.692D-01 0.356D+00 0.596D+00 Coeff: 0.569D-04-0.422D-03-0.493D-03-0.147D-02-0.894D-02-0.965D-02 Coeff: 0.692D-01 0.356D+00 0.596D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=1.67D-07 DE=-4.58D-09 OVMax= 5.90D-07 SCF Done: E(RB+HF-LYP) = -1706.29902356 A.U. after 9 cycles Convg = 0.5065D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865167934481D+02 PE=-1.022922293651D+04 EE= 4.476591155515D+03 Leave Link 502 at Thu Jul 17 11:16:30 2008, MaxMem= 1009254400 cpu: 1393.1 (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= 42538 LenC2= 6800 LenP2D= 27865. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 11:17:04 2008, MaxMem= 1009254400 cpu: 91.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 11:17:15 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 11:19:54 2008, MaxMem= 1009254400 cpu: 592.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.50976984D+00-2.47903456D-04-9.44099036D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002777 -0.000108385 -0.000050505 2 7 -0.000001143 0.000009742 -0.000179228 3 6 0.000095501 -0.000002033 0.000127608 4 6 -0.000094970 -0.000002368 0.000127569 5 6 0.000014816 0.000000807 -0.000058963 6 6 -0.000015597 0.000001229 -0.000060038 7 6 0.000000824 -0.000000904 0.000063593 8 1 -0.000015417 0.000000364 0.000000508 9 1 0.000015397 0.000000727 0.000000520 10 1 -0.000006412 0.000000167 0.000000459 11 1 0.000006554 0.000000216 0.000000704 12 1 -0.000000194 0.000000258 -0.000014115 13 47 0.000001762 -0.000013947 0.000019279 14 47 0.000041098 0.000051375 -0.000013526 15 47 -0.000033149 0.000023741 0.000089750 16 47 0.000034753 0.000026008 0.000087603 17 47 -0.000045446 0.000048532 -0.000013420 18 47 -0.000001699 0.000037286 -0.000096941 19 47 0.000084415 -0.000017735 0.000004442 20 47 0.000001081 -0.000035913 -0.000038941 21 47 -0.000084951 -0.000019167 0.000003644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179228 RMS 0.000051516 Leave Link 716 at Thu Jul 17 11:20:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112039 RMS 0.000019651 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 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.50D+00 RLast= 8.59D-03 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00230 0.00465 0.00578 0.01303 0.01458 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02279 0.02655 0.02726 Eigenvalues --- 0.03093 0.04103 0.04493 0.05494 0.05516 Eigenvalues --- 0.05877 0.05927 0.05995 0.06027 0.06250 Eigenvalues --- 0.06324 0.07329 0.07350 0.07651 0.08177 Eigenvalues --- 0.08515 0.09180 0.09392 0.10290 0.10999 Eigenvalues --- 0.11073 0.12203 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.16336 0.22000 0.22090 0.24332 Eigenvalues --- 0.25000 0.35038 0.35068 0.35201 0.35230 Eigenvalues --- 0.36258 0.40791 0.42393 0.44570 0.45753 Eigenvalues --- 0.53631 0.630171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.14977519D-07. Quartic linear search produced a step of 1.19450. Iteration 1 RMS(Cart)= 0.00103521 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50456 0.00001 0.00064 0.00005 0.00069 4.50525 R2 5.54769 0.00002 0.00051 0.00045 0.00096 5.54865 R3 5.56090 -0.00004 0.00220 -0.00048 0.00172 5.56262 R4 5.56084 -0.00004 0.00224 -0.00046 0.00179 5.56262 R5 5.54807 0.00002 0.00045 0.00042 0.00086 5.54893 R6 2.56939 0.00011 0.00025 0.00012 0.00037 2.56977 R7 2.56940 0.00011 0.00025 0.00012 0.00037 2.56977 R8 2.65554 -0.00003 -0.00011 -0.00005 -0.00015 2.65538 R9 2.05199 -0.00001 -0.00003 -0.00002 -0.00005 2.05194 R10 2.65554 -0.00003 -0.00011 -0.00005 -0.00016 2.65538 R11 2.05199 -0.00001 -0.00003 -0.00002 -0.00005 2.05194 R12 2.66026 0.00002 0.00005 0.00002 0.00007 2.66033 R13 2.05127 -0.00001 -0.00001 0.00000 -0.00001 2.05125 R14 2.66026 0.00003 0.00005 0.00002 0.00007 2.66033 R15 2.05127 -0.00001 -0.00001 0.00000 -0.00001 2.05125 R16 2.05329 -0.00001 -0.00004 -0.00002 -0.00006 2.05323 R17 5.62375 -0.00001 0.00200 0.00019 0.00219 5.62594 R18 5.62208 0.00001 0.00230 0.00051 0.00281 5.62490 R19 5.62206 0.00001 0.00231 0.00050 0.00281 5.62487 R20 5.62405 -0.00002 0.00198 0.00018 0.00216 5.62621 R21 5.84785 -0.00006 -0.00450 -0.00200 -0.00650 5.84136 R22 5.83744 0.00006 0.00226 0.00155 0.00382 5.84126 R23 5.81747 -0.00004 -0.00142 -0.00120 -0.00261 5.81486 R24 5.83687 0.00006 0.00226 0.00157 0.00383 5.84069 R25 5.36229 0.00002 -0.00010 -0.00001 -0.00010 5.36219 R26 5.36610 -0.00002 -0.00018 -0.00021 -0.00039 5.36571 R27 5.31728 0.00001 -0.00017 0.00005 -0.00012 5.31716 R28 5.31607 0.00002 -0.00059 0.00017 -0.00042 5.31565 R29 5.36494 0.00001 0.00082 0.00055 0.00137 5.36631 R30 5.31324 0.00004 -0.00121 0.00040 -0.00081 5.31243 R31 5.31548 0.00000 -0.00164 -0.00003 -0.00167 5.31381 R32 5.36233 0.00002 -0.00010 -0.00001 -0.00011 5.36221 R33 5.31277 0.00004 -0.00120 0.00042 -0.00078 5.31199 R34 5.31591 0.00000 -0.00162 -0.00005 -0.00167 5.31423 R35 5.31553 0.00002 -0.00056 0.00018 -0.00038 5.31515 R36 5.31759 0.00001 -0.00019 0.00004 -0.00015 5.31745 A1 2.39408 0.00000 -0.00004 -0.00011 -0.00015 2.39393 A2 2.38616 -0.00001 0.00043 0.00006 0.00049 2.38665 A3 2.38577 -0.00001 0.00045 0.00008 0.00053 2.38630 A4 2.39362 0.00000 0.00000 -0.00009 -0.00010 2.39352 A5 1.50331 0.00001 -0.00041 0.00003 -0.00038 1.50293 A6 1.50337 0.00001 -0.00042 0.00003 -0.00039 1.50299 A7 2.10493 0.00003 0.00013 0.00007 0.00020 2.10513 A8 2.10502 0.00003 0.00013 0.00006 0.00019 2.10521 A9 2.07323 -0.00006 -0.00026 -0.00013 -0.00039 2.07284 A10 2.13498 0.00001 0.00011 0.00005 0.00016 2.13514 A11 2.03258 -0.00001 -0.00013 -0.00007 -0.00020 2.03238 A12 2.11562 0.00000 0.00002 0.00002 0.00005 2.11566 A13 2.13498 0.00001 0.00011 0.00005 0.00016 2.13514 A14 2.03259 -0.00001 -0.00013 -0.00007 -0.00020 2.03238 A15 2.11561 0.00000 0.00002 0.00002 0.00004 2.11566 A16 2.07389 0.00002 0.00007 0.00004 0.00011 2.07400 A17 2.09168 -0.00001 0.00002 -0.00001 0.00001 2.09169 A18 2.11761 -0.00001 -0.00009 -0.00003 -0.00012 2.11750 A19 2.07389 0.00002 0.00007 0.00004 0.00011 2.07400 A20 2.09168 -0.00001 0.00002 -0.00001 0.00001 2.09169 A21 2.11762 -0.00001 -0.00009 -0.00003 -0.00012 2.11750 A22 2.07539 0.00000 -0.00010 -0.00004 -0.00014 2.07525 A23 2.10389 0.00000 0.00005 0.00002 0.00007 2.10397 A24 2.10390 0.00000 0.00005 0.00002 0.00007 2.10397 A25 1.48061 0.00000 -0.00065 -0.00008 -0.00073 1.47988 A26 1.95368 0.00002 -0.00044 0.00017 -0.00027 1.95341 A27 1.95568 0.00000 -0.00096 -0.00022 -0.00118 1.95450 A28 1.48069 0.00000 -0.00067 -0.00009 -0.00076 1.47993 A29 1.95602 -0.00001 -0.00105 -0.00020 -0.00124 1.95477 A30 1.95751 0.00001 -0.00051 0.00005 -0.00046 1.95706 A31 1.95752 0.00001 -0.00051 0.00005 -0.00046 1.95706 A32 1.95600 -0.00001 -0.00105 -0.00020 -0.00124 1.95475 A33 1.95358 0.00002 -0.00044 0.00017 -0.00027 1.95332 A34 1.95587 0.00000 -0.00097 -0.00022 -0.00120 1.95467 A35 1.55326 0.00000 -0.00029 -0.00001 -0.00030 1.55295 A36 2.87721 0.00003 -0.00055 0.00034 -0.00021 2.87699 A37 1.55333 0.00000 -0.00031 -0.00002 -0.00033 1.55300 A38 1.55352 0.00001 -0.00003 0.00000 -0.00002 1.55349 A39 2.87724 -0.00001 -0.00189 -0.00044 -0.00233 2.87490 A40 1.55360 0.00001 -0.00001 0.00001 -0.00001 1.55359 A41 1.65074 -0.00001 0.00073 -0.00003 0.00069 1.65143 A42 2.09744 0.00001 0.00004 0.00015 0.00020 2.09763 A43 2.10024 -0.00002 0.00002 -0.00022 -0.00020 2.10004 A44 1.57076 0.00000 0.00008 0.00007 0.00015 1.57091 A45 2.18993 0.00000 -0.00027 -0.00019 -0.00046 2.18946 A46 2.19413 0.00001 0.00044 0.00032 0.00076 2.19490 A47 1.75239 0.00000 0.00033 0.00004 0.00037 1.75276 A48 1.64852 0.00000 0.00034 0.00008 0.00042 1.64894 A49 2.09760 0.00000 0.00008 -0.00005 0.00003 2.09763 A50 2.09617 0.00001 -0.00018 0.00014 -0.00005 2.09612 A51 1.57083 0.00000 -0.00008 -0.00007 -0.00015 1.57069 A52 2.19735 -0.00003 -0.00097 -0.00054 -0.00152 2.19583 A53 2.19427 0.00001 0.00048 0.00026 0.00074 2.19500 A54 1.75938 -0.00002 -0.00020 -0.00020 -0.00040 1.75898 A55 1.64853 0.00000 0.00033 0.00008 0.00041 1.64895 A56 2.09777 0.00000 0.00006 -0.00006 0.00000 2.09777 A57 2.09608 0.00001 -0.00020 0.00014 -0.00006 2.09602 A58 1.57098 0.00000 -0.00011 -0.00008 -0.00018 1.57079 A59 2.19435 0.00001 0.00047 0.00026 0.00074 2.19508 A60 2.19749 -0.00003 -0.00098 -0.00055 -0.00153 2.19596 A61 1.75942 -0.00002 -0.00018 -0.00019 -0.00037 1.75905 A62 1.65060 -0.00001 0.00074 -0.00003 0.00072 1.65132 A63 2.10032 -0.00002 0.00004 -0.00022 -0.00018 2.10014 A64 2.09721 0.00001 0.00007 0.00017 0.00024 2.09745 A65 1.57061 0.00000 0.00011 0.00008 0.00018 1.57079 A66 2.19418 0.00001 0.00045 0.00032 0.00077 2.19495 A67 2.18980 0.00000 -0.00026 -0.00019 -0.00045 2.18935 A68 1.75246 0.00001 0.00031 0.00003 0.00034 1.75280 D1 -2.37471 0.00001 -0.00014 0.00003 -0.00011 -2.37482 D2 0.76730 0.00001 0.00017 0.00013 0.00030 0.76761 D3 2.33786 0.00000 -0.00003 0.00007 0.00004 2.33791 D4 -0.80331 0.00000 0.00028 0.00018 0.00046 -0.80285 D5 0.77740 0.00000 -0.00047 -0.00044 -0.00091 0.77649 D6 -2.36377 0.00000 -0.00016 -0.00034 -0.00050 -2.36426 D7 -0.79225 -0.00001 -0.00043 -0.00043 -0.00086 -0.79311 D8 2.34977 -0.00001 -0.00012 -0.00033 -0.00045 2.34932 D9 -3.13597 0.00000 -0.00038 -0.00015 -0.00053 -3.13650 D10 2.05331 0.00002 -0.00019 0.00024 0.00005 2.05336 D11 -2.03756 0.00001 0.00042 0.00022 0.00065 -2.03691 D12 -0.00161 0.00001 -0.00015 0.00017 0.00002 -0.00159 D13 -1.09551 0.00002 0.00004 0.00056 0.00060 -1.09491 D14 1.09680 0.00002 0.00065 0.00055 0.00120 1.09800 D15 -3.13545 0.00000 -0.00042 -0.00017 -0.00058 -3.13603 D16 -2.03445 -0.00002 -0.00155 -0.00074 -0.00229 -2.03675 D17 2.04953 -0.00001 -0.00111 -0.00052 -0.00163 2.04790 D18 -0.00168 0.00001 -0.00015 0.00018 0.00003 -0.00165 D19 1.09931 -0.00002 -0.00128 -0.00040 -0.00168 1.09764 D20 -1.09989 0.00000 -0.00084 -0.00017 -0.00101 -1.10090 D21 3.13603 0.00000 0.00037 0.00015 0.00052 3.13655 D22 2.03500 0.00002 0.00151 0.00072 0.00223 2.03723 D23 -2.04882 0.00001 0.00106 0.00050 0.00156 -2.04726 D24 0.00161 -0.00001 0.00015 -0.00017 -0.00002 0.00159 D25 -1.09942 0.00002 0.00129 0.00040 0.00169 -1.09773 D26 1.09994 0.00000 0.00084 0.00018 0.00102 1.10096 D27 3.13538 0.00000 0.00042 0.00017 0.00059 3.13598 D28 2.03690 -0.00001 -0.00039 -0.00021 -0.00059 2.03631 D29 -2.05401 -0.00002 0.00024 -0.00021 0.00003 -2.05399 D30 0.00168 -0.00001 0.00015 -0.00018 -0.00003 0.00165 D31 -1.09680 -0.00002 -0.00067 -0.00055 -0.00122 -1.09802 D32 1.09547 -0.00002 -0.00004 -0.00056 -0.00060 1.09487 D33 -3.14118 0.00000 0.00032 0.00009 0.00041 -3.14077 D34 0.00038 0.00000 0.00033 0.00009 0.00042 0.00080 D35 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 D36 3.14156 0.00000 0.00002 -0.00001 0.00001 3.14157 D37 3.14118 0.00000 -0.00033 -0.00007 -0.00041 3.14077 D38 -0.00038 0.00000 -0.00033 -0.00010 -0.00043 -0.00081 D39 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 D40 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D41 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14156 D44 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D45 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 D46 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D47 3.14156 0.00000 0.00002 -0.00001 0.00001 3.14157 D48 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D49 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D50 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D51 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D52 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 D53 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D54 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D55 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D56 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 D57 0.00159 -0.00001 0.00015 -0.00017 -0.00002 0.00157 D58 0.85812 0.00000 -0.00003 -0.00002 -0.00006 0.85806 D59 -0.85591 0.00000 0.00096 0.00001 0.00097 -0.85494 D60 0.00166 -0.00001 0.00014 -0.00017 -0.00003 0.00163 D61 0.85878 0.00000 -0.00036 -0.00029 -0.00065 0.85812 D62 -0.85752 -0.00001 0.00040 -0.00023 0.00017 -0.85735 D63 -0.00159 0.00001 -0.00015 0.00017 0.00002 -0.00157 D64 0.85750 0.00001 -0.00039 0.00023 -0.00016 0.85733 D65 -0.85889 0.00000 0.00036 0.00029 0.00064 -0.85824 D66 -0.00166 0.00001 -0.00014 0.00018 0.00003 -0.00163 D67 -0.85839 0.00000 0.00005 0.00004 0.00009 -0.85830 D68 0.85577 0.00000 -0.00097 -0.00001 -0.00098 0.85479 D69 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D70 -0.89779 -0.00002 -0.00020 -0.00024 -0.00044 -0.89823 D71 0.90264 0.00001 0.00021 0.00020 0.00041 0.90305 D72 0.00484 -0.00001 0.00002 -0.00004 -0.00001 0.00482 D73 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D74 0.90038 -0.00001 -0.00053 -0.00014 -0.00068 0.89970 D75 -0.90038 0.00001 0.00057 0.00016 0.00073 -0.89965 D76 0.00001 0.00000 0.00003 0.00001 0.00004 0.00005 D77 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D78 -0.90048 0.00001 0.00029 0.00016 0.00046 -0.90003 D79 0.90059 0.00000 -0.00026 -0.00015 -0.00041 0.90019 D80 0.00012 0.00000 0.00003 0.00001 0.00004 0.00016 D81 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D82 -0.90241 -0.00001 -0.00026 -0.00022 -0.00048 -0.90289 D83 0.89807 0.00002 0.00015 0.00022 0.00037 0.89844 D84 -0.00435 0.00001 -0.00009 0.00000 -0.00009 -0.00444 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006941 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-6.537819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 11:20:16 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000373 0.023385 -0.149310 2 7 0 -0.000270 0.000998 2.234663 3 6 0 1.170068 -0.006891 2.927103 4 6 0 -1.170489 -0.005100 2.927319 5 6 0 1.212292 -0.021103 4.331563 6 6 0 -1.212476 -0.019251 4.331788 7 6 0 -0.000031 -0.027411 5.047167 8 1 0 2.081343 -0.001653 2.336679 9 1 0 -2.081867 0.001548 2.337068 10 1 0 2.169614 -0.027023 4.843186 11 1 0 -2.169711 -0.023704 4.843588 12 1 0 0.000061 -0.038402 6.133634 13 47 0 0.000805 0.041858 -4.495853 14 47 0 -1.436547 1.430372 -2.289208 15 47 0 -1.402170 -1.406913 -2.306637 16 47 0 1.437345 -1.372207 -2.305731 17 47 0 1.402653 1.465088 -2.288294 18 47 0 0.038363 -3.023511 -4.099519 19 47 0 3.064084 0.077043 -4.083849 20 47 0 -0.036606 3.090295 -4.078576 21 47 0 -3.062399 0.001843 -4.085991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.384078 0.000000 3 C 3.291680 1.359862 0.000000 4 C 3.291752 1.359861 2.340558 0.000000 5 C 4.642279 2.422351 1.405167 2.765828 0.000000 6 C 4.642332 2.422351 2.765829 1.405168 2.424768 7 C 5.196725 2.812648 2.421617 2.421616 1.407784 8 H 3.242578 2.084113 1.085841 3.305039 2.176049 9 H 3.242711 2.084115 3.305041 1.085841 3.850975 10 H 5.443932 3.393165 2.161220 3.850625 1.085476 11 H 5.444013 3.393166 3.850626 2.161221 3.420544 12 H 6.283248 3.899170 3.413467 3.413466 2.171926 13 Ag 4.346583 6.730640 7.514641 7.515160 8.910384 14 Ag 2.936217 4.956956 6.005836 5.416966 7.277207 15 Ag 2.943612 4.956909 5.997374 5.423380 7.267846 16 Ag 2.943614 4.956572 5.414617 6.004548 6.777153 17 Ag 2.936366 4.956702 5.424130 5.998761 6.787305 18 Ag 4.988911 7.019331 7.730081 7.742647 9.026390 19 Ag 4.987422 7.022795 7.262767 8.191144 8.617304 20 Ag 4.984614 7.028660 7.754235 7.742721 9.053783 21 Ag 4.987377 7.023340 8.191296 7.264013 9.440801 6 7 8 9 10 6 C 0.000000 7 C 1.407784 0.000000 8 H 3.850976 3.417533 0.000000 9 H 2.176047 3.417531 4.163212 0.000000 10 H 3.420544 2.179213 2.508189 4.935234 0.000000 11 H 1.085476 2.179213 4.935235 2.508186 4.339326 12 H 2.171926 1.086523 4.330122 4.330119 2.524351 13 Ag 8.910838 9.543272 7.142411 7.143386 9.587811 14 Ag 6.781534 7.616502 5.985405 4.884712 8.124004 15 Ag 6.784561 7.612322 5.972437 4.899974 8.110592 16 Ag 7.273837 7.611809 4.883147 5.985620 7.311139 17 Ag 7.271015 7.616040 4.899217 5.973091 7.326161 18 Ag 9.037539 9.624965 7.397976 7.421321 9.669185 19 Ag 9.440402 9.631987 6.495780 8.228894 8.972339 20 Ag 9.043571 9.643683 7.429761 7.408370 9.704788 21 Ag 8.618681 9.632940 8.228535 6.497471 10.349154 11 12 13 14 15 11 H 0.000000 12 H 2.524350 0.000000 13 Ag 9.588566 10.629790 0.000000 14 Ag 7.316328 8.669799 2.977119 0.000000 15 Ag 7.323121 8.664713 2.976566 2.837547 0.000000 16 Ag 8.120473 8.664162 2.976552 4.014222 2.839728 17 Ag 8.114311 8.669292 2.977260 2.839413 4.014445 18 Ag 9.687806 10.659726 3.091114 5.028883 2.811219 19 Ag 10.349005 10.667640 3.091062 5.030697 5.030710 20 Ag 9.687732 10.680793 3.077090 2.813719 5.022889 21 Ag 8.974125 10.668693 3.090762 2.812920 2.811949 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837561 0.000000 18 Ag 2.810984 5.028852 0.000000 19 Ag 2.812172 2.812657 4.332283 0.000000 20 Ag 5.022891 2.813871 6.114302 4.323655 0.000000 21 Ag 5.030411 5.030854 4.332168 6.126945 4.323657 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.321510 -0.000744 -0.012398 2 7 0 -4.705584 -0.000563 -0.008452 3 6 0 -5.398024 1.169797 -0.004996 4 6 0 -5.398307 -1.170758 -0.008636 5 6 0 -6.802551 1.212066 -0.001616 6 6 0 -6.802845 -1.212699 -0.005383 7 6 0 -7.518224 -0.000232 -0.001799 8 1 0 -4.807546 2.081052 -0.004948 9 1 0 -4.808054 -2.082155 -0.011437 10 1 0 -7.314171 2.169404 0.001102 11 1 0 -7.314697 -2.169917 -0.005644 12 1 0 -8.604744 -0.000105 0.000787 13 47 0 2.025047 0.000272 0.002752 14 47 0 -0.170841 -1.435894 -1.403923 15 47 0 -0.175359 -1.403757 1.433438 16 47 0 -0.175899 1.435785 1.400967 17 47 0 -0.171389 1.403332 -1.436405 18 47 0 1.605014 0.035428 3.064993 19 47 0 1.613433 3.063595 -0.033201 20 47 0 1.631361 -0.034717 -3.048850 21 47 0 1.614782 -3.062946 0.037178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869243 0.0630026 0.0622585 Leave Link 202 at Thu Jul 17 11:20:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.6106540623 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 Thu Jul 17 11:20:38 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= 42538 LenC2= 6800 LenP2D= 27863. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 11:21:04 2008, MaxMem= 1009254400 cpu: 61.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 11:21:15 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 11:21:26 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29902261054 DIIS: error= 7.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29902261054 IErMin= 1 ErrMin= 7.19D-05 ErrMax= 7.19D-05 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 8.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.56D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 E= -1706.29902449324 Delta-E= -0.000001882700 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902449324 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 8.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01 0.956D+00 Coeff: 0.442D-01 0.956D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=1.81D-04 DE=-1.88D-06 OVMax= 2.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 1.01D+00 E= -1706.29902438802 Delta-E= 0.000000105224 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902449324 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 5.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.644D+00 0.383D+00 Coeff: -0.275D-01 0.644D+00 0.383D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.14D-04 DE= 1.05D-07 OVMax= 2.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.05D+00 5.67D-01 E= -1706.29902459722 Delta-E= -0.000000209197 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902459722 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 5.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.310D+00 0.240D+00 0.469D+00 Coeff: -0.185D-01 0.310D+00 0.240D+00 0.469D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=2.74D-05 DE=-2.09D-07 OVMax= 7.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.63D-07 CP: 1.00D+00 1.05D+00 5.78D-01 7.52D-01 E= -1706.29902461055 Delta-E= -0.000000013334 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902461055 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 9.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-02 0.736D-01 0.839D-01 0.265D+00 0.584D+00 Coeff: -0.691D-02 0.736D-01 0.839D-01 0.265D+00 0.584D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.43D-05 DE=-1.33D-08 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.06D+00 5.93D-01 8.47D-01 8.40D-01 E= -1706.29902461167 Delta-E= -0.000000001120 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29902461167 IErMin= 6 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.297D-01 0.289D-03 0.579D-01 0.322D+00 0.650D+00 Coeff: 0.488D-03-0.297D-01 0.289D-03 0.579D-01 0.322D+00 0.650D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=5.03D-06 DE=-1.12D-09 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.06D+00 6.09D-01 8.67D-01 9.56D-01 CP: 8.85D-01 E= -1706.29902461038 Delta-E= 0.000000001292 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29902461167 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 9.50D-12 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-03-0.197D-01-0.643D-02 0.981D-02 0.912D-01 0.300D+00 Coeff-Com: 0.624D+00 Coeff: 0.727D-03-0.197D-01-0.643D-02 0.981D-02 0.912D-01 0.300D+00 Coeff: 0.624D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=2.39D-06 DE= 1.29D-09 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.06D+00 6.14D-01 8.83D-01 9.54D-01 CP: 9.51D-01 8.73D-01 E= -1706.29902460867 Delta-E= 0.000000001706 Rises=F Damp=F DIIS: error= 9.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.29902461167 IErMin= 8 ErrMin= 9.83D-08 ErrMax= 9.83D-08 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 9.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.657D-02-0.359D-02-0.218D-02-0.211D-03 0.647D-01 Coeff-Com: 0.393D+00 0.554D+00 Coeff: 0.349D-03-0.657D-02-0.359D-02-0.218D-02-0.211D-03 0.647D-01 Coeff: 0.393D+00 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=6.69D-07 DE= 1.71D-09 OVMax= 2.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.06D+00 6.15D-01 8.86D-01 9.64D-01 CP: 9.57D-01 9.66D-01 7.11D-01 E= -1706.29902461219 Delta-E= -0.000000003519 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902461219 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-04-0.535D-03-0.586D-03-0.149D-02-0.943D-02-0.910D-02 Coeff-Com: 0.110D+00 0.312D+00 0.599D+00 Coeff: 0.708D-04-0.535D-03-0.586D-03-0.149D-02-0.943D-02-0.910D-02 Coeff: 0.110D+00 0.312D+00 0.599D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=2.77D-07 DE=-3.52D-09 OVMax= 1.13D-06 SCF Done: E(RB+HF-LYP) = -1706.29902461 A.U. after 9 cycles Convg = 0.7789D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865161238585D+02 PE=-1.022881348124D+04 EE= 4.476387678702D+03 Leave Link 502 at Thu Jul 17 11:27:32 2008, MaxMem= 1009254400 cpu: 1414.5 (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= 42538 LenC2= 6800 LenP2D= 27863. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 11:28:07 2008, MaxMem= 1009254400 cpu: 98.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 11:28:18 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 11:30:55 2008, MaxMem= 1009254400 cpu: 585.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.50970733D+00-2.22079414D-04-2.80751641D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002703 -0.000117509 -0.000097961 2 7 0.000000072 -0.000000631 0.000033086 3 6 -0.000024601 0.000001574 -0.000039141 4 6 0.000023766 0.000002346 -0.000039098 5 6 -0.000009712 -0.000000157 0.000027959 6 6 0.000010061 -0.000000429 0.000028148 7 6 -0.000000244 0.000001028 -0.000028275 8 1 0.000004707 -0.000000260 -0.000001973 9 1 -0.000004606 -0.000000308 -0.000002022 10 1 0.000003313 0.000000137 -0.000003912 11 1 -0.000003340 0.000000299 -0.000003960 12 1 0.000000078 0.000000238 0.000005453 13 47 0.000001632 -0.000011347 0.000112291 14 47 0.000036789 0.000018283 -0.000011129 15 47 0.000022331 0.000064708 0.000132093 16 47 -0.000021868 0.000065772 0.000130453 17 47 -0.000039183 0.000015768 -0.000011503 18 47 -0.000001204 -0.000005312 -0.000141218 19 47 0.000117302 0.000003080 -0.000015268 20 47 0.000000917 -0.000037870 -0.000057491 21 47 -0.000118912 0.000000588 -0.000016532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141218 RMS 0.000047976 Leave Link 716 at Thu Jul 17 11:31:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075687 RMS 0.000018579 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 3 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.60D+00 RLast= 1.35D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00229 0.00317 0.00582 0.01160 0.01303 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02278 0.02654 0.02726 Eigenvalues --- 0.03081 0.04103 0.04496 0.05353 0.05515 Eigenvalues --- 0.05702 0.05949 0.06026 0.06092 0.06250 Eigenvalues --- 0.06301 0.07328 0.07369 0.07721 0.08143 Eigenvalues --- 0.08500 0.08519 0.09390 0.09651 0.11044 Eigenvalues --- 0.11073 0.12204 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.16463 0.22000 0.22117 0.25000 Eigenvalues --- 0.25639 0.35038 0.35073 0.35201 0.35245 Eigenvalues --- 0.36304 0.40791 0.42468 0.44570 0.46124 Eigenvalues --- 0.53630 0.697791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22477767D-06. Quartic linear search produced a step of 0.78683. Iteration 1 RMS(Cart)= 0.00118207 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50525 -0.00002 0.00054 0.00016 0.00070 4.50596 R2 5.54865 0.00000 0.00075 0.00089 0.00164 5.55029 R3 5.56262 -0.00008 0.00135 -0.00101 0.00034 5.56296 R4 5.56262 -0.00008 0.00140 -0.00099 0.00042 5.56304 R5 5.54893 0.00000 0.00068 0.00085 0.00153 5.55046 R6 2.56977 -0.00003 0.00029 0.00020 0.00049 2.57026 R7 2.56977 -0.00003 0.00029 0.00019 0.00049 2.57025 R8 2.65538 0.00001 -0.00012 -0.00008 -0.00020 2.65518 R9 2.05194 0.00001 -0.00004 -0.00003 -0.00007 2.05188 R10 2.65538 0.00001 -0.00012 -0.00008 -0.00020 2.65518 R11 2.05194 0.00000 -0.00004 -0.00003 -0.00007 2.05188 R12 2.66033 -0.00001 0.00005 0.00003 0.00009 2.66041 R13 2.05125 0.00000 -0.00001 -0.00001 -0.00002 2.05123 R14 2.66033 -0.00001 0.00006 0.00003 0.00009 2.66042 R15 2.05125 0.00000 -0.00001 -0.00001 -0.00002 2.05123 R16 2.05323 0.00001 -0.00005 -0.00003 -0.00008 2.05315 R17 5.62594 -0.00003 0.00172 -0.00008 0.00164 5.62758 R18 5.62490 -0.00001 0.00221 0.00031 0.00252 5.62742 R19 5.62487 -0.00001 0.00221 0.00028 0.00249 5.62736 R20 5.62621 -0.00003 0.00170 -0.00010 0.00160 5.62780 R21 5.84136 -0.00006 -0.00511 -0.00293 -0.00805 5.83331 R22 5.84126 0.00007 0.00300 0.00213 0.00514 5.84640 R23 5.81486 -0.00004 -0.00206 -0.00187 -0.00393 5.81093 R24 5.84069 0.00007 0.00301 0.00216 0.00517 5.84586 R25 5.36219 0.00001 -0.00008 0.00016 0.00008 5.36227 R26 5.36571 -0.00001 -0.00031 -0.00026 -0.00057 5.36514 R27 5.31716 0.00002 -0.00009 0.00012 0.00002 5.31718 R28 5.31565 0.00002 -0.00033 0.00034 0.00001 5.31566 R29 5.36631 -0.00001 0.00108 0.00102 0.00209 5.36840 R30 5.31243 0.00007 -0.00063 0.00058 -0.00005 5.31238 R31 5.31381 0.00003 -0.00131 -0.00013 -0.00144 5.31237 R32 5.36221 0.00001 -0.00009 0.00016 0.00007 5.36228 R33 5.31199 0.00007 -0.00062 0.00060 -0.00001 5.31198 R34 5.31423 0.00003 -0.00131 -0.00016 -0.00148 5.31276 R35 5.31515 0.00002 -0.00030 0.00036 0.00006 5.31521 R36 5.31745 0.00002 -0.00012 0.00010 -0.00002 5.31743 A1 2.39393 0.00000 -0.00012 -0.00016 -0.00028 2.39366 A2 2.38665 -0.00001 0.00038 0.00003 0.00041 2.38706 A3 2.38630 -0.00001 0.00042 0.00005 0.00046 2.38676 A4 2.39352 0.00000 -0.00008 -0.00014 -0.00022 2.39331 A5 1.50293 0.00001 -0.00030 0.00012 -0.00018 1.50275 A6 1.50299 0.00001 -0.00030 0.00012 -0.00019 1.50280 A7 2.10513 -0.00001 0.00015 0.00010 0.00026 2.10539 A8 2.10521 -0.00001 0.00015 0.00010 0.00025 2.10546 A9 2.07284 0.00002 -0.00030 -0.00020 -0.00051 2.07233 A10 2.13514 -0.00001 0.00012 0.00008 0.00020 2.13535 A11 2.03238 0.00000 -0.00016 -0.00011 -0.00027 2.03212 A12 2.11566 0.00000 0.00004 0.00003 0.00006 2.11572 A13 2.13514 -0.00001 0.00012 0.00008 0.00020 2.13535 A14 2.03238 0.00000 -0.00016 -0.00011 -0.00026 2.03212 A15 2.11566 0.00000 0.00003 0.00003 0.00006 2.11572 A16 2.07400 -0.00001 0.00008 0.00006 0.00014 2.07414 A17 2.09169 0.00000 0.00001 0.00000 0.00000 2.09169 A18 2.11750 0.00001 -0.00009 -0.00005 -0.00014 2.11736 A19 2.07400 -0.00001 0.00008 0.00006 0.00014 2.07414 A20 2.09169 0.00000 0.00001 0.00000 0.00001 2.09170 A21 2.11750 0.00001 -0.00009 -0.00005 -0.00015 2.11735 A22 2.07525 0.00000 -0.00011 -0.00007 -0.00018 2.07507 A23 2.10397 0.00000 0.00006 0.00004 0.00010 2.10406 A24 2.10397 0.00000 0.00005 0.00003 0.00009 2.10405 A25 1.47988 0.00001 -0.00057 0.00006 -0.00051 1.47937 A26 1.95341 0.00003 -0.00021 0.00040 0.00018 1.95359 A27 1.95450 0.00000 -0.00093 -0.00018 -0.00111 1.95339 A28 1.47993 0.00001 -0.00060 0.00005 -0.00054 1.47939 A29 1.95477 0.00000 -0.00098 -0.00012 -0.00110 1.95368 A30 1.95706 0.00002 -0.00036 0.00024 -0.00012 1.95694 A31 1.95706 0.00002 -0.00036 0.00024 -0.00011 1.95695 A32 1.95475 0.00000 -0.00098 -0.00012 -0.00110 1.95366 A33 1.95332 0.00003 -0.00021 0.00041 0.00019 1.95351 A34 1.95467 0.00000 -0.00094 -0.00018 -0.00113 1.95355 A35 1.55295 0.00000 -0.00024 0.00001 -0.00023 1.55272 A36 2.87699 0.00004 -0.00017 0.00073 0.00056 2.87756 A37 1.55300 0.00000 -0.00026 -0.00001 -0.00027 1.55273 A38 1.55349 0.00000 -0.00002 0.00004 0.00002 1.55352 A39 2.87490 0.00000 -0.00184 -0.00042 -0.00226 2.87265 A40 1.55359 0.00000 -0.00001 0.00004 0.00004 1.55363 A41 1.65143 -0.00001 0.00055 -0.00024 0.00031 1.65174 A42 2.09763 0.00001 0.00016 0.00027 0.00043 2.09806 A43 2.10004 -0.00002 -0.00015 -0.00047 -0.00063 2.09942 A44 1.57091 0.00000 0.00011 0.00011 0.00023 1.57114 A45 2.18946 -0.00001 -0.00036 -0.00032 -0.00069 2.18878 A46 2.19490 0.00002 0.00060 0.00044 0.00104 2.19593 A47 1.75276 0.00000 0.00029 0.00001 0.00030 1.75306 A48 1.64894 0.00000 0.00033 0.00006 0.00039 1.64933 A49 2.09763 0.00001 0.00002 -0.00016 -0.00014 2.09749 A50 2.09612 0.00001 -0.00004 0.00029 0.00025 2.09637 A51 1.57069 0.00000 -0.00012 -0.00011 -0.00023 1.57046 A52 2.19583 -0.00002 -0.00119 -0.00078 -0.00198 2.19385 A53 2.19500 0.00001 0.00058 0.00035 0.00093 2.19594 A54 1.75898 -0.00002 -0.00031 -0.00027 -0.00058 1.75840 A55 1.64895 0.00000 0.00033 0.00006 0.00038 1.64933 A56 2.09777 0.00000 0.00000 -0.00018 -0.00018 2.09759 A57 2.09602 0.00001 -0.00005 0.00029 0.00024 2.09625 A58 1.57079 0.00000 -0.00014 -0.00012 -0.00027 1.57053 A59 2.19508 0.00001 0.00058 0.00036 0.00094 2.19602 A60 2.19596 -0.00002 -0.00120 -0.00078 -0.00199 2.19397 A61 1.75905 -0.00002 -0.00029 -0.00026 -0.00055 1.75850 A62 1.65132 -0.00001 0.00057 -0.00022 0.00034 1.65166 A63 2.10014 -0.00002 -0.00014 -0.00047 -0.00061 2.09953 A64 2.09745 0.00001 0.00019 0.00029 0.00048 2.09793 A65 1.57079 0.00000 0.00014 0.00013 0.00027 1.57106 A66 2.19495 0.00002 0.00061 0.00044 0.00105 2.19600 A67 2.18935 -0.00001 -0.00035 -0.00032 -0.00067 2.18868 A68 1.75280 0.00000 0.00027 0.00000 0.00027 1.75308 D1 -2.37482 0.00001 -0.00009 0.00021 0.00012 -2.37470 D2 0.76761 0.00001 0.00024 0.00024 0.00048 0.76808 D3 2.33791 0.00000 0.00003 0.00027 0.00030 2.33821 D4 -0.80285 0.00000 0.00036 0.00030 0.00066 -0.80219 D5 0.77649 0.00000 -0.00072 -0.00054 -0.00126 0.77524 D6 -2.36426 0.00000 -0.00039 -0.00051 -0.00090 -2.36516 D7 -0.79311 -0.00001 -0.00068 -0.00053 -0.00120 -0.79431 D8 2.34932 -0.00001 -0.00035 -0.00050 -0.00085 2.34847 D9 -3.13650 0.00000 -0.00042 -0.00016 -0.00057 -3.13707 D10 2.05336 0.00002 0.00004 0.00052 0.00056 2.05393 D11 -2.03691 0.00002 0.00051 0.00031 0.00082 -2.03609 D12 -0.00159 0.00001 0.00002 0.00036 0.00038 -0.00121 D13 -1.09491 0.00003 0.00048 0.00104 0.00152 -1.09339 D14 1.09800 0.00002 0.00094 0.00083 0.00177 1.09977 D15 -3.13603 0.00000 -0.00046 -0.00018 -0.00064 -3.13666 D16 -2.03675 -0.00002 -0.00180 -0.00097 -0.00277 -2.03952 D17 2.04790 -0.00001 -0.00128 -0.00067 -0.00195 2.04595 D18 -0.00165 0.00001 0.00002 0.00037 0.00039 -0.00126 D19 1.09764 -0.00002 -0.00132 -0.00043 -0.00175 1.09589 D20 -1.10090 0.00000 -0.00080 -0.00013 -0.00093 -1.10183 D21 3.13655 0.00000 0.00041 0.00015 0.00056 3.13711 D22 2.03723 0.00002 0.00175 0.00094 0.00270 2.03993 D23 -2.04726 0.00001 0.00123 0.00065 0.00188 -2.04538 D24 0.00159 -0.00001 -0.00002 -0.00036 -0.00038 0.00121 D25 -1.09773 0.00002 0.00133 0.00043 0.00176 -1.09597 D26 1.10096 0.00000 0.00080 0.00014 0.00094 1.10190 D27 3.13598 0.00000 0.00047 0.00018 0.00065 3.13662 D28 2.03631 -0.00002 -0.00047 -0.00029 -0.00076 2.03555 D29 -2.05399 -0.00002 0.00002 -0.00049 -0.00047 -2.05446 D30 0.00165 -0.00001 -0.00002 -0.00037 -0.00039 0.00126 D31 -1.09802 -0.00002 -0.00096 -0.00084 -0.00180 -1.09981 D32 1.09487 -0.00003 -0.00047 -0.00104 -0.00151 1.09337 D33 -3.14077 0.00000 0.00032 0.00005 0.00037 -3.14040 D34 0.00080 0.00000 0.00033 0.00005 0.00038 0.00118 D35 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D36 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D37 3.14077 0.00000 -0.00032 -0.00006 -0.00037 3.14040 D38 -0.00081 0.00000 -0.00034 -0.00005 -0.00039 -0.00120 D39 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D40 -3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14157 D41 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D44 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D45 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D46 -3.14157 0.00000 0.00000 0.00001 0.00000 -3.14157 D47 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14158 D48 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 D49 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 D50 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D51 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D54 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D55 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D56 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D57 0.00157 -0.00001 -0.00002 -0.00036 -0.00037 0.00120 D58 0.85806 0.00001 -0.00005 -0.00006 -0.00010 0.85796 D59 -0.85494 -0.00001 0.00077 -0.00017 0.00060 -0.85434 D60 0.00163 -0.00001 -0.00002 -0.00036 -0.00038 0.00124 D61 0.85812 0.00000 -0.00051 -0.00042 -0.00094 0.85719 D62 -0.85735 -0.00002 0.00014 -0.00053 -0.00039 -0.85774 D63 -0.00157 0.00001 0.00002 0.00036 0.00037 -0.00119 D64 0.85733 0.00002 -0.00013 0.00053 0.00040 0.85774 D65 -0.85824 0.00000 0.00051 0.00042 0.00092 -0.85732 D66 -0.00163 0.00001 0.00002 0.00036 0.00039 -0.00125 D67 -0.85830 -0.00001 0.00007 0.00008 0.00015 -0.85815 D68 0.85479 0.00001 -0.00077 0.00017 -0.00060 0.85420 D69 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D70 -0.89823 -0.00002 -0.00034 -0.00029 -0.00064 -0.89886 D71 0.90305 0.00001 0.00032 0.00033 0.00065 0.90369 D72 0.00482 -0.00002 -0.00001 0.00004 0.00003 0.00485 D73 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D74 0.89970 0.00000 -0.00053 -0.00025 -0.00078 0.89892 D75 -0.89965 0.00000 0.00058 0.00027 0.00084 -0.89880 D76 0.00005 0.00000 0.00003 0.00001 0.00004 0.00009 D77 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D78 -0.90003 0.00001 0.00036 0.00022 0.00059 -0.89944 D79 0.90019 -0.00001 -0.00032 -0.00021 -0.00053 0.89966 D80 0.00016 0.00000 0.00003 0.00001 0.00004 0.00020 D81 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D82 -0.90289 -0.00001 -0.00038 -0.00036 -0.00073 -0.90362 D83 0.89844 0.00002 0.00029 0.00026 0.00055 0.89899 D84 -0.00444 0.00001 -0.00007 -0.00009 -0.00016 -0.00461 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007508 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-8.844525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 11:31:17 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000291 0.022420 -0.149383 2 7 0 -0.000233 0.000946 2.234970 3 6 0 1.170135 -0.007155 2.927864 4 6 0 -1.170514 -0.004832 2.928029 5 6 0 1.212253 -0.021280 4.332223 6 6 0 -1.212462 -0.018885 4.332394 7 6 0 -0.000060 -0.027273 5.047936 8 1 0 2.081388 -0.002141 2.337468 9 1 0 -2.081842 0.002009 2.337767 10 1 0 2.169528 -0.027375 4.843912 11 1 0 -2.169672 -0.023080 4.844223 12 1 0 0.000002 -0.038196 6.134360 13 47 0 0.000786 0.041770 -4.497824 14 47 0 -1.436546 1.430168 -2.289920 15 47 0 -1.402547 -1.407166 -2.307132 16 47 0 1.438074 -1.372172 -2.306321 17 47 0 1.402350 1.465147 -2.289041 18 47 0 0.038567 -3.019538 -4.103307 19 47 0 3.066304 0.076795 -4.082067 20 47 0 -0.036888 3.088204 -4.081277 21 47 0 -3.064644 0.000897 -4.084082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.384450 0.000000 3 C 3.292449 1.360121 0.000000 4 C 3.292511 1.360118 2.340650 0.000000 5 C 4.642949 2.422620 1.405062 2.765793 0.000000 6 C 4.642994 2.422619 2.765793 1.405061 2.424717 7 C 5.197557 2.813108 2.421666 2.421667 1.407829 8 H 3.243212 2.084146 1.085806 3.305093 2.175962 9 H 3.243330 2.084146 3.305095 1.085806 3.850904 10 H 5.444593 3.393412 2.161120 3.850584 1.085467 11 H 5.444666 3.393412 3.850584 2.161122 3.420463 12 H 6.284035 3.899587 3.413472 3.413470 2.171989 13 Ag 4.348484 6.732918 7.517354 7.517806 8.912988 14 Ag 2.937087 4.957852 6.007158 5.418209 7.278435 15 Ag 2.943793 4.957817 5.998659 5.424693 7.269037 16 Ag 2.943834 4.957570 5.415879 6.006061 6.778360 17 Ag 2.937176 4.957600 5.425651 5.999858 6.788722 18 Ag 4.988841 7.021294 7.732545 7.745322 9.029134 19 Ag 4.987280 7.022418 7.262343 8.191382 8.616693 20 Ag 4.985996 7.030468 7.756687 7.744827 9.056281 21 Ag 4.987241 7.022893 8.191508 7.263433 9.440685 6 7 8 9 10 6 C 0.000000 7 C 1.407832 0.000000 8 H 3.850904 3.417557 0.000000 9 H 2.175958 3.417556 4.163232 0.000000 10 H 3.420465 2.179160 2.508120 4.935157 0.000000 11 H 1.085467 2.179159 4.935157 2.508119 4.339203 12 H 2.171986 1.086479 4.330110 4.330105 2.524325 13 Ag 8.913383 9.546010 7.145072 7.145924 9.590425 14 Ag 6.782699 7.617857 5.986659 4.885851 8.125254 15 Ag 6.785777 7.613679 5.973626 4.901256 8.111780 16 Ag 7.275250 7.613283 4.884221 5.987131 7.312273 17 Ag 7.272070 7.617434 4.900879 5.973921 7.327701 18 Ag 9.040467 9.628104 7.400093 7.423835 9.671958 19 Ag 9.440347 9.631738 6.495131 8.229415 8.971520 20 Ag 9.045763 9.646246 7.432201 7.410166 9.707425 21 Ag 8.617890 9.632560 8.229092 6.496618 10.349224 11 12 13 14 15 11 H 0.000000 12 H 2.524315 0.000000 13 Ag 9.591087 10.632485 0.000000 14 Ag 7.317472 8.671116 2.977988 0.000000 15 Ag 7.324347 8.666026 2.977900 2.837591 0.000000 16 Ag 8.121955 8.665600 2.977871 4.014575 2.840836 17 Ag 8.115271 8.670658 2.978104 2.839112 4.014718 18 Ag 9.690891 10.663006 3.086856 5.026352 2.811191 19 Ag 10.349110 10.667278 3.093781 5.031805 5.032212 20 Ag 9.689861 10.683397 3.075011 2.813731 5.022048 21 Ag 8.973081 10.668183 3.093496 2.812924 2.811185 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837596 0.000000 18 Ag 2.810978 5.026318 0.000000 19 Ag 2.811390 2.812686 4.330695 0.000000 20 Ag 5.022044 2.813863 6.108248 4.324163 0.000000 21 Ag 5.031920 5.031922 4.330510 6.131418 4.324209 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.322069 -0.000642 -0.011481 2 7 0 -4.706517 -0.000488 -0.008431 3 6 0 -5.399404 1.169904 -0.004194 4 6 0 -5.399649 -1.170740 -0.009499 5 6 0 -6.803829 1.212077 -0.000867 6 6 0 -6.804082 -1.212633 -0.006352 7 6 0 -7.519617 -0.000206 -0.001949 8 1 0 -4.808949 2.081133 -0.003485 9 1 0 -4.809390 -2.082089 -0.012940 10 1 0 -7.315510 2.169370 0.002493 11 1 0 -7.315968 -2.169822 -0.007331 12 1 0 -8.606093 -0.000102 0.000579 13 47 0 2.026392 0.000236 0.002771 14 47 0 -0.170778 -1.435213 -1.404476 15 47 0 -0.175489 -1.404828 1.432948 16 47 0 -0.175912 1.435835 1.401566 17 47 0 -0.171268 1.403725 -1.435845 18 47 0 1.608233 0.034139 3.060985 19 47 0 1.611046 3.065817 -0.031561 20 47 0 1.633395 -0.033538 -3.046836 21 47 0 1.612218 -3.065223 0.036542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869356 0.0630163 0.0622174 Leave Link 202 at Thu Jul 17 11:31:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3259.3873445930 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 Thu Jul 17 11:31:39 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= 42538 LenC2= 6799 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 11:32:04 2008, MaxMem= 1009254400 cpu: 56.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 11:32:15 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 11:32:26 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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29902333798 DIIS: error= 9.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29902333798 IErMin= 1 ErrMin= 9.80D-05 ErrMax= 9.80D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=6.09D-04 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 E= -1706.29902590034 Delta-E= -0.000002562366 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902590034 IErMin= 2 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01 0.963D+00 Coeff: 0.373D-01 0.963D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=2.06D-04 DE=-2.56D-06 OVMax= 3.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.61D-06 CP: 1.00D+00 1.03D+00 E= -1706.29902578453 Delta-E= 0.000000115817 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902590034 IErMin= 2 ErrMin= 2.66D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.649D+00 0.380D+00 Coeff: -0.297D-01 0.649D+00 0.380D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.46D-04 DE= 1.16D-07 OVMax= 3.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.06D+00 6.21D-01 E= -1706.29902603985 Delta-E= -0.000000255329 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902603985 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.285D+00 0.224D+00 0.510D+00 Coeff: -0.177D-01 0.285D+00 0.224D+00 0.510D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=3.23D-05 DE=-2.55D-07 OVMax= 1.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.06D+00 6.14D-01 8.33D-01 E= -1706.29902605308 Delta-E= -0.000000013230 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902605308 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.667D-01 0.833D-01 0.317D+00 0.539D+00 Coeff: -0.684D-02 0.667D-01 0.833D-01 0.317D+00 0.539D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=1.89D-05 DE=-1.32D-08 OVMax= 2.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.07D+00 6.41D-01 9.40D-01 7.80D-01 E= -1706.29902605497 Delta-E= -0.000000001890 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29902605497 IErMin= 6 ErrMin= 8.09D-07 ErrMax= 8.09D-07 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-03-0.338D-01 0.240D-02 0.856D-01 0.301D+00 0.644D+00 Coeff: 0.615D-03-0.338D-01 0.240D-02 0.856D-01 0.301D+00 0.644D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=6.40D-06 DE=-1.89D-09 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.07D+00 6.63D-01 9.61D-01 8.96D-01 CP: 8.51D-01 E= -1706.29902605549 Delta-E= -0.000000000515 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29902605549 IErMin= 7 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-03-0.238D-01-0.449D-02 0.287D-01 0.111D+00 0.344D+00 Coeff-Com: 0.544D+00 Coeff: 0.845D-03-0.238D-01-0.449D-02 0.287D-01 0.111D+00 0.344D+00 Coeff: 0.544D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=2.63D-06 DE=-5.15D-10 OVMax= 4.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.07D+00 6.66D-01 9.79D-01 8.86D-01 CP: 9.33D-01 8.42D-01 E= -1706.29902605358 Delta-E= 0.000000001913 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29902605549 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.673D-02-0.359D-02-0.292D-02-0.958D-02 0.540D-01 Coeff-Com: 0.354D+00 0.614D+00 Coeff: 0.383D-03-0.673D-02-0.359D-02-0.292D-02-0.958D-02 0.540D-01 Coeff: 0.354D+00 0.614D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=9.34D-07 DE= 1.91D-09 OVMax= 2.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.07D+00 6.69D-01 9.83D-01 8.94D-01 CP: 9.43D-01 9.59D-01 7.56D-01 E= -1706.29902605786 Delta-E= -0.000000004280 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902605786 IErMin= 9 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-04-0.467D-03-0.615D-03-0.179D-02-0.999D-02-0.110D-01 Coeff-Com: 0.105D+00 0.297D+00 0.622D+00 Coeff: 0.733D-04-0.467D-03-0.615D-03-0.179D-02-0.999D-02-0.110D-01 Coeff: 0.105D+00 0.297D+00 0.622D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=3.48D-07 DE=-4.28D-09 OVMax= 1.46D-06 SCF Done: E(RB+HF-LYP) = -1706.29902606 A.U. after 9 cycles Convg = 0.9078D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865152762535D+02 PE=-1.022836799701D+04 EE= 4.476166350109D+03 Leave Link 502 at Thu Jul 17 11:38:30 2008, MaxMem= 1009254400 cpu: 1408.0 (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= 42538 LenC2= 6799 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 11:39:06 2008, MaxMem= 1009254400 cpu: 98.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 11:39:17 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 11:41:56 2008, MaxMem= 1009254400 cpu: 593.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.50989030D+00-2.03790596D-04-9.34047275D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002261 -0.000102404 -0.000127059 2 7 0.000001504 -0.000008463 0.000321239 3 6 -0.000183566 0.000004641 -0.000254838 4 6 0.000181128 0.000004380 -0.000254786 5 6 -0.000040523 0.000000246 0.000138216 6 6 0.000042308 0.000000369 0.000140144 7 6 -0.000001638 0.000001063 -0.000146851 8 1 0.000032107 -0.000001644 -0.000005724 9 1 -0.000031876 -0.000001575 -0.000005836 10 1 0.000016052 0.000000106 -0.000008676 11 1 -0.000016293 0.000000338 -0.000009114 12 1 0.000000428 0.000000006 0.000031214 13 47 0.000001321 -0.000017285 0.000188266 14 47 0.000017508 -0.000029328 -0.000009563 15 47 0.000085549 0.000100186 0.000145763 16 47 -0.000086496 0.000099077 0.000145101 17 47 -0.000017374 -0.000030906 -0.000010375 18 47 -0.000000824 -0.000023983 -0.000166381 19 47 0.000139100 0.000025612 -0.000018481 20 47 0.000000776 -0.000042353 -0.000072436 21 47 -0.000141452 0.000021918 -0.000019826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321239 RMS 0.000096418 Leave Link 716 at Thu Jul 17 11:42:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221797 RMS 0.000035677 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.63D+00 RLast= 1.59D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00160 0.00232 0.00583 0.00943 0.01303 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02279 0.02654 0.02717 Eigenvalues --- 0.03023 0.04013 0.04105 0.04499 0.05513 Eigenvalues --- 0.05639 0.05944 0.06025 0.06181 0.06249 Eigenvalues --- 0.06295 0.06827 0.07327 0.07381 0.08139 Eigenvalues --- 0.08516 0.08592 0.09389 0.09527 0.11073 Eigenvalues --- 0.11123 0.12205 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.16561 0.22000 0.22132 0.25000 Eigenvalues --- 0.27511 0.35038 0.35079 0.35201 0.35267 Eigenvalues --- 0.36393 0.40791 0.42640 0.44570 0.46567 Eigenvalues --- 0.53630 1.041241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40811027D-06. Quartic linear search produced a step of 1.91240. Iteration 1 RMS(Cart)= 0.00326454 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50596 -0.00006 0.00134 -0.00012 0.00123 4.50718 R2 5.55029 -0.00002 0.00314 0.00083 0.00397 5.55426 R3 5.56296 -0.00010 0.00066 -0.00117 -0.00052 5.56245 R4 5.56304 -0.00010 0.00079 -0.00112 -0.00032 5.56272 R5 5.55046 -0.00002 0.00293 0.00073 0.00366 5.55412 R6 2.57026 -0.00022 0.00093 0.00021 0.00114 2.57140 R7 2.57025 -0.00022 0.00093 0.00021 0.00113 2.57139 R8 2.65518 0.00007 -0.00038 -0.00008 -0.00046 2.65472 R9 2.05188 0.00003 -0.00013 -0.00003 -0.00015 2.05172 R10 2.65518 0.00007 -0.00038 -0.00008 -0.00047 2.65472 R11 2.05188 0.00003 -0.00013 -0.00003 -0.00015 2.05172 R12 2.66041 -0.00005 0.00016 0.00003 0.00020 2.66061 R13 2.05123 0.00001 -0.00003 -0.00001 -0.00004 2.05119 R14 2.66042 -0.00006 0.00017 0.00003 0.00021 2.66062 R15 2.05123 0.00001 -0.00003 -0.00001 -0.00004 2.05119 R16 2.05315 0.00003 -0.00016 -0.00003 -0.00019 2.05296 R17 5.62758 -0.00005 0.00314 0.00083 0.00396 5.63155 R18 5.62742 -0.00004 0.00482 0.00145 0.00627 5.63369 R19 5.62736 -0.00004 0.00477 0.00142 0.00619 5.63355 R20 5.62780 -0.00005 0.00305 0.00079 0.00384 5.63164 R21 5.83331 -0.00005 -0.01539 -0.00754 -0.02295 5.81037 R22 5.84640 0.00009 0.00983 0.00505 0.01487 5.86127 R23 5.81093 -0.00005 -0.00752 -0.00435 -0.01187 5.79905 R24 5.84586 0.00009 0.00988 0.00508 0.01496 5.86082 R25 5.36227 -0.00001 0.00016 -0.00054 -0.00038 5.36189 R26 5.36514 0.00000 -0.00109 -0.00037 -0.00147 5.36368 R27 5.31718 0.00003 0.00004 0.00024 0.00029 5.31747 R28 5.31566 0.00001 0.00001 -0.00002 0.00000 5.31565 R29 5.36840 -0.00003 0.00401 0.00112 0.00511 5.37351 R30 5.31238 0.00008 -0.00010 0.00107 0.00098 5.31336 R31 5.31237 0.00005 -0.00276 -0.00008 -0.00284 5.30953 R32 5.36228 -0.00001 0.00013 -0.00055 -0.00042 5.36186 R33 5.31198 0.00008 -0.00002 0.00112 0.00111 5.31308 R34 5.31276 0.00005 -0.00283 -0.00012 -0.00295 5.30981 R35 5.31521 0.00001 0.00011 0.00001 0.00012 5.31533 R36 5.31743 0.00003 -0.00003 0.00022 0.00019 5.31762 A1 2.39366 -0.00001 -0.00053 -0.00033 -0.00086 2.39280 A2 2.38706 -0.00001 0.00078 0.00025 0.00103 2.38809 A3 2.38676 -0.00001 0.00089 0.00030 0.00119 2.38795 A4 2.39331 -0.00001 -0.00041 -0.00028 -0.00069 2.39262 A5 1.50275 0.00001 -0.00035 0.00003 -0.00032 1.50243 A6 1.50280 0.00001 -0.00036 0.00003 -0.00033 1.50247 A7 2.10539 -0.00006 0.00049 0.00011 0.00060 2.10599 A8 2.10546 -0.00006 0.00048 0.00010 0.00057 2.10604 A9 2.07233 0.00011 -0.00097 -0.00020 -0.00118 2.07116 A10 2.13535 -0.00003 0.00039 0.00008 0.00047 2.13582 A11 2.03212 0.00003 -0.00051 -0.00011 -0.00062 2.03150 A12 2.11572 0.00000 0.00012 0.00003 0.00015 2.11587 A13 2.13535 -0.00003 0.00039 0.00008 0.00047 2.13582 A14 2.03212 0.00003 -0.00051 -0.00011 -0.00062 2.03150 A15 2.11572 0.00000 0.00011 0.00003 0.00014 2.11586 A16 2.07414 -0.00004 0.00027 0.00006 0.00033 2.07447 A17 2.09169 0.00000 0.00001 -0.00001 0.00000 2.09169 A18 2.11736 0.00003 -0.00027 -0.00005 -0.00032 2.11703 A19 2.07414 -0.00004 0.00027 0.00006 0.00033 2.07447 A20 2.09170 0.00000 0.00001 -0.00001 0.00001 2.09170 A21 2.11735 0.00003 -0.00028 -0.00005 -0.00034 2.11701 A22 2.07507 0.00001 -0.00035 -0.00007 -0.00042 2.07464 A23 2.10406 -0.00001 0.00018 0.00004 0.00022 2.10428 A24 2.10405 -0.00001 0.00017 0.00003 0.00020 2.10426 A25 1.47937 0.00001 -0.00098 -0.00038 -0.00135 1.47801 A26 1.95359 0.00003 0.00035 0.00053 0.00087 1.95446 A27 1.95339 0.00001 -0.00212 -0.00082 -0.00293 1.95046 A28 1.47939 0.00001 -0.00104 -0.00041 -0.00144 1.47794 A29 1.95368 0.00001 -0.00210 -0.00072 -0.00282 1.95085 A30 1.95694 0.00002 -0.00023 0.00009 -0.00014 1.95680 A31 1.95695 0.00002 -0.00022 0.00010 -0.00012 1.95682 A32 1.95366 0.00001 -0.00210 -0.00072 -0.00281 1.95085 A33 1.95351 0.00003 0.00037 0.00054 0.00090 1.95441 A34 1.95355 0.00001 -0.00215 -0.00083 -0.00298 1.95056 A35 1.55272 0.00001 -0.00044 0.00003 -0.00040 1.55232 A36 2.87756 0.00005 0.00108 0.00113 0.00219 2.87975 A37 1.55273 0.00001 -0.00051 0.00000 -0.00051 1.55222 A38 1.55352 0.00000 0.00004 -0.00008 -0.00004 1.55348 A39 2.87265 0.00001 -0.00431 -0.00160 -0.00591 2.86674 A40 1.55363 0.00000 0.00007 -0.00007 0.00001 1.55363 A41 1.65174 -0.00002 0.00059 0.00004 0.00064 1.65238 A42 2.09806 0.00001 0.00082 0.00036 0.00117 2.09923 A43 2.09942 -0.00001 -0.00120 -0.00041 -0.00161 2.09780 A44 1.57114 0.00000 0.00043 0.00012 0.00056 1.57169 A45 2.18878 -0.00001 -0.00131 -0.00077 -0.00208 2.18669 A46 2.19593 0.00002 0.00198 0.00106 0.00303 2.19896 A47 1.75306 0.00000 0.00057 0.00002 0.00060 1.75366 A48 1.64933 0.00000 0.00075 0.00031 0.00105 1.65038 A49 2.09749 0.00001 -0.00027 0.00003 -0.00025 2.09723 A50 2.09637 0.00000 0.00048 0.00026 0.00074 2.09711 A51 1.57046 0.00000 -0.00044 -0.00012 -0.00056 1.56989 A52 2.19385 -0.00002 -0.00378 -0.00181 -0.00559 2.18827 A53 2.19594 0.00002 0.00178 0.00090 0.00268 2.19862 A54 1.75840 -0.00001 -0.00112 -0.00073 -0.00183 1.75656 A55 1.64933 0.00000 0.00073 0.00030 0.00103 1.65036 A56 2.09759 0.00001 -0.00034 0.00000 -0.00035 2.09723 A57 2.09625 0.00000 0.00045 0.00024 0.00069 2.09694 A58 1.57053 0.00000 -0.00051 -0.00015 -0.00066 1.56986 A59 2.19602 0.00002 0.00180 0.00091 0.00270 2.19872 A60 2.19397 -0.00002 -0.00380 -0.00182 -0.00562 2.18835 A61 1.75850 -0.00001 -0.00105 -0.00070 -0.00172 1.75678 A62 1.65166 -0.00002 0.00065 0.00007 0.00072 1.65239 A63 2.09953 -0.00001 -0.00117 -0.00039 -0.00157 2.09796 A64 2.09793 0.00001 0.00091 0.00040 0.00130 2.09923 A65 1.57106 0.00000 0.00052 0.00016 0.00067 1.57173 A66 2.19600 0.00002 0.00201 0.00107 0.00307 2.19907 A67 2.18868 -0.00001 -0.00129 -0.00076 -0.00204 2.18664 A68 1.75308 0.00000 0.00052 0.00000 0.00053 1.75360 D1 -2.37470 0.00000 0.00024 0.00011 0.00034 -2.37436 D2 0.76808 0.00000 0.00092 0.00029 0.00120 0.76928 D3 2.33821 0.00000 0.00058 0.00033 0.00091 2.33911 D4 -0.80219 0.00000 0.00126 0.00050 0.00176 -0.80043 D5 0.77524 0.00000 -0.00241 -0.00108 -0.00349 0.77175 D6 -2.36516 0.00000 -0.00173 -0.00090 -0.00263 -2.36780 D7 -0.79431 0.00000 -0.00230 -0.00097 -0.00327 -0.79759 D8 2.34847 -0.00001 -0.00162 -0.00080 -0.00242 2.34605 D9 -3.13707 0.00000 -0.00110 -0.00046 -0.00155 -3.13863 D10 2.05393 0.00002 0.00108 0.00084 0.00192 2.05585 D11 -2.03609 0.00002 0.00157 0.00083 0.00240 -2.03369 D12 -0.00121 0.00001 0.00072 0.00036 0.00108 -0.00013 D13 -1.09339 0.00003 0.00290 0.00166 0.00456 -1.08884 D14 1.09977 0.00002 0.00339 0.00165 0.00503 1.10480 D15 -3.13666 0.00000 -0.00122 -0.00052 -0.00174 -3.13840 D16 -2.03952 -0.00002 -0.00530 -0.00260 -0.00790 -2.04742 D17 2.04595 -0.00002 -0.00373 -0.00174 -0.00548 2.04047 D18 -0.00126 0.00001 0.00074 0.00037 0.00111 -0.00015 D19 1.09589 -0.00002 -0.00334 -0.00171 -0.00505 1.09083 D20 -1.10183 -0.00001 -0.00177 -0.00086 -0.00263 -1.10446 D21 3.13711 0.00000 0.00108 0.00045 0.00153 3.13864 D22 2.03993 0.00002 0.00516 0.00253 0.00769 2.04762 D23 -2.04538 0.00002 0.00359 0.00168 0.00527 -2.04011 D24 0.00121 -0.00001 -0.00072 -0.00036 -0.00108 0.00013 D25 -1.09597 0.00002 0.00336 0.00172 0.00508 -1.09089 D26 1.10190 0.00001 0.00179 0.00087 0.00266 1.10456 D27 3.13662 0.00000 0.00124 0.00053 0.00176 3.13838 D28 2.03555 -0.00002 -0.00145 -0.00077 -0.00222 2.03334 D29 -2.05446 -0.00002 -0.00090 -0.00076 -0.00166 -2.05612 D30 0.00126 -0.00001 -0.00074 -0.00037 -0.00111 0.00015 D31 -1.09981 -0.00002 -0.00343 -0.00166 -0.00509 -1.10490 D32 1.09337 -0.00003 -0.00288 -0.00166 -0.00454 1.08883 D33 -3.14040 0.00000 0.00071 0.00016 0.00087 -3.13954 D34 0.00118 0.00000 0.00073 0.00017 0.00090 0.00207 D35 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00005 D36 -3.14159 0.00000 0.00006 0.00000 0.00006 -3.14153 D37 3.14040 0.00000 -0.00072 -0.00015 -0.00087 3.13953 D38 -0.00120 0.00000 -0.00074 -0.00019 -0.00092 -0.00212 D39 -0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00006 D40 3.14157 0.00000 -0.00007 -0.00001 -0.00009 3.14148 D41 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 -3.14157 0.00000 -0.00004 0.00000 -0.00003 3.14158 D44 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 D45 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 D46 -3.14157 0.00000 0.00000 -0.00002 -0.00001 -3.14158 D47 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D48 0.00002 0.00000 0.00003 0.00002 0.00005 0.00007 D49 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 D50 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D51 -3.14159 0.00000 -0.00002 -0.00001 -0.00003 3.14157 D52 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D53 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D54 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D55 -3.14159 0.00000 0.00002 0.00002 0.00004 -3.14155 D56 0.00001 0.00000 0.00003 0.00000 0.00003 0.00004 D57 0.00120 -0.00001 -0.00072 -0.00036 -0.00107 0.00013 D58 0.85796 0.00001 -0.00020 0.00014 -0.00006 0.85790 D59 -0.85434 -0.00001 0.00114 0.00024 0.00137 -0.85297 D60 0.00124 -0.00001 -0.00074 -0.00037 -0.00110 0.00014 D61 0.85719 -0.00001 -0.00179 -0.00093 -0.00271 0.85448 D62 -0.85774 -0.00002 -0.00075 -0.00054 -0.00128 -0.85902 D63 -0.00119 0.00001 0.00071 0.00035 0.00107 -0.00013 D64 0.85774 0.00002 0.00077 0.00055 0.00131 0.85905 D65 -0.85732 0.00001 0.00177 0.00092 0.00268 -0.85464 D66 -0.00125 0.00001 0.00074 0.00037 0.00110 -0.00014 D67 -0.85815 -0.00001 0.00029 -0.00010 0.00020 -0.85795 D68 0.85420 0.00001 -0.00114 -0.00024 -0.00137 0.85283 D69 -0.00002 0.00000 -0.00004 -0.00002 -0.00006 -0.00008 D70 -0.89886 -0.00003 -0.00122 -0.00095 -0.00214 -0.90101 D71 0.90369 0.00001 0.00123 0.00061 0.00183 0.90553 D72 0.00485 -0.00002 0.00006 -0.00032 -0.00025 0.00460 D73 0.00002 0.00000 0.00004 0.00002 0.00006 0.00008 D74 0.89892 0.00000 -0.00150 -0.00041 -0.00191 0.89701 D75 -0.89880 0.00000 0.00161 0.00045 0.00207 -0.89673 D76 0.00009 0.00000 0.00007 0.00003 0.00010 0.00019 D77 0.00002 0.00000 0.00004 0.00002 0.00006 0.00008 D78 -0.89944 0.00001 0.00112 0.00058 0.00171 -0.89773 D79 0.89966 -0.00001 -0.00101 -0.00053 -0.00154 0.89812 D80 0.00020 0.00000 0.00007 0.00003 0.00011 0.00030 D81 -0.00002 0.00000 -0.00004 -0.00002 -0.00006 -0.00008 D82 -0.90362 -0.00001 -0.00140 -0.00068 -0.00207 -0.90569 D83 0.89899 0.00003 0.00105 0.00087 0.00190 0.90089 D84 -0.00461 0.00002 -0.00031 0.00021 -0.00011 -0.00472 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020965 0.001800 NO RMS Displacement 0.003263 0.001200 NO Predicted change in Energy=-2.325664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 11:42:18 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000059 0.019627 -0.149487 2 7 0 -0.000126 0.000618 2.235536 3 6 0 1.170306 -0.008031 2.929500 4 6 0 -1.170562 -0.004192 2.929518 5 6 0 1.212158 -0.021770 4.333628 6 6 0 -1.212436 -0.017805 4.333643 7 6 0 -0.000142 -0.026790 5.049576 8 1 0 2.081513 -0.003738 2.339178 9 1 0 -2.081765 0.003138 2.339218 10 1 0 2.169319 -0.028320 4.845476 11 1 0 -2.169597 -0.021206 4.845522 12 1 0 -0.000164 -0.037412 6.135903 13 47 0 0.000735 0.041393 -4.502286 14 47 0 -1.436583 1.429476 -2.291345 15 47 0 -1.403393 -1.407671 -2.307677 16 47 0 1.439922 -1.371848 -2.307127 17 47 0 1.401528 1.465216 -2.290566 18 47 0 0.039153 -3.008444 -4.113861 19 47 0 3.072832 0.076528 -4.076579 20 47 0 -0.037696 3.081884 -4.088736 21 47 0 -3.071256 -0.001388 -4.078243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.385099 0.000000 3 C 3.294038 1.360725 0.000000 4 C 3.294074 1.360719 2.340871 0.000000 5 C 4.644298 2.423246 1.404819 2.765716 0.000000 6 C 4.644321 2.423239 2.765713 1.404815 2.424597 7 C 5.199271 2.814174 2.421781 2.421784 1.407934 8 H 3.244525 2.084222 1.085725 3.305223 2.175761 9 H 3.244599 2.084221 3.305226 1.085725 3.850743 10 H 5.445930 3.393982 2.160880 3.850491 1.085444 11 H 5.445978 3.393981 3.850489 2.160886 3.420278 12 H 6.285649 3.900552 3.413485 3.413478 2.172133 13 Ag 4.352853 6.737945 7.523416 7.523678 8.918795 14 Ag 2.939188 4.959606 6.009952 5.420663 7.280948 15 Ag 2.943520 4.959155 6.000912 5.426986 7.271091 16 Ag 2.943664 4.959152 5.418022 6.008957 6.780429 17 Ag 2.939114 4.959363 5.428905 6.002007 6.791682 18 Ag 4.988688 7.026438 7.738922 7.752299 9.036384 19 Ag 4.986777 7.020800 7.260297 8.191356 8.614137 20 Ag 4.989641 7.035058 7.762892 7.750042 9.062617 21 Ag 4.986764 7.021086 8.191420 7.260948 9.439683 6 7 8 9 10 6 C 0.000000 7 C 1.407940 0.000000 8 H 3.850739 3.417613 0.000000 9 H 2.175754 3.417615 4.163284 0.000000 10 H 3.420285 2.179041 2.507956 4.934981 0.000000 11 H 1.085444 2.179037 4.934977 2.507961 4.338922 12 H 2.172125 1.086378 4.330085 4.330072 2.524270 13 Ag 8.919021 9.552106 7.151035 7.151534 9.596263 14 Ag 6.784934 7.620577 5.989394 4.888027 8.127848 15 Ag 6.787881 7.616109 5.975689 4.903489 8.113845 16 Ag 7.277930 7.616039 4.885849 5.990107 7.314152 17 Ag 7.274085 7.620266 4.904563 5.975441 7.330979 18 Ag 9.048244 9.636409 7.405485 7.430353 9.679280 19 Ag 9.439506 9.630190 6.492388 8.230292 8.968300 20 Ag 9.051219 9.652669 7.438427 7.414545 9.714136 21 Ag 8.614831 9.630653 8.230087 6.493298 10.348773 11 12 13 14 15 11 H 0.000000 12 H 2.524239 0.000000 13 Ag 9.596654 10.638480 0.000000 14 Ag 7.319607 8.673728 2.980086 0.000000 15 Ag 7.326500 8.668373 2.981220 2.837388 0.000000 16 Ag 8.124854 8.668294 2.981146 4.015214 2.843541 17 Ag 8.117027 8.673408 2.980134 2.838336 4.015141 18 Ag 9.699108 10.671749 3.074713 5.019412 2.811710 19 Ag 10.348744 10.665415 3.101652 5.035112 5.036711 20 Ag 9.695109 10.689933 3.068727 2.813886 5.019304 21 Ag 8.969223 10.665912 3.101414 2.812922 2.809681 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.837373 0.000000 18 Ag 2.811563 5.019373 0.000000 19 Ag 2.809831 2.812749 4.326853 0.000000 20 Ag 5.019285 2.813965 6.090865 4.325240 0.000000 21 Ag 5.036441 5.035128 4.326465 6.144582 4.325408 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.323303 -0.000361 -0.008903 2 7 0 -4.708402 -0.000286 -0.008377 3 6 0 -5.402342 1.170176 -0.002176 4 6 0 -5.402472 -1.170675 -0.011876 5 6 0 -6.806532 1.212106 0.000786 6 6 0 -6.806663 -1.212470 -0.009249 7 6 0 -7.522571 -0.000146 -0.002777 8 1 0 -4.811949 2.081345 0.000387 9 1 0 -4.812187 -2.081903 -0.016913 10 1 0 -7.318357 2.169288 0.005766 11 1 0 -7.318610 -2.169596 -0.012212 12 1 0 -8.608947 -0.000108 -0.000575 13 47 0 2.029533 0.000140 0.003065 14 47 0 -0.170671 -1.433522 -1.405704 15 47 0 -0.176324 -1.407436 1.431559 16 47 0 -0.176425 1.435960 1.402852 17 47 0 -0.171002 1.404669 -1.434343 18 47 0 1.617487 0.030955 3.049887 19 47 0 1.604297 3.072350 -0.027676 20 47 0 1.639556 -0.030647 -3.040626 21 47 0 1.604986 -3.071914 0.034867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869692 0.0630661 0.0621077 Leave Link 202 at Thu Jul 17 11:42:29 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3258.9174325230 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 Thu Jul 17 11:42:40 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= 42538 LenC2= 6799 LenP2D= 27866. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 11:43:06 2008, MaxMem= 1009254400 cpu: 61.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 11:43:17 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13373.9562218914 Leave Link 401 at Thu Jul 17 11:43:45 2008, MaxMem= 1009254400 cpu: 68.8 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29900909928 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29900909928 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 8.25D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=1.80D-03 OVMax= 4.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.67D-05 CP: 1.00D+00 E= -1706.29902851062 Delta-E= -0.000019411342 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29902851062 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01 0.982D+00 Coeff: 0.175D-01 0.982D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=5.73D-04 DE=-1.94D-05 OVMax= 9.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 1.04D+00 E= -1706.29902786389 Delta-E= 0.000000646729 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29902851062 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.53D-07 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: -0.301D-01 0.652D+00 0.378D+00 Coeff-En: 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.138D-01 0.638D+00 0.375D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=3.52D-04 DE= 6.47D-07 OVMax= 9.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.93D-06 CP: 1.00D+00 1.06D+00 6.20D-01 E= -1706.29902950194 Delta-E= -0.000001638049 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29902950194 IErMin= 4 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.248D+00 0.220D+00 0.548D+00 Coeff: -0.160D-01 0.248D+00 0.220D+00 0.548D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=8.74D-05 DE=-1.64D-06 OVMax= 3.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.07D+00 6.20D-01 9.00D-01 E= -1706.29902957468 Delta-E= -0.000000072744 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29902957468 IErMin= 5 ErrMin= 6.74D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.528D-01 0.910D-01 0.363D+00 0.500D+00 Coeff: -0.637D-02 0.528D-01 0.910D-01 0.363D+00 0.500D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=5.63D-05 DE=-7.27D-08 OVMax= 6.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.07D+00 6.57D-01 9.95D-01 7.50D-01 E= -1706.29902959471 Delta-E= -0.000000020022 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29902959471 IErMin= 6 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-03-0.397D-01 0.829D-02 0.108D+00 0.271D+00 0.652D+00 Coeff: 0.799D-03-0.397D-01 0.829D-02 0.108D+00 0.271D+00 0.652D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=1.78D-05 DE=-2.00D-08 OVMax= 5.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.07D+00 6.81D-01 1.02D+00 8.49D-01 CP: 8.55D-01 E= -1706.29902959656 Delta-E= -0.000000001857 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29902959656 IErMin= 7 ErrMin= 7.89D-07 ErrMax= 7.89D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.255D-01-0.113D-02 0.380D-01 0.943D-01 0.339D+00 Coeff-Com: 0.554D+00 Coeff: 0.879D-03-0.255D-01-0.113D-02 0.380D-01 0.943D-01 0.339D+00 Coeff: 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=7.44D-06 DE=-1.86D-09 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.57D-08 CP: 1.00D+00 1.07D+00 6.85D-01 1.04D+00 8.38D-01 CP: 9.45D-01 8.38D-01 E= -1706.29902959678 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29902959678 IErMin= 8 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.635D-02-0.288D-02-0.286D-02-0.137D-01 0.467D-01 Coeff-Com: 0.374D+00 0.605D+00 Coeff: 0.364D-03-0.635D-02-0.288D-02-0.286D-02-0.137D-01 0.467D-01 Coeff: 0.374D+00 0.605D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=2.72D-06 DE=-2.13D-10 OVMax= 6.72D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.07D+00 6.88D-01 1.04D+00 8.45D-01 CP: 9.52D-01 9.75D-01 7.04D-01 E= -1706.29902959843 Delta-E= -0.000000001650 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29902959843 IErMin= 9 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-04-0.312D-03-0.600D-03-0.226D-02-0.108D-01-0.129D-01 Coeff-Com: 0.120D+00 0.306D+00 0.601D+00 Coeff: 0.685D-04-0.312D-03-0.600D-03-0.226D-02-0.108D-01-0.129D-01 Coeff: 0.120D+00 0.306D+00 0.601D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.02D-06 DE=-1.65D-09 OVMax= 3.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.07D+00 6.88D-01 1.04D+00 8.49D-01 CP: 9.54D-01 9.77D-01 7.99D-01 7.18D-01 E= -1706.29902959805 Delta-E= 0.000000000378 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29902959843 IErMin=10 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 9.47D-13 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.669D-03-0.508D-04-0.166D-02-0.660D-02-0.164D-01 Coeff-Com: 0.275D-01 0.120D+00 0.405D+00 0.471D+00 Coeff: -0.116D-05 0.669D-03-0.508D-04-0.166D-02-0.660D-02-0.164D-01 Coeff: 0.275D-01 0.120D+00 0.405D+00 0.471D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=3.63D-07 DE= 3.78D-10 OVMax= 6.51D-07 SCF Done: E(RB+HF-LYP) = -1706.29902960 A.U. after 10 cycles Convg = 0.9632D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865132918245D+02 PE=-1.022743045187D+04 EE= 4.475700697927D+03 Leave Link 502 at Thu Jul 17 11:50:40 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= 42538 LenC2= 6799 LenP2D= 27866. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 11:51:15 2008, MaxMem= 1009254400 cpu: 97.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 11:51:26 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 11:54:04 2008, MaxMem= 1009254400 cpu: 587.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.51095687D+00-1.51384297D-04-2.89060622D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000901 -0.000053475 -0.000176346 2 7 0.000004684 -0.000030008 0.001001171 3 6 -0.000553082 0.000013505 -0.000754808 4 6 0.000547191 0.000012867 -0.000754720 5 6 -0.000110877 -0.000000719 0.000391569 6 6 0.000115921 -0.000001205 0.000397572 7 6 -0.000004845 0.000003891 -0.000420175 8 1 0.000095827 -0.000004413 -0.000014078 9 1 -0.000095319 -0.000004718 -0.000014354 10 1 0.000045467 -0.000000185 -0.000018679 11 1 -0.000046207 0.000000282 -0.000020035 12 1 0.000001232 -0.000000448 0.000090753 13 47 0.000000426 -0.000032629 0.000368548 14 47 -0.000046297 -0.000136700 -0.000014740 15 47 0.000223494 0.000169777 0.000135933 16 47 -0.000228073 0.000162977 0.000137924 17 47 0.000052587 -0.000135316 -0.000016535 18 47 0.000000147 -0.000043272 -0.000201222 19 47 0.000185105 0.000071112 -0.000005155 20 47 0.000000409 -0.000055773 -0.000106351 21 47 -0.000188691 0.000064450 -0.000006272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001171 RMS 0.000246818 Leave Link 716 at Thu Jul 17 11:54:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000660671 RMS 0.000089123 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.52D+00 RLast= 4.46D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00080 0.00231 0.00572 0.00900 0.01303 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02279 0.02635 0.02655 Eigenvalues --- 0.02775 0.03342 0.04105 0.04507 0.05508 Eigenvalues --- 0.05637 0.05949 0.06023 0.06216 0.06248 Eigenvalues --- 0.06309 0.06774 0.07323 0.07393 0.08132 Eigenvalues --- 0.08519 0.08744 0.09388 0.09522 0.11075 Eigenvalues --- 0.11253 0.12209 0.16000 0.16000 0.16000 Eigenvalues --- 0.16080 0.16595 0.22000 0.22135 0.25000 Eigenvalues --- 0.28250 0.35038 0.35081 0.35201 0.35275 Eigenvalues --- 0.36430 0.40790 0.42714 0.44570 0.46741 Eigenvalues --- 0.53628 1.590871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72774632D-06. Quartic linear search produced a step of 1.08651. Iteration 1 RMS(Cart)= 0.00573267 RMS(Int)= 0.00003370 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50718 -0.00012 0.00133 0.00023 0.00156 4.50874 R2 5.55426 -0.00006 0.00431 0.00151 0.00584 5.56010 R3 5.56245 -0.00013 -0.00056 -0.00213 -0.00269 5.55976 R4 5.56272 -0.00013 -0.00035 -0.00201 -0.00236 5.56036 R5 5.55412 -0.00006 0.00398 0.00132 0.00531 5.55943 R6 2.57140 -0.00066 0.00124 0.00050 0.00174 2.57314 R7 2.57139 -0.00066 0.00123 0.00050 0.00173 2.57311 R8 2.65472 0.00021 -0.00050 -0.00020 -0.00070 2.65402 R9 2.05172 0.00009 -0.00017 -0.00006 -0.00023 2.05149 R10 2.65472 0.00021 -0.00051 -0.00020 -0.00071 2.65401 R11 2.05172 0.00009 -0.00017 -0.00006 -0.00023 2.05150 R12 2.66061 -0.00016 0.00021 0.00008 0.00030 2.66091 R13 2.05119 0.00003 -0.00005 -0.00002 -0.00006 2.05113 R14 2.66062 -0.00016 0.00022 0.00009 0.00031 2.66093 R15 2.05119 0.00003 -0.00005 -0.00002 -0.00006 2.05113 R16 2.05296 0.00009 -0.00021 -0.00008 -0.00029 2.05267 R17 5.63155 -0.00008 0.00431 0.00198 0.00627 5.63782 R18 5.63369 -0.00011 0.00682 0.00363 0.01046 5.64415 R19 5.63355 -0.00011 0.00673 0.00359 0.01033 5.64388 R20 5.63164 -0.00007 0.00417 0.00190 0.00605 5.63769 R21 5.81037 -0.00006 -0.02493 -0.01488 -0.03988 5.77049 R22 5.86127 0.00012 0.01616 0.01142 0.02757 5.88884 R23 5.79905 -0.00008 -0.01290 -0.00861 -0.02154 5.77752 R24 5.86082 0.00012 0.01626 0.01148 0.02773 5.88855 R25 5.36189 -0.00004 -0.00042 -0.00153 -0.00195 5.35994 R26 5.36368 0.00003 -0.00159 -0.00075 -0.00235 5.36132 R27 5.31747 0.00004 0.00032 0.00043 0.00076 5.31824 R28 5.31565 -0.00002 0.00000 -0.00023 -0.00022 5.31543 R29 5.37351 -0.00008 0.00555 0.00170 0.00720 5.38071 R30 5.31336 0.00010 0.00107 0.00213 0.00324 5.31661 R31 5.30953 0.00008 -0.00309 -0.00019 -0.00328 5.30625 R32 5.36186 -0.00004 -0.00046 -0.00156 -0.00202 5.35984 R33 5.31308 0.00010 0.00120 0.00222 0.00347 5.31656 R34 5.30981 0.00008 -0.00320 -0.00026 -0.00345 5.30636 R35 5.31533 -0.00002 0.00013 -0.00018 -0.00004 5.31528 R36 5.31762 0.00004 0.00021 0.00038 0.00060 5.31822 A1 2.39280 -0.00001 -0.00093 -0.00062 -0.00155 2.39125 A2 2.38809 -0.00001 0.00112 0.00059 0.00171 2.38980 A3 2.38795 -0.00001 0.00129 0.00069 0.00198 2.38993 A4 2.39262 -0.00001 -0.00075 -0.00050 -0.00125 2.39136 A5 1.50243 0.00002 -0.00034 -0.00007 -0.00042 1.50201 A6 1.50247 0.00002 -0.00036 -0.00008 -0.00045 1.50202 A7 2.10599 -0.00017 0.00065 0.00026 0.00091 2.10690 A8 2.10604 -0.00017 0.00062 0.00024 0.00086 2.10689 A9 2.07116 0.00034 -0.00128 -0.00049 -0.00177 2.06939 A10 2.13582 -0.00008 0.00051 0.00019 0.00070 2.13652 A11 2.03150 0.00008 -0.00067 -0.00026 -0.00093 2.03057 A12 2.11587 0.00000 0.00016 0.00006 0.00022 2.11609 A13 2.13582 -0.00008 0.00051 0.00019 0.00071 2.13652 A14 2.03150 0.00008 -0.00067 -0.00026 -0.00093 2.03058 A15 2.11586 0.00000 0.00016 0.00006 0.00022 2.11608 A16 2.07447 -0.00011 0.00036 0.00014 0.00050 2.07496 A17 2.09169 0.00001 0.00000 -0.00002 -0.00002 2.09167 A18 2.11703 0.00009 -0.00035 -0.00012 -0.00048 2.11656 A19 2.07447 -0.00011 0.00036 0.00014 0.00050 2.07496 A20 2.09170 0.00001 0.00001 -0.00001 0.00000 2.09170 A21 2.11701 0.00009 -0.00037 -0.00013 -0.00049 2.11652 A22 2.07464 0.00004 -0.00046 -0.00017 -0.00063 2.07401 A23 2.10428 -0.00002 0.00024 0.00009 0.00033 2.10461 A24 2.10426 -0.00002 0.00022 0.00008 0.00030 2.10456 A25 1.47801 0.00002 -0.00147 -0.00105 -0.00252 1.47549 A26 1.95446 0.00004 0.00095 0.00076 0.00169 1.95615 A27 1.95046 0.00001 -0.00319 -0.00191 -0.00509 1.94537 A28 1.47794 0.00002 -0.00157 -0.00111 -0.00268 1.47527 A29 1.95085 0.00002 -0.00307 -0.00189 -0.00496 1.94589 A30 1.95680 0.00003 -0.00015 -0.00007 -0.00023 1.95657 A31 1.95682 0.00003 -0.00013 -0.00007 -0.00020 1.95662 A32 1.95085 0.00002 -0.00306 -0.00188 -0.00494 1.94591 A33 1.95441 0.00005 0.00098 0.00078 0.00174 1.95616 A34 1.95056 0.00001 -0.00324 -0.00194 -0.00517 1.94539 A35 1.55232 0.00002 -0.00044 -0.00007 -0.00049 1.55183 A36 2.87975 0.00008 0.00238 0.00187 0.00422 2.88397 A37 1.55222 0.00002 -0.00055 -0.00014 -0.00068 1.55154 A38 1.55348 -0.00001 -0.00004 -0.00015 -0.00018 1.55330 A39 2.86674 0.00002 -0.00642 -0.00384 -0.01022 2.85652 A40 1.55363 -0.00001 0.00001 -0.00012 -0.00011 1.55352 A41 1.65238 -0.00003 0.00069 0.00038 0.00108 1.65346 A42 2.09923 0.00000 0.00127 0.00064 0.00189 2.10112 A43 2.09780 0.00001 -0.00175 -0.00071 -0.00249 2.09532 A44 1.57169 -0.00001 0.00060 0.00019 0.00079 1.57248 A45 2.18669 -0.00002 -0.00226 -0.00141 -0.00366 2.18303 A46 2.19896 0.00003 0.00330 0.00238 0.00566 2.20463 A47 1.75366 0.00000 0.00065 0.00042 0.00110 1.75476 A48 1.65038 -0.00001 0.00114 0.00076 0.00190 1.65229 A49 2.09723 0.00002 -0.00027 0.00020 -0.00012 2.09712 A50 2.09711 -0.00001 0.00080 0.00045 0.00123 2.09834 A51 1.56989 0.00001 -0.00061 -0.00020 -0.00081 1.56909 A52 2.18827 0.00000 -0.00607 -0.00362 -0.00970 2.17857 A53 2.19862 0.00003 0.00291 0.00211 0.00502 2.20363 A54 1.75656 0.00000 -0.00199 -0.00129 -0.00323 1.75334 A55 1.65036 -0.00001 0.00112 0.00074 0.00186 1.65222 A56 2.09723 0.00002 -0.00038 0.00013 -0.00030 2.09694 A57 2.09694 -0.00001 0.00075 0.00042 0.00114 2.09808 A58 1.56986 0.00001 -0.00072 -0.00026 -0.00098 1.56889 A59 2.19872 0.00003 0.00294 0.00212 0.00504 2.20377 A60 2.18835 0.00000 -0.00611 -0.00365 -0.00976 2.17859 A61 1.75678 0.00000 -0.00187 -0.00122 -0.00304 1.75374 A62 1.65239 -0.00003 0.00079 0.00043 0.00122 1.65361 A63 2.09796 0.00001 -0.00171 -0.00068 -0.00241 2.09555 A64 2.09923 0.00000 0.00142 0.00072 0.00211 2.10134 A65 1.57173 -0.00001 0.00073 0.00027 0.00099 1.57273 A66 2.19907 0.00003 0.00333 0.00240 0.00573 2.20480 A67 2.18664 -0.00002 -0.00222 -0.00138 -0.00360 2.18304 A68 1.75360 0.00000 0.00057 0.00037 0.00097 1.75458 D1 -2.37436 0.00000 0.00037 0.00013 0.00049 -2.37387 D2 0.76928 -0.00001 0.00130 0.00046 0.00176 0.77104 D3 2.33911 0.00000 0.00099 0.00061 0.00160 2.34071 D4 -0.80043 0.00000 0.00191 0.00094 0.00287 -0.79756 D5 0.77175 0.00000 -0.00379 -0.00213 -0.00592 0.76583 D6 -2.36780 0.00000 -0.00286 -0.00179 -0.00465 -2.37245 D7 -0.79759 0.00001 -0.00356 -0.00188 -0.00543 -0.80301 D8 2.34605 0.00000 -0.00263 -0.00154 -0.00416 2.34190 D9 -3.13863 0.00000 -0.00169 -0.00100 -0.00268 -3.14130 D10 2.05585 0.00003 0.00209 0.00143 0.00353 2.05938 D11 -2.03369 0.00003 0.00260 0.00203 0.00463 -2.02907 D12 -0.00013 0.00000 0.00117 0.00055 0.00172 0.00159 D13 -1.08884 0.00003 0.00495 0.00298 0.00792 -1.08091 D14 1.10480 0.00003 0.00547 0.00358 0.00902 1.11382 D15 -3.13840 0.00000 -0.00189 -0.00113 -0.00303 -3.14143 D16 -2.04742 -0.00002 -0.00858 -0.00527 -0.01385 -2.06127 D17 2.04047 -0.00003 -0.00595 -0.00392 -0.00988 2.03059 D18 -0.00015 0.00000 0.00121 0.00057 0.00177 0.00162 D19 1.09083 -0.00002 -0.00549 -0.00358 -0.00905 1.08178 D20 -1.10446 -0.00003 -0.00286 -0.00222 -0.00509 -1.10955 D21 3.13864 0.00000 0.00166 0.00099 0.00266 3.14130 D22 2.04762 0.00002 0.00835 0.00513 0.01348 2.06110 D23 -2.04011 0.00003 0.00573 0.00377 0.00951 -2.03060 D24 0.00013 0.00000 -0.00117 -0.00055 -0.00171 -0.00159 D25 -1.09089 0.00002 0.00552 0.00360 0.00910 -1.08179 D26 1.10456 0.00003 0.00289 0.00224 0.00514 1.10969 D27 3.13838 0.00000 0.00191 0.00114 0.00304 3.14143 D28 2.03334 -0.00003 -0.00241 -0.00191 -0.00430 2.02903 D29 -2.05612 -0.00003 -0.00181 -0.00125 -0.00307 -2.05919 D30 0.00015 0.00000 -0.00121 -0.00057 -0.00177 -0.00162 D31 -1.10490 -0.00003 -0.00553 -0.00362 -0.00912 -1.11402 D32 1.08883 -0.00003 -0.00493 -0.00296 -0.00788 1.08095 D33 -3.13954 -0.00001 0.00094 0.00036 0.00130 -3.13824 D34 0.00207 -0.00001 0.00097 0.00037 0.00134 0.00342 D35 0.00005 0.00000 0.00003 0.00003 0.00006 0.00011 D36 -3.14153 0.00000 0.00006 0.00004 0.00010 -3.14142 D37 3.13953 0.00001 -0.00094 -0.00037 -0.00131 3.13822 D38 -0.00212 0.00001 -0.00100 -0.00038 -0.00138 -0.00350 D39 -0.00006 0.00000 -0.00003 -0.00004 -0.00007 -0.00012 D40 3.14148 0.00000 -0.00010 -0.00005 -0.00014 3.14134 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 3.14158 0.00000 -0.00003 -0.00003 -0.00006 3.14152 D44 -0.00004 0.00000 -0.00003 -0.00001 -0.00005 -0.00009 D45 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D46 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D47 -3.14152 0.00000 0.00007 0.00004 0.00011 -3.14141 D48 0.00007 0.00000 0.00005 0.00001 0.00007 0.00014 D49 -0.00005 0.00000 -0.00003 0.00001 -0.00002 -0.00008 D50 3.14155 0.00000 -0.00002 0.00000 -0.00002 3.14152 D51 3.14157 0.00000 -0.00003 0.00000 -0.00004 3.14153 D52 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 D53 0.00004 0.00000 0.00003 -0.00002 0.00002 0.00006 D54 -3.14155 0.00000 0.00002 -0.00001 0.00001 -3.14154 D55 -3.14155 0.00000 0.00005 0.00001 0.00006 -3.14149 D56 0.00004 0.00000 0.00003 0.00002 0.00006 0.00009 D57 0.00013 0.00000 -0.00116 -0.00054 -0.00169 -0.00157 D58 0.85790 0.00003 -0.00007 0.00030 0.00022 0.85812 D59 -0.85297 -0.00002 0.00149 0.00092 0.00239 -0.85058 D60 0.00014 0.00000 -0.00119 -0.00056 -0.00175 -0.00160 D61 0.85448 -0.00001 -0.00294 -0.00188 -0.00480 0.84968 D62 -0.85902 -0.00002 -0.00139 -0.00079 -0.00217 -0.86119 D63 -0.00013 0.00000 0.00116 0.00054 0.00169 0.00157 D64 0.85905 0.00002 0.00142 0.00080 0.00221 0.86126 D65 -0.85464 0.00001 0.00291 0.00186 0.00474 -0.84990 D66 -0.00014 0.00000 0.00120 0.00056 0.00175 0.00160 D67 -0.85795 -0.00003 0.00022 -0.00021 0.00002 -0.85793 D68 0.85283 0.00002 -0.00148 -0.00092 -0.00238 0.85045 D69 -0.00008 0.00000 -0.00006 -0.00003 -0.00010 -0.00018 D70 -0.90101 -0.00004 -0.00233 -0.00199 -0.00426 -0.90527 D71 0.90553 0.00000 0.00199 0.00108 0.00303 0.90856 D72 0.00460 -0.00004 -0.00028 -0.00088 -0.00113 0.00347 D73 0.00008 0.00000 0.00006 0.00003 0.00010 0.00018 D74 0.89701 0.00001 -0.00208 -0.00093 -0.00303 0.89398 D75 -0.89673 -0.00001 0.00225 0.00103 0.00331 -0.89342 D76 0.00019 0.00000 0.00011 0.00007 0.00018 0.00037 D77 0.00008 0.00000 0.00006 0.00003 0.00010 0.00018 D78 -0.89773 0.00002 0.00185 0.00129 0.00317 -0.89456 D79 0.89812 -0.00002 -0.00168 -0.00118 -0.00289 0.89523 D80 0.00030 0.00000 0.00012 0.00007 0.00019 0.00049 D81 -0.00008 0.00000 -0.00006 -0.00003 -0.00010 -0.00018 D82 -0.90569 0.00000 -0.00225 -0.00122 -0.00344 -0.90913 D83 0.90089 0.00004 0.00207 0.00184 0.00385 0.90474 D84 -0.00472 0.00004 -0.00012 0.00066 0.00051 -0.00421 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.036320 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-3.823706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 11:54:26 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000358 0.014657 -0.149668 2 7 0 0.000069 -0.000166 2.236211 3 6 0 1.170589 -0.009692 2.931818 4 6 0 -1.170622 -0.003162 2.931567 5 6 0 1.212004 -0.022572 4.335595 6 6 0 -1.212406 -0.015833 4.335327 7 6 0 -0.000291 -0.025764 5.051872 8 1 0 2.081741 -0.006753 2.341625 9 1 0 -2.081624 0.004944 2.341188 10 1 0 2.168988 -0.029864 4.847693 11 1 0 -2.169508 -0.017768 4.847251 12 1 0 -0.000462 -0.035706 6.138053 13 47 0 0.000638 0.040787 -4.509317 14 47 0 -1.436700 1.427790 -2.293243 15 47 0 -1.404406 -1.408345 -2.307823 16 47 0 1.442700 -1.371066 -2.307729 17 47 0 1.400149 1.464879 -2.292645 18 47 0 0.040177 -2.989225 -4.132479 19 47 0 3.084999 0.076580 -4.066154 20 47 0 -0.039122 3.070487 -4.101154 21 47 0 -3.083584 -0.004944 -4.067196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.385925 0.000000 3 C 3.296299 1.361645 0.000000 4 C 3.296289 1.361634 2.341220 0.000000 5 C 4.646188 2.424191 1.404447 2.765607 0.000000 6 C 4.646171 2.424176 2.765599 1.404439 2.424419 7 C 5.201697 2.815778 2.421951 2.421958 1.408091 8 H 3.246406 2.084350 1.085604 3.305437 2.175457 9 H 3.246399 2.084345 3.305442 1.085605 3.850508 10 H 5.447802 3.394838 2.160505 3.850356 1.085410 11 H 5.447804 3.394835 3.850350 2.160516 3.420006 12 H 6.287923 3.902004 3.413500 3.413486 2.172349 13 Ag 4.359728 6.745653 7.532717 7.532632 8.927704 14 Ag 2.942277 4.961785 6.013782 5.423749 7.284276 15 Ag 2.942097 4.960218 6.003388 5.429585 7.273306 16 Ag 2.942415 4.960639 5.420354 6.012556 6.782729 17 Ag 2.941922 4.961564 5.433422 6.004698 6.795696 18 Ag 4.988755 7.035360 7.749822 7.764235 9.048895 19 Ag 4.985751 7.017299 7.255620 8.190529 8.608562 20 Ag 4.995388 7.042204 7.772619 7.758014 9.072545 21 Ag 4.985791 7.017256 8.190495 7.255488 9.437123 6 7 8 9 10 6 C 0.000000 7 C 1.408105 0.000000 8 H 3.850499 3.417698 0.000000 9 H 2.175446 3.417704 4.163382 0.000000 10 H 3.420020 2.178870 2.507693 4.934722 0.000000 11 H 1.085410 2.178862 4.934714 2.507706 4.338513 12 H 2.172332 1.086226 4.330044 4.330021 2.524198 13 Ag 8.927621 9.561421 7.160213 7.160064 9.605226 14 Ag 6.787658 7.624094 5.993274 4.890641 8.131340 15 Ag 6.790243 7.618936 5.977880 4.906048 8.116080 16 Ag 7.281239 7.619435 4.887352 5.993888 7.316172 17 Ag 7.276535 7.623987 4.909860 5.977170 7.335516 18 Ag 9.061665 9.650702 7.414657 7.441468 9.691911 19 Ag 9.437220 9.626417 6.486378 8.231231 8.961421 20 Ag 9.059591 9.662617 7.448280 7.421128 9.724700 21 Ag 8.608358 9.626242 8.231256 6.486247 10.347240 11 12 13 14 15 11 H 0.000000 12 H 2.524135 0.000000 13 Ag 9.605120 10.647645 0.000000 14 Ag 7.322110 8.677059 2.983405 0.000000 15 Ag 7.328995 8.671102 2.986756 2.836357 0.000000 16 Ag 8.128542 8.671628 2.986613 4.015563 2.847351 17 Ag 8.119039 8.676989 2.983338 2.837091 4.015119 18 Ag 9.713280 10.686850 3.053611 5.007392 2.813427 19 Ag 10.347344 10.661075 3.116240 5.041304 5.044947 20 Ag 9.703083 10.700061 3.057329 2.814289 5.013979 21 Ag 8.961197 10.660849 3.116086 2.812804 2.807947 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.836304 0.000000 18 Ag 2.813401 5.007350 0.000000 19 Ag 2.808003 2.812727 4.321400 0.000000 20 Ag 5.013937 2.814282 6.060312 4.327220 0.000000 21 Ag 5.044726 5.041158 4.320656 6.169121 4.327607 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.324982 0.000121 -0.004286 2 7 0 -4.710904 0.000068 -0.008018 3 6 0 -5.406457 1.170624 0.001048 4 6 0 -5.406370 -1.170539 -0.015377 5 6 0 -6.810288 1.212159 0.003186 6 6 0 -6.810190 -1.212201 -0.013799 7 6 0 -7.526679 -0.000049 -0.004316 8 1 0 -4.816174 2.081707 0.006550 9 1 0 -4.816029 -2.081573 -0.022743 10 1 0 -7.322338 2.169168 0.010542 11 1 0 -7.322201 -2.169239 -0.019890 12 1 0 -8.612905 -0.000126 -0.002821 13 47 0 2.034739 -0.000033 0.003487 14 47 0 -0.170615 -1.431219 -1.406770 15 47 0 -0.178088 -1.410914 1.429504 16 47 0 -0.177629 1.436324 1.404261 17 47 0 -0.170664 1.405761 -1.431870 18 47 0 1.634353 0.026746 3.030616 19 47 0 1.592151 3.084507 -0.022712 20 47 0 1.650144 -0.026936 -3.029437 21 47 0 1.591991 -3.084365 0.032740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0870222 0.0631665 0.0619200 Leave Link 202 at Thu Jul 17 11:54:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3258.2383511398 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 Thu Jul 17 11:54:48 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= 42538 LenC2= 6799 LenP2D= 27862. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 11:55:14 2008, MaxMem= 1009254400 cpu: 62.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 11:55:25 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13374.6813180075 Leave Link 401 at Thu Jul 17 11:55:53 2008, MaxMem= 1009254400 cpu: 68.9 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29897703215 DIIS: error= 5.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29897703215 IErMin= 1 ErrMin= 5.12D-04 ErrMax= 5.12D-04 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.90D-05 MaxDP=3.31D-03 OVMax= 8.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.90D-05 CP: 1.00D+00 E= -1706.29903258502 Delta-E= -0.000055552874 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29903258502 IErMin= 2 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01 0.989D+00 Coeff: 0.109D-01 0.989D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.01D-03 DE=-5.56D-05 OVMax= 1.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 1.04D+00 E= -1706.29903098741 Delta-E= 0.000001597616 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29903258502 IErMin= 2 ErrMin= 9.30D-05 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 1.19D-06 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: -0.284D-01 0.652D+00 0.376D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.115D-01 0.630D+00 0.381D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=5.79D-04 DE= 1.60D-06 OVMax= 1.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-06 CP: 1.00D+00 1.06D+00 6.19D-01 E= -1706.29903545412 Delta-E= -0.000004466711 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29903545412 IErMin= 4 ErrMin= 5.47D-05 ErrMax= 5.47D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.223D+00 0.223D+00 0.568D+00 Coeff: -0.140D-01 0.223D+00 0.223D+00 0.568D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=1.56D-04 DE=-4.47D-06 OVMax= 5.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 1.07D+00 6.25D-01 9.24D-01 E= -1706.29903565588 Delta-E= -0.000000201765 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29903565588 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.454D-01 0.103D+00 0.392D+00 0.466D+00 Coeff: -0.589D-02 0.454D-01 0.103D+00 0.392D+00 0.466D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.02D-04 DE=-2.02D-07 OVMax= 1.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.07D+00 6.66D-01 1.01D+00 7.38D-01 E= -1706.29903572162 Delta-E= -0.000000065736 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29903572162 IErMin= 6 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-03-0.445D-01 0.143D-01 0.121D+00 0.236D+00 0.672D+00 Coeff: 0.901D-03-0.445D-01 0.143D-01 0.121D+00 0.236D+00 0.672D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.47D-07 MaxDP=3.12D-05 DE=-6.57D-08 OVMax= 8.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.07D+00 6.93D-01 1.04D+00 8.17D-01 CP: 8.80D-01 E= -1706.29903572756 Delta-E= -0.000000005937 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29903572756 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-03-0.274D-01 0.202D-02 0.446D-01 0.802D-01 0.347D+00 Coeff-Com: 0.553D+00 Coeff: 0.881D-03-0.274D-01 0.202D-02 0.446D-01 0.802D-01 0.347D+00 Coeff: 0.553D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=1.32D-05 DE=-5.94D-09 OVMax= 2.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.07D+00 6.98D-01 1.05D+00 8.06D-01 CP: 9.72D-01 8.27D-01 E= -1706.29903572732 Delta-E= 0.000000000240 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29903572756 IErMin= 8 ErrMin= 6.00D-07 ErrMax= 6.00D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.629D-02-0.231D-02-0.204D-02-0.150D-01 0.434D-01 Coeff-Com: 0.381D+00 0.601D+00 Coeff: 0.340D-03-0.629D-02-0.231D-02-0.204D-02-0.150D-01 0.434D-01 Coeff: 0.381D+00 0.601D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.75D-06 DE= 2.40D-10 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.13D-08 CP: 1.00D+00 1.07D+00 7.01D-01 1.06D+00 8.12D-01 CP: 9.79D-01 9.77D-01 6.82D-01 E= -1706.29903573054 Delta-E= -0.000000003224 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29903573054 IErMin= 9 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-04-0.183D-03-0.619D-03-0.245D-02-0.110D-01-0.151D-01 Coeff-Com: 0.129D+00 0.312D+00 0.589D+00 Coeff: 0.627D-04-0.183D-03-0.619D-03-0.245D-02-0.110D-01-0.151D-01 Coeff: 0.129D+00 0.312D+00 0.589D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=1.72D-06 DE=-3.22D-09 OVMax= 5.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.07D+00 7.01D-01 1.06D+00 8.16D-01 CP: 9.80D-01 9.73D-01 7.88D-01 7.30D-01 E= -1706.29903573085 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29903573085 IErMin=10 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-05 0.744D-03-0.134D-03-0.178D-02-0.624D-02-0.173D-01 Coeff-Com: 0.326D-01 0.124D+00 0.395D+00 0.473D+00 Coeff: -0.208D-05 0.744D-03-0.134D-03-0.178D-02-0.624D-02-0.173D-01 Coeff: 0.326D-01 0.124D+00 0.395D+00 0.473D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=5.96D-07 DE=-3.03D-10 OVMax= 1.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.07D+00 7.01D-01 1.06D+00 8.16D-01 CP: 9.84D-01 9.88D-01 7.74D-01 7.78D-01 6.03D-01 E= -1706.29903573026 Delta-E= 0.000000000587 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29903573085 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-05 0.555D-03-0.611D-04-0.125D-02-0.341D-02-0.101D-01 Coeff-Com: 0.193D-02 0.370D-01 0.182D+00 0.277D+00 0.516D+00 Coeff: -0.976D-05 0.555D-03-0.611D-04-0.125D-02-0.341D-02-0.101D-01 Coeff: 0.193D-02 0.370D-01 0.182D+00 0.277D+00 0.516D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=2.97D-07 DE= 5.87D-10 OVMax= 4.85D-07 SCF Done: E(RB+HF-LYP) = -1706.29903573 A.U. after 11 cycles Convg = 0.7116D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.865102614266D+02 PE=-1.022607543188D+04 EE= 4.475027783586D+03 Leave Link 502 at Thu Jul 17 12:03:24 2008, MaxMem= 1009254400 cpu: 1752.9 (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= 42538 LenC2= 6799 LenP2D= 27862. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 12:03:59 2008, MaxMem= 1009254400 cpu: 97.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 12:04:10 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 12:06:48 2008, MaxMem= 1009254400 cpu: 589.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.51277576D+00-5.04044523D-05-6.18043654D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001490 0.000033054 -0.000205686 2 7 0.000009159 -0.000057834 0.002035377 3 6 -0.001112719 0.000025621 -0.001514553 4 6 0.001102166 0.000020592 -0.001514286 5 6 -0.000216158 0.000000192 0.000774884 6 6 0.000225974 -0.000000488 0.000787176 7 6 -0.000009642 0.000005012 -0.000829803 8 1 0.000190374 -0.000009226 -0.000026210 9 1 -0.000189479 -0.000009398 -0.000026778 10 1 0.000088924 -0.000000573 -0.000032199 11 1 -0.000090434 0.000000271 -0.000034958 12 1 0.000002416 -0.000001056 0.000180534 13 47 -0.000001087 -0.000049655 0.000651122 14 47 -0.000172299 -0.000277054 -0.000036593 15 47 0.000396085 0.000244691 0.000052381 16 47 -0.000406649 0.000228872 0.000058639 17 47 0.000187865 -0.000269904 -0.000039669 18 47 0.000001954 -0.000041241 -0.000213502 19 47 0.000246887 0.000124443 0.000046870 20 47 -0.000000286 -0.000079463 -0.000159546 21 47 -0.000251562 0.000113144 0.000046800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035377 RMS 0.000482756 Leave Link 716 at Thu Jul 17 12:06:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001326106 RMS 0.000173236 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.60D+00 RLast= 7.87D-02 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00032 0.00231 0.00543 0.00904 0.01302 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02280 0.02336 0.02657 Eigenvalues --- 0.02731 0.03230 0.04107 0.04520 0.05497 Eigenvalues --- 0.05639 0.05962 0.06019 0.06223 0.06246 Eigenvalues --- 0.06314 0.06812 0.07316 0.07415 0.08126 Eigenvalues --- 0.08525 0.08890 0.09386 0.09540 0.11078 Eigenvalues --- 0.11514 0.12214 0.16000 0.16000 0.16000 Eigenvalues --- 0.16085 0.16624 0.22000 0.22137 0.25000 Eigenvalues --- 0.28708 0.35038 0.35083 0.35201 0.35279 Eigenvalues --- 0.36455 0.40789 0.42761 0.44570 0.46848 Eigenvalues --- 0.53626 2.611241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.47894996D-06. Quartic linear search produced a step of 1.41938. Iteration 1 RMS(Cart)= 0.01313540 RMS(Int)= 0.00017542 Iteration 2 RMS(Cart)= 0.00010582 RMS(Int)= 0.00008671 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50874 -0.00020 0.00221 0.00030 0.00251 4.51126 R2 5.56010 -0.00011 0.00828 0.00409 0.01241 5.57251 R3 5.55976 -0.00015 -0.00382 -0.00392 -0.00775 5.55201 R4 5.56036 -0.00015 -0.00335 -0.00365 -0.00701 5.55335 R5 5.55943 -0.00011 0.00753 0.00365 0.01122 5.57065 R6 2.57314 -0.00133 0.00247 0.00114 0.00361 2.57675 R7 2.57311 -0.00132 0.00245 0.00114 0.00359 2.57671 R8 2.65402 0.00042 -0.00100 -0.00046 -0.00146 2.65256 R9 2.05149 0.00017 -0.00032 -0.00014 -0.00046 2.05103 R10 2.65401 0.00043 -0.00101 -0.00047 -0.00147 2.65253 R11 2.05150 0.00017 -0.00032 -0.00014 -0.00046 2.05104 R12 2.66091 -0.00031 0.00042 0.00019 0.00061 2.66152 R13 2.05113 0.00006 -0.00009 -0.00004 -0.00013 2.05099 R14 2.66093 -0.00032 0.00044 0.00020 0.00064 2.66157 R15 2.05113 0.00006 -0.00009 -0.00004 -0.00013 2.05099 R16 2.05267 0.00018 -0.00041 -0.00018 -0.00059 2.05208 R17 5.63782 -0.00012 0.00890 0.00454 0.01338 5.65120 R18 5.64415 -0.00021 0.01485 0.00827 0.02322 5.66737 R19 5.64388 -0.00021 0.01467 0.00818 0.02295 5.66683 R20 5.63769 -0.00012 0.00859 0.00436 0.01289 5.65058 R21 5.77049 -0.00006 -0.05660 -0.03403 -0.09096 5.67953 R22 5.88884 0.00019 0.03913 0.02610 0.06517 5.95401 R23 5.77752 -0.00013 -0.03057 -0.01955 -0.05023 5.72729 R24 5.88855 0.00019 0.03935 0.02623 0.06553 5.95408 R25 5.35994 -0.00008 -0.00277 -0.00291 -0.00570 5.35424 R26 5.36132 0.00011 -0.00334 -0.00142 -0.00480 5.35653 R27 5.31824 0.00007 0.00108 0.00099 0.00215 5.32039 R28 5.31543 -0.00008 -0.00032 -0.00053 -0.00080 5.31462 R29 5.38071 -0.00014 0.01022 0.00460 0.01456 5.39527 R30 5.31661 0.00009 0.00460 0.00408 0.00892 5.32552 R31 5.30625 0.00010 -0.00465 -0.00147 -0.00608 5.30017 R32 5.35984 -0.00008 -0.00287 -0.00297 -0.00586 5.35398 R33 5.31656 0.00009 0.00493 0.00427 0.00944 5.32600 R34 5.30636 0.00010 -0.00490 -0.00160 -0.00647 5.29988 R35 5.31528 -0.00008 -0.00006 -0.00041 -0.00042 5.31486 R36 5.31822 0.00007 0.00085 0.00087 0.00179 5.32002 A1 2.39125 -0.00002 -0.00220 -0.00137 -0.00357 2.38768 A2 2.38980 0.00000 0.00242 0.00137 0.00376 2.39356 A3 2.38993 0.00000 0.00280 0.00160 0.00438 2.39430 A4 2.39136 -0.00002 -0.00178 -0.00111 -0.00289 2.38847 A5 1.50201 0.00003 -0.00060 -0.00024 -0.00087 1.50114 A6 1.50202 0.00003 -0.00064 -0.00026 -0.00094 1.50108 A7 2.10690 -0.00033 0.00129 0.00058 0.00187 2.10877 A8 2.10689 -0.00034 0.00122 0.00054 0.00175 2.10865 A9 2.06939 0.00067 -0.00251 -0.00112 -0.00363 2.06576 A10 2.13652 -0.00016 0.00100 0.00044 0.00144 2.13796 A11 2.03057 0.00016 -0.00131 -0.00059 -0.00190 2.02867 A12 2.11609 0.00000 0.00031 0.00015 0.00046 2.11655 A13 2.13652 -0.00016 0.00100 0.00044 0.00144 2.13796 A14 2.03058 0.00016 -0.00131 -0.00059 -0.00190 2.02868 A15 2.11608 0.00000 0.00031 0.00015 0.00046 2.11654 A16 2.07496 -0.00021 0.00070 0.00032 0.00102 2.07598 A17 2.09167 0.00003 -0.00003 -0.00003 -0.00006 2.09161 A18 2.11656 0.00018 -0.00067 -0.00029 -0.00096 2.11559 A19 2.07496 -0.00021 0.00071 0.00032 0.00103 2.07599 A20 2.09170 0.00003 -0.00001 -0.00002 -0.00003 2.09167 A21 2.11652 0.00018 -0.00070 -0.00030 -0.00100 2.11552 A22 2.07401 0.00008 -0.00090 -0.00039 -0.00130 2.07271 A23 2.10461 -0.00004 0.00047 0.00021 0.00067 2.10528 A24 2.10456 -0.00004 0.00043 0.00019 0.00062 2.10519 A25 1.47549 0.00004 -0.00358 -0.00221 -0.00579 1.46970 A26 1.95615 0.00006 0.00239 0.00166 0.00395 1.96010 A27 1.94537 0.00002 -0.00723 -0.00432 -0.01151 1.93386 A28 1.47527 0.00004 -0.00380 -0.00234 -0.00614 1.46913 A29 1.94589 0.00003 -0.00704 -0.00435 -0.01139 1.93451 A30 1.95657 0.00005 -0.00032 -0.00007 -0.00041 1.95617 A31 1.95662 0.00005 -0.00029 -0.00005 -0.00036 1.95626 A32 1.94591 0.00003 -0.00701 -0.00434 -0.01134 1.93457 A33 1.95616 0.00006 0.00247 0.00170 0.00407 1.96023 A34 1.94539 0.00002 -0.00734 -0.00438 -0.01169 1.93370 A35 1.55183 0.00003 -0.00070 -0.00029 -0.00088 1.55095 A36 2.88397 0.00012 0.00598 0.00412 0.00993 2.89390 A37 1.55154 0.00003 -0.00096 -0.00045 -0.00131 1.55023 A38 1.55330 -0.00001 -0.00026 -0.00021 -0.00043 1.55287 A39 2.85652 0.00003 -0.01451 -0.00887 -0.02325 2.83327 A40 1.55352 -0.00001 -0.00015 -0.00015 -0.00026 1.55327 A41 1.65346 -0.00005 0.00153 0.00083 0.00238 1.65584 A42 2.10112 -0.00002 0.00268 0.00143 0.00398 2.10510 A43 2.09532 0.00002 -0.00353 -0.00188 -0.00553 2.08978 A44 1.57248 -0.00002 0.00112 0.00048 0.00158 1.57407 A45 2.18303 -0.00004 -0.00520 -0.00324 -0.00841 2.17462 A46 2.20463 0.00004 0.00804 0.00539 0.01336 2.21799 A47 1.75476 0.00000 0.00156 0.00118 0.00289 1.75765 A48 1.65229 -0.00002 0.00270 0.00164 0.00434 1.65663 A49 2.09712 0.00003 -0.00017 0.00020 -0.00015 2.09697 A50 2.09834 -0.00002 0.00174 0.00100 0.00262 2.10095 A51 1.56909 0.00002 -0.00114 -0.00049 -0.00161 1.56747 A52 2.17857 0.00002 -0.01376 -0.00824 -0.02200 2.15657 A53 2.20363 0.00005 0.00712 0.00486 0.01194 2.21557 A54 1.75334 0.00002 -0.00458 -0.00261 -0.00691 1.74643 A55 1.65222 -0.00002 0.00265 0.00161 0.00425 1.65648 A56 2.09694 0.00003 -0.00042 0.00006 -0.00056 2.09638 A57 2.09808 -0.00002 0.00162 0.00092 0.00241 2.10049 A58 1.56889 0.00002 -0.00139 -0.00063 -0.00201 1.56688 A59 2.20377 0.00005 0.00716 0.00487 0.01198 2.21575 A60 2.17859 0.00002 -0.01385 -0.00830 -0.02214 2.15646 A61 1.75374 0.00002 -0.00432 -0.00246 -0.00649 1.74725 A62 1.65361 -0.00005 0.00173 0.00095 0.00271 1.65632 A63 2.09555 0.00002 -0.00342 -0.00181 -0.00537 2.09018 A64 2.10134 -0.00002 0.00300 0.00161 0.00448 2.10582 A65 1.57273 -0.00002 0.00141 0.00065 0.00204 1.57476 A66 2.20480 0.00004 0.00813 0.00544 0.01350 2.21830 A67 2.18304 -0.00004 -0.00511 -0.00318 -0.00826 2.17478 A68 1.75458 0.00000 0.00138 0.00108 0.00261 1.75719 D1 -2.37387 -0.00001 0.00069 0.00035 0.00099 -2.37288 D2 0.77104 -0.00002 0.00249 0.00117 0.00361 0.77465 D3 2.34071 0.00000 0.00227 0.00146 0.00376 2.34448 D4 -0.79756 -0.00001 0.00407 0.00228 0.00638 -0.79118 D5 0.76583 0.00001 -0.00841 -0.00481 -0.01325 0.75257 D6 -2.37245 0.00000 -0.00661 -0.00399 -0.01063 -2.38308 D7 -0.80301 0.00002 -0.00770 -0.00423 -0.01188 -0.81489 D8 2.34190 0.00001 -0.00590 -0.00341 -0.00926 2.33264 D9 -3.14130 0.00000 -0.00380 -0.00226 -0.00601 3.13587 D10 2.05938 0.00005 0.00501 0.00327 0.00831 2.06769 D11 -2.02907 0.00004 0.00657 0.00468 0.01120 -2.01787 D12 0.00159 -0.00001 0.00243 0.00127 0.00368 0.00527 D13 -1.08091 0.00003 0.01124 0.00680 0.01800 -1.06291 D14 1.11382 0.00003 0.01280 0.00821 0.02089 1.13472 D15 -3.14143 0.00000 -0.00430 -0.00258 -0.00694 3.13482 D16 -2.06127 -0.00002 -0.01965 -0.01191 -0.03151 -2.09278 D17 2.03059 -0.00006 -0.01403 -0.00903 -0.02312 2.00747 D18 0.00162 -0.00001 0.00251 0.00131 0.00379 0.00541 D19 1.08178 -0.00003 -0.01285 -0.00801 -0.02078 1.06100 D20 -1.10955 -0.00007 -0.00722 -0.00514 -0.01239 -1.12194 D21 3.14130 0.00000 0.00378 0.00226 0.00610 -3.13578 D22 2.06110 0.00002 0.01913 0.01159 0.03066 2.09176 D23 -2.03060 0.00006 0.01350 0.00870 0.02227 -2.00833 D24 -0.00159 0.00001 -0.00243 -0.00127 -0.00367 -0.00526 D25 -1.08179 0.00003 0.01292 0.00806 0.02089 -1.06090 D26 1.10969 0.00007 0.00729 0.00518 0.01249 1.12219 D27 3.14143 0.00000 0.00432 0.00258 0.00685 -3.13490 D28 2.02903 -0.00004 -0.00611 -0.00439 -0.01045 2.01858 D29 -2.05919 -0.00005 -0.00436 -0.00288 -0.00726 -2.06645 D30 -0.00162 0.00001 -0.00251 -0.00132 -0.00381 -0.00543 D31 -1.11402 -0.00003 -0.01294 -0.00829 -0.02111 -1.13513 D32 1.08095 -0.00003 -0.01119 -0.00677 -0.01792 1.06302 D33 -3.13824 -0.00001 0.00184 0.00082 0.00266 -3.13558 D34 0.00342 -0.00001 0.00191 0.00086 0.00276 0.00618 D35 0.00011 0.00000 0.00008 0.00003 0.00011 0.00022 D36 -3.14142 0.00000 0.00015 0.00006 0.00021 -3.14121 D37 3.13822 0.00001 -0.00186 -0.00082 -0.00267 3.13555 D38 -0.00350 0.00001 -0.00196 -0.00089 -0.00285 -0.00635 D39 -0.00012 0.00000 -0.00010 -0.00002 -0.00012 -0.00025 D40 3.14134 0.00000 -0.00020 -0.00010 -0.00030 3.14104 D41 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D42 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D43 3.14152 0.00000 -0.00009 -0.00003 -0.00012 3.14140 D44 -0.00009 0.00000 -0.00007 -0.00003 -0.00010 -0.00018 D45 0.00004 0.00000 0.00005 -0.00001 0.00003 0.00008 D46 -3.14159 0.00000 -0.00001 -0.00002 -0.00004 3.14156 D47 -3.14141 0.00000 0.00015 0.00006 0.00022 -3.14119 D48 0.00014 0.00000 0.00010 0.00005 0.00015 0.00029 D49 -0.00008 0.00000 -0.00004 -0.00004 -0.00008 -0.00015 D50 3.14152 0.00000 -0.00003 -0.00001 -0.00005 3.14148 D51 3.14153 0.00000 -0.00005 -0.00004 -0.00010 3.14143 D52 -0.00006 0.00000 -0.00005 -0.00002 -0.00007 -0.00012 D53 0.00006 0.00000 0.00002 0.00004 0.00007 0.00013 D54 -3.14154 0.00000 0.00002 0.00002 0.00004 -3.14151 D55 -3.14149 0.00000 0.00008 0.00005 0.00014 -3.14135 D56 0.00009 0.00000 0.00008 0.00003 0.00011 0.00020 D57 -0.00157 0.00001 -0.00240 -0.00125 -0.00361 -0.00518 D58 0.85812 0.00006 0.00032 0.00059 0.00086 0.85898 D59 -0.85058 -0.00002 0.00339 0.00218 0.00547 -0.84511 D60 -0.00160 0.00001 -0.00248 -0.00130 -0.00375 -0.00535 D61 0.84968 -0.00001 -0.00681 -0.00416 -0.01083 0.83885 D62 -0.86119 -0.00003 -0.00308 -0.00186 -0.00487 -0.86606 D63 0.00157 -0.00001 0.00240 0.00126 0.00363 0.00520 D64 0.86126 0.00003 0.00314 0.00189 0.00498 0.86624 D65 -0.84990 0.00001 0.00673 0.00411 0.01070 -0.83920 D66 0.00160 -0.00001 0.00248 0.00130 0.00373 0.00533 D67 -0.85793 -0.00006 0.00003 -0.00039 -0.00030 -0.85823 D68 0.85045 0.00002 -0.00338 -0.00217 -0.00545 0.84500 D69 -0.00018 0.00000 -0.00014 -0.00008 -0.00021 -0.00039 D70 -0.90527 -0.00005 -0.00604 -0.00415 -0.00987 -0.91513 D71 0.90856 0.00000 0.00431 0.00243 0.00659 0.91515 D72 0.00347 -0.00005 -0.00160 -0.00164 -0.00307 0.00040 D73 0.00018 0.00000 0.00014 0.00008 0.00022 0.00039 D74 0.89398 0.00000 -0.00430 -0.00249 -0.00693 0.88705 D75 -0.89342 0.00000 0.00470 0.00272 0.00757 -0.88586 D76 0.00037 0.00000 0.00026 0.00016 0.00042 0.00080 D77 0.00018 0.00000 0.00014 0.00008 0.00021 0.00039 D78 -0.89456 0.00003 0.00450 0.00299 0.00766 -0.88690 D79 0.89523 -0.00003 -0.00410 -0.00275 -0.00701 0.88822 D80 0.00049 0.00000 0.00027 0.00016 0.00043 0.00093 D81 -0.00018 0.00000 -0.00014 -0.00008 -0.00021 -0.00039 D82 -0.90913 0.00000 -0.00488 -0.00275 -0.00748 -0.91661 D83 0.90474 0.00005 0.00546 0.00382 0.00897 0.91371 D84 -0.00421 0.00005 0.00072 0.00114 0.00171 -0.00250 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.083295 0.001800 NO RMS Displacement 0.013126 0.001200 NO Predicted change in Energy=-9.441627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 12:07:10 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.001340 0.003251 -0.149980 2 7 0 0.000539 -0.002231 2.237268 3 6 0 1.171217 -0.013602 2.936316 4 6 0 -1.170712 -0.001021 2.935405 5 6 0 1.211669 -0.024286 4.339369 6 6 0 -1.212358 -0.011298 4.338409 7 6 0 -0.000642 -0.023238 5.056264 8 1 0 2.082279 -0.013829 2.346426 9 1 0 -2.081275 0.008706 2.344821 10 1 0 2.168268 -0.033152 4.852010 11 1 0 -2.169360 -0.009839 4.850371 12 1 0 -0.001163 -0.031445 6.142148 13 47 0 0.000399 0.039580 -4.524390 14 47 0 -1.437081 1.423496 -2.296964 15 47 0 -1.406247 -1.409659 -2.307340 16 47 0 1.448521 -1.369103 -2.308291 17 47 0 1.397187 1.463615 -2.296799 18 47 0 0.042369 -2.945147 -4.174350 19 47 0 3.113575 0.077088 -4.040857 20 47 0 -0.042301 3.044075 -4.128614 21 47 0 -3.112535 -0.012697 -4.040429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.387255 0.000000 3 C 3.300625 1.363556 0.000000 4 C 3.300504 1.363535 2.341964 0.000000 5 C 4.649721 2.426139 1.403676 2.765392 0.000000 6 C 4.649614 2.426107 2.765375 1.403659 2.424062 7 C 5.206312 2.819074 2.422297 2.422313 1.408417 8 H 3.250022 2.084632 1.085359 3.305906 2.174831 9 H 3.249823 2.084619 3.305915 1.085361 3.850038 10 H 5.451313 3.396599 2.159717 3.850091 1.085340 11 H 5.451204 3.396591 3.850075 2.159738 3.419458 12 H 6.292224 3.904990 3.413525 3.413498 2.172792 13 Ag 4.374561 6.761787 7.552204 7.551271 8.946367 14 Ag 2.948845 4.965753 6.021270 5.429354 7.290601 15 Ag 2.937995 4.961185 6.007348 5.433794 7.276777 16 Ag 2.938706 4.962569 5.424037 6.019001 6.786457 17 Ag 2.947860 4.965590 5.442308 6.009594 6.803453 18 Ag 4.989017 7.054881 7.773663 7.790255 9.076459 19 Ag 4.983009 7.008005 7.243060 8.187151 8.593934 20 Ag 5.007797 7.057355 7.793282 7.774721 9.093624 21 Ag 4.983179 7.007198 8.186911 7.241069 9.429735 6 7 8 9 10 6 C 0.000000 7 C 1.408444 0.000000 8 H 3.850018 3.417875 0.000000 9 H 2.174812 3.417891 4.163616 0.000000 10 H 3.419488 2.178529 2.507134 4.934204 0.000000 11 H 1.085339 2.178511 4.934186 2.507167 4.337691 12 H 2.172757 1.085915 4.329959 4.329916 2.524062 13 Ag 8.945534 9.580860 7.179498 7.177770 9.624024 14 Ag 6.792445 7.630619 6.001072 4.895180 8.138071 15 Ag 6.794040 7.623683 5.981279 4.910196 8.119620 16 Ag 7.287148 7.625489 4.889254 6.000772 7.319338 17 Ag 7.280870 7.631001 4.920541 5.980058 7.344409 18 Ag 9.091143 9.682130 7.434674 7.465568 9.719791 19 Ag 9.430461 9.615925 6.470643 8.232134 8.943648 20 Ag 9.077158 9.683600 7.469321 7.434799 9.747181 21 Ag 8.591601 9.614251 8.232741 6.468027 10.342281 11 12 13 14 15 11 H 0.000000 12 H 2.523932 0.000000 13 Ag 9.622705 10.666775 0.000000 14 Ag 7.326328 8.683163 2.990485 0.000000 15 Ag 7.333121 8.675689 2.999043 2.833342 0.000000 16 Ag 8.135300 8.677604 2.998757 4.015648 2.855056 17 Ag 8.122399 8.683686 2.990160 2.834552 4.014356 18 Ag 9.744403 10.720153 3.005475 4.979799 2.818145 19 Ag 10.342673 10.649270 3.150727 5.055932 5.064019 20 Ag 9.719719 10.721430 3.030751 2.815427 5.001313 21 Ag 8.940689 10.647341 3.150763 2.812378 2.804732 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.833206 0.000000 18 Ag 2.818396 4.979750 0.000000 19 Ag 2.804578 2.812505 4.310920 0.000000 20 Ag 5.001226 2.815231 5.989995 4.332467 0.000000 21 Ag 5.063929 5.055427 4.309364 6.226758 4.333356 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.328199 -0.001205 -0.006073 2 7 0 -4.715415 -0.000891 0.007426 3 6 0 -5.414339 -1.171615 -0.006559 4 6 0 -5.413713 1.170170 0.022358 5 6 0 -6.817426 -1.212300 -0.006373 6 6 0 -6.816761 1.211578 0.023524 7 6 0 -7.534489 -0.000183 0.008834 8 1 0 -4.824320 -2.082524 -0.017834 9 1 0 -4.823220 2.080772 0.033746 10 1 0 -7.329964 -2.168927 -0.017841 11 1 0 -7.328853 2.168434 0.035731 12 1 0 -8.620404 0.000156 0.009261 13 47 0 2.046362 0.000444 -0.004509 14 47 0 -0.170229 1.427742 1.407067 15 47 0 -0.182371 1.416681 -1.426227 16 47 0 -0.180628 -1.438301 -1.405605 17 47 0 -0.169610 -1.406736 1.427404 18 47 0 1.672612 -0.020776 -2.986579 19 47 0 1.563653 -3.113025 0.015113 20 47 0 1.674475 0.022092 3.003262 21 47 0 1.561489 3.113561 -0.031211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0871324 0.0634142 0.0615008 Leave Link 202 at Thu Jul 17 12:07:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3256.9130779817 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 Thu Jul 17 12:07:32 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= 42538 LenC2= 6798 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 12:07:58 2008, MaxMem= 1009254400 cpu: 61.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 12:08:09 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13376.1176182242 Leave Link 401 at Thu Jul 17 12:08:37 2008, MaxMem= 1009254400 cpu: 68.6 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1699.71810488912 DIIS: error= 1.21D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1699.71810488912 IErMin= 1 ErrMin= 1.21D-01 ErrMax= 1.21D-01 EMaxC= 1.00D-01 BMatC= 1.81D+00 BMatP= 1.81D+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 Recover alternate guess density for next cycle. RMSDP=2.82D-02 MaxDP=1.38D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.72D-02 CP: 8.03D-01 E= -1704.40165337899 Delta-E= -4.683548489865 Rises=F Damp=F DIIS: error= 2.62D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.40165337899 IErMin= 1 ErrMin= 1.21D-01 ErrMax= 2.62D-01 EMaxC= 1.00D-01 BMatC= 4.14D+00 BMatP= 1.81D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.37D-02 MaxDP=1.27D+00 DE=-4.68D+00 OVMax= 3.32D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-02 CP: 7.61D-01 3.73D-01 E= -1703.57457129638 Delta-E= 0.827082082612 Rises=F Damp=F DIIS: error= 9.64D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.40165337899 IErMin= 3 ErrMin= 9.64D-02 ErrMax= 9.64D-02 EMaxC= 1.00D-01 BMatC= 3.01D+00 BMatP= 1.81D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: 0.000D+00 0.603D+00 0.397D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.13D-02 MaxDP=2.21D-01 DE= 8.27D-01 OVMax= 3.02D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 8.85D-03 CP: 7.97D-01 3.31D-01 5.86D-01 E= -1706.19073930240 Delta-E= -2.616168006025 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.19073930240 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 1.81D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.362D-01 0.188D-01 0.108D+00 0.837D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.300D-01 0.156D-01 0.895D-01 0.865D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.59D-03 MaxDP=1.26D-01 DE=-2.62D+00 OVMax= 2.35D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.62D-03 CP: 7.96D-01 3.40D-01 6.47D-01 7.03D-01 E= -1706.15973273653 Delta-E= 0.031006565876 Rises=F Damp=F DIIS: error= 1.86D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.19073930240 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.86D-02 EMaxC= 1.00D-01 BMatC= 8.58D-02 BMatP= 6.71D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.551D+00 0.449D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.551D+00 0.449D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=9.96D-02 DE= 3.10D-02 OVMax= 1.41D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 7.92D-01 3.34D-01 6.41D-01 8.19D-01 4.37D-01 E= -1706.28523638807 Delta-E= -0.125503651539 Rises=F Damp=F DIIS: error= 7.87D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28523638807 IErMin= 6 ErrMin= 7.87D-03 ErrMax= 7.87D-03 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.71D-02 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.87D-02 Coeff-Com: -0.126D-02-0.176D-02-0.434D-02 0.305D+00 0.272D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-02-0.162D-02-0.400D-02 0.281D+00 0.251D+00 0.475D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.61D-04 MaxDP=2.74D-02 DE=-1.26D-01 OVMax= 4.17D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.96D-04 CP: 7.95D-01 3.34D-01 6.23D-01 8.53D-01 4.84D-01 CP: 4.24D-01 E= -1706.29757693160 Delta-E= -0.012340543540 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29757693160 IErMin= 7 ErrMin= 3.11D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 9.36D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: -0.597D-03-0.598D-03-0.653D-02 0.127D+00 0.120D+00 0.313D+00 Coeff-Com: 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.589D-01 Coeff-En: 0.941D+00 Coeff: -0.578D-03-0.579D-03-0.633D-02 0.123D+00 0.116D+00 0.305D+00 Coeff: 0.462D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=7.77D-03 DE=-1.23D-02 OVMax= 2.36D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 7.94D-01 3.34D-01 6.25D-01 8.49D-01 4.78D-01 CP: 5.91D-01 5.82D-01 E= -1706.29885893217 Delta-E= -0.001282000567 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29885893217 IErMin= 8 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 9.36D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.209D-04 0.133D-03-0.327D-02 0.755D-02 0.106D-01 0.104D+00 Coeff-Com: 0.344D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.139D+00 0.861D+00 Coeff: 0.207D-04 0.131D-03-0.323D-02 0.745D-02 0.104D-01 0.102D+00 Coeff: 0.341D+00 0.542D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=2.68D-03 DE=-1.28D-03 OVMax= 5.48D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 7.94D-01 3.34D-01 6.25D-01 8.49D-01 4.79D-01 CP: 5.75D-01 6.70D-01 6.42D-01 E= -1706.29904621009 Delta-E= -0.000187277922 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29904621009 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.320D-04 0.396D-04-0.117D-02 0.930D-03 0.149D-02 0.369D-01 Coeff-Com: 0.142D+00 0.235D+00 0.585D+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 0.100D+01 Coeff: 0.320D-04 0.396D-04-0.117D-02 0.929D-03 0.149D-02 0.369D-01 Coeff: 0.141D+00 0.235D+00 0.586D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.26D-04 DE=-1.87D-04 OVMax= 8.10D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.71D-06 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.71D-01 6.84D-01 6.25D-01 8.21D-01 E= -1706.29904775125 Delta-E= -0.000001541153 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29904775125 IErMin=10 ErrMin= 9.92D-05 ErrMax= 9.92D-05 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.792D-06-0.158D-03-0.523D-03-0.870D-03 0.618D-02 Coeff-Com: 0.354D-01 0.645D-01 0.404D+00 0.491D+00 Coeff: 0.159D-05-0.792D-06-0.158D-03-0.523D-03-0.870D-03 0.618D-02 Coeff: 0.354D-01 0.645D-01 0.404D+00 0.491D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=2.41D-04 DE=-1.54D-06 OVMax= 3.25D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.36D-01 8.55D-01 7.67D-01 E= -1706.29904849616 Delta-E= -0.000000744908 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29904849616 IErMin=11 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 6.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.143D-05 0.103D-04-0.406D-03-0.504D-03 0.554D-03 Coeff-Com: 0.902D-02 0.183D-01 0.163D+00 0.240D+00 0.570D+00 Coeff: 0.113D-05-0.143D-05 0.103D-04-0.406D-03-0.504D-03 0.554D-03 Coeff: 0.902D-02 0.183D-01 0.163D+00 0.240D+00 0.570D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.96D-05 DE=-7.45D-07 OVMax= 1.16D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.36D-01 8.67D-01 7.83D-01 CP: 9.31D-01 E= -1706.29904853863 Delta-E= -0.000000042477 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29904853863 IErMin=12 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-06-0.817D-06 0.194D-04-0.182D-03-0.156D-03-0.349D-03 Coeff-Com: 0.928D-03 0.237D-02 0.344D-01 0.627D-01 0.249D+00 0.651D+00 Coeff: 0.385D-06-0.817D-06 0.194D-04-0.182D-03-0.156D-03-0.349D-03 Coeff: 0.928D-03 0.237D-02 0.344D-01 0.627D-01 0.249D+00 0.651D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=1.41D-05 DE=-4.25D-08 OVMax= 3.78D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.75D-01 7.90D-01 CP: 9.56D-01 9.03D-01 E= -1706.29904853897 Delta-E= -0.000000000341 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.29904853897 IErMin=13 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-06-0.307D-06 0.863D-05-0.557D-04-0.221D-04-0.263D-03 Coeff-Com: -0.741D-03-0.125D-02-0.413D-02 0.290D-02 0.637D-01 0.387D+00 Coeff-Com: 0.553D+00 Coeff: 0.110D-06-0.307D-06 0.863D-05-0.557D-04-0.221D-04-0.263D-03 Coeff: -0.741D-03-0.125D-02-0.413D-02 0.290D-02 0.637D-01 0.387D+00 Coeff: 0.553D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=6.96D-06 DE=-3.41D-10 OVMax= 2.66D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.76D-01 7.99D-01 CP: 9.60D-01 9.94D-01 8.55D-01 E= -1706.29904854039 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.29904854039 IErMin=14 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-07-0.273D-08 0.186D-05-0.397D-05 0.965D-05-0.943D-04 Coeff-Com: -0.581D-03-0.109D-02-0.756D-02-0.724D-02 0.154D-02 0.121D+00 Coeff-Com: 0.314D+00 0.580D+00 Coeff: 0.189D-07-0.273D-08 0.186D-05-0.397D-05 0.965D-05-0.943D-04 Coeff: -0.581D-03-0.109D-02-0.756D-02-0.724D-02 0.154D-02 0.121D+00 Coeff: 0.314D+00 0.580D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.62D-06 DE=-1.41D-09 OVMax= 1.00D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.77D-01 8.02D-01 CP: 9.72D-01 9.99D-01 1.02D+00 7.51D-01 E= -1706.29904853970 Delta-E= 0.000000000687 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1706.29904854039 IErMin=15 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 6.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-07 0.894D-07-0.645D-06 0.111D-04 0.123D-04-0.793D-05 Coeff-Com: -0.260D-03-0.529D-03-0.460D-02-0.593D-02-0.133D-01-0.382D-02 Coeff-Com: 0.102D+00 0.422D+00 0.504D+00 Coeff: -0.391D-07 0.894D-07-0.645D-06 0.111D-04 0.123D-04-0.793D-05 Coeff: -0.260D-03-0.529D-03-0.460D-02-0.593D-02-0.133D-01-0.382D-02 Coeff: 0.102D+00 0.422D+00 0.504D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=2.10D-06 DE= 6.87D-10 OVMax= 4.50D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.77D-01 8.03D-01 CP: 9.76D-01 1.02D+00 1.02D+00 8.86D-01 6.96D-01 E= -1706.29904853975 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1706.29904854039 IErMin=16 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-08 0.164D-07-0.271D-06 0.318D-05 0.175D-05 0.536D-05 Coeff-Com: -0.150D-05-0.219D-04-0.286D-03-0.549D-03-0.272D-02-0.112D-01 Coeff-Com: -0.170D-02 0.549D-01 0.135D+00 0.827D+00 Coeff: -0.988D-08 0.164D-07-0.271D-06 0.318D-05 0.175D-05 0.536D-05 Coeff: -0.150D-05-0.219D-04-0.286D-03-0.549D-03-0.272D-02-0.112D-01 Coeff: -0.170D-02 0.549D-01 0.135D+00 0.827D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=3.62D-07 DE=-4.91D-11 OVMax= 1.89D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.77D-01 8.03D-01 CP: 9.77D-01 1.02D+00 1.03D+00 9.01D-01 7.67D-01 CP: 9.44D-01 E= -1706.29904853750 Delta-E= 0.000000002253 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -1706.29904854039 IErMin=17 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-09-0.340D-09-0.101D-06 0.120D-05 0.279D-07 0.383D-05 Coeff-Com: 0.203D-04 0.341D-04 0.231D-03 0.171D-03-0.601D-03-0.756D-02 Coeff-Com: -0.122D-01-0.946D-02 0.308D-01 0.496D+00 0.503D+00 Coeff: -0.485D-09-0.340D-09-0.101D-06 0.120D-05 0.279D-07 0.383D-05 Coeff: 0.203D-04 0.341D-04 0.231D-03 0.171D-03-0.601D-03-0.756D-02 Coeff: -0.122D-01-0.946D-02 0.308D-01 0.496D+00 0.503D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=2.01D-07 DE= 2.25D-09 OVMax= 2.59D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 2.25D-09 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.77D-01 8.03D-01 CP: 9.77D-01 1.02D+00 1.04D+00 9.07D-01 7.64D-01 CP: 1.03D+00 7.17D-01 E= -1706.29904853436 Delta-E= 0.000000003131 Rises=F Damp=F DIIS: error= 6.76D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -1706.29904854039 IErMin=18 ErrMin= 6.76D-09 ErrMax= 6.76D-09 EMaxC= 1.00D-01 BMatC= 9.31D-15 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.19D-14 Inversion failed. Reducing to 17 matrices. Coeff-Com: -0.301D-08-0.113D-07 0.200D-06-0.197D-06 0.113D-05 0.933D-05 Coeff-Com: 0.190D-04 0.148D-03 0.170D-03 0.117D-03-0.198D-02-0.540D-02 Coeff-Com: -0.118D-01-0.241D-02 0.138D+00 0.229D+00 0.655D+00 Coeff: -0.301D-08-0.113D-07 0.200D-06-0.197D-06 0.113D-05 0.933D-05 Coeff: 0.190D-04 0.148D-03 0.170D-03 0.117D-03-0.198D-02-0.540D-02 Coeff: -0.118D-01-0.241D-02 0.138D+00 0.229D+00 0.655D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.01D-09 MaxDP=3.19D-08 DE= 3.13D-09 OVMax= 1.34D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 6.15D-10 CP: 7.94D-01 3.34D-01 6.24D-01 8.49D-01 4.78D-01 CP: 5.73D-01 6.80D-01 6.37D-01 8.77D-01 8.03D-01 CP: 9.77D-01 1.02D+00 1.04D+00 9.09D-01 7.69D-01 CP: 1.03D+00 7.63D-01 8.64D-01 E= -1706.29904853453 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 19 NSaved= 18. NSaved=18 IEnMin=13 EnMin= -1706.29904854039 IErMin=18 ErrMin= 2.42D-09 ErrMax= 2.42D-09 EMaxC= 1.00D-01 BMatC= 1.24D-15 BMatP= 9.31D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.02D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.08D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.72D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.642D-07 0.304D-06 0.193D-05 0.391D-05 0.278D-04 0.396D-04 Coeff-Com: 0.508D-04-0.202D-03-0.117D-02-0.385D-02-0.315D-02 0.142D-01 Coeff-Com: 0.535D-01 0.317D+00 0.624D+00 Coeff: 0.642D-07 0.304D-06 0.193D-05 0.391D-05 0.278D-04 0.396D-04 Coeff: 0.508D-04-0.202D-03-0.117D-02-0.385D-02-0.315D-02 0.142D-01 Coeff: 0.535D-01 0.317D+00 0.624D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.98D-10 MaxDP=1.49D-08 DE=-1.68D-10 OVMax= 3.20D-08 SCF Done: E(RB+HF-LYP) = -1706.29904853 A.U. after 19 cycles Convg = 0.3977D-09 -V/T = 3.1695 S**2 = 0.0000 KE= 7.865039508851D+02 PE=-1.022343053341D+04 EE= 4.473714456011D+03 Leave Link 502 at Thu Jul 17 12:21:51 2008, MaxMem= 1009254400 cpu: 3120.0 (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= 42538 LenC2= 6798 LenP2D= 27860. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 12:22:25 2008, MaxMem= 1009254400 cpu: 91.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 12:22:36 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 12:25:13 2008, MaxMem= 1009254400 cpu: 584.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.51617026D+00-1.96996083D-04 1.42055308D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000006632 0.000227583 -0.000235639 2 7 0.000017034 -0.000110585 0.004180796 3 6 -0.002260108 0.000051596 -0.003085638 4 6 0.002241771 0.000031295 -0.003084255 5 6 -0.000432588 0.000002618 0.001567035 6 6 0.000451546 -0.000001107 0.001592584 7 6 -0.000019180 0.000008466 -0.001670309 8 1 0.000382583 -0.000019487 -0.000050211 9 1 -0.000380913 -0.000018915 -0.000051646 10 1 0.000177305 -0.000001896 -0.000057963 11 1 -0.000180414 0.000000213 -0.000063681 12 1 0.000004760 -0.000002079 0.000365069 13 47 -0.000004943 -0.000002835 0.001210374 14 47 -0.000469723 -0.000542669 -0.000091411 15 47 0.000704905 0.000365824 -0.000180426 16 47 -0.000729526 0.000330200 -0.000165031 17 47 0.000505315 -0.000521945 -0.000096636 18 47 0.000008243 -0.000108447 -0.000197916 19 47 0.000409548 0.000223832 0.000191589 20 47 -0.000002600 -0.000112942 -0.000271349 21 47 -0.000416385 0.000201281 0.000194663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180796 RMS 0.000975465 Leave Link 716 at Thu Jul 17 12:25:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002695483 RMS 0.000348536 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.36D+00 RLast= 1.81D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00022 0.00231 0.00472 0.00986 0.01300 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02133 0.02160 0.02198 0.02281 0.02663 Eigenvalues --- 0.02721 0.03203 0.04105 0.04550 0.05472 Eigenvalues --- 0.05639 0.05991 0.06010 0.06214 0.06243 Eigenvalues --- 0.06332 0.06791 0.07299 0.07452 0.08112 Eigenvalues --- 0.08538 0.08940 0.09384 0.09565 0.11085 Eigenvalues --- 0.11892 0.12228 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16634 0.22000 0.22137 0.25000 Eigenvalues --- 0.28810 0.35038 0.35084 0.35201 0.35275 Eigenvalues --- 0.36407 0.40787 0.42760 0.44570 0.46916 Eigenvalues --- 0.53622 3.704101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34888749D-05. Quartic linear search produced a step of 0.41995. Iteration 1 RMS(Cart)= 0.01192014 RMS(Int)= 0.00014939 Iteration 2 RMS(Cart)= 0.00008580 RMS(Int)= 0.00008407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51126 -0.00036 0.00106 0.00060 0.00165 4.51291 R2 5.57251 -0.00021 0.00521 0.00653 0.01178 5.58429 R3 5.55201 -0.00017 -0.00325 -0.00719 -0.01046 5.54155 R4 5.55335 -0.00018 -0.00294 -0.00685 -0.00981 5.54354 R5 5.57065 -0.00020 0.00471 0.00598 0.01073 5.58138 R6 2.57675 -0.00270 0.00152 0.00156 0.00308 2.57983 R7 2.57671 -0.00268 0.00151 0.00155 0.00306 2.57977 R8 2.65256 0.00086 -0.00061 -0.00065 -0.00126 2.65131 R9 2.05103 0.00035 -0.00019 -0.00015 -0.00034 2.05069 R10 2.65253 0.00087 -0.00062 -0.00065 -0.00127 2.65126 R11 2.05104 0.00035 -0.00019 -0.00014 -0.00034 2.05070 R12 2.66152 -0.00063 0.00026 0.00027 0.00053 2.66205 R13 2.05099 0.00013 -0.00006 -0.00005 -0.00010 2.05089 R14 2.66157 -0.00065 0.00027 0.00028 0.00055 2.66213 R15 2.05099 0.00013 -0.00006 -0.00005 -0.00011 2.05089 R16 2.05208 0.00037 -0.00025 -0.00023 -0.00048 2.05160 R17 5.65120 -0.00022 0.00562 0.00413 0.00969 5.66089 R18 5.66737 -0.00043 0.00975 0.01014 0.01998 5.68735 R19 5.66683 -0.00043 0.00964 0.01003 0.01976 5.68659 R20 5.65058 -0.00021 0.00541 0.00388 0.00924 5.65982 R21 5.67953 -0.00001 -0.03820 -0.04091 -0.07942 5.60011 R22 5.95401 0.00036 0.02737 0.03574 0.06304 6.01705 R23 5.72729 -0.00021 -0.02109 -0.02489 -0.04609 5.68120 R24 5.95408 0.00036 0.02752 0.03595 0.06340 6.01748 R25 5.35424 -0.00012 -0.00239 -0.00341 -0.00583 5.34841 R26 5.35653 0.00029 -0.00202 -0.00187 -0.00391 5.35261 R27 5.32039 0.00013 0.00090 0.00150 0.00248 5.32286 R28 5.31462 -0.00020 -0.00034 0.00020 -0.00009 5.31454 R29 5.39527 -0.00024 0.00612 0.00615 0.01203 5.40730 R30 5.32552 0.00008 0.00374 0.00633 0.01029 5.33581 R31 5.30017 0.00012 -0.00255 -0.00165 -0.00415 5.29602 R32 5.35398 -0.00012 -0.00246 -0.00350 -0.00598 5.34800 R33 5.32600 0.00007 0.00396 0.00657 0.01075 5.33675 R34 5.29988 0.00013 -0.00272 -0.00186 -0.00453 5.29535 R35 5.31486 -0.00021 -0.00018 0.00035 0.00023 5.31510 R36 5.32002 0.00014 0.00075 0.00135 0.00217 5.32219 A1 2.38768 -0.00005 -0.00150 -0.00176 -0.00326 2.38443 A2 2.39356 0.00000 0.00158 0.00150 0.00304 2.39660 A3 2.39430 0.00000 0.00184 0.00179 0.00360 2.39791 A4 2.38847 -0.00005 -0.00122 -0.00144 -0.00265 2.38582 A5 1.50114 0.00005 -0.00037 -0.00009 -0.00049 1.50065 A6 1.50108 0.00005 -0.00039 -0.00012 -0.00056 1.50052 A7 2.10877 -0.00067 0.00079 0.00077 0.00155 2.11032 A8 2.10865 -0.00068 0.00074 0.00070 0.00143 2.11008 A9 2.06576 0.00135 -0.00153 -0.00147 -0.00300 2.06276 A10 2.13796 -0.00032 0.00060 0.00057 0.00117 2.13914 A11 2.02867 0.00033 -0.00080 -0.00076 -0.00156 2.02711 A12 2.11655 -0.00001 0.00019 0.00019 0.00039 2.11694 A13 2.13796 -0.00032 0.00060 0.00057 0.00117 2.13914 A14 2.02868 0.00033 -0.00080 -0.00076 -0.00156 2.02712 A15 2.11654 -0.00001 0.00019 0.00020 0.00039 2.11693 A16 2.07598 -0.00043 0.00043 0.00042 0.00084 2.07683 A17 2.09161 0.00008 -0.00003 -0.00007 -0.00010 2.09151 A18 2.11559 0.00035 -0.00040 -0.00034 -0.00074 2.11485 A19 2.07599 -0.00043 0.00043 0.00042 0.00085 2.07684 A20 2.09167 0.00007 -0.00001 -0.00006 -0.00007 2.09160 A21 2.11552 0.00036 -0.00042 -0.00036 -0.00077 2.11475 A22 2.07271 0.00015 -0.00054 -0.00050 -0.00104 2.07167 A23 2.10528 -0.00008 0.00028 0.00026 0.00054 2.10583 A24 2.10519 -0.00007 0.00026 0.00024 0.00050 2.10569 A25 1.46970 0.00009 -0.00243 -0.00239 -0.00483 1.46487 A26 1.96010 0.00010 0.00166 0.00229 0.00385 1.96395 A27 1.93386 0.00004 -0.00483 -0.00516 -0.00996 1.92390 A28 1.46913 0.00009 -0.00258 -0.00255 -0.00513 1.46400 A29 1.93451 0.00006 -0.00478 -0.00552 -0.01030 1.92421 A30 1.95617 0.00010 -0.00017 0.00034 0.00015 1.95632 A31 1.95626 0.00010 -0.00015 0.00036 0.00019 1.95644 A32 1.93457 0.00005 -0.00476 -0.00549 -0.01025 1.92432 A33 1.96023 0.00010 0.00171 0.00234 0.00396 1.96419 A34 1.93370 0.00005 -0.00491 -0.00524 -0.01012 1.92358 A35 1.55095 0.00006 -0.00037 -0.00050 -0.00077 1.55018 A36 2.89390 0.00019 0.00417 0.00560 0.00962 2.90352 A37 1.55023 0.00006 -0.00055 -0.00069 -0.00115 1.54907 A38 1.55287 -0.00003 -0.00018 0.00006 -0.00008 1.55280 A39 2.83327 0.00003 -0.00976 -0.01112 -0.02076 2.81251 A40 1.55327 -0.00003 -0.00011 0.00013 0.00006 1.55333 A41 1.65584 -0.00009 0.00100 0.00052 0.00154 1.65738 A42 2.10510 -0.00006 0.00167 0.00193 0.00347 2.10857 A43 2.08978 0.00004 -0.00232 -0.00330 -0.00575 2.08403 A44 1.57407 -0.00005 0.00066 0.00064 0.00129 1.57536 A45 2.17462 -0.00009 -0.00353 -0.00384 -0.00734 2.16728 A46 2.21799 0.00008 0.00561 0.00730 0.01284 2.23083 A47 1.75765 0.00002 0.00122 0.00231 0.00368 1.76133 A48 1.65663 -0.00005 0.00182 0.00198 0.00381 1.66044 A49 2.09697 0.00004 -0.00006 -0.00019 -0.00043 2.09653 A50 2.10095 -0.00007 0.00110 0.00169 0.00266 2.10361 A51 1.56747 0.00005 -0.00068 -0.00066 -0.00132 1.56616 A52 2.15657 0.00007 -0.00924 -0.01027 -0.01951 2.13706 A53 2.21557 0.00010 0.00501 0.00668 0.01165 2.22722 A54 1.74643 0.00010 -0.00290 -0.00253 -0.00515 1.74128 A55 1.65648 -0.00005 0.00179 0.00194 0.00372 1.66020 A56 2.09638 0.00004 -0.00023 -0.00038 -0.00079 2.09559 A57 2.10049 -0.00007 0.00101 0.00160 0.00248 2.10297 A58 1.56688 0.00005 -0.00084 -0.00084 -0.00167 1.56521 A59 2.21575 0.00010 0.00503 0.00669 0.01168 2.22743 A60 2.15646 0.00007 -0.00930 -0.01034 -0.01962 2.13683 A61 1.74725 0.00010 -0.00273 -0.00234 -0.00478 1.74246 A62 1.65632 -0.00009 0.00114 0.00067 0.00183 1.65815 A63 2.09018 0.00005 -0.00225 -0.00322 -0.00561 2.08457 A64 2.10582 -0.00006 0.00188 0.00216 0.00392 2.10974 A65 1.57476 -0.00005 0.00086 0.00086 0.00170 1.57646 A66 2.21830 0.00008 0.00567 0.00737 0.01298 2.23128 A67 2.17478 -0.00009 -0.00347 -0.00377 -0.00720 2.16758 A68 1.75719 0.00002 0.00110 0.00218 0.00342 1.76061 D1 -2.37288 -0.00003 0.00041 0.00074 0.00110 -2.37179 D2 0.77465 -0.00005 0.00151 0.00160 0.00306 0.77770 D3 2.34448 0.00000 0.00158 0.00221 0.00382 2.34830 D4 -0.79118 -0.00002 0.00268 0.00306 0.00578 -0.78540 D5 0.75257 0.00002 -0.00557 -0.00633 -0.01193 0.74064 D6 -2.38308 0.00000 -0.00446 -0.00547 -0.00997 -2.39305 D7 -0.81489 0.00005 -0.00499 -0.00553 -0.01046 -0.82535 D8 2.33264 0.00003 -0.00389 -0.00467 -0.00850 2.32414 D9 3.13587 -0.00001 -0.00252 -0.00280 -0.00528 3.13059 D10 2.06769 0.00007 0.00349 0.00439 0.00791 2.07559 D11 -2.01787 0.00008 0.00470 0.00656 0.01122 -2.00665 D12 0.00527 -0.00004 0.00155 0.00199 0.00352 0.00879 D13 -1.06291 0.00004 0.00756 0.00919 0.01671 -1.04621 D14 1.13472 0.00005 0.00877 0.01135 0.02001 1.15473 D15 3.13482 -0.00001 -0.00291 -0.00329 -0.00626 3.12856 D16 -2.09278 0.00000 -0.01323 -0.01446 -0.02764 -2.12041 D17 2.00747 -0.00013 -0.00971 -0.01206 -0.02183 1.98564 D18 0.00541 -0.00004 0.00159 0.00203 0.00360 0.00901 D19 1.06100 -0.00003 -0.00873 -0.00913 -0.01778 1.04322 D20 -1.12194 -0.00017 -0.00521 -0.00674 -0.01198 -1.13392 D21 -3.13578 0.00001 0.00256 0.00289 0.00551 -3.13027 D22 2.09176 0.00000 0.01288 0.01405 0.02687 2.11863 D23 -2.00833 0.00013 0.00935 0.01164 0.02105 -1.98728 D24 -0.00526 0.00004 -0.00154 -0.00198 -0.00349 -0.00875 D25 -1.06090 0.00003 0.00877 0.00918 0.01787 -1.04304 D26 1.12219 0.00017 0.00525 0.00677 0.01205 1.13424 D27 -3.13490 0.00001 0.00288 0.00321 0.00604 -3.12886 D28 2.01858 -0.00008 -0.00439 -0.00619 -0.01053 2.00805 D29 -2.06645 -0.00007 -0.00305 -0.00389 -0.00697 -2.07342 D30 -0.00543 0.00004 -0.00160 -0.00205 -0.00362 -0.00905 D31 -1.13513 -0.00005 -0.00887 -0.01145 -0.02020 -1.15533 D32 1.06302 -0.00004 -0.00753 -0.00915 -0.01664 1.04639 D33 -3.13558 -0.00002 0.00112 0.00088 0.00199 -3.13358 D34 0.00618 -0.00002 0.00116 0.00093 0.00208 0.00826 D35 0.00022 -0.00001 0.00005 0.00005 0.00010 0.00032 D36 -3.14121 -0.00001 0.00009 0.00010 0.00019 -3.14102 D37 3.13555 0.00002 -0.00112 -0.00088 -0.00200 3.13355 D38 -0.00635 0.00002 -0.00120 -0.00095 -0.00214 -0.00849 D39 -0.00025 0.00001 -0.00005 -0.00006 -0.00011 -0.00036 D40 3.14104 0.00001 -0.00013 -0.00012 -0.00025 3.14079 D41 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 D42 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D43 3.14140 0.00000 -0.00005 -0.00007 -0.00012 3.14128 D44 -0.00018 0.00000 -0.00004 -0.00004 -0.00008 -0.00027 D45 0.00008 0.00000 0.00001 0.00003 0.00005 0.00012 D46 3.14156 0.00000 -0.00001 -0.00001 -0.00003 3.14153 D47 -3.14119 0.00000 0.00009 0.00010 0.00019 -3.14100 D48 0.00029 0.00000 0.00006 0.00005 0.00011 0.00040 D49 -0.00015 0.00000 -0.00003 -0.00001 -0.00004 -0.00019 D50 3.14148 0.00000 -0.00002 -0.00001 -0.00003 3.14145 D51 3.14143 0.00000 -0.00004 -0.00003 -0.00008 3.14136 D52 -0.00012 0.00000 -0.00003 -0.00004 -0.00006 -0.00019 D53 0.00013 0.00000 0.00003 0.00000 0.00003 0.00015 D54 -3.14151 0.00000 0.00002 0.00000 0.00002 -3.14149 D55 -3.14135 0.00000 0.00006 0.00005 0.00010 -3.14125 D56 0.00020 0.00000 0.00004 0.00005 0.00009 0.00029 D57 -0.00518 0.00004 -0.00152 -0.00194 -0.00341 -0.00859 D58 0.85898 0.00011 0.00036 0.00046 0.00078 0.85976 D59 -0.84511 -0.00002 0.00230 0.00243 0.00465 -0.84046 D60 -0.00535 0.00004 -0.00157 -0.00201 -0.00356 -0.00891 D61 0.83885 0.00000 -0.00455 -0.00529 -0.00972 0.82914 D62 -0.86606 -0.00004 -0.00205 -0.00296 -0.00496 -0.87103 D63 0.00520 -0.00004 0.00152 0.00196 0.00346 0.00866 D64 0.86624 0.00004 0.00209 0.00301 0.00506 0.87130 D65 -0.83920 0.00000 0.00449 0.00523 0.00961 -0.82959 D66 0.00533 -0.00004 0.00157 0.00199 0.00352 0.00885 D67 -0.85823 -0.00012 -0.00013 -0.00020 -0.00028 -0.85851 D68 0.84500 0.00002 -0.00229 -0.00242 -0.00462 0.84038 D69 -0.00039 0.00000 -0.00009 -0.00009 -0.00018 -0.00057 D70 -0.91513 -0.00005 -0.00414 -0.00494 -0.00877 -0.92390 D71 0.91515 -0.00002 0.00277 0.00293 0.00555 0.92070 D72 0.00040 -0.00007 -0.00129 -0.00192 -0.00303 -0.00263 D73 0.00039 0.00000 0.00009 0.00009 0.00019 0.00058 D74 0.88705 -0.00001 -0.00291 -0.00366 -0.00672 0.88032 D75 -0.88586 0.00001 0.00318 0.00396 0.00730 -0.87856 D76 0.00080 0.00000 0.00018 0.00020 0.00039 0.00118 D77 0.00039 0.00000 0.00009 0.00009 0.00018 0.00057 D78 -0.88690 0.00007 0.00322 0.00413 0.00753 -0.87937 D79 0.88822 -0.00007 -0.00295 -0.00384 -0.00696 0.88126 D80 0.00093 0.00000 0.00018 0.00020 0.00039 0.00132 D81 -0.00039 0.00000 -0.00009 -0.00009 -0.00018 -0.00057 D82 -0.91661 0.00002 -0.00314 -0.00332 -0.00632 -0.92292 D83 0.91371 0.00005 0.00377 0.00454 0.00801 0.92173 D84 -0.00250 0.00008 0.00072 0.00131 0.00188 -0.00062 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.073662 0.001800 NO RMS Displacement 0.011918 0.001200 NO Predicted change in Energy=-1.036759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 12:25:35 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.002257 -0.007125 -0.150612 2 7 0 0.000991 -0.004611 2.237517 3 6 0 1.171807 -0.017497 2.939485 4 6 0 -1.170781 0.000499 2.937929 5 6 0 1.211394 -0.025960 4.341911 6 6 0 -1.212340 -0.007387 4.340277 7 6 0 -0.000968 -0.020967 5.059255 8 1 0 2.082832 -0.020665 2.349879 9 1 0 -2.080975 0.011548 2.347129 10 1 0 2.167673 -0.036135 4.855008 11 1 0 -2.169292 -0.002801 4.852197 12 1 0 -0.001815 -0.027411 6.144897 13 47 0 0.000162 0.038892 -4.536396 14 47 0 -1.437521 1.420162 -2.300584 15 47 0 -1.407639 -1.409934 -2.305524 16 47 0 1.453452 -1.366441 -2.307417 17 47 0 1.394636 1.462980 -2.300834 18 47 0 0.044232 -2.906167 -4.209734 19 47 0 3.141167 0.077578 -4.015818 20 47 0 -0.045121 3.020462 -4.153761 21 47 0 -3.140462 -0.019759 -4.014012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.388130 0.000000 3 C 3.304035 1.365186 0.000000 4 C 3.303809 1.365156 2.342657 0.000000 5 C 4.652432 2.427757 1.403010 2.765252 0.000000 6 C 4.652239 2.427710 2.765226 1.402986 2.423806 7 C 5.209885 2.821786 2.422568 2.422591 1.408697 8 H 3.252911 2.084933 1.085179 3.306395 2.174310 9 H 3.252525 2.084912 3.306406 1.085182 3.849708 10 H 5.453998 3.398053 2.159011 3.849910 1.085284 11 H 5.453782 3.398041 3.849886 2.159041 3.419059 12 H 6.295542 3.907447 3.413525 3.413488 2.173163 13 Ag 4.386026 6.774052 7.567345 7.565587 8.960782 14 Ag 2.955079 4.969272 6.027751 5.434024 7.295941 15 Ag 2.932461 4.959676 6.008538 5.434999 7.277575 16 Ag 2.933516 4.961920 5.424845 6.022356 6.787418 17 Ag 2.953538 4.969175 5.449991 6.013722 6.810035 18 Ag 4.988254 7.070215 7.792764 7.811149 9.098818 19 Ag 4.979935 6.997976 7.229361 8.182508 8.578250 20 Ag 5.019336 7.071183 7.811802 7.789695 9.112407 21 Ag 4.980232 6.996469 8.182102 7.225617 9.421260 6 7 8 9 10 6 C 0.000000 7 C 1.408736 0.000000 8 H 3.849678 3.418032 0.000000 9 H 2.174287 3.418057 4.163933 0.000000 10 H 3.419103 2.178290 2.506614 4.933836 0.000000 11 H 1.085283 2.178263 4.933809 2.506665 4.337093 12 H 2.173114 1.085662 4.329892 4.329834 2.523998 13 Ag 8.959219 9.595837 7.194570 7.191300 9.638579 14 Ag 6.796296 7.635952 6.007968 4.898925 8.143754 15 Ag 6.794994 7.625478 5.982159 4.911331 8.120554 16 Ag 7.290083 7.628465 4.888520 6.004651 7.319847 17 Ag 7.284412 7.636800 4.929903 5.982482 7.351939 18 Ag 9.115075 9.707758 7.450539 7.484786 9.742465 19 Ag 9.422556 9.604148 6.453822 8.231782 8.924807 20 Ag 9.092796 9.702159 7.488255 7.447136 9.767147 21 Ag 8.573911 9.601073 8.232977 6.448846 10.336154 11 12 13 14 15 11 H 0.000000 12 H 2.523813 0.000000 13 Ag 9.636075 10.681498 0.000000 14 Ag 7.329570 8.688088 2.995612 0.000000 15 Ag 7.334379 8.677403 3.009616 2.830257 0.000000 16 Ag 8.139033 8.680577 3.009212 4.015336 2.861422 17 Ag 8.125020 8.689172 2.995049 2.832481 4.013278 18 Ag 9.769740 10.747453 2.963448 4.955559 2.823590 19 Ag 10.336785 10.636235 3.184087 5.070399 5.082267 20 Ag 9.734450 10.740287 3.006363 2.816736 4.990074 21 Ag 8.919256 10.632713 3.184312 2.812333 2.802533 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.830040 0.000000 18 Ag 2.824087 4.955495 0.000000 19 Ag 2.802179 2.812628 4.304805 0.000000 20 Ag 4.989952 2.816379 5.927567 4.339588 0.000000 21 Ag 5.082329 5.069577 4.302550 6.282384 4.340923 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.329924 -0.002180 -0.014477 2 7 0 -4.717941 -0.001654 0.008684 3 6 0 -5.419731 -1.172523 -0.008424 4 6 0 -5.418546 1.169817 0.030143 5 6 0 -6.822169 -1.212456 -0.005115 6 6 0 -6.820919 1.211022 0.034741 7 6 0 -7.539715 -0.000401 0.016729 8 1 0 -4.829969 -2.083308 -0.024692 9 1 0 -4.827878 2.080057 0.044084 10 1 0 -7.335120 -2.168763 -0.019259 11 1 0 -7.332996 2.167742 0.052158 12 1 0 -8.625373 0.000177 0.019674 13 47 0 2.056094 0.000830 -0.006343 14 47 0 -0.168018 1.425651 1.406775 15 47 0 -0.187534 1.420634 -1.423411 16 47 0 -0.184622 -1.440728 -1.405079 17 47 0 -0.166761 -1.406773 1.424701 18 47 0 1.703999 -0.017464 -2.948743 19 47 0 1.536576 -3.140550 0.009237 20 47 0 1.699235 0.019803 2.978705 21 47 0 1.532517 3.141691 -0.032878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0871790 0.0636555 0.0611296 Leave Link 202 at Thu Jul 17 12:25:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3255.7444396144 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 Thu Jul 17 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= 42538 LenC2= 6798 LenP2D= 27848. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 12:26:23 2008, MaxMem= 1009254400 cpu: 61.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 12:26:34 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13377.4789281082 Leave Link 401 at Thu Jul 17 12:27:02 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29883482959 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29883482959 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 9.32D-05 BMatP= 9.32D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-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=2.06D-04 MaxDP=7.78D-03 OVMax= 1.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 E= -1706.29893903010 Delta-E= -0.000104200513 Rises=F Damp=T DIIS: error= 5.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29893903010 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 9.32D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.983D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.978D+00 0.198D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=5.42D-03 DE=-1.04D-04 OVMax= 3.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.57D-05 CP: 1.00D+00 2.08D+00 E= -1706.29904483091 Delta-E= -0.000105800811 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29904483091 IErMin= 3 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: -0.674D+00 0.130D+01 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.671D+00 0.129D+01 0.378D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.11D-03 DE=-1.06D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 2.12D+00 6.54D-01 E= -1706.29906201281 Delta-E= -0.000017181897 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29906201281 IErMin= 4 ErrMin= 9.13D-05 ErrMax= 9.13D-05 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D+00 0.415D+00 0.205D+00 0.598D+00 Coeff: -0.219D+00 0.415D+00 0.205D+00 0.598D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=3.75D-04 DE=-1.72D-05 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.18D-06 CP: 1.00D+00 2.14D+00 6.39D-01 9.64D-01 E= -1706.29906261121 Delta-E= -0.000000598400 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29906261121 IErMin= 5 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.862D-01 0.100D+00 0.429D+00 0.433D+00 Coeff: -0.483D-01 0.862D-01 0.100D+00 0.429D+00 0.433D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=2.16D-04 DE=-5.98D-07 OVMax= 2.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 2.15D+00 6.83D-01 1.04D+00 7.38D-01 E= -1706.29906292685 Delta-E= -0.000000315635 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29906292685 IErMin= 6 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-01-0.963D-01 0.155D-01 0.130D+00 0.187D+00 0.715D+00 Coeff: 0.491D-01-0.963D-01 0.155D-01 0.130D+00 0.187D+00 0.715D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=6.66D-05 DE=-3.16D-07 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.00D+00 2.15D+00 7.17D-01 1.07D+00 7.89D-01 CP: 9.51D-01 E= -1706.29906296893 Delta-E= -0.000000042081 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29906296893 IErMin= 7 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-01-0.574D-01 0.314D-02 0.493D-01 0.584D-01 0.362D+00 Coeff-Com: 0.555D+00 Coeff: 0.295D-01-0.574D-01 0.314D-02 0.493D-01 0.584D-01 0.362D+00 Coeff: 0.555D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=2.68D-05 DE=-4.21D-08 OVMax= 4.12D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 2.15D+00 7.21D-01 1.08D+00 7.80D-01 CP: 1.04D+00 8.10D-01 E= -1706.29906297207 Delta-E= -0.000000003144 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29906297207 IErMin= 8 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-02-0.141D-01-0.158D-02 0.128D-02-0.123D-01 0.512D-01 Coeff-Com: 0.398D+00 0.570D+00 Coeff: 0.735D-02-0.141D-01-0.158D-02 0.128D-02-0.123D-01 0.512D-01 Coeff: 0.398D+00 0.570D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=9.36D-06 DE=-3.14D-09 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 2.15D+00 7.24D-01 1.09D+00 7.84D-01 CP: 1.04D+00 9.60D-01 6.77D-01 E= -1706.29906297335 Delta-E= -0.000000001283 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29906297335 IErMin= 9 ErrMin= 4.57D-07 ErrMax= 4.57D-07 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.953D-04-0.523D-03-0.239D-02-0.944D-02-0.186D-01 Coeff-Com: 0.132D+00 0.291D+00 0.608D+00 Coeff: 0.100D-03-0.953D-04-0.523D-03-0.239D-02-0.944D-02-0.186D-01 Coeff: 0.132D+00 0.291D+00 0.608D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=2.92D-06 DE=-1.28D-09 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 2.15D+00 7.24D-01 1.08D+00 7.88D-01 CP: 1.04D+00 9.61D-01 7.76D-01 7.72D-01 E= -1706.29906297418 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29906297418 IErMin=10 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 9.76D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03 0.169D-02-0.164D-03-0.198D-02-0.572D-02-0.202D-01 Coeff-Com: 0.406D-01 0.124D+00 0.402D+00 0.460D+00 Coeff: -0.850D-03 0.169D-02-0.164D-03-0.198D-02-0.572D-02-0.202D-01 Coeff: 0.406D-01 0.124D+00 0.402D+00 0.460D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.22D-06 DE=-8.22D-10 OVMax= 2.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 2.15D+00 7.24D-01 1.09D+00 7.88D-01 CP: 1.05D+00 9.75D-01 7.61D-01 8.11D-01 6.16D-01 E= -1706.29906297256 Delta-E= 0.000000001613 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29906297418 IErMin=11 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 9.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-03 0.124D-02-0.904D-04-0.141D-02-0.309D-02-0.116D-01 Coeff-Com: 0.525D-02 0.378D-01 0.185D+00 0.279D+00 0.509D+00 Coeff: -0.630D-03 0.124D-02-0.904D-04-0.141D-02-0.309D-02-0.116D-01 Coeff: 0.525D-02 0.378D-01 0.185D+00 0.279D+00 0.509D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=5.75D-07 DE= 1.61D-09 OVMax= 8.90D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.28D-09 CP: 1.00D+00 2.15D+00 7.24D-01 1.09D+00 7.88D-01 CP: 1.05D+00 9.78D-01 7.67D-01 8.11D-01 6.36D-01 CP: 7.75D-01 E= -1706.29906297138 Delta-E= 0.000000001184 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29906297418 IErMin=12 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.359D-03-0.845D-06-0.315D-03-0.768D-03-0.277D-02 Coeff-Com: -0.138D-02 0.444D-02 0.386D-01 0.722D-01 0.248D+00 0.642D+00 Coeff: -0.183D-03 0.359D-03-0.845D-06-0.315D-03-0.768D-03-0.277D-02 Coeff: -0.138D-02 0.444D-02 0.386D-01 0.722D-01 0.248D+00 0.642D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=1.15D-07 DE= 1.18D-09 OVMax= 2.15D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.68D-09 CP: 1.00D+00 2.15D+00 7.24D-01 1.09D+00 7.87D-01 CP: 1.05D+00 9.78D-01 7.67D-01 8.18D-01 6.29D-01 CP: 8.05D-01 9.01D-01 E= -1706.29906297609 Delta-E= -0.000000004713 Rises=F Damp=F DIIS: error= 6.47D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.29906297609 IErMin=13 ErrMin= 6.47D-09 ErrMax= 6.47D-09 EMaxC= 1.00D-01 BMatC= 9.56D-15 BMatP= 6.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.404D-04 0.109D-04-0.333D-05-0.149D-04-0.685D-04 Coeff-Com: -0.114D-02-0.173D-02-0.188D-02 0.553D-02 0.642D-01 0.337D+00 Coeff-Com: 0.598D+00 Coeff: -0.212D-04 0.404D-04 0.109D-04-0.333D-05-0.149D-04-0.685D-04 Coeff: -0.114D-02-0.173D-02-0.188D-02 0.553D-02 0.642D-01 0.337D+00 Coeff: 0.598D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.98D-10 MaxDP=3.80D-08 DE=-4.71D-09 OVMax= 9.40D-08 SCF Done: E(RB+HF-LYP) = -1706.29906298 A.U. after 13 cycles Convg = 0.9981D-09 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864985190632D+02 PE=-1.022109806724D+04 EE= 4.472556045585D+03 Leave Link 502 at Thu Jul 17 12:35:40 2008, MaxMem= 1009254400 cpu: 2024.9 (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= 42538 LenC2= 6798 LenP2D= 27848. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 12:36:14 2008, MaxMem= 1009254400 cpu: 92.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 12:36:25 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 12:39:03 2008, MaxMem= 1009254400 cpu: 586.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.51710965D+00-4.27602543D-04 2.46525123D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000011234 0.000439989 -0.000197771 2 7 0.000021962 -0.000140387 0.005987881 3 6 -0.003225014 0.000071940 -0.004428021 4 6 0.003202461 0.000027470 -0.004424546 5 6 -0.000617179 0.000009149 0.002242716 6 6 0.000643037 0.000001250 0.002279685 7 6 -0.000026920 0.000006257 -0.002360975 8 1 0.000526011 -0.000029078 -0.000064809 9 1 -0.000523741 -0.000026184 -0.000067145 10 1 0.000245269 -0.000003519 -0.000073160 11 1 -0.000249805 0.000000326 -0.000081366 12 1 0.000006579 -0.000002412 0.000515907 13 47 -0.000008724 0.000128341 0.001596795 14 47 -0.000761457 -0.000754313 -0.000138465 15 47 0.000913500 0.000419105 -0.000460458 16 47 -0.000951115 0.000366424 -0.000436532 17 47 0.000814150 -0.000719402 -0.000144553 18 47 0.000015489 -0.000246489 -0.000121716 19 47 0.000556529 0.000302442 0.000362884 20 47 -0.000005165 -0.000120492 -0.000356562 21 47 -0.000564634 0.000269585 0.000370211 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987881 RMS 0.001392602 Leave Link 716 at Thu Jul 17 12:39:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003857921 RMS 0.000497176 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.39D+00 RLast= 1.66D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00021 0.00231 0.00609 0.01066 0.01299 Eigenvalues --- 0.01930 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02281 0.02670 Eigenvalues --- 0.02712 0.03179 0.04097 0.04578 0.05447 Eigenvalues --- 0.05644 0.06003 0.06018 0.06189 0.06242 Eigenvalues --- 0.06415 0.06719 0.07283 0.07487 0.08097 Eigenvalues --- 0.08550 0.08940 0.09382 0.09579 0.11089 Eigenvalues --- 0.12239 0.12384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16090 0.16638 0.22000 0.22136 0.24999 Eigenvalues --- 0.28783 0.35038 0.35084 0.35201 0.35272 Eigenvalues --- 0.36379 0.40786 0.42756 0.44570 0.46931 Eigenvalues --- 0.53619 3.969411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.39135691D-05. Quartic linear search produced a step of 0.57625. Iteration 1 RMS(Cart)= 0.01454739 RMS(Int)= 0.00021334 Iteration 2 RMS(Cart)= 0.00012666 RMS(Int)= 0.00011354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51291 -0.00047 0.00095 0.00001 0.00096 4.51387 R2 5.58429 -0.00029 0.00679 0.00965 0.01648 5.60077 R3 5.54155 -0.00015 -0.00603 -0.01225 -0.01829 5.52326 R4 5.54354 -0.00015 -0.00565 -0.01186 -0.01752 5.52602 R5 5.58138 -0.00028 0.00618 0.00903 0.01525 5.59663 R6 2.57983 -0.00386 0.00178 0.00172 0.00349 2.58332 R7 2.57977 -0.00383 0.00177 0.00171 0.00347 2.58325 R8 2.65131 0.00126 -0.00073 -0.00067 -0.00140 2.64991 R9 2.05069 0.00048 -0.00020 -0.00018 -0.00037 2.05032 R10 2.65126 0.00127 -0.00073 -0.00068 -0.00142 2.64984 R11 2.05070 0.00048 -0.00019 -0.00018 -0.00037 2.05033 R12 2.66205 -0.00091 0.00031 0.00028 0.00059 2.66264 R13 2.05089 0.00018 -0.00006 -0.00006 -0.00012 2.05077 R14 2.66213 -0.00093 0.00032 0.00029 0.00061 2.66274 R15 2.05089 0.00018 -0.00006 -0.00006 -0.00012 2.05077 R16 2.05160 0.00052 -0.00028 -0.00025 -0.00053 2.05107 R17 5.66089 -0.00028 0.00558 0.00189 0.00738 5.66827 R18 5.68735 -0.00061 0.01151 0.01075 0.02240 5.70975 R19 5.68659 -0.00060 0.01139 0.01063 0.02215 5.70874 R20 5.65982 -0.00027 0.00532 0.00158 0.00681 5.66663 R21 5.60011 0.00012 -0.04577 -0.04433 -0.09049 5.50962 R22 6.01705 0.00053 0.03633 0.04629 0.08249 6.09954 R23 5.68120 -0.00027 -0.02656 -0.02929 -0.05597 5.62523 R24 6.01748 0.00053 0.03653 0.04657 0.08297 6.10045 R25 5.34841 -0.00014 -0.00336 -0.00381 -0.00723 5.34118 R26 5.35261 0.00047 -0.00225 -0.00197 -0.00425 5.34837 R27 5.32286 0.00018 0.00143 0.00209 0.00361 5.32647 R28 5.31454 -0.00032 -0.00005 0.00125 0.00131 5.31585 R29 5.40730 -0.00030 0.00693 0.00751 0.01416 5.42147 R30 5.33581 0.00004 0.00593 0.00878 0.01497 5.35078 R31 5.29602 0.00011 -0.00239 -0.00184 -0.00414 5.29188 R32 5.34800 -0.00013 -0.00345 -0.00393 -0.00744 5.34056 R33 5.33675 0.00003 0.00620 0.00906 0.01552 5.35227 R34 5.29535 0.00013 -0.00261 -0.00212 -0.00465 5.29070 R35 5.31510 -0.00033 0.00013 0.00143 0.00168 5.31678 R36 5.32219 0.00019 0.00125 0.00191 0.00324 5.32543 A1 2.38443 -0.00007 -0.00188 -0.00208 -0.00394 2.38048 A2 2.39660 0.00001 0.00175 0.00133 0.00304 2.39964 A3 2.39791 0.00001 0.00208 0.00168 0.00372 2.40162 A4 2.38582 -0.00007 -0.00153 -0.00170 -0.00323 2.38259 A5 1.50065 0.00007 -0.00028 0.00027 -0.00006 1.50059 A6 1.50052 0.00007 -0.00032 0.00022 -0.00016 1.50037 A7 2.11032 -0.00095 0.00089 0.00086 0.00175 2.11207 A8 2.11008 -0.00096 0.00083 0.00078 0.00160 2.11168 A9 2.06276 0.00191 -0.00173 -0.00164 -0.00337 2.05939 A10 2.13914 -0.00045 0.00068 0.00064 0.00131 2.14045 A11 2.02711 0.00046 -0.00090 -0.00088 -0.00178 2.02533 A12 2.11694 -0.00001 0.00022 0.00024 0.00047 2.11741 A13 2.13914 -0.00045 0.00068 0.00064 0.00131 2.14045 A14 2.02712 0.00046 -0.00090 -0.00088 -0.00178 2.02533 A15 2.11693 -0.00001 0.00022 0.00025 0.00047 2.11740 A16 2.07683 -0.00060 0.00049 0.00047 0.00095 2.07778 A17 2.09151 0.00012 -0.00006 -0.00009 -0.00015 2.09136 A18 2.11485 0.00049 -0.00043 -0.00038 -0.00080 2.11405 A19 2.07684 -0.00061 0.00049 0.00047 0.00096 2.07780 A20 2.09160 0.00011 -0.00004 -0.00008 -0.00012 2.09148 A21 2.11475 0.00050 -0.00045 -0.00039 -0.00084 2.11391 A22 2.07167 0.00020 -0.00060 -0.00056 -0.00116 2.07051 A23 2.10583 -0.00011 0.00031 0.00029 0.00060 2.10643 A24 2.10569 -0.00009 0.00029 0.00027 0.00056 2.10625 A25 1.46487 0.00013 -0.00278 -0.00207 -0.00487 1.46001 A26 1.96395 0.00012 0.00222 0.00305 0.00515 1.96910 A27 1.92390 0.00006 -0.00574 -0.00549 -0.01121 1.91269 A28 1.46400 0.00013 -0.00296 -0.00225 -0.00522 1.45877 A29 1.92421 0.00007 -0.00594 -0.00645 -0.01238 1.91183 A30 1.95632 0.00015 0.00009 0.00115 0.00121 1.95753 A31 1.95644 0.00015 0.00011 0.00117 0.00126 1.95770 A32 1.92432 0.00007 -0.00591 -0.00641 -0.01231 1.91201 A33 1.96419 0.00012 0.00228 0.00312 0.00529 1.96948 A34 1.92358 0.00006 -0.00583 -0.00559 -0.01141 1.91218 A35 1.55018 0.00007 -0.00044 -0.00083 -0.00112 1.54906 A36 2.90352 0.00023 0.00554 0.00731 0.01268 2.91620 A37 1.54907 0.00008 -0.00066 -0.00105 -0.00157 1.54751 A38 1.55280 -0.00004 -0.00005 0.00058 0.00059 1.55339 A39 2.81251 0.00002 -0.01196 -0.01291 -0.02475 2.78776 A40 1.55333 -0.00003 0.00004 0.00065 0.00074 1.55407 A41 1.65738 -0.00012 0.00089 -0.00034 0.00059 1.65797 A42 2.10857 -0.00010 0.00200 0.00240 0.00420 2.11278 A43 2.08403 0.00006 -0.00332 -0.00530 -0.00879 2.07523 A44 1.57536 -0.00007 0.00074 0.00076 0.00148 1.57683 A45 2.16728 -0.00012 -0.00423 -0.00408 -0.00825 2.15903 A46 2.23083 0.00012 0.00740 0.00939 0.01669 2.24752 A47 1.76133 0.00005 0.00212 0.00408 0.00642 1.76774 A48 1.66044 -0.00008 0.00219 0.00214 0.00433 1.66477 A49 2.09653 0.00005 -0.00025 -0.00084 -0.00130 2.09524 A50 2.10361 -0.00012 0.00153 0.00269 0.00402 2.10763 A51 1.56616 0.00007 -0.00076 -0.00078 -0.00152 1.56463 A52 2.13706 0.00012 -0.01124 -0.01167 -0.02291 2.11415 A53 2.22722 0.00015 0.00672 0.00879 0.01545 2.24268 A54 1.74128 0.00019 -0.00297 -0.00167 -0.00424 1.73704 A55 1.66020 -0.00008 0.00215 0.00209 0.00423 1.66443 A56 2.09559 0.00005 -0.00045 -0.00105 -0.00172 2.09388 A57 2.10297 -0.00012 0.00143 0.00258 0.00381 2.10678 A58 1.56521 0.00007 -0.00096 -0.00100 -0.00194 1.56327 A59 2.22743 0.00014 0.00673 0.00880 0.01546 2.24289 A60 2.13683 0.00013 -0.01131 -0.01174 -0.02305 2.11379 A61 1.74246 0.00019 -0.00276 -0.00147 -0.00383 1.73863 A62 1.65815 -0.00012 0.00106 -0.00016 0.00094 1.65909 A63 2.08457 0.00006 -0.00323 -0.00522 -0.00864 2.07593 A64 2.10974 -0.00010 0.00226 0.00266 0.00473 2.11447 A65 1.57646 -0.00007 0.00098 0.00102 0.00198 1.57845 A66 2.23128 0.00012 0.00748 0.00948 0.01687 2.24815 A67 2.16758 -0.00012 -0.00415 -0.00399 -0.00808 2.15949 A68 1.76061 0.00005 0.00197 0.00394 0.00612 1.76673 D1 -2.37179 -0.00004 0.00063 0.00147 0.00201 -2.36977 D2 0.77770 -0.00008 0.00176 0.00209 0.00377 0.78148 D3 2.34830 0.00000 0.00220 0.00331 0.00556 2.35386 D4 -0.78540 -0.00004 0.00333 0.00393 0.00732 -0.77808 D5 0.74064 0.00004 -0.00687 -0.00748 -0.01442 0.72623 D6 -2.39305 0.00000 -0.00574 -0.00686 -0.01266 -2.40571 D7 -0.82535 0.00008 -0.00603 -0.00642 -0.01236 -0.83772 D8 2.32414 0.00004 -0.00490 -0.00579 -0.01060 2.31353 D9 3.13059 -0.00002 -0.00304 -0.00313 -0.00610 3.12449 D10 2.07559 0.00008 0.00456 0.00560 0.01020 2.08580 D11 -2.00665 0.00012 0.00646 0.00886 0.01524 -1.99141 D12 0.00879 -0.00007 0.00203 0.00291 0.00492 0.01370 D13 -1.04621 0.00003 0.00963 0.01164 0.02122 -1.02499 D14 1.15473 0.00007 0.01153 0.01490 0.02626 1.18099 D15 3.12856 -0.00002 -0.00361 -0.00378 -0.00745 3.12111 D16 -2.12041 0.00003 -0.01593 -0.01578 -0.03163 -2.15204 D17 1.98564 -0.00020 -0.01258 -0.01514 -0.02782 1.95782 D18 0.00901 -0.00007 0.00207 0.00295 0.00498 0.01400 D19 1.04322 -0.00002 -0.01025 -0.00906 -0.01919 1.02403 D20 -1.13392 -0.00026 -0.00690 -0.00842 -0.01538 -1.14930 D21 -3.13027 0.00002 0.00318 0.00332 0.00657 -3.12369 D22 2.11863 -0.00003 0.01549 0.01532 0.03073 2.14936 D23 -1.98728 0.00020 0.01213 0.01465 0.02689 -1.96039 D24 -0.00875 0.00007 -0.00201 -0.00289 -0.00486 -0.01361 D25 -1.04304 0.00003 0.01030 0.00911 0.01929 -1.02375 D26 1.13424 0.00026 0.00694 0.00845 0.01545 1.14969 D27 -3.12886 0.00002 0.00348 0.00360 0.00702 -3.12184 D28 2.00805 -0.00012 -0.00607 -0.00843 -0.01442 1.99363 D29 -2.07342 -0.00008 -0.00402 -0.00501 -0.00908 -2.08250 D30 -0.00905 0.00007 -0.00209 -0.00297 -0.00504 -0.01409 D31 -1.15533 -0.00006 -0.01164 -0.01500 -0.02648 -1.18181 D32 1.04639 -0.00003 -0.00959 -0.01159 -0.02114 1.02525 D33 -3.13358 -0.00003 0.00115 0.00064 0.00179 -3.13180 D34 0.00826 -0.00003 0.00120 0.00070 0.00190 0.01016 D35 0.00032 -0.00001 0.00006 0.00004 0.00010 0.00042 D36 -3.14102 -0.00001 0.00011 0.00011 0.00022 -3.14081 D37 3.13355 0.00003 -0.00115 -0.00064 -0.00180 3.13175 D38 -0.00849 0.00003 -0.00123 -0.00073 -0.00196 -0.01045 D39 -0.00036 0.00001 -0.00006 -0.00005 -0.00011 -0.00047 D40 3.14079 0.00001 -0.00014 -0.00013 -0.00027 3.14052 D41 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00008 D42 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D43 3.14128 0.00000 -0.00007 -0.00008 -0.00015 3.14113 D44 -0.00027 0.00000 -0.00005 -0.00004 -0.00009 -0.00036 D45 0.00012 -0.00001 0.00003 0.00003 0.00005 0.00018 D46 3.14153 0.00000 -0.00002 -0.00003 -0.00005 3.14148 D47 -3.14100 -0.00001 0.00011 0.00011 0.00022 -3.14078 D48 0.00040 0.00000 0.00007 0.00005 0.00012 0.00052 D49 -0.00019 0.00000 -0.00002 -0.00001 -0.00003 -0.00022 D50 3.14145 0.00000 -0.00002 0.00001 -0.00001 3.14145 D51 3.14136 0.00000 -0.00004 -0.00005 -0.00009 3.14126 D52 -0.00019 0.00000 -0.00004 -0.00003 -0.00007 -0.00026 D53 0.00015 0.00000 0.00002 0.00000 0.00002 0.00017 D54 -3.14149 0.00000 0.00001 -0.00001 0.00000 -3.14149 D55 -3.14125 0.00000 0.00006 0.00006 0.00012 -3.14113 D56 0.00029 0.00000 0.00005 0.00005 0.00010 0.00039 D57 -0.00859 0.00007 -0.00197 -0.00281 -0.00472 -0.01331 D58 0.85976 0.00016 0.00045 0.00019 0.00061 0.86037 D59 -0.84046 0.00000 0.00268 0.00242 0.00500 -0.83546 D60 -0.00891 0.00007 -0.00205 -0.00293 -0.00496 -0.01388 D61 0.82914 0.00001 -0.00560 -0.00630 -0.01178 0.81735 D62 -0.87103 -0.00005 -0.00286 -0.00451 -0.00732 -0.87835 D63 0.00866 -0.00007 0.00199 0.00287 0.00484 0.01350 D64 0.87130 0.00004 0.00291 0.00456 0.00743 0.87873 D65 -0.82959 -0.00001 0.00554 0.00625 0.01167 -0.81791 D66 0.00885 -0.00007 0.00203 0.00287 0.00484 0.01369 D67 -0.85851 -0.00017 -0.00016 0.00011 -0.00001 -0.85853 D68 0.84038 0.00000 -0.00266 -0.00239 -0.00495 0.83543 D69 -0.00057 0.00000 -0.00010 -0.00010 -0.00020 -0.00078 D70 -0.92390 -0.00004 -0.00505 -0.00542 -0.01009 -0.93399 D71 0.92070 -0.00003 0.00320 0.00315 0.00619 0.92688 D72 -0.00263 -0.00008 -0.00175 -0.00217 -0.00370 -0.00633 D73 0.00058 0.00000 0.00011 0.00010 0.00021 0.00079 D74 0.88032 -0.00004 -0.00387 -0.00515 -0.00929 0.87103 D75 -0.87856 0.00004 0.00420 0.00549 0.00996 -0.86860 D76 0.00118 0.00000 0.00022 0.00023 0.00046 0.00164 D77 0.00057 0.00000 0.00011 0.00010 0.00020 0.00078 D78 -0.87937 0.00012 0.00434 0.00540 0.01003 -0.86935 D79 0.88126 -0.00012 -0.00401 -0.00507 -0.00936 0.87190 D80 0.00132 0.00000 0.00022 0.00022 0.00046 0.00178 D81 -0.00057 0.00000 -0.00010 -0.00010 -0.00020 -0.00078 D82 -0.92292 0.00004 -0.00364 -0.00360 -0.00706 -0.92999 D83 0.92173 0.00005 0.00462 0.00499 0.00925 0.93098 D84 -0.00062 0.00009 0.00108 0.00150 0.00239 0.00177 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.085364 0.001800 NO RMS Displacement 0.014556 0.001200 NO Predicted change in Energy=-1.903412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 12:39:25 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.003387 -0.019697 -0.152016 2 7 0 0.001562 -0.008314 2.236595 3 6 0 1.172508 -0.022743 2.941904 4 6 0 -1.170816 0.001513 2.939522 5 6 0 1.211071 -0.028234 4.343633 6 6 0 -1.212313 -0.003208 4.341136 7 6 0 -0.001360 -0.018463 5.061419 8 1 0 2.083495 -0.029471 2.352633 9 1 0 -2.080559 0.013912 2.348414 10 1 0 2.166980 -0.039761 4.857256 11 1 0 -2.169230 0.005145 4.852940 12 1 0 -0.002609 -0.022534 6.146792 13 47 0 -0.000141 0.038661 -4.548125 14 47 0 -1.438126 1.417847 -2.305995 15 47 0 -1.409328 -1.408431 -2.301043 16 47 0 1.459203 -1.361528 -2.304059 17 47 0 1.391734 1.463766 -2.306769 18 47 0 0.046245 -2.860994 -4.247531 19 47 0 3.177314 0.077638 -3.981951 20 47 0 -0.048347 2.992845 -4.185531 21 47 0 -3.176981 -0.028688 -3.978433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.388638 0.000000 3 C 3.307445 1.367035 0.000000 4 C 3.307084 1.366995 2.343451 0.000000 5 C 4.655044 2.429592 1.402270 2.765104 0.000000 6 C 4.654741 2.429530 2.765069 1.402237 2.423515 7 C 5.213437 2.824844 2.422876 2.422907 1.409007 8 H 3.255796 2.085271 1.084981 3.306953 2.173755 9 H 3.255167 2.085240 3.306966 1.084986 3.849351 10 H 5.456588 3.399690 2.158203 3.849714 1.085221 11 H 5.456232 3.399674 3.849682 2.158243 3.418617 12 H 6.298812 3.910226 3.413533 3.413484 2.173576 13 Ag 4.396498 6.784883 7.581518 7.578702 8.974123 14 Ag 2.963801 4.974108 6.035823 5.439935 7.302530 15 Ag 2.922784 4.953897 6.006206 5.432159 7.274831 16 Ag 2.924243 4.957160 5.421685 6.022459 6.784618 17 Ag 2.961610 4.974108 5.459519 6.019005 6.818105 18 Ag 4.984782 7.084043 7.811025 7.831277 9.120825 19 Ag 4.975107 6.983058 7.208960 8.174278 8.555272 20 Ag 5.034613 7.088945 7.834832 7.808609 9.135628 21 Ag 4.975569 6.980696 8.173687 7.203034 9.408070 6 7 8 9 10 6 C 0.000000 7 C 1.409059 0.000000 8 H 3.849310 3.418226 0.000000 9 H 2.173726 3.418262 4.164282 0.000000 10 H 3.418676 2.178035 2.506036 4.933433 0.000000 11 H 1.085220 2.177999 4.933397 2.506111 4.336445 12 H 2.173512 1.085381 4.329841 4.329767 2.523949 13 Ag 8.971627 9.609714 7.208789 7.203541 9.652138 14 Ag 6.801083 7.642386 6.016590 4.903802 8.150680 15 Ag 6.792055 7.623663 5.979803 4.908265 8.118159 16 Ag 7.289763 7.628062 4.883532 6.005601 7.316587 17 Ag 7.288877 7.643816 4.941489 5.985785 7.361037 18 Ag 9.138715 9.733386 7.465257 7.502990 9.764939 19 Ag 9.410056 9.586228 6.429220 8.229387 8.897536 20 Ag 9.112366 9.725033 7.511773 7.463000 9.791648 21 Ag 8.548438 9.581420 8.231342 6.421288 10.326057 11 12 13 14 15 11 H 0.000000 12 H 2.523701 0.000000 13 Ag 9.648114 10.695093 0.000000 14 Ag 7.333525 8.693964 2.999518 0.000000 15 Ag 7.331789 8.675569 3.021467 2.826429 0.000000 16 Ag 8.139776 8.680246 3.020935 4.014903 2.868916 17 Ag 8.128313 8.695745 2.998652 2.830233 4.011920 18 Ag 9.794981 10.775026 2.915564 4.927616 2.831509 19 Ag 10.326960 10.616656 3.227738 5.089920 5.105991 20 Ag 9.752869 10.763434 2.976743 2.818646 4.977429 21 Ag 8.888749 10.611167 3.228219 2.813028 2.800343 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.826100 0.000000 18 Ag 2.832302 4.927519 0.000000 19 Ag 2.799719 2.813518 4.302288 0.000000 20 Ag 4.977269 2.818095 5.854932 4.352559 0.000000 21 Ag 5.106289 5.088716 4.299251 6.355186 4.354412 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.330104 -0.003353 -0.022842 2 7 0 -4.718465 -0.002599 0.013554 3 6 0 -5.423551 -1.173608 -0.005866 4 6 0 -5.421587 1.169331 0.043123 5 6 0 -6.825249 -1.212668 0.002904 6 6 0 -6.823187 1.210318 0.053508 7 6 0 -7.543242 -0.000693 0.032997 8 1 0 -4.834120 -2.084238 -0.028385 9 1 0 -4.830644 2.079127 0.058948 10 1 0 -7.338690 -2.168607 -0.013346 11 1 0 -7.335150 2.166889 0.077327 12 1 0 -8.628599 0.000166 0.040297 13 47 0 2.066374 0.001307 -0.010454 14 47 0 -0.161610 1.423753 1.407235 15 47 0 -0.196138 1.424807 -1.418983 16 47 0 -0.191807 -1.444058 -1.402426 17 47 0 -0.159542 -1.406434 1.423240 18 47 0 1.735456 -0.014567 -2.907134 19 47 0 1.501552 -3.176607 0.000868 20 47 0 1.734710 0.018162 2.947706 21 47 0 1.495095 3.178454 -0.038267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0871373 0.0639734 0.0606939 Leave Link 202 at Thu Jul 17 12:39:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3254.2972673217 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 Thu Jul 17 12:39:47 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= 42538 LenC2= 6796 LenP2D= 27844. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 12:40:13 2008, MaxMem= 1009254400 cpu: 61.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 12:40:24 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13379.3309940969 Leave Link 401 at Thu Jul 17 12:40:52 2008, MaxMem= 1009254400 cpu: 68.6 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29873932315 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29873932315 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-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=2.52D-04 MaxDP=9.73D-03 OVMax= 2.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -1706.29889795716 Delta-E= -0.000158634010 Rises=F Damp=T DIIS: error= 6.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29889795716 IErMin= 2 ErrMin= 6.46D-04 ErrMax= 6.46D-04 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03 Coeff-Com: -0.993D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.986D+00 0.199D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=6.70D-03 DE=-1.59D-04 OVMax= 3.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 2.08D+00 E= -1706.29906159863 Delta-E= -0.000163641469 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29906159863 IErMin= 3 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 3.97D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: -0.671D+00 0.129D+01 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.668D+00 0.129D+01 0.381D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=1.32D-03 DE=-1.64D-04 OVMax= 3.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 2.12D+00 6.66D-01 E= -1706.29908493552 Delta-E= -0.000023336893 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29908493552 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 8.17D-07 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.208D+00 0.394D+00 0.211D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D+00 0.394D+00 0.211D+00 0.604D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=4.60D-04 DE=-2.33D-05 OVMax= 1.67D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 2.14D+00 6.53D-01 9.62D-01 E= -1706.29908584915 Delta-E= -0.000000913627 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29908584915 IErMin= 5 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 8.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.811D-01 0.107D+00 0.435D+00 0.423D+00 Coeff: -0.456D-01 0.811D-01 0.107D+00 0.435D+00 0.423D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=2.59D-04 DE=-9.14D-07 OVMax= 2.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 2.15D+00 6.97D-01 1.03D+00 7.39D-01 E= -1706.29908632988 Delta-E= -0.000000480737 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29908632988 IErMin= 6 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-01-0.959D-01 0.183D-01 0.129D+00 0.170D+00 0.730D+00 Coeff: 0.489D-01-0.959D-01 0.183D-01 0.129D+00 0.170D+00 0.730D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=8.63D-05 DE=-4.81D-07 OVMax= 1.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 2.15D+00 7.33D-01 1.06D+00 7.86D-01 CP: 9.82D-01 E= -1706.29908639195 Delta-E= -0.000000062062 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29908639195 IErMin= 7 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01-0.553D-01 0.404D-02 0.467D-01 0.476D-01 0.357D+00 Coeff-Com: 0.572D+00 Coeff: 0.285D-01-0.553D-01 0.404D-02 0.467D-01 0.476D-01 0.357D+00 Coeff: 0.572D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=3.14D-05 DE=-6.21D-08 OVMax= 5.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 2.15D+00 7.37D-01 1.07D+00 7.75D-01 CP: 1.07D+00 8.19D-01 E= -1706.29908639691 Delta-E= -0.000000004967 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29908639691 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 7.90D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-02-0.140D-01-0.126D-02 0.214D-02-0.119D-01 0.530D-01 Coeff-Com: 0.414D+00 0.550D+00 Coeff: 0.730D-02-0.140D-01-0.126D-02 0.214D-02-0.119D-01 0.530D-01 Coeff: 0.414D+00 0.550D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=1.10D-05 DE=-4.97D-09 OVMax= 2.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 2.15D+00 7.40D-01 1.07D+00 7.81D-01 CP: 1.07D+00 9.61D-01 6.69D-01 E= -1706.29908639788 Delta-E= -0.000000000969 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29908639788 IErMin= 9 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 7.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04 0.272D-03-0.511D-03-0.261D-02-0.928D-02-0.219D-01 Coeff-Com: 0.129D+00 0.272D+00 0.633D+00 Coeff: -0.911D-04 0.272D-03-0.511D-03-0.261D-02-0.928D-02-0.219D-01 Coeff: 0.129D+00 0.272D+00 0.633D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=3.12D-06 DE=-9.69D-10 OVMax= 1.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 2.15D+00 7.40D-01 1.07D+00 7.85D-01 CP: 1.07D+00 9.69D-01 7.68D-01 7.79D-01 E= -1706.29908639836 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29908639836 IErMin=10 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-03 0.178D-02-0.209D-03-0.214D-02-0.597D-02-0.221D-01 Coeff-Com: 0.440D-01 0.123D+00 0.417D+00 0.445D+00 Coeff: -0.893D-03 0.178D-02-0.209D-03-0.214D-02-0.597D-02-0.221D-01 Coeff: 0.440D-01 0.123D+00 0.417D+00 0.445D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=1.62D-06 DE=-4.77D-10 OVMax= 2.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 2.15D+00 7.40D-01 1.07D+00 7.84D-01 CP: 1.07D+00 9.82D-01 7.51D-01 8.24D-01 6.03D-01 E= -1706.29908639716 Delta-E= 0.000000001202 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29908639836 IErMin=11 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-03 0.127D-02-0.121D-03-0.146D-02-0.312D-02-0.124D-01 Coeff-Com: 0.584D-02 0.369D-01 0.190D+00 0.276D+00 0.509D+00 Coeff: -0.647D-03 0.127D-02-0.121D-03-0.146D-02-0.312D-02-0.124D-01 Coeff: 0.584D-02 0.369D-01 0.190D+00 0.276D+00 0.509D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=6.71D-07 DE= 1.20D-09 OVMax= 1.06D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 2.15D+00 7.40D-01 1.07D+00 7.84D-01 CP: 1.08D+00 9.85D-01 7.57D-01 8.21D-01 6.37D-01 CP: 7.72D-01 E= -1706.29908639650 Delta-E= 0.000000000661 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29908639836 IErMin=12 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 7.65D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.318D-03-0.221D-05-0.259D-03-0.626D-03-0.246D-02 Coeff-Com: -0.131D-02 0.327D-02 0.322D-01 0.635D-01 0.227D+00 0.678D+00 Coeff: -0.163D-03 0.318D-03-0.221D-05-0.259D-03-0.626D-03-0.246D-02 Coeff: -0.131D-02 0.327D-02 0.322D-01 0.635D-01 0.227D+00 0.678D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.07D-07 DE= 6.61D-10 OVMax= 2.42D-07 SCF Done: E(RB+HF-LYP) = -1706.29908640 A.U. after 12 cycles Convg = 0.3028D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864924436994D+02 PE=-1.021820992802D+04 EE= 4.471121130599D+03 Leave Link 502 at Thu Jul 17 12:49:05 2008, MaxMem= 1009254400 cpu: 1922.6 (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= 42538 LenC2= 6796 LenP2D= 27844. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 12:49:39 2008, MaxMem= 1009254400 cpu: 92.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 12:49:49 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 12:52:28 2008, MaxMem= 1009254400 cpu: 588.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.51455852D+00-7.16221517D-04 4.33317006D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000016869 0.000778276 -0.000065339 2 7 0.000025081 -0.000152236 0.008056253 3 6 -0.004304104 0.000092145 -0.005936644 4 6 0.004279749 0.000009054 -0.005929611 5 6 -0.000818495 0.000020500 0.002989328 6 6 0.000850937 0.000005797 0.003039624 7 6 -0.000035072 0.000000103 -0.003127606 8 1 0.000686694 -0.000040840 -0.000077219 9 1 -0.000683872 -0.000033687 -0.000080930 10 1 0.000320718 -0.000006213 -0.000086349 11 1 -0.000326875 0.000000326 -0.000097459 12 1 0.000008512 -0.000002584 0.000683118 13 47 -0.000013688 0.000408768 0.001891488 14 47 -0.001145253 -0.001001099 -0.000178087 15 47 0.001101623 0.000412224 -0.000884652 16 47 -0.001155151 0.000340339 -0.000849086 17 47 0.001217719 -0.000945929 -0.000183163 18 47 0.000025904 -0.000553844 0.000039712 19 47 0.000722363 0.000401802 0.000610017 20 47 -0.000008864 -0.000089580 -0.000437855 21 47 -0.000731057 0.000356677 0.000624461 ------------------------------------------------------------------- Cartesian Forces: Max 0.008056253 RMS 0.001865506 Leave Link 716 at Thu Jul 17 12:52:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005161162 RMS 0.000665081 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 18 19 20 21 Trust test= 1.23D+00 RLast= 2.05D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00033 0.00231 0.00639 0.01214 0.01298 Eigenvalues --- 0.01761 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02281 0.02682 Eigenvalues --- 0.02702 0.03166 0.04077 0.04611 0.05412 Eigenvalues --- 0.05650 0.05994 0.06045 0.06160 0.06245 Eigenvalues --- 0.06509 0.06687 0.07263 0.07527 0.08087 Eigenvalues --- 0.08566 0.08910 0.09382 0.09601 0.11089 Eigenvalues --- 0.12249 0.12932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.16651 0.22000 0.22136 0.24999 Eigenvalues --- 0.28767 0.35038 0.35084 0.35201 0.35269 Eigenvalues --- 0.36368 0.40784 0.42759 0.44570 0.46960 Eigenvalues --- 0.53615 4.090131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.25417981D-05. Quartic linear search produced a step of 0.31142. Iteration 1 RMS(Cart)= 0.00989124 RMS(Int)= 0.00010558 Iteration 2 RMS(Cart)= 0.00006068 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51387 -0.00057 0.00030 -0.00069 -0.00039 4.51348 R2 5.60077 -0.00038 0.00513 0.00694 0.01209 5.61286 R3 5.52326 -0.00004 -0.00569 -0.01216 -0.01786 5.50540 R4 5.52602 -0.00005 -0.00546 -0.01193 -0.01739 5.50862 R5 5.59663 -0.00038 0.00475 0.00654 0.01131 5.60794 R6 2.58332 -0.00516 0.00109 0.00099 0.00207 2.58540 R7 2.58325 -0.00513 0.00108 0.00098 0.00206 2.58531 R8 2.64991 0.00170 -0.00044 -0.00039 -0.00083 2.64908 R9 2.05032 0.00062 -0.00012 -0.00007 -0.00019 2.05013 R10 2.64984 0.00171 -0.00044 -0.00040 -0.00084 2.64900 R11 2.05033 0.00062 -0.00012 -0.00007 -0.00018 2.05014 R12 2.66264 -0.00121 0.00018 0.00016 0.00034 2.66298 R13 2.05077 0.00024 -0.00004 -0.00003 -0.00006 2.05071 R14 2.66274 -0.00125 0.00019 0.00017 0.00036 2.66309 R15 2.05077 0.00024 -0.00004 -0.00003 -0.00007 2.05070 R16 2.05107 0.00068 -0.00016 -0.00013 -0.00030 2.05078 R17 5.66827 -0.00033 0.00230 -0.00134 0.00090 5.66917 R18 5.70975 -0.00078 0.00697 0.00677 0.01382 5.72357 R19 5.70874 -0.00078 0.00690 0.00673 0.01371 5.72245 R20 5.66663 -0.00032 0.00212 -0.00156 0.00050 5.66713 R21 5.50962 0.00041 -0.02818 -0.02310 -0.05147 5.45815 R22 6.09954 0.00074 0.02569 0.03593 0.06152 6.16106 R23 5.62523 -0.00031 -0.01743 -0.01867 -0.03616 5.58907 R24 6.10045 0.00074 0.02584 0.03615 0.06189 6.16234 R25 5.34118 -0.00013 -0.00225 -0.00359 -0.00590 5.33528 R26 5.34837 0.00069 -0.00132 -0.00107 -0.00239 5.34598 R27 5.32647 0.00025 0.00112 0.00170 0.00287 5.32934 R28 5.31585 -0.00048 0.00041 0.00152 0.00201 5.31787 R29 5.42147 -0.00034 0.00441 0.00335 0.00763 5.42909 R30 5.35078 -0.00001 0.00466 0.00819 0.01298 5.36375 R31 5.29188 0.00009 -0.00129 0.00044 -0.00079 5.29110 R32 5.34056 -0.00012 -0.00232 -0.00369 -0.00606 5.33450 R33 5.35227 -0.00003 0.00483 0.00840 0.01336 5.36564 R34 5.29070 0.00011 -0.00145 0.00023 -0.00116 5.28954 R35 5.31678 -0.00049 0.00052 0.00160 0.00222 5.31899 R36 5.32543 0.00026 0.00101 0.00160 0.00265 5.32808 A1 2.38048 -0.00010 -0.00123 -0.00133 -0.00254 2.37794 A2 2.39964 0.00002 0.00095 0.00052 0.00144 2.40108 A3 2.40162 0.00002 0.00116 0.00074 0.00188 2.40350 A4 2.38259 -0.00010 -0.00101 -0.00108 -0.00208 2.38051 A5 1.50059 0.00008 -0.00002 0.00045 0.00040 1.50100 A6 1.50037 0.00008 -0.00005 0.00041 0.00033 1.50069 A7 2.11207 -0.00126 0.00055 0.00047 0.00102 2.11309 A8 2.11168 -0.00127 0.00050 0.00041 0.00091 2.11259 A9 2.05939 0.00254 -0.00105 -0.00088 -0.00193 2.05746 A10 2.14045 -0.00059 0.00041 0.00033 0.00074 2.14119 A11 2.02533 0.00061 -0.00055 -0.00048 -0.00103 2.02430 A12 2.11741 -0.00002 0.00015 0.00015 0.00029 2.11770 A13 2.14045 -0.00059 0.00041 0.00033 0.00074 2.14119 A14 2.02533 0.00061 -0.00056 -0.00048 -0.00104 2.02430 A15 2.11740 -0.00002 0.00015 0.00015 0.00030 2.11770 A16 2.07778 -0.00080 0.00030 0.00025 0.00055 2.07832 A17 2.09136 0.00017 -0.00005 -0.00009 -0.00014 2.09122 A18 2.11405 0.00063 -0.00025 -0.00016 -0.00041 2.11364 A19 2.07780 -0.00081 0.00030 0.00025 0.00055 2.07835 A20 2.09148 0.00016 -0.00004 -0.00009 -0.00012 2.09136 A21 2.11391 0.00065 -0.00026 -0.00017 -0.00043 2.11348 A22 2.07051 0.00026 -0.00036 -0.00028 -0.00064 2.06987 A23 2.10643 -0.00014 0.00019 0.00015 0.00033 2.10677 A24 2.10625 -0.00012 0.00017 0.00013 0.00031 2.10655 A25 1.46001 0.00018 -0.00152 -0.00120 -0.00273 1.45728 A26 1.96910 0.00013 0.00160 0.00197 0.00352 1.97262 A27 1.91269 0.00006 -0.00349 -0.00337 -0.00686 1.90582 A28 1.45877 0.00018 -0.00163 -0.00131 -0.00295 1.45582 A29 1.91183 0.00008 -0.00386 -0.00466 -0.00851 1.90331 A30 1.95753 0.00019 0.00038 0.00103 0.00140 1.95893 A31 1.95770 0.00019 0.00039 0.00104 0.00142 1.95912 A32 1.91201 0.00007 -0.00383 -0.00463 -0.00847 1.90354 A33 1.96948 0.00012 0.00165 0.00202 0.00361 1.97309 A34 1.91218 0.00006 -0.00355 -0.00344 -0.00699 1.90519 A35 1.54906 0.00009 -0.00035 -0.00077 -0.00102 1.54803 A36 2.91620 0.00026 0.00395 0.00501 0.00889 2.92508 A37 1.54751 0.00009 -0.00049 -0.00091 -0.00130 1.54620 A38 1.55339 -0.00005 0.00018 0.00072 0.00093 1.55431 A39 2.78776 -0.00001 -0.00771 -0.00885 -0.01651 2.77124 A40 1.55407 -0.00005 0.00023 0.00075 0.00101 1.55507 A41 1.65797 -0.00014 0.00018 -0.00068 -0.00047 1.65750 A42 2.11278 -0.00015 0.00131 0.00150 0.00270 2.11548 A43 2.07523 0.00009 -0.00274 -0.00424 -0.00709 2.06815 A44 1.57683 -0.00009 0.00046 0.00033 0.00078 1.57761 A45 2.15903 -0.00016 -0.00257 -0.00194 -0.00447 2.15456 A46 2.24752 0.00017 0.00520 0.00727 0.01241 2.25993 A47 1.76774 0.00009 0.00200 0.00430 0.00642 1.77416 A48 1.66477 -0.00012 0.00135 0.00140 0.00275 1.66752 A49 2.09524 0.00006 -0.00040 -0.00059 -0.00109 2.09415 A50 2.10763 -0.00020 0.00125 0.00218 0.00331 2.11094 A51 1.56463 0.00010 -0.00047 -0.00035 -0.00081 1.56382 A52 2.11415 0.00022 -0.00714 -0.00691 -0.01405 2.10010 A53 2.24268 0.00020 0.00481 0.00698 0.01175 2.25443 A54 1.73704 0.00033 -0.00132 0.00028 -0.00083 1.73621 A55 1.66443 -0.00012 0.00132 0.00137 0.00269 1.66712 A56 2.09388 0.00007 -0.00053 -0.00073 -0.00136 2.09252 A57 2.10678 -0.00020 0.00119 0.00212 0.00318 2.10996 A58 1.56327 0.00010 -0.00060 -0.00049 -0.00108 1.56219 A59 2.24289 0.00020 0.00481 0.00695 0.01173 2.25462 A60 2.11379 0.00022 -0.00718 -0.00697 -0.01414 2.09964 A61 1.73863 0.00033 -0.00119 0.00039 -0.00058 1.73805 A62 1.65909 -0.00014 0.00029 -0.00056 -0.00024 1.65885 A63 2.07593 0.00009 -0.00269 -0.00420 -0.00700 2.06894 A64 2.11447 -0.00015 0.00147 0.00167 0.00303 2.11750 A65 1.57845 -0.00010 0.00062 0.00051 0.00112 1.57956 A66 2.24815 0.00016 0.00525 0.00734 0.01254 2.26068 A67 2.15949 -0.00017 -0.00252 -0.00187 -0.00435 2.15515 A68 1.76673 0.00009 0.00191 0.00421 0.00624 1.77297 D1 -2.36977 -0.00007 0.00063 0.00131 0.00188 -2.36790 D2 0.78148 -0.00011 0.00117 0.00135 0.00247 0.78395 D3 2.35386 -0.00001 0.00173 0.00268 0.00445 2.35830 D4 -0.77808 -0.00005 0.00228 0.00273 0.00504 -0.77304 D5 0.72623 0.00005 -0.00449 -0.00470 -0.00923 0.71700 D6 -2.40571 0.00001 -0.00394 -0.00466 -0.00863 -2.41434 D7 -0.83772 0.00011 -0.00385 -0.00383 -0.00762 -0.84534 D8 2.31353 0.00007 -0.00330 -0.00378 -0.00703 2.30651 D9 3.12449 -0.00004 -0.00190 -0.00199 -0.00385 3.12063 D10 2.08580 0.00008 0.00318 0.00357 0.00678 2.09257 D11 -1.99141 0.00017 0.00475 0.00735 0.01205 -1.97936 D12 0.01370 -0.00012 0.00153 0.00204 0.00357 0.01727 D13 -1.02499 0.00000 0.00661 0.00761 0.01420 -1.01079 D14 1.18099 0.00009 0.00818 0.01139 0.01947 1.20047 D15 3.12111 -0.00004 -0.00232 -0.00247 -0.00483 3.11629 D16 -2.15204 0.00008 -0.00985 -0.00898 -0.01878 -2.17083 D17 1.95782 -0.00030 -0.00866 -0.01118 -0.01990 1.93791 D18 0.01400 -0.00012 0.00155 0.00205 0.00358 0.01758 D19 1.02403 0.00000 -0.00598 -0.00445 -0.01037 1.01365 D20 -1.14930 -0.00038 -0.00479 -0.00666 -0.01149 -1.16079 D21 -3.12369 0.00004 0.00205 0.00218 0.00427 -3.11943 D22 2.14936 -0.00008 0.00957 0.00868 0.01821 2.16757 D23 -1.96039 0.00029 0.00837 0.01085 0.01928 -1.94111 D24 -0.01361 0.00012 -0.00151 -0.00201 -0.00351 -0.01713 D25 -1.02375 0.00000 0.00601 0.00449 0.01043 -1.01332 D26 1.14969 0.00037 0.00481 0.00665 0.01151 1.16119 D27 -3.12184 0.00004 0.00219 0.00230 0.00446 -3.11738 D28 1.99363 -0.00017 -0.00449 -0.00707 -0.01150 1.98213 D29 -2.08250 -0.00008 -0.00283 -0.00319 -0.00604 -2.08854 D30 -0.01409 0.00012 -0.00157 -0.00208 -0.00365 -0.01774 D31 -1.18181 -0.00009 -0.00825 -0.01145 -0.01960 -1.20141 D32 1.02525 0.00000 -0.00658 -0.00757 -0.01414 1.01110 D33 -3.13180 -0.00004 0.00056 0.00005 0.00061 -3.13119 D34 0.01016 -0.00004 0.00059 0.00009 0.00068 0.01084 D35 0.00042 -0.00002 0.00003 0.00001 0.00005 0.00047 D36 -3.14081 -0.00002 0.00007 0.00005 0.00011 -3.14069 D37 3.13175 0.00004 -0.00056 -0.00006 -0.00062 3.13113 D38 -0.01045 0.00004 -0.00061 -0.00009 -0.00070 -0.01114 D39 -0.00047 0.00002 -0.00004 -0.00002 -0.00006 -0.00053 D40 3.14052 0.00002 -0.00008 -0.00005 -0.00013 3.14039 D41 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00010 D42 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D43 3.14113 0.00001 -0.00005 -0.00005 -0.00010 3.14103 D44 -0.00036 0.00000 -0.00003 -0.00001 -0.00004 -0.00040 D45 0.00018 -0.00001 0.00002 0.00003 0.00004 0.00022 D46 3.14148 0.00000 -0.00001 -0.00002 -0.00003 3.14145 D47 -3.14078 -0.00001 0.00007 0.00006 0.00012 -3.14065 D48 0.00052 -0.00001 0.00004 0.00001 0.00005 0.00058 D49 -0.00022 0.00000 -0.00001 0.00002 0.00001 -0.00021 D50 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D51 3.14126 0.00001 -0.00003 -0.00002 -0.00005 3.14122 D52 -0.00026 0.00000 -0.00002 -0.00002 -0.00004 -0.00030 D53 0.00017 0.00000 0.00001 -0.00002 -0.00002 0.00015 D54 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D55 -3.14113 -0.00001 0.00004 0.00002 0.00006 -3.14107 D56 0.00039 0.00000 0.00003 0.00002 0.00006 0.00045 D57 -0.01331 0.00011 -0.00147 -0.00194 -0.00338 -0.01669 D58 0.86037 0.00021 0.00019 0.00002 0.00022 0.86059 D59 -0.83546 0.00003 0.00156 0.00168 0.00320 -0.83227 D60 -0.01388 0.00011 -0.00154 -0.00205 -0.00359 -0.01747 D61 0.81735 0.00002 -0.00367 -0.00422 -0.00786 0.80950 D62 -0.87835 -0.00004 -0.00228 -0.00335 -0.00562 -0.88397 D63 0.01350 -0.00012 0.00151 0.00202 0.00352 0.01702 D64 0.87873 0.00004 0.00231 0.00338 0.00568 0.88441 D65 -0.81791 -0.00002 0.00364 0.00420 0.00780 -0.81011 D66 0.01369 -0.00011 0.00151 0.00198 0.00345 0.01714 D67 -0.85853 -0.00022 0.00000 0.00017 0.00017 -0.85836 D68 0.83543 -0.00003 -0.00154 -0.00166 -0.00316 0.83227 D69 -0.00078 0.00000 -0.00006 -0.00005 -0.00012 -0.00089 D70 -0.93399 -0.00001 -0.00314 -0.00366 -0.00662 -0.94061 D71 0.92688 -0.00006 0.00193 0.00153 0.00338 0.93027 D72 -0.00633 -0.00007 -0.00115 -0.00208 -0.00312 -0.00945 D73 0.00079 0.00000 0.00007 0.00006 0.00012 0.00091 D74 0.87103 -0.00008 -0.00289 -0.00392 -0.00699 0.86404 D75 -0.86860 0.00008 0.00310 0.00413 0.00742 -0.86119 D76 0.00164 0.00000 0.00014 0.00015 0.00030 0.00195 D77 0.00078 0.00000 0.00006 0.00005 0.00012 0.00090 D78 -0.86935 0.00018 0.00312 0.00424 0.00756 -0.86179 D79 0.87190 -0.00018 -0.00292 -0.00405 -0.00716 0.86474 D80 0.00178 0.00000 0.00014 0.00014 0.00028 0.00206 D81 -0.00078 0.00000 -0.00006 -0.00005 -0.00012 -0.00089 D82 -0.92999 0.00007 -0.00220 -0.00179 -0.00391 -0.93390 D83 0.93098 0.00002 0.00288 0.00341 0.00612 0.93709 D84 0.00177 0.00009 0.00074 0.00167 0.00232 0.00409 Item Value Threshold Converged? Maximum Force 0.005161 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.051716 0.001800 NO RMS Displacement 0.009902 0.001200 NO Predicted change in Energy=-2.059510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 12:52:50 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.004136 -0.027916 -0.153594 2 7 0 0.001948 -0.011427 2.234778 3 6 0 1.172971 -0.026549 2.942069 4 6 0 -1.170827 0.001427 2.939121 5 6 0 1.210886 -0.029824 4.343384 6 6 0 -1.212309 -0.000970 4.340298 7 6 0 -0.001612 -0.016967 5.061362 8 1 0 2.083957 -0.035588 2.353008 9 1 0 -2.080294 0.014417 2.347781 10 1 0 2.166588 -0.041983 4.857307 11 1 0 -2.169239 0.009783 4.851958 12 1 0 -0.003122 -0.019266 6.146584 13 47 0 -0.000354 0.039380 -4.553680 14 47 0 -1.438539 1.417465 -2.310360 15 47 0 -1.410131 -1.405664 -2.295828 16 47 0 1.462402 -1.356744 -2.299548 17 47 0 1.390027 1.465196 -2.311494 18 47 0 0.047347 -2.834421 -4.268338 19 47 0 3.204452 0.077343 -3.955943 20 47 0 -0.050250 2.976152 -4.206797 21 47 0 -3.204348 -0.034580 -3.951276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.388429 0.000000 3 C 3.308974 1.368133 0.000000 4 C 3.308516 1.368088 2.343967 0.000000 5 C 4.656077 2.430656 1.401831 2.765047 0.000000 6 C 4.655698 2.430585 2.765006 1.401793 2.423369 7 C 5.214970 2.826592 2.423043 2.423078 1.409187 8 H 3.257110 2.085503 1.084882 3.307342 2.173450 9 H 3.256303 2.085465 3.307354 1.084888 3.849188 10 H 5.457611 3.400626 2.157695 3.849631 1.085187 11 H 5.457154 3.400608 3.849593 2.157741 3.418400 12 H 6.300187 3.911817 3.413526 3.413471 2.173811 13 Ag 4.400603 6.788648 7.587311 7.583766 8.979400 14 Ag 2.970199 4.977451 6.040959 5.443701 7.306600 15 Ag 2.913333 4.946135 6.000828 5.426035 7.269236 16 Ag 2.915038 4.950042 5.415510 6.018486 6.778829 17 Ag 2.967594 4.977527 5.465560 6.022421 6.823092 18 Ag 4.980909 7.089560 7.819280 7.840500 9.131338 19 Ag 4.971012 6.970576 7.191681 8.166439 8.536077 20 Ag 5.045378 7.100862 7.849762 7.821050 9.150516 21 Ag 4.971600 6.967649 8.165733 7.184294 9.396579 6 7 8 9 10 6 C 0.000000 7 C 1.409247 0.000000 8 H 3.849141 3.418351 0.000000 9 H 2.173421 3.418395 4.164554 0.000000 10 H 3.418468 2.177924 2.505670 4.933244 0.000000 11 H 1.085185 2.177883 4.933203 2.505761 4.336139 12 H 2.173738 1.085225 4.329825 4.329744 2.523963 13 Ag 8.976263 9.615207 7.214728 7.208115 9.657583 14 Ag 6.803998 7.646217 6.022154 4.907002 8.154899 15 Ag 6.786049 7.618441 5.974733 4.901923 8.112945 16 Ag 7.285586 7.623735 4.876275 6.002370 7.310612 17 Ag 7.291648 7.648037 4.948886 5.988049 7.366569 18 Ag 9.150070 9.745960 7.471510 7.511042 9.775800 19 Ag 9.399017 9.570764 6.408675 8.226143 8.874951 20 Ag 9.125046 9.739604 7.527048 7.473649 9.807216 21 Ag 8.527576 9.564804 8.228618 6.398751 10.316886 11 12 13 14 15 11 H 0.000000 12 H 2.523680 0.000000 13 Ag 9.652511 10.700424 0.000000 14 Ag 7.335823 8.697386 2.999996 0.000000 15 Ag 7.326021 8.670414 3.028782 2.823310 0.000000 16 Ag 8.136354 8.676045 3.028188 4.013953 2.872952 17 Ag 8.130293 8.699631 2.998917 2.828970 4.010358 18 Ag 9.807270 10.788801 2.888326 4.911219 2.838377 19 Ag 10.317957 10.599948 3.260293 5.105021 5.123443 20 Ag 9.764758 10.778091 2.957608 2.820164 4.970050 21 Ag 8.863992 10.593151 3.260972 2.814093 2.799928 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.822893 0.000000 18 Ag 2.839373 4.911082 0.000000 19 Ag 2.799105 2.814690 4.306190 0.000000 20 Ag 4.969880 2.819496 5.811718 4.365674 0.000000 21 Ag 5.123951 5.103577 4.302692 6.409779 4.367852 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.328294 -0.004121 -0.027011 2 7 0 -4.716279 -0.003230 0.019065 3 6 0 -5.423328 -1.174328 -0.000850 4 6 0 -5.420783 1.168991 0.054207 5 6 0 -6.824564 -1.212850 0.012783 6 6 0 -6.821896 1.209850 0.069636 7 6 0 -7.542716 -0.000915 0.048557 8 1 0 -4.834133 -2.084874 -0.027721 9 1 0 -4.829619 2.078521 0.070400 10 1 0 -7.338292 -2.168586 -0.004071 11 1 0 -7.333690 2.166354 0.097793 12 1 0 -8.627883 0.000119 0.059708 13 47 0 2.072286 0.001627 -0.014139 14 47 0 -0.154256 1.422738 1.408159 15 47 0 -0.203738 1.426980 -1.414714 16 47 0 -0.198492 -1.445925 -1.399087 17 47 0 -0.151626 -1.406191 1.423138 18 47 0 1.751395 -0.012961 -2.884547 19 47 0 1.476090 -3.203679 -0.005867 20 47 0 1.761781 0.017391 2.927082 21 47 0 1.467988 3.205984 -0.043557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869984 0.0642055 0.0604153 Leave Link 202 at Thu Jul 17 12:53:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3253.1720332851 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 Thu Jul 17 12:53:12 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= 42538 LenC2= 6795 LenP2D= 27833. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 12:53:36 2008, MaxMem= 1009254400 cpu: 56.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 12:53:47 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13380.9613345957 Leave Link 401 at Thu Jul 17 12:54:15 2008, MaxMem= 1009254400 cpu: 68.8 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29895339714 DIIS: error= 8.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29895339714 IErMin= 1 ErrMin= 8.64D-04 ErrMax= 8.64D-04 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 6.65D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=6.18D-03 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 1.00D+00 E= -1706.29910966135 Delta-E= -0.000156264207 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29910966135 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 6.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.240D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.239D-02 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=1.65D-03 DE=-1.56D-04 OVMax= 2.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.43D-05 CP: 1.00D+00 1.04D+00 E= -1706.29910807270 Delta-E= 0.000001588646 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29910966135 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 2.57D-06 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: -0.247D-01 0.640D+00 0.385D+00 Coeff-En: 0.000D+00 0.557D+00 0.443D+00 Coeff: -0.931D-02 0.588D+00 0.421D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=9.92D-04 DE= 1.59D-06 OVMax= 2.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.06D+00 6.32D-01 E= -1706.29911681029 Delta-E= -0.000008737584 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29911681029 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 2.57D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.107D-01 0.174D+00 0.279D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.789D-01 0.921D+00 Coeff: -0.107D-01 0.174D+00 0.279D+00 0.558D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=2.56D-04 DE=-8.74D-06 OVMax= 9.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.74D-06 CP: 1.00D+00 1.07D+00 6.65D-01 8.68D-01 E= -1706.29911775277 Delta-E= -0.000000942482 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29911775277 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.353D-01 0.160D+00 0.402D+00 0.408D+00 Coeff: -0.511D-02 0.353D-01 0.160D+00 0.402D+00 0.408D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=1.65D-04 DE=-9.42D-07 OVMax= 1.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.08D+00 7.11D-01 9.18D-01 7.50D-01 E= -1706.29911797255 Delta-E= -0.000000219780 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29911797255 IErMin= 6 ErrMin= 5.61D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 9.98D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-03-0.487D-01 0.326D-01 0.113D+00 0.153D+00 0.749D+00 Coeff: 0.981D-03-0.487D-01 0.326D-01 0.113D+00 0.153D+00 0.749D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=5.76D-05 DE=-2.20D-07 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.08D+00 7.47D-01 9.44D-01 7.94D-01 CP: 1.02D+00 E= -1706.29911799906 Delta-E= -0.000000026508 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29911799906 IErMin= 7 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 9.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-03-0.260D-01 0.796D-02 0.361D-01 0.360D-01 0.340D+00 Coeff-Com: 0.605D+00 Coeff: 0.800D-03-0.260D-01 0.796D-02 0.361D-01 0.360D-01 0.340D+00 Coeff: 0.605D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=1.92D-05 DE=-2.65D-08 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.08D+00 7.52D-01 9.57D-01 7.85D-01 CP: 1.09D+00 8.61D-01 E= -1706.29911799843 Delta-E= 0.000000000628 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29911799906 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 8.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.637D-02-0.579D-03 0.207D-02-0.115D-01 0.497D-01 Coeff-Com: 0.434D+00 0.533D+00 Coeff: 0.290D-03-0.637D-02-0.579D-03 0.207D-02-0.115D-01 0.497D-01 Coeff: 0.434D+00 0.533D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=6.77D-06 DE= 6.28D-10 OVMax= 1.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.08D+00 7.54D-01 9.60D-01 7.93D-01 CP: 1.09D+00 9.84D-01 6.48D-01 E= -1706.29911800020 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29911800020 IErMin= 9 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04 0.493D-03-0.780D-03-0.275D-02-0.103D-01-0.261D-01 Coeff-Com: 0.121D+00 0.262D+00 0.656D+00 Coeff: 0.309D-04 0.493D-03-0.780D-03-0.275D-02-0.103D-01-0.261D-01 Coeff: 0.121D+00 0.262D+00 0.656D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=1.94D-06 DE=-1.76D-09 OVMax= 7.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 1.08D+00 7.55D-01 9.60D-01 7.97D-01 CP: 1.10D+00 9.99D-01 7.66D-01 7.61D-01 E= -1706.29911800062 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29911800062 IErMin=10 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-05 0.985D-03-0.495D-03-0.221D-02-0.685D-02-0.239D-01 Coeff-Com: 0.436D-01 0.125D+00 0.434D+00 0.430D+00 Coeff: -0.626D-05 0.985D-03-0.495D-03-0.221D-02-0.685D-02-0.239D-01 Coeff: 0.436D-01 0.125D+00 0.434D+00 0.430D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.15D-06 DE=-4.24D-10 OVMax= 2.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.08D+00 7.55D-01 9.60D-01 7.96D-01 CP: 1.10D+00 1.01D+00 7.42D-01 8.15D-01 5.99D-01 E= -1706.29911800100 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29911800100 IErMin=11 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.644D-03-0.283D-03-0.132D-02-0.333D-02-0.127D-01 Coeff-Com: 0.634D-02 0.386D-01 0.195D+00 0.265D+00 0.512D+00 Coeff: -0.106D-04 0.644D-03-0.283D-03-0.132D-02-0.333D-02-0.127D-01 Coeff: 0.634D-02 0.386D-01 0.195D+00 0.265D+00 0.512D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=3.81D-07 DE=-3.78D-10 OVMax= 6.26D-07 SCF Done: E(RB+HF-LYP) = -1706.29911800 A.U. after 11 cycles Convg = 0.9685D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864888345171D+02 PE=-1.021596514808D+04 EE= 4.470005162272D+03 Leave Link 502 at Thu Jul 17 13:01:53 2008, MaxMem= 1009254400 cpu: 1780.5 (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= 42538 LenC2= 6795 LenP2D= 27833. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 13:02:29 2008, MaxMem= 1009254400 cpu: 99.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 13:02:40 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 13:05:18 2008, MaxMem= 1009254400 cpu: 590.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.50930608D+00-9.22918671D-04 6.03756084D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000020829 0.001079460 0.000147998 2 7 0.000025314 -0.000138894 0.009293541 3 6 -0.004940068 0.000100449 -0.006829254 4 6 0.004916732 -0.000012444 -0.006819169 5 6 -0.000932308 0.000030019 0.003421195 6 6 0.000967866 0.000010608 0.003479565 7 6 -0.000039628 -0.000007599 -0.003557117 8 1 0.000769566 -0.000047637 -0.000079373 9 1 -0.000766573 -0.000037007 -0.000083956 10 1 0.000359690 -0.000008211 -0.000087843 11 1 -0.000366857 0.000000293 -0.000100675 12 1 0.000009535 -0.000002264 0.000776619 13 47 -0.000016226 0.000590995 0.001981943 14 47 -0.001431231 -0.001129229 -0.000200123 15 47 0.001139666 0.000316363 -0.001305850 16 47 -0.001202508 0.000234737 -0.001261626 17 47 0.001514077 -0.001057095 -0.000202729 18 47 0.000031872 -0.000724014 0.000240874 19 47 0.000772275 0.000453448 0.000819278 20 47 -0.000011153 -0.000054685 -0.000473443 21 47 -0.000779212 0.000402707 0.000840143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009293541 RMS 0.002148125 Leave Link 716 at Thu Jul 17 13:05:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005931925 RMS 0.000764766 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 19 20 21 22 Trust test= 1.53D+00 RLast= 1.41D-01 DXMaxT set to 6.45D-01 Eigenvalues --- 0.00034 0.00230 0.00611 0.01197 0.01295 Eigenvalues --- 0.01774 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02281 0.02690 Eigenvalues --- 0.02699 0.03154 0.04055 0.04633 0.05385 Eigenvalues --- 0.05654 0.05988 0.06056 0.06117 0.06248 Eigenvalues --- 0.06551 0.06721 0.07249 0.07556 0.08095 Eigenvalues --- 0.08576 0.08888 0.09382 0.09621 0.11085 Eigenvalues --- 0.12253 0.13806 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.16661 0.22000 0.22134 0.24999 Eigenvalues --- 0.28459 0.35038 0.35085 0.35201 0.35263 Eigenvalues --- 0.36346 0.40783 0.42747 0.44570 0.46955 Eigenvalues --- 0.53613 2.876871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.44184381D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02701759 RMS(Int)= 0.00074508 Iteration 2 RMS(Cart)= 0.00047381 RMS(Int)= 0.00036145 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00036145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51348 -0.00059 -0.00079 -0.00168 -0.00247 4.51100 R2 5.61286 -0.00043 0.02418 0.01004 0.03430 5.64716 R3 5.50540 0.00012 -0.03572 -0.01785 -0.05360 5.45180 R4 5.50862 0.00011 -0.03479 -0.01762 -0.05244 5.45618 R5 5.60794 -0.00042 0.02262 0.00955 0.03226 5.64020 R6 2.58540 -0.00593 0.00415 0.00055 0.00470 2.59009 R7 2.58531 -0.00589 0.00413 0.00055 0.00468 2.58999 R8 2.64908 0.00196 -0.00166 -0.00019 -0.00185 2.64723 R9 2.05013 0.00069 -0.00037 -0.00001 -0.00038 2.04975 R10 2.64900 0.00198 -0.00168 -0.00019 -0.00187 2.64713 R11 2.05014 0.00069 -0.00037 -0.00001 -0.00038 2.04977 R12 2.66298 -0.00140 0.00068 0.00007 0.00075 2.66372 R13 2.05071 0.00028 -0.00013 -0.00001 -0.00014 2.05057 R14 2.66309 -0.00144 0.00071 0.00007 0.00078 2.66387 R15 2.05070 0.00028 -0.00013 -0.00001 -0.00014 2.05056 R16 2.05078 0.00078 -0.00059 -0.00005 -0.00064 2.05014 R17 5.66917 -0.00033 0.00181 -0.00485 -0.00336 5.66581 R18 5.72357 -0.00089 0.02765 0.00777 0.03585 5.75942 R19 5.72245 -0.00088 0.02741 0.00777 0.03563 5.75808 R20 5.66713 -0.00031 0.00100 -0.00515 -0.00448 5.66265 R21 5.45815 0.00061 -0.10294 -0.02064 -0.12444 5.33370 R22 6.16106 0.00086 0.12304 0.05276 0.17513 6.33619 R23 5.58907 -0.00032 -0.07232 -0.02186 -0.09446 5.49461 R24 6.16234 0.00087 0.12379 0.05309 0.17619 6.33854 R25 5.33528 -0.00010 -0.01179 -0.00522 -0.01744 5.31784 R26 5.34598 0.00084 -0.00477 0.00003 -0.00461 5.34137 R27 5.32934 0.00028 0.00574 0.00255 0.00849 5.33783 R28 5.31787 -0.00061 0.00402 0.00207 0.00671 5.32458 R29 5.42909 -0.00034 0.01525 0.00298 0.01768 5.44677 R30 5.36375 -0.00010 0.02595 0.01119 0.03771 5.40146 R31 5.29110 0.00003 -0.00157 0.00057 -0.00056 5.29053 R32 5.33450 -0.00009 -0.01212 -0.00535 -0.01791 5.31659 R33 5.36564 -0.00012 0.02672 0.01147 0.03877 5.40441 R34 5.28954 0.00006 -0.00232 0.00033 -0.00159 5.28796 R35 5.31899 -0.00062 0.00443 0.00216 0.00724 5.32623 R36 5.32808 0.00029 0.00530 0.00244 0.00791 5.33599 A1 2.37794 -0.00012 -0.00509 -0.00146 -0.00647 2.37147 A2 2.40108 0.00004 0.00287 0.00033 0.00303 2.40411 A3 2.40350 0.00004 0.00375 0.00060 0.00421 2.40772 A4 2.38051 -0.00012 -0.00416 -0.00115 -0.00524 2.37527 A5 1.50100 0.00008 0.00080 0.00066 0.00127 1.50227 A6 1.50069 0.00008 0.00066 0.00060 0.00105 1.50175 A7 2.11309 -0.00144 0.00204 0.00026 0.00229 2.11538 A8 2.11259 -0.00145 0.00182 0.00017 0.00199 2.11458 A9 2.05746 0.00289 -0.00386 -0.00042 -0.00428 2.05318 A10 2.14119 -0.00067 0.00148 0.00014 0.00162 2.14280 A11 2.02430 0.00069 -0.00206 -0.00026 -0.00232 2.02198 A12 2.11770 -0.00003 0.00058 0.00013 0.00071 2.11840 A13 2.14119 -0.00067 0.00148 0.00014 0.00162 2.14281 A14 2.02430 0.00069 -0.00207 -0.00027 -0.00234 2.02196 A15 2.11770 -0.00002 0.00059 0.00013 0.00073 2.11842 A16 2.07832 -0.00092 0.00109 0.00013 0.00122 2.07954 A17 2.09122 0.00020 -0.00028 -0.00011 -0.00039 2.09083 A18 2.11364 0.00071 -0.00082 -0.00001 -0.00083 2.11281 A19 2.07835 -0.00092 0.00110 0.00013 0.00122 2.07957 A20 2.09136 0.00019 -0.00024 -0.00011 -0.00035 2.09100 A21 2.11348 0.00073 -0.00086 -0.00002 -0.00087 2.11261 A22 2.06987 0.00028 -0.00129 -0.00011 -0.00139 2.06847 A23 2.10677 -0.00015 0.00067 0.00006 0.00073 2.10749 A24 2.10655 -0.00013 0.00062 0.00005 0.00067 2.10722 A25 1.45728 0.00021 -0.00545 -0.00100 -0.00656 1.45072 A26 1.97262 0.00012 0.00704 0.00217 0.00891 1.98153 A27 1.90582 0.00005 -0.01373 -0.00401 -0.01783 1.88799 A28 1.45582 0.00022 -0.00591 -0.00114 -0.00714 1.44868 A29 1.90331 0.00008 -0.01703 -0.00661 -0.02361 1.87970 A30 1.95893 0.00021 0.00280 0.00173 0.00449 1.96341 A31 1.95912 0.00021 0.00285 0.00175 0.00455 1.96367 A32 1.90354 0.00007 -0.01693 -0.00659 -0.02348 1.88006 A33 1.97309 0.00011 0.00722 0.00222 0.00916 1.98226 A34 1.90519 0.00005 -0.01398 -0.00410 -0.01817 1.88701 A35 1.54803 0.00010 -0.00205 -0.00155 -0.00303 1.54500 A36 2.92508 0.00026 0.01777 0.00615 0.02365 2.94873 A37 1.54620 0.00010 -0.00261 -0.00171 -0.00376 1.54244 A38 1.55431 -0.00006 0.00185 0.00145 0.00339 1.55770 A39 2.77124 -0.00005 -0.03303 -0.01223 -0.04515 2.72609 A40 1.55507 -0.00006 0.00201 0.00147 0.00357 1.55865 A41 1.65750 -0.00015 -0.00094 -0.00129 -0.00206 1.65545 A42 2.11548 -0.00018 0.00540 0.00163 0.00644 2.12192 A43 2.06815 0.00011 -0.01417 -0.00640 -0.02118 2.04697 A44 1.57761 -0.00011 0.00155 0.00017 0.00166 1.57927 A45 2.15456 -0.00019 -0.00894 -0.00149 -0.01020 2.14436 A46 2.25993 0.00020 0.02482 0.01061 0.03504 2.29497 A47 1.77416 0.00013 0.01284 0.00806 0.02156 1.79572 A48 1.66752 -0.00014 0.00551 0.00159 0.00712 1.67463 A49 2.09415 0.00006 -0.00218 -0.00087 -0.00344 2.09071 A50 2.11094 -0.00027 0.00661 0.00291 0.00872 2.11966 A51 1.56382 0.00011 -0.00162 -0.00020 -0.00176 1.56206 A52 2.10010 0.00029 -0.02810 -0.00739 -0.03554 2.06455 A53 2.25443 0.00024 0.02350 0.01059 0.03384 2.28826 A54 1.73621 0.00044 -0.00166 0.00285 0.00234 1.73855 A55 1.66712 -0.00014 0.00537 0.00155 0.00694 1.67406 A56 2.09252 0.00007 -0.00272 -0.00103 -0.00414 2.08838 A57 2.10996 -0.00027 0.00636 0.00284 0.00841 2.11837 A58 1.56219 0.00011 -0.00216 -0.00037 -0.00248 1.55971 A59 2.25462 0.00023 0.02346 0.01053 0.03372 2.28834 A60 2.09964 0.00029 -0.02829 -0.00748 -0.03580 2.06384 A61 1.73805 0.00043 -0.00116 0.00297 0.00296 1.74101 A62 1.65885 -0.00015 -0.00048 -0.00114 -0.00145 1.65739 A63 2.06894 0.00012 -0.01399 -0.00635 -0.02097 2.04796 A64 2.11750 -0.00019 0.00606 0.00183 0.00731 2.12480 A65 1.57956 -0.00011 0.00223 0.00040 0.00258 1.58214 A66 2.26068 0.00019 0.02508 0.01070 0.03541 2.29609 A67 2.15515 -0.00020 -0.00870 -0.00139 -0.00985 2.14530 A68 1.77297 0.00013 0.01247 0.00795 0.02108 1.79405 D1 -2.36790 -0.00008 0.00375 0.00218 0.00560 -2.36230 D2 0.78395 -0.00013 0.00495 0.00178 0.00639 0.79034 D3 2.35830 -0.00002 0.00889 0.00412 0.01323 2.37153 D4 -0.77304 -0.00007 0.01008 0.00372 0.01403 -0.75901 D5 0.71700 0.00007 -0.01846 -0.00506 -0.02374 0.69326 D6 -2.41434 0.00002 -0.01726 -0.00546 -0.02294 -2.43728 D7 -0.84534 0.00013 -0.01525 -0.00374 -0.01865 -0.86399 D8 2.30651 0.00008 -0.01405 -0.00414 -0.01785 2.28866 D9 3.12063 -0.00005 -0.00771 -0.00238 -0.00989 3.11074 D10 2.09257 0.00007 0.01356 0.00406 0.01777 2.11034 D11 -1.97936 0.00020 0.02411 0.01157 0.03536 -1.94399 D12 0.01727 -0.00015 0.00714 0.00247 0.00959 0.02686 D13 -1.01079 -0.00004 0.02840 0.00891 0.03725 -0.97354 D14 1.20047 0.00010 0.03895 0.01642 0.05484 1.25531 D15 3.11629 -0.00005 -0.00966 -0.00302 -0.01281 3.10347 D16 -2.17083 0.00012 -0.03757 -0.00911 -0.04645 -2.21728 D17 1.93791 -0.00036 -0.03981 -0.01598 -0.05612 1.88179 D18 0.01758 -0.00015 0.00717 0.00246 0.00954 0.02712 D19 1.01365 0.00002 -0.02074 -0.00363 -0.02409 0.98956 D20 -1.16079 -0.00046 -0.02299 -0.01050 -0.03376 -1.19456 D21 -3.11943 0.00005 0.00853 0.00266 0.01135 -3.10808 D22 2.16757 -0.00012 0.03642 0.00876 0.04497 2.21253 D23 -1.94111 0.00036 0.03857 0.01555 0.05446 -1.88665 D24 -0.01713 0.00015 -0.00702 -0.00242 -0.00935 -0.02648 D25 -1.01332 -0.00002 0.02087 0.00369 0.02426 -0.98905 D26 1.16119 0.00045 0.02302 0.01047 0.03376 1.19495 D27 -3.11738 0.00005 0.00891 0.00277 0.01151 -3.10588 D28 1.98213 -0.00020 -0.02300 -0.01120 -0.03385 1.94828 D29 -2.08854 -0.00007 -0.01208 -0.00357 -0.01582 -2.10436 D30 -0.01774 0.00015 -0.00729 -0.00252 -0.00980 -0.02754 D31 -1.20141 -0.00010 -0.03920 -0.01649 -0.05516 -1.25658 D32 1.01110 0.00003 -0.02829 -0.00887 -0.03712 0.97398 D33 -3.13119 -0.00004 0.00122 -0.00040 0.00082 -3.13037 D34 0.01084 -0.00004 0.00136 -0.00038 0.00097 0.01181 D35 0.00047 -0.00002 0.00009 -0.00001 0.00008 0.00055 D36 -3.14069 -0.00002 0.00023 0.00001 0.00024 -3.14046 D37 3.13113 0.00004 -0.00124 0.00040 -0.00084 3.13029 D38 -0.01114 0.00004 -0.00139 0.00040 -0.00099 -0.01214 D39 -0.00053 0.00002 -0.00011 0.00000 -0.00011 -0.00063 D40 3.14039 0.00002 -0.00027 0.00000 -0.00026 3.14012 D41 -0.00010 0.00001 -0.00005 -0.00001 -0.00006 -0.00016 D42 -3.14153 0.00001 0.00006 0.00003 0.00008 -3.14145 D43 3.14103 0.00001 -0.00019 -0.00003 -0.00022 3.14081 D44 -0.00040 0.00000 -0.00009 0.00001 -0.00008 -0.00048 D45 0.00022 -0.00001 0.00008 0.00002 0.00011 0.00033 D46 3.14145 -0.00001 -0.00006 -0.00002 -0.00008 3.14137 D47 -3.14065 -0.00001 0.00025 0.00002 0.00027 -3.14038 D48 0.00058 -0.00001 0.00010 -0.00002 0.00009 0.00066 D49 -0.00021 0.00000 0.00002 0.00003 0.00005 -0.00016 D50 3.14146 0.00000 0.00002 0.00003 0.00005 3.14150 D51 3.14122 0.00001 -0.00009 0.00000 -0.00009 3.14113 D52 -0.00030 0.00000 -0.00009 -0.00001 -0.00010 -0.00040 D53 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D54 -3.14151 0.00000 -0.00004 -0.00003 -0.00007 -3.14158 D55 -3.14107 -0.00001 0.00011 0.00000 0.00011 -3.14096 D56 0.00045 0.00000 0.00011 0.00001 0.00012 0.00057 D57 -0.01669 0.00014 -0.00676 -0.00231 -0.00889 -0.02558 D58 0.86059 0.00024 0.00043 -0.00001 0.00052 0.86110 D59 -0.83227 0.00005 0.00639 0.00280 0.00897 -0.82329 D60 -0.01747 0.00015 -0.00719 -0.00249 -0.00969 -0.02715 D61 0.80950 0.00003 -0.01571 -0.00517 -0.02090 0.78860 D62 -0.88397 -0.00003 -0.01124 -0.00452 -0.01578 -0.89975 D63 0.01702 -0.00015 0.00704 0.00245 0.00950 0.02652 D64 0.88441 0.00002 0.01137 0.00454 0.01594 0.90035 D65 -0.81011 -0.00003 0.01561 0.00514 0.02078 -0.78933 D66 0.01714 -0.00014 0.00690 0.00236 0.00907 0.02620 D67 -0.85836 -0.00025 0.00034 0.00024 0.00052 -0.85784 D68 0.83227 -0.00006 -0.00632 -0.00277 -0.00886 0.82341 D69 -0.00089 0.00000 -0.00023 -0.00005 -0.00027 -0.00117 D70 -0.94061 0.00002 -0.01324 -0.00432 -0.01668 -0.95729 D71 0.93027 -0.00007 0.00676 0.00113 0.00755 0.93782 D72 -0.00945 -0.00005 -0.00624 -0.00314 -0.00885 -0.01831 D73 0.00091 0.00000 0.00024 0.00005 0.00029 0.00120 D74 0.86404 -0.00013 -0.01398 -0.00634 -0.02160 0.84244 D75 -0.86119 0.00013 0.01483 0.00658 0.02273 -0.83846 D76 0.00195 0.00000 0.00061 0.00019 0.00084 0.00278 D77 0.00090 0.00000 0.00023 0.00005 0.00028 0.00117 D78 -0.86179 0.00023 0.01512 0.00641 0.02282 -0.83897 D79 0.86474 -0.00023 -0.01432 -0.00621 -0.02179 0.84295 D80 0.00206 0.00000 0.00057 0.00015 0.00075 0.00281 D81 -0.00089 0.00000 -0.00023 -0.00005 -0.00027 -0.00117 D82 -0.93390 0.00008 -0.00782 -0.00141 -0.00886 -0.94276 D83 0.93709 -0.00001 0.01223 0.00404 0.01545 0.95254 D84 0.00409 0.00007 0.00464 0.00269 0.00686 0.01095 Item Value Threshold Converged? Maximum Force 0.005932 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.151358 0.001800 NO RMS Displacement 0.027131 0.001200 NO Predicted change in Energy=-7.374189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 13:05:40 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.006154 -0.049432 -0.158660 2 7 0 0.002991 -0.020523 2.228283 3 6 0 1.174134 -0.036757 2.940150 4 6 0 -1.170758 -0.000049 2.935627 5 6 0 1.210437 -0.033829 4.340530 6 6 0 -1.212323 0.004001 4.335808 7 6 0 -0.002275 -0.013194 5.058740 8 1 0 2.085158 -0.051657 2.351638 9 1 0 -2.079527 0.013867 2.343601 10 1 0 2.165648 -0.047101 4.855181 11 1 0 -2.169356 0.020745 4.846955 12 1 0 -0.004476 -0.010540 6.143623 13 47 0 -0.000960 0.042877 -4.566159 14 47 0 -1.439805 1.417670 -2.323619 15 47 0 -1.411953 -1.395931 -2.279737 16 47 0 1.469848 -1.342316 -2.285272 17 47 0 1.386250 1.469569 -2.325735 18 47 0 0.049518 -2.768140 -4.317184 19 47 0 3.280678 0.075832 -3.879023 20 47 0 -0.054628 2.934130 -4.262776 21 47 0 -3.281068 -0.049957 -3.871181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.387121 0.000000 3 C 3.311641 1.370618 0.000000 4 C 3.310918 1.370562 2.345183 0.000000 5 C 4.657602 2.433041 1.400853 2.764956 0.000000 6 C 4.657014 2.432951 2.764904 1.400803 2.423060 7 C 5.217533 2.830471 2.423409 2.423454 1.409582 8 H 3.259426 2.086050 1.084682 3.308276 2.172819 9 H 3.258126 2.085992 3.308284 1.084689 3.848878 10 H 5.459123 3.402703 2.156513 3.849481 1.085113 11 H 5.458384 3.402681 3.849433 2.156573 3.417960 12 H 6.302412 3.915359 3.413509 3.413438 2.174327 13 Ag 4.408471 6.794739 7.598149 7.592566 8.989019 14 Ag 2.988349 4.986970 6.054362 5.453621 7.317206 15 Ag 2.884970 4.920981 5.981841 5.404321 7.249840 16 Ag 2.887286 4.926559 5.394160 6.002688 6.758748 17 Ag 2.984668 4.987270 5.481201 6.031583 6.835949 18 Ag 4.968558 7.098922 7.835439 7.858414 9.153152 19 Ag 4.957751 6.931934 7.138020 8.140055 8.476967 20 Ag 5.074357 7.132120 7.887850 7.853162 9.188364 21 Ag 4.958693 6.927436 8.138994 7.126608 9.359811 6 7 8 9 10 6 C 0.000000 7 C 1.409660 0.000000 8 H 3.848819 3.418663 0.000000 9 H 2.172792 3.418726 4.165208 0.000000 10 H 3.418047 2.177723 2.504840 4.932876 0.000000 11 H 1.085111 2.177670 4.932823 2.504975 4.335543 12 H 2.174236 1.084888 4.329827 4.329734 2.524056 13 Ag 8.984092 9.625062 7.226115 7.215682 9.667674 14 Ag 6.811620 7.655918 6.036747 4.915572 8.165783 15 Ag 6.764990 7.599499 5.957054 4.879389 8.094790 16 Ag 7.269477 7.607116 4.852354 5.988636 7.290252 17 Ag 7.299084 7.658789 4.967940 5.994446 7.380603 18 Ag 9.173400 9.772428 7.483067 7.525852 9.798690 19 Ag 9.363528 9.522043 6.345602 8.213202 8.805948 20 Ag 9.157595 9.776508 7.565982 7.501491 9.846547 21 Ag 8.463881 9.512902 8.217047 6.330189 10.286696 11 12 13 14 15 11 H 0.000000 12 H 2.523694 0.000000 13 Ag 9.659666 10.709915 0.000000 14 Ag 7.341715 8.705982 2.998219 0.000000 15 Ag 7.305502 8.651779 3.047753 2.814082 0.000000 16 Ag 8.122217 8.659880 3.047044 4.010620 2.882306 17 Ag 8.135657 8.709470 2.996547 2.826532 4.005390 18 Ag 9.832738 10.818306 2.822473 4.869640 2.858330 19 Ag 10.288275 10.547659 3.352966 5.148084 5.171518 20 Ag 9.795258 10.815115 2.907622 2.824658 4.952192 21 Ag 8.789016 10.537262 3.354210 2.817646 2.799630 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.813418 0.000000 18 Ag 2.859891 4.869384 0.000000 19 Ag 2.798266 2.818521 4.326726 0.000000 20 Ag 4.952024 2.823685 5.703481 4.409240 0.000000 21 Ag 5.172669 5.145990 4.322065 6.562956 4.412260 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.320625 -0.006221 -0.036238 2 7 0 -4.706636 -0.005053 0.036522 3 6 0 -5.418195 -1.176336 0.017180 4 6 0 -5.413972 1.167827 0.086192 5 6 0 -6.818269 -1.213613 0.045311 6 6 0 -6.813859 1.208396 0.116516 7 6 0 -7.536482 -0.001782 0.095879 8 1 0 -4.829677 -2.086674 -0.021106 9 1 0 -4.822168 2.076714 0.101791 10 1 0 -7.332680 -2.168894 0.028293 11 1 0 -7.325010 2.164765 0.155861 12 1 0 -8.621135 -0.000344 0.118477 13 47 0 2.087822 0.002566 -0.024760 14 47 0 -0.129691 1.420794 1.410713 15 47 0 -0.225222 1.431759 -1.401725 16 47 0 -0.217507 -1.450503 -1.388039 17 47 0 -0.125448 -1.405706 1.423516 18 47 0 1.787289 -0.009266 -2.831163 19 47 0 1.402770 -3.279672 -0.024538 20 47 0 1.837562 0.016111 2.872040 21 47 0 1.389895 3.283178 -0.059496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864636 0.0648598 0.0596920 Leave Link 202 at Thu Jul 17 13:05:51 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3250.0797138380 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 Thu Jul 17 13:06:02 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= 42538 LenC2= 6798 LenP2D= 27818. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 13:06:29 2008, MaxMem= 1009254400 cpu: 62.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 13:06:39 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13385.6998057080 Leave Link 401 at Thu Jul 17 13:07:07 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29798086656 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29798086656 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 4.84D-04 BMatP= 4.84D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-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=4.56D-04 MaxDP=1.58D-02 OVMax= 3.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -1706.29853412077 Delta-E= -0.000553254208 Rises=F Damp=T DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29853412077 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 4.84D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+01 0.200D+01 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=1.09D-02 DE=-5.53D-04 OVMax= 5.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 2.10D+00 E= -1706.29912718529 Delta-E= -0.000593064521 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29912718529 IErMin= 3 ErrMin= 6.61D-04 ErrMax= 6.61D-04 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: -0.654D+00 0.126D+01 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.125D+01 0.399D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=2.11D-03 DE=-5.93D-04 OVMax= 5.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 1.00D+00 2.13D+00 6.96D-01 E= -1706.29918012504 Delta-E= -0.000052939742 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29918012504 IErMin= 4 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 3.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.194D+00 0.366D+00 0.247D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D-01 0.985D+00 Coeff: -0.193D+00 0.365D+00 0.246D+00 0.582D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=7.86D-04 DE=-5.29D-05 OVMax= 2.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 2.15D+00 6.93D-01 8.81D-01 E= -1706.29918434835 Delta-E= -0.000004223319 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29918434835 IErMin= 5 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.834D-01 0.132D+00 0.405D+00 0.427D+00 Coeff: -0.468D-01 0.834D-01 0.132D+00 0.405D+00 0.427D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=4.12D-04 DE=-4.22D-06 OVMax= 4.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 1.00D+00 2.15D+00 7.39D-01 9.36D-01 7.73D-01 E= -1706.29918564390 Delta-E= -0.000001295543 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29918564390 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 7.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-01-0.909D-01 0.222D-01 0.110D+00 0.166D+00 0.746D+00 Coeff: 0.465D-01-0.909D-01 0.222D-01 0.110D+00 0.166D+00 0.746D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=1.41D-04 DE=-1.30D-06 OVMax= 4.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 2.15D+00 7.74D-01 9.65D-01 8.23D-01 CP: 1.02D+00 E= -1706.29918581070 Delta-E= -0.000000166808 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29918581070 IErMin= 7 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-01-0.477D-01 0.315D-02 0.291D-01 0.338D-01 0.326D+00 Coeff-Com: 0.631D+00 Coeff: 0.246D-01-0.477D-01 0.315D-02 0.291D-01 0.338D-01 0.326D+00 Coeff: 0.631D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=5.27D-05 DE=-1.67D-07 OVMax= 1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 1.00D+00 2.15D+00 7.80D-01 9.79D-01 8.16D-01 CP: 1.10D+00 8.96D-01 E= -1706.29918581904 Delta-E= -0.000000008337 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29918581904 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.116D-01-0.955D-03 0.615D-03-0.129D-01 0.475D-01 Coeff-Com: 0.441D+00 0.530D+00 Coeff: 0.607D-02-0.116D-01-0.955D-03 0.615D-03-0.129D-01 0.475D-01 Coeff: 0.441D+00 0.530D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=1.71D-05 DE=-8.34D-09 OVMax= 5.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 2.15D+00 7.81D-01 9.81D-01 8.25D-01 CP: 1.09D+00 1.01D+00 6.31D-01 E= -1706.29918582298 Delta-E= -0.000000003934 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29918582298 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-03 0.113D-02-0.481D-03-0.297D-02-0.117D-01-0.273D-01 Coeff-Com: 0.128D+00 0.287D+00 0.626D+00 Coeff: -0.536D-03 0.113D-02-0.481D-03-0.297D-02-0.117D-01-0.273D-01 Coeff: 0.128D+00 0.287D+00 0.626D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=5.26D-06 DE=-3.93D-09 OVMax= 2.19D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.64D-08 CP: 1.00D+00 2.15D+00 7.82D-01 9.81D-01 8.29D-01 CP: 1.10D+00 1.02D+00 7.56D-01 7.34D-01 E= -1706.29918582641 Delta-E= -0.000000003436 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29918582641 IErMin=10 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.201D-02-0.309D-03-0.242D-02-0.787D-02-0.245D-01 Coeff-Com: 0.442D-01 0.136D+00 0.404D+00 0.450D+00 Coeff: -0.101D-02 0.201D-02-0.309D-03-0.242D-02-0.787D-02-0.245D-01 Coeff: 0.442D-01 0.136D+00 0.404D+00 0.450D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=3.33D-06 DE=-3.44D-09 OVMax= 5.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 2.15D+00 7.82D-01 9.82D-01 8.28D-01 CP: 1.11D+00 1.04D+00 7.38D-01 7.85D-01 5.91D-01 E= -1706.29918582312 Delta-E= 0.000000003295 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29918582641 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-03 0.126D-02-0.162D-03-0.131D-02-0.371D-02-0.128D-01 Coeff-Com: 0.646D-02 0.437D-01 0.182D+00 0.284D+00 0.501D+00 Coeff: -0.640D-03 0.126D-02-0.162D-03-0.131D-02-0.371D-02-0.128D-01 Coeff: 0.646D-02 0.437D-01 0.182D+00 0.284D+00 0.501D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=8.90D-07 DE= 3.30D-09 OVMax= 1.60D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 2.15D+00 7.82D-01 9.82D-01 8.28D-01 CP: 1.11D+00 1.04D+00 7.42D-01 7.80D-01 6.50D-01 CP: 7.51D-01 E= -1706.29918582271 Delta-E= 0.000000000403 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29918582641 IErMin=12 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.267D-03 0.370D-05-0.140D-03-0.504D-03-0.209D-02 Coeff-Com: -0.151D-02 0.293D-02 0.246D-01 0.638D-01 0.228D+00 0.685D+00 Coeff: -0.137D-03 0.267D-03 0.370D-05-0.140D-03-0.504D-03-0.209D-02 Coeff: -0.151D-02 0.293D-02 0.246D-01 0.638D-01 0.228D+00 0.685D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.82D-07 DE= 4.03D-10 OVMax= 4.14D-07 SCF Done: E(RB+HF-LYP) = -1706.29918582 A.U. after 12 cycles Convg = 0.5941D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864808732611D+02 PE=-1.020979443672D+04 EE= 4.466934663800D+03 Leave Link 502 at Thu Jul 17 13:15:29 2008, MaxMem= 1009254400 cpu: 1957.5 (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= 42538 LenC2= 6798 LenP2D= 27818. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 13:16:05 2008, MaxMem= 1009254400 cpu: 100.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 13:16:16 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 13:18:56 2008, MaxMem= 1009254400 cpu: 597.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.48649814D+00-1.56603039D-03 1.12013928D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000030241 0.001995140 0.000961576 2 7 0.000020838 -0.000056584 0.012102753 3 6 -0.006358494 0.000107043 -0.008838320 4 6 0.006343590 -0.000090388 -0.008817768 5 6 -0.001176442 0.000060053 0.004370734 6 6 0.001216457 0.000028037 0.004448185 7 6 -0.000048881 -0.000034799 -0.004489787 8 1 0.000943514 -0.000062752 -0.000074515 9 1 -0.000940339 -0.000042625 -0.000081694 10 1 0.000440640 -0.000013419 -0.000082562 11 1 -0.000450196 0.000000181 -0.000099452 12 1 0.000011558 -0.000000069 0.000978970 13 47 -0.000025437 0.001270143 0.001986095 14 47 -0.002194583 -0.001360243 -0.000221528 15 47 0.001081073 -0.000108163 -0.002553672 16 47 -0.001164762 -0.000205792 -0.002485369 17 47 0.002296738 -0.001236932 -0.000213484 18 47 0.000054707 -0.001601950 0.000864395 19 47 0.000853485 0.000586286 0.001355947 20 47 -0.000020417 0.000241306 -0.000504908 21 47 -0.000852810 0.000525528 0.001394404 ------------------------------------------------------------------- Cartesian Forces: Max 0.012102753 RMS 0.002808495 Leave Link 716 at Thu Jul 17 13:19:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007660101 RMS 0.000997761 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 21 22 23 Trust test= 9.20D-01 RLast= 3.85D-01 DXMaxT set to 9.12D-01 Eigenvalues --- 0.00081 0.00230 0.00527 0.01207 0.01291 Eigenvalues --- 0.01884 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02159 0.02281 0.02674 Eigenvalues --- 0.02728 0.03147 0.03972 0.04684 0.05307 Eigenvalues --- 0.05644 0.05973 0.06017 0.06118 0.06264 Eigenvalues --- 0.06552 0.06815 0.07211 0.07602 0.08097 Eigenvalues --- 0.08604 0.08834 0.09386 0.09663 0.11061 Eigenvalues --- 0.12262 0.14545 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.16710 0.22000 0.22133 0.24998 Eigenvalues --- 0.28363 0.35038 0.35085 0.35201 0.35260 Eigenvalues --- 0.36335 0.40782 0.42750 0.44570 0.46961 Eigenvalues --- 0.53608 2.579371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14629883D-04. Quartic linear search produced a step of -0.11542. Iteration 1 RMS(Cart)= 0.00541135 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51100 -0.00058 0.00029 -0.00468 -0.00439 4.50661 R2 5.64716 -0.00053 -0.00396 0.00581 0.00184 5.64900 R3 5.45180 0.00071 0.00619 -0.02579 -0.01959 5.43221 R4 5.45618 0.00069 0.00605 -0.02593 -0.01986 5.43632 R5 5.64020 -0.00052 -0.00372 0.00582 0.00208 5.64229 R6 2.59009 -0.00766 -0.00054 -0.00059 -0.00114 2.58896 R7 2.58999 -0.00761 -0.00054 -0.00058 -0.00112 2.58886 R8 2.64723 0.00256 0.00021 0.00021 0.00043 2.64766 R9 2.04975 0.00083 0.00004 0.00023 0.00028 2.05003 R10 2.64713 0.00259 0.00022 0.00022 0.00043 2.64757 R11 2.04977 0.00083 0.00004 0.00023 0.00028 2.05004 R12 2.66372 -0.00179 -0.00009 -0.00013 -0.00022 2.66350 R13 2.05057 0.00035 0.00002 0.00005 0.00006 2.05063 R14 2.66387 -0.00185 -0.00009 -0.00014 -0.00023 2.66364 R15 2.05056 0.00035 0.00002 0.00004 0.00006 2.05062 R16 2.05014 0.00098 0.00007 0.00017 0.00025 2.05039 R17 5.66581 -0.00027 0.00039 -0.01615 -0.01574 5.65008 R18 5.75942 -0.00112 -0.00414 -0.00743 -0.01162 5.74780 R19 5.75808 -0.00111 -0.00411 -0.00741 -0.01157 5.74651 R20 5.66265 -0.00025 0.00052 -0.01627 -0.01572 5.64693 R21 5.33370 0.00149 0.01436 0.01915 0.03359 5.36729 R22 6.33619 0.00116 -0.02021 0.02794 0.00780 6.34399 R23 5.49461 -0.00018 0.01090 -0.00394 0.00699 5.50160 R24 6.33854 0.00116 -0.02034 0.02820 0.00793 6.34647 R25 5.31784 0.00006 0.00201 -0.00230 -0.00025 5.31760 R26 5.34137 0.00123 0.00053 0.00167 0.00217 5.34355 R27 5.33783 0.00038 -0.00098 0.00250 0.00150 5.33933 R28 5.32458 -0.00092 -0.00077 0.00562 0.00479 5.32937 R29 5.44677 -0.00026 -0.00204 -0.00148 -0.00349 5.44327 R30 5.40146 -0.00033 -0.00435 0.01461 0.01022 5.41168 R31 5.29053 -0.00011 0.00006 0.00989 0.00991 5.30044 R32 5.31659 0.00008 0.00207 -0.00239 -0.00028 5.31631 R33 5.40441 -0.00035 -0.00448 0.01480 0.01028 5.41469 R34 5.28796 -0.00006 0.00018 0.00958 0.00973 5.29768 R35 5.32623 -0.00092 -0.00084 0.00553 0.00464 5.33087 R36 5.33599 0.00039 -0.00091 0.00250 0.00157 5.33756 A1 2.37147 -0.00016 0.00075 -0.00065 0.00009 2.37156 A2 2.40411 0.00010 -0.00035 -0.00240 -0.00274 2.40137 A3 2.40772 0.00010 -0.00049 -0.00238 -0.00285 2.40486 A4 2.37527 -0.00016 0.00061 -0.00063 -0.00002 2.37524 A5 1.50227 0.00007 -0.00015 0.00289 0.00276 1.50503 A6 1.50175 0.00007 -0.00012 0.00287 0.00277 1.50452 A7 2.11538 -0.00183 -0.00026 -0.00039 -0.00066 2.11472 A8 2.11458 -0.00185 -0.00023 -0.00043 -0.00066 2.11391 A9 2.05318 0.00368 0.00049 0.00085 0.00134 2.05452 A10 2.14280 -0.00084 -0.00019 -0.00039 -0.00057 2.14223 A11 2.02198 0.00088 0.00027 0.00040 0.00067 2.02265 A12 2.11840 -0.00004 -0.00008 -0.00001 -0.00009 2.11831 A13 2.14281 -0.00084 -0.00019 -0.00039 -0.00058 2.14223 A14 2.02196 0.00087 0.00027 0.00039 0.00066 2.02262 A15 2.11842 -0.00004 -0.00008 0.00000 -0.00008 2.11834 A16 2.07954 -0.00117 -0.00014 -0.00023 -0.00037 2.07917 A17 2.09083 0.00029 0.00005 -0.00022 -0.00018 2.09065 A18 2.11281 0.00087 0.00010 0.00045 0.00055 2.11336 A19 2.07957 -0.00118 -0.00014 -0.00023 -0.00037 2.07920 A20 2.09100 0.00028 0.00004 -0.00023 -0.00019 2.09082 A21 2.11261 0.00090 0.00010 0.00046 0.00056 2.11317 A22 2.06847 0.00033 0.00016 0.00040 0.00056 2.06903 A23 2.10749 -0.00018 -0.00008 -0.00021 -0.00029 2.10720 A24 2.10722 -0.00015 -0.00008 -0.00019 -0.00027 2.10695 A25 1.45072 0.00030 0.00076 0.00327 0.00405 1.45477 A26 1.98153 0.00007 -0.00103 0.00402 0.00300 1.98452 A27 1.88799 0.00002 0.00206 0.00252 0.00459 1.89258 A28 1.44868 0.00031 0.00082 0.00329 0.00414 1.45282 A29 1.87970 0.00008 0.00273 0.00070 0.00342 1.88311 A30 1.96341 0.00026 -0.00052 0.00426 0.00375 1.96716 A31 1.96367 0.00027 -0.00053 0.00426 0.00374 1.96741 A32 1.88006 0.00007 0.00271 0.00072 0.00343 1.88348 A33 1.98226 0.00007 -0.00106 0.00406 0.00300 1.98526 A34 1.88701 0.00002 0.00210 0.00251 0.00462 1.89163 A35 1.54500 0.00012 0.00035 0.00015 0.00044 1.54544 A36 2.94873 0.00021 -0.00273 0.00753 0.00479 2.95353 A37 1.54244 0.00012 0.00043 0.00016 0.00053 1.54297 A38 1.55770 -0.00009 -0.00039 0.00150 0.00110 1.55880 A39 2.72609 -0.00016 0.00521 0.00077 0.00597 2.73206 A40 1.55865 -0.00009 -0.00041 0.00143 0.00100 1.55965 A41 1.65545 -0.00015 0.00024 -0.00534 -0.00513 1.65032 A42 2.12192 -0.00027 -0.00074 0.00070 0.00001 2.12192 A43 2.04697 0.00017 0.00244 -0.00516 -0.00266 2.04431 A44 1.57927 -0.00013 -0.00019 -0.00030 -0.00048 1.57879 A45 2.14436 -0.00025 0.00118 0.00144 0.00259 2.14694 A46 2.29497 0.00026 -0.00404 0.00588 0.00187 2.29684 A47 1.79572 0.00024 -0.00249 0.00550 0.00295 1.79867 A48 1.67463 -0.00022 -0.00082 -0.00099 -0.00182 1.67281 A49 2.09071 0.00008 0.00040 -0.00103 -0.00063 2.09008 A50 2.11966 -0.00048 -0.00101 0.00345 0.00252 2.12218 A51 1.56206 0.00014 0.00020 0.00028 0.00048 1.56254 A52 2.06455 0.00053 0.00410 0.00132 0.00542 2.06997 A53 2.28826 0.00031 -0.00391 0.00561 0.00172 2.28999 A54 1.73855 0.00077 -0.00027 0.00445 0.00407 1.74262 A55 1.67406 -0.00022 -0.00080 -0.00097 -0.00178 1.67228 A56 2.08838 0.00009 0.00048 -0.00104 -0.00056 2.08782 A57 2.11837 -0.00049 -0.00097 0.00349 0.00260 2.12097 A58 1.55971 0.00014 0.00029 0.00030 0.00058 1.56029 A59 2.28834 0.00030 -0.00389 0.00559 0.00172 2.29006 A60 2.06384 0.00053 0.00413 0.00129 0.00542 2.06926 A61 1.74101 0.00076 -0.00034 0.00443 0.00398 1.74499 A62 1.65739 -0.00015 0.00017 -0.00533 -0.00518 1.65221 A63 2.04796 0.00018 0.00242 -0.00524 -0.00275 2.04521 A64 2.12480 -0.00027 -0.00084 0.00070 -0.00009 2.12471 A65 1.58214 -0.00015 -0.00030 -0.00029 -0.00058 1.58156 A66 2.29609 0.00025 -0.00409 0.00588 0.00182 2.29791 A67 2.14530 -0.00026 0.00114 0.00147 0.00258 2.14788 A68 1.79405 0.00023 -0.00243 0.00555 0.00305 1.79710 D1 -2.36230 -0.00012 -0.00065 0.00261 0.00199 -2.36031 D2 0.79034 -0.00017 -0.00074 0.00041 -0.00030 0.79004 D3 2.37153 -0.00005 -0.00153 0.00338 0.00184 2.37337 D4 -0.75901 -0.00010 -0.00162 0.00118 -0.00045 -0.75946 D5 0.69326 0.00011 0.00274 -0.00070 0.00205 0.69531 D6 -2.43728 0.00005 0.00265 -0.00290 -0.00024 -2.43752 D7 -0.86399 0.00018 0.00215 0.00004 0.00216 -0.86182 D8 2.28866 0.00012 0.00206 -0.00216 -0.00013 2.28853 D9 3.11074 -0.00009 0.00114 0.00048 0.00160 3.11235 D10 2.11034 -0.00002 -0.00205 0.00336 0.00130 2.11164 D11 -1.94399 0.00027 -0.00408 0.00703 0.00298 -1.94102 D12 0.02686 -0.00025 -0.00111 0.00284 0.00173 0.02860 D13 -0.97354 -0.00018 -0.00430 0.00572 0.00143 -0.97211 D14 1.25531 0.00011 -0.00633 0.00939 0.00311 1.25842 D15 3.10347 -0.00010 0.00148 0.00044 0.00192 3.10539 D16 -2.21728 0.00028 0.00536 0.00418 0.00951 -2.20776 D17 1.88179 -0.00052 0.00648 -0.00579 0.00072 1.88252 D18 0.02712 -0.00024 -0.00110 0.00278 0.00168 0.02881 D19 0.98956 0.00014 0.00278 0.00652 0.00927 0.99883 D20 -1.19456 -0.00066 0.00390 -0.00344 0.00049 -1.19407 D21 -3.10808 0.00010 -0.00131 -0.00043 -0.00175 -3.10983 D22 2.21253 -0.00028 -0.00519 -0.00416 -0.00933 2.20321 D23 -1.88665 0.00051 -0.00629 0.00577 -0.00055 -1.88720 D24 -0.02648 0.00025 0.00108 -0.00277 -0.00169 -0.02817 D25 -0.98905 -0.00013 -0.00280 -0.00650 -0.00927 -0.99832 D26 1.19495 0.00066 -0.00390 0.00343 -0.00049 1.19445 D27 -3.10588 0.00009 -0.00133 -0.00046 -0.00177 -3.10764 D28 1.94828 -0.00027 0.00391 -0.00697 -0.00310 1.94518 D29 -2.10436 0.00001 0.00183 -0.00332 -0.00148 -2.10584 D30 -0.02754 0.00025 0.00113 -0.00286 -0.00172 -0.02927 D31 -1.25658 -0.00011 0.00637 -0.00937 -0.00306 -1.25963 D32 0.97398 0.00017 0.00428 -0.00572 -0.00144 0.97254 D33 -3.13037 -0.00004 -0.00009 -0.00219 -0.00228 -3.13265 D34 0.01181 -0.00004 -0.00011 -0.00222 -0.00233 0.00948 D35 0.00055 -0.00002 -0.00001 -0.00007 -0.00008 0.00047 D36 -3.14046 -0.00002 -0.00003 -0.00010 -0.00013 -3.14059 D37 3.13029 0.00005 0.00010 0.00219 0.00229 3.13258 D38 -0.01214 0.00005 0.00011 0.00227 0.00239 -0.00975 D39 -0.00063 0.00003 0.00001 0.00007 0.00009 -0.00055 D40 3.14012 0.00003 0.00003 0.00016 0.00019 3.14031 D41 -0.00016 0.00001 0.00001 -0.00002 -0.00001 -0.00017 D42 -3.14145 0.00001 -0.00001 0.00003 0.00002 -3.14143 D43 3.14081 0.00001 0.00003 0.00002 0.00004 3.14085 D44 -0.00048 0.00001 0.00001 0.00006 0.00007 -0.00041 D45 0.00033 -0.00001 -0.00001 0.00001 0.00000 0.00033 D46 3.14137 -0.00001 0.00001 -0.00001 0.00000 3.14137 D47 -3.14038 -0.00002 -0.00003 -0.00007 -0.00010 -3.14049 D48 0.00066 -0.00001 -0.00001 -0.00010 -0.00011 0.00055 D49 -0.00016 0.00000 -0.00001 0.00011 0.00010 -0.00006 D50 3.14150 0.00000 -0.00001 0.00006 0.00006 3.14156 D51 3.14113 0.00001 0.00001 0.00006 0.00007 3.14120 D52 -0.00040 0.00000 0.00001 0.00001 0.00003 -0.00037 D53 0.00008 0.00000 0.00001 -0.00010 -0.00010 -0.00001 D54 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14155 D55 -3.14096 -0.00001 -0.00001 -0.00008 -0.00009 -3.14105 D56 0.00057 -0.00001 -0.00001 -0.00003 -0.00005 0.00052 D57 -0.02558 0.00023 0.00103 -0.00261 -0.00160 -0.02718 D58 0.86110 0.00031 -0.00006 0.00016 0.00009 0.86120 D59 -0.82329 0.00013 -0.00104 -0.00274 -0.00377 -0.82706 D60 -0.02715 0.00025 0.00112 -0.00288 -0.00177 -0.02892 D61 0.78860 0.00006 0.00241 -0.00227 0.00015 0.78875 D62 -0.89975 0.00003 0.00182 -0.00588 -0.00406 -0.90381 D63 0.02652 -0.00025 -0.00110 0.00287 0.00178 0.02830 D64 0.90035 -0.00004 -0.00184 0.00585 0.00401 0.90437 D65 -0.78933 -0.00007 -0.00240 0.00230 -0.00011 -0.78944 D66 0.02620 -0.00023 -0.00105 0.00262 0.00159 0.02779 D67 -0.85784 -0.00031 -0.00006 -0.00010 -0.00016 -0.85799 D68 0.82341 -0.00014 0.00102 0.00280 0.00381 0.82722 D69 -0.00117 0.00000 0.00003 0.00003 0.00006 -0.00110 D70 -0.95729 0.00013 0.00192 -0.00177 0.00008 -0.95721 D71 0.93782 -0.00010 -0.00087 -0.00075 -0.00160 0.93622 D72 -0.01831 0.00003 0.00102 -0.00256 -0.00158 -0.01989 D73 0.00120 0.00000 -0.00003 -0.00003 -0.00007 0.00113 D74 0.84244 -0.00025 0.00249 -0.00226 0.00036 0.84279 D75 -0.83846 0.00025 -0.00262 0.00216 -0.00059 -0.83905 D76 0.00278 0.00000 -0.00010 -0.00007 -0.00017 0.00261 D77 0.00117 0.00000 -0.00003 -0.00003 -0.00006 0.00111 D78 -0.83897 0.00038 -0.00263 0.00340 0.00064 -0.83833 D79 0.84295 -0.00039 0.00252 -0.00351 -0.00087 0.84207 D80 0.00281 0.00000 -0.00009 -0.00008 -0.00017 0.00264 D81 -0.00117 0.00000 0.00003 0.00003 0.00007 -0.00110 D82 -0.94276 0.00012 0.00102 0.00082 0.00182 -0.94094 D83 0.95254 -0.00012 -0.00178 0.00179 0.00007 0.95262 D84 0.01095 0.00000 -0.00079 0.00258 0.00183 0.01278 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.031930 0.001800 NO RMS Displacement 0.005418 0.001200 NO Predicted change in Energy=-5.858122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 13:19:19 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.005930 -0.047875 -0.160482 2 7 0 0.002884 -0.022625 2.224179 3 6 0 1.174056 -0.037910 2.934862 4 6 0 -1.170783 -0.002600 2.930518 5 6 0 1.210611 -0.034363 4.335459 6 6 0 -1.212372 0.002032 4.330925 7 6 0 -0.002153 -0.014077 5.053362 8 1 0 2.085162 -0.052608 2.346201 9 1 0 -2.079729 0.010381 2.338473 10 1 0 2.166039 -0.046871 4.849794 11 1 0 -2.169545 0.018389 4.841893 12 1 0 -0.004254 -0.010905 6.138375 13 47 0 -0.000855 0.043604 -4.552194 14 47 0 -1.440102 1.423213 -2.324033 15 47 0 -1.411568 -1.390086 -2.270578 16 47 0 1.468398 -1.337199 -2.275822 17 47 0 1.387115 1.474450 -2.326049 18 47 0 0.049241 -2.785037 -4.300639 19 47 0 3.286804 0.076707 -3.873755 20 47 0 -0.053965 2.940076 -4.263343 21 47 0 -3.287226 -0.047431 -3.866354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.384796 0.000000 3 C 3.308439 1.370017 0.000000 4 C 3.307715 1.369967 2.345109 0.000000 5 C 4.654559 2.432333 1.401079 2.765123 0.000000 6 C 4.653975 2.432249 2.765073 1.401032 2.423261 7 C 5.213959 2.829200 2.423238 2.423281 1.409465 8 H 3.256790 2.086066 1.084828 3.308339 2.173091 9 H 3.255479 2.086008 3.308343 1.084835 3.849194 10 H 5.456092 3.402012 2.156636 3.849671 1.085145 11 H 5.455349 3.401993 3.849625 2.156692 3.418291 12 H 6.298973 3.914220 3.413450 3.413386 2.174155 13 Ag 4.392670 6.776698 7.579120 7.573760 8.970179 14 Ag 2.989325 4.985869 6.051832 5.451218 7.314345 15 Ag 2.874602 4.906472 5.967448 5.388366 7.235574 16 Ag 2.876775 4.911807 5.378291 5.987688 6.743358 17 Ag 2.985771 4.986172 5.478121 6.029595 6.832522 18 Ag 4.963350 7.085642 7.820767 7.843472 9.137680 19 Ag 4.956617 6.926673 7.129804 8.134771 8.468419 20 Ag 5.075915 7.132235 7.886101 7.852277 9.186177 21 Ag 4.957658 6.922430 8.133859 7.118905 9.354167 6 7 8 9 10 6 C 0.000000 7 C 1.409540 0.000000 8 H 3.849136 3.418639 0.000000 9 H 2.173072 3.418704 4.165375 0.000000 10 H 3.418374 2.177975 2.504906 4.933210 0.000000 11 H 1.085143 2.177926 4.933159 2.505043 4.336083 12 H 2.174072 1.085020 4.329894 4.329815 2.524264 13 Ag 8.965450 9.605729 7.207536 7.197507 9.648886 14 Ag 6.808823 7.652414 6.034618 4.913672 8.162671 15 Ag 6.749630 7.584190 5.943956 4.863239 8.081040 16 Ag 7.254597 7.591449 4.836700 5.974688 7.275030 17 Ag 7.296619 7.655160 4.964785 5.993353 7.376576 18 Ag 9.157692 9.755931 7.469379 7.511637 9.783089 19 Ag 9.357614 9.514142 6.336286 8.209498 8.796119 20 Ag 9.156170 9.773980 7.564264 7.501387 9.843757 21 Ag 8.455935 9.505479 8.213307 6.321493 10.281505 11 12 13 14 15 11 H 0.000000 12 H 2.523927 0.000000 13 Ag 9.641199 10.690708 0.000000 14 Ag 7.338672 8.702338 2.989892 0.000000 15 Ag 7.290100 8.636733 3.041603 2.813951 0.000000 16 Ag 8.107657 8.644447 3.040920 4.010183 2.880457 17 Ag 8.133224 8.705668 2.988227 2.827682 4.005156 18 Ag 9.816725 10.801467 2.840246 4.882057 2.863739 19 Ag 10.282882 10.539520 3.357093 5.153480 5.176520 20 Ag 9.793735 10.812331 2.911323 2.825451 4.956259 21 Ag 8.779926 10.529664 3.358407 2.820180 2.804874 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.813272 0.000000 18 Ag 2.865332 4.881817 0.000000 19 Ag 2.803413 2.820974 4.342076 0.000000 20 Ag 4.956099 2.824514 5.726165 4.417171 0.000000 21 Ag 5.177766 5.151517 4.337638 6.575206 4.420043 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.314134 -0.005942 -0.031071 2 7 0 -4.697773 -0.004737 0.043220 3 6 0 -5.408211 -1.176039 0.026621 4 6 0 -5.403960 1.168106 0.093713 5 6 0 -6.808427 -1.213518 0.058455 6 6 0 -6.803990 1.208749 0.127689 7 6 0 -7.526183 -0.001593 0.109978 8 1 0 -4.819659 -2.086491 -0.012558 9 1 0 -4.812091 2.077164 0.106881 10 1 0 -7.322577 -2.169012 0.043530 11 1 0 -7.314847 2.165290 0.167557 12 1 0 -8.610903 -0.000217 0.135476 13 47 0 2.078528 0.002359 -0.029784 14 47 0 -0.121302 1.421329 1.414767 15 47 0 -0.232572 1.430987 -1.396967 16 47 0 -0.225237 -1.449428 -1.383362 17 47 0 -0.117247 -1.406322 1.427506 18 47 0 1.768893 -0.009460 -2.853077 19 47 0 1.402060 -3.285872 -0.027449 20 47 0 1.849265 0.015929 2.872467 21 47 0 1.389815 3.289232 -0.062013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861429 0.0649082 0.0597680 Leave Link 202 at Thu Jul 17 13:19:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3249.7877473602 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 Thu Jul 17 13:19:41 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= 42538 LenC2= 6799 LenP2D= 27810. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1327 NPtTot= 271862 NUsed= 281236 NTot= 281268 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 13:20:07 2008, MaxMem= 1009254400 cpu: 61.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 13:20:18 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13386.7431152040 Leave Link 401 at Thu Jul 17 13:20:46 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 281235 words used for storage of precomputed grid. IEnd= 625437 IEndB= 625437 NGot=1009254400 MDV=1008738324 LenX=1008738324 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29921888796 DIIS: error= 3.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29921888796 IErMin= 1 ErrMin= 3.73D-04 ErrMax= 3.73D-04 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.44D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.71D-05 MaxDP=2.93D-03 OVMax= 2.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.71D-05 CP: 1.00D+00 E= -1706.29926329456 Delta-E= -0.000044406597 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29926329456 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01 0.957D+00 Coeff: 0.435D-01 0.957D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=5.87D-04 DE=-4.44D-05 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 9.95D-01 E= -1706.29926137613 Delta-E= 0.000001918430 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29926329456 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 1.39D-06 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: -0.179D-01 0.600D+00 0.418D+00 Coeff-En: 0.000D+00 0.638D+00 0.362D+00 Coeff: -0.803D-02 0.621D+00 0.387D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.82D-04 DE= 1.92D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.21D-06 CP: 1.00D+00 1.03D+00 5.59D-01 E= -1706.29926540962 Delta-E= -0.000004033493 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29926540962 IErMin= 4 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.322D+00 0.254D+00 0.438D+00 Coeff: -0.144D-01 0.322D+00 0.254D+00 0.438D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=1.18D-04 DE=-4.03D-06 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.04D+00 5.80D-01 6.81D-01 E= -1706.29926569671 Delta-E= -0.000000287085 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29926569671 IErMin= 5 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.717D-01 0.756D-01 0.214D+00 0.644D+00 Coeff: -0.495D-02 0.717D-01 0.756D-01 0.214D+00 0.644D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=5.91D-05 DE=-2.87D-07 OVMax= 7.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.04D+00 5.70D-01 7.04D-01 7.14D-01 E= -1706.29926571086 Delta-E= -0.000000014147 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29926571086 IErMin= 6 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-03-0.468D-02 0.872D-02 0.554D-01 0.369D+00 0.572D+00 Coeff: -0.766D-03-0.468D-02 0.872D-02 0.554D-01 0.369D+00 0.572D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=2.05D-05 DE=-1.41D-08 OVMax= 3.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.04D+00 5.78D-01 7.14D-01 8.10D-01 CP: 7.91D-01 E= -1706.29926571125 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29926571125 IErMin= 7 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.123D-01-0.499D-02 0.922D-02 0.143D+00 0.338D+00 Coeff-Com: 0.527D+00 Coeff: 0.171D-03-0.123D-01-0.499D-02 0.922D-02 0.143D+00 0.338D+00 Coeff: 0.527D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=7.00D-06 DE=-3.95D-10 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.04D+00 5.82D-01 7.21D-01 8.24D-01 CP: 8.13D-01 6.76D-01 E= -1706.29926571747 Delta-E= -0.000000006219 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29926571747 IErMin= 8 ErrMin= 6.44D-07 ErrMax= 6.44D-07 EMaxC= 1.00D-01 BMatC= 6.70D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.778D-02-0.442D-02 0.105D-02 0.541D-01 0.160D+00 Coeff-Com: 0.350D+00 0.448D+00 Coeff: 0.204D-03-0.778D-02-0.442D-02 0.105D-02 0.541D-01 0.160D+00 Coeff: 0.350D+00 0.448D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=3.31D-06 DE=-6.22D-09 OVMax= 7.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.04D+00 5.81D-01 7.25D-01 8.24D-01 CP: 8.18D-01 7.67D-01 7.07D-01 E= -1706.29926571515 Delta-E= 0.000000002319 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29926571747 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 6.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-04-0.145D-02-0.106D-02-0.995D-03 0.720D-03 0.128D-01 Coeff-Com: 0.704D-01 0.223D+00 0.696D+00 Coeff: 0.611D-04-0.145D-02-0.106D-02-0.995D-03 0.720D-03 0.128D-01 Coeff: 0.704D-01 0.223D+00 0.696D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=7.04D-07 DE= 2.32D-09 OVMax= 3.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.04D+00 5.82D-01 7.26D-01 8.27D-01 CP: 8.25D-01 7.76D-01 8.01D-01 9.44D-01 E= -1706.29926571266 Delta-E= 0.000000002491 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29926571747 IErMin=10 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 4.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-05 0.282D-03 0.101D-03-0.725D-03-0.639D-02-0.165D-01 Coeff-Com: -0.160D-01 0.627D-01 0.418D+00 0.558D+00 Coeff: 0.635D-05 0.282D-03 0.101D-03-0.725D-03-0.639D-02-0.165D-01 Coeff: -0.160D-01 0.627D-01 0.418D+00 0.558D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=4.20D-07 DE= 2.49D-09 OVMax= 1.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.05D-09 CP: 1.00D+00 1.04D+00 5.82D-01 7.26D-01 8.28D-01 CP: 8.28D-01 7.90D-01 8.15D-01 1.04D+00 7.52D-01 E= -1706.29926571518 Delta-E= -0.000000002516 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.29926571747 IErMin=11 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-05 0.457D-03 0.248D-03-0.319D-03-0.498D-02-0.145D-01 Coeff-Com: -0.228D-01 0.969D-02 0.170D+00 0.330D+00 0.532D+00 Coeff: -0.619D-05 0.457D-03 0.248D-03-0.319D-03-0.498D-02-0.145D-01 Coeff: -0.228D-01 0.969D-02 0.170D+00 0.330D+00 0.532D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=1.41D-07 DE=-2.52D-09 OVMax= 4.56D-07 SCF Done: E(RB+HF-LYP) = -1706.29926572 A.U. after 11 cycles Convg = 0.4335D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864824513687D+02 PE=-1.020921497705D+04 EE= 4.466645512605D+03 Leave Link 502 at Thu Jul 17 13:28:15 2008, MaxMem= 1009254400 cpu: 1747.1 (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= 42538 LenC2= 6799 LenP2D= 27810. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 13:28:51 2008, MaxMem= 1009254400 cpu: 100.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 13:29:01 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 13:31:40 2008, MaxMem= 1009254400 cpu: 590.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.48188587D+00-1.52902410D-03 1.23543494D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000033597 0.002310799 0.001456038 2 7 0.000018488 -0.000006683 0.011513556 3 6 -0.006030125 0.000090655 -0.008357032 4 6 0.006017703 -0.000093515 -0.008337761 5 6 -0.001087727 0.000057064 0.004088847 6 6 0.001125698 0.000028071 0.004161321 7 6 -0.000046850 -0.000038570 -0.004139976 8 1 0.000837015 -0.000055843 -0.000046389 9 1 -0.000834462 -0.000037558 -0.000052314 10 1 0.000391565 -0.000012728 -0.000051780 11 1 -0.000400948 -0.000000466 -0.000067357 12 1 0.000010757 -0.000000198 0.000900273 13 47 -0.000013735 0.000519394 0.001682103 14 47 -0.002272508 -0.001318737 -0.000228082 15 47 0.000778603 -0.000349131 -0.003124515 16 47 -0.000856656 -0.000436083 -0.003053937 17 47 0.002367908 -0.001189170 -0.000216887 18 47 0.000035287 -0.000516838 0.001154287 19 47 0.000505726 0.000499373 0.001556765 20 47 -0.000016370 0.000096879 -0.000436480 21 47 -0.000495772 0.000453287 0.001599321 ------------------------------------------------------------------- Cartesian Forces: Max 0.011513556 RMS 0.002683718 Leave Link 716 at Thu Jul 17 13:31:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007257773 RMS 0.000945893 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 21 22 23 24 Trust test= 1.36D+00 RLast= 6.60D-02 DXMaxT set to 9.12D-01 Eigenvalues --- 0.00040 0.00230 0.00806 0.01288 0.01563 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02125 0.02146 0.02159 0.02297 0.02734 Eigenvalues --- 0.02787 0.03166 0.03965 0.04683 0.05304 Eigenvalues --- 0.05653 0.05973 0.06057 0.06118 0.06262 Eigenvalues --- 0.06600 0.06785 0.07210 0.07596 0.08152 Eigenvalues --- 0.08601 0.08872 0.09391 0.09704 0.11058 Eigenvalues --- 0.12247 0.14830 0.16000 0.16000 0.16000 Eigenvalues --- 0.16181 0.16628 0.22000 0.22128 0.24999 Eigenvalues --- 0.27420 0.35038 0.35083 0.35201 0.35251 Eigenvalues --- 0.36323 0.40783 0.42704 0.44570 0.46847 Eigenvalues --- 0.53609 1.477331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.03930592D-04. Quartic linear search produced a step of 0.95322. Iteration 1 RMS(Cart)= 0.03175722 RMS(Int)= 0.00323460 Iteration 2 RMS(Cart)= 0.00322765 RMS(Int)= 0.00049776 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00049763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50661 -0.00039 -0.00419 -0.00627 -0.01045 4.49616 R2 5.64900 -0.00046 0.00176 0.04274 0.04454 5.69355 R3 5.43221 0.00107 -0.01868 -0.06033 -0.07902 5.35319 R4 5.43632 0.00104 -0.01893 -0.05937 -0.07833 5.35799 R5 5.64229 -0.00045 0.00199 0.04043 0.04248 5.68477 R6 2.58896 -0.00726 -0.00108 0.00133 0.00025 2.58920 R7 2.58886 -0.00721 -0.00107 0.00132 0.00025 2.58911 R8 2.64766 0.00244 0.00041 -0.00038 0.00002 2.64768 R9 2.05003 0.00073 0.00026 -0.00006 0.00020 2.05023 R10 2.64757 0.00247 0.00041 -0.00039 0.00002 2.64759 R11 2.05004 0.00073 0.00026 -0.00006 0.00021 2.05025 R12 2.66350 -0.00170 -0.00021 0.00014 -0.00007 2.66344 R13 2.05063 0.00032 0.00006 -0.00004 0.00002 2.05064 R14 2.66364 -0.00175 -0.00022 0.00015 -0.00007 2.66358 R15 2.05062 0.00032 0.00006 -0.00004 0.00002 2.05064 R16 2.05039 0.00090 0.00024 -0.00011 0.00013 2.05052 R17 5.65008 -0.00011 -0.01500 -0.01288 -0.02819 5.62189 R18 5.74780 -0.00110 -0.01108 0.03635 0.02573 5.77353 R19 5.74651 -0.00109 -0.01103 0.03638 0.02581 5.77232 R20 5.64693 -0.00009 -0.01499 -0.01420 -0.02950 5.61743 R21 5.36729 0.00080 0.03202 -0.11838 -0.08690 5.28039 R22 6.34399 0.00105 0.00743 0.23013 0.23630 6.58029 R23 5.50160 -0.00025 0.00667 -0.10079 -0.09435 5.40726 R24 6.34647 0.00105 0.00756 0.23145 0.23774 6.58421 R25 5.31760 0.00005 -0.00024 -0.02330 -0.02442 5.29318 R26 5.34355 0.00118 0.00207 0.00304 0.00558 5.34913 R27 5.33933 0.00032 0.00143 0.01233 0.01391 5.35324 R28 5.32937 -0.00102 0.00456 0.00671 0.01241 5.34178 R29 5.44327 -0.00018 -0.00333 0.01561 0.01209 5.45537 R30 5.41168 -0.00060 0.00974 0.04375 0.05386 5.46554 R31 5.30044 -0.00037 0.00945 -0.00320 0.00707 5.30752 R32 5.31631 0.00008 -0.00026 -0.02378 -0.02493 5.29138 R33 5.41469 -0.00062 0.00980 0.04507 0.05524 5.46994 R34 5.29768 -0.00032 0.00927 -0.00412 0.00594 5.30363 R35 5.33087 -0.00102 0.00442 0.00731 0.01289 5.34376 R36 5.33756 0.00033 0.00149 0.01174 0.01337 5.35093 A1 2.37156 -0.00013 0.00009 -0.00614 -0.00586 2.36570 A2 2.40137 0.00013 -0.00261 0.00319 0.00039 2.40176 A3 2.40486 0.00013 -0.00272 0.00451 0.00163 2.40649 A4 2.37524 -0.00013 -0.00002 -0.00475 -0.00459 2.37065 A5 1.50503 0.00000 0.00263 0.00041 0.00280 1.50783 A6 1.50452 0.00001 0.00264 0.00011 0.00250 1.50702 A7 2.11472 -0.00170 -0.00063 0.00067 0.00005 2.11477 A8 2.11391 -0.00172 -0.00063 0.00031 -0.00033 2.11359 A9 2.05452 0.00342 0.00128 -0.00097 0.00030 2.05482 A10 2.14223 -0.00075 -0.00055 0.00029 -0.00026 2.14197 A11 2.02265 0.00080 0.00064 -0.00068 -0.00004 2.02261 A12 2.11831 -0.00005 -0.00009 0.00039 0.00030 2.11861 A13 2.14223 -0.00075 -0.00055 0.00030 -0.00025 2.14198 A14 2.02262 0.00080 0.00063 -0.00072 -0.00008 2.02253 A15 2.11834 -0.00005 -0.00008 0.00042 0.00034 2.11868 A16 2.07917 -0.00109 -0.00036 0.00032 -0.00004 2.07913 A17 2.09065 0.00031 -0.00017 -0.00033 -0.00050 2.09015 A18 2.11336 0.00078 0.00052 0.00002 0.00054 2.11390 A19 2.07920 -0.00110 -0.00036 0.00031 -0.00004 2.07915 A20 2.09082 0.00030 -0.00018 -0.00032 -0.00050 2.09032 A21 2.11317 0.00080 0.00053 0.00001 0.00054 2.11371 A22 2.06903 0.00027 0.00054 -0.00024 0.00029 2.06933 A23 2.10720 -0.00015 -0.00028 0.00013 -0.00015 2.10705 A24 2.10695 -0.00012 -0.00026 0.00012 -0.00014 2.10681 A25 1.45477 0.00028 0.00386 -0.00568 -0.00197 1.45280 A26 1.98452 0.00005 0.00286 0.00919 0.01171 1.99624 A27 1.89258 -0.00004 0.00438 -0.02061 -0.01652 1.87606 A28 1.45282 0.00029 0.00395 -0.00628 -0.00249 1.45034 A29 1.88311 0.00005 0.00326 -0.03023 -0.02702 1.85609 A30 1.96716 0.00023 0.00357 0.00647 0.01001 1.97717 A31 1.96741 0.00023 0.00357 0.00654 0.01007 1.97748 A32 1.88348 0.00004 0.00326 -0.03013 -0.02691 1.85658 A33 1.98526 0.00005 0.00286 0.00948 0.01203 1.99729 A34 1.89163 -0.00003 0.00441 -0.02102 -0.01690 1.87473 A35 1.54544 0.00012 0.00042 -0.00500 -0.00385 1.54159 A36 2.95353 0.00016 0.00457 0.02672 0.03121 2.98473 A37 1.54297 0.00012 0.00050 -0.00579 -0.00456 1.53841 A38 1.55880 -0.00011 0.00104 0.00545 0.00652 1.56532 A39 2.73206 -0.00024 0.00569 -0.05776 -0.05239 2.67967 A40 1.55965 -0.00011 0.00096 0.00560 0.00658 1.56623 A41 1.65032 -0.00009 -0.00489 -0.00257 -0.00724 1.64308 A42 2.12192 -0.00026 0.00001 0.00549 0.00496 2.12688 A43 2.04431 0.00019 -0.00253 -0.02690 -0.03019 2.01413 A44 1.57879 -0.00012 -0.00046 0.00071 0.00019 1.57898 A45 2.14694 -0.00029 0.00247 -0.00896 -0.00623 2.14071 A46 2.29684 0.00025 0.00178 0.04560 0.04677 2.34361 A47 1.79867 0.00022 0.00281 0.03529 0.03884 1.83751 A48 1.67281 -0.00018 -0.00174 0.00754 0.00586 1.67867 A49 2.09008 0.00007 -0.00060 -0.00343 -0.00435 2.08573 A50 2.12218 -0.00051 0.00240 0.00811 0.00929 2.13147 A51 1.56254 0.00013 0.00046 -0.00081 -0.00030 1.56225 A52 2.06997 0.00044 0.00517 -0.03616 -0.03115 2.03882 A53 2.28999 0.00030 0.00164 0.04613 0.04737 2.33735 A54 1.74262 0.00074 0.00388 0.01296 0.01789 1.76051 A55 1.67228 -0.00018 -0.00170 0.00735 0.00571 1.67799 A56 2.08782 0.00009 -0.00053 -0.00415 -0.00500 2.08282 A57 2.12097 -0.00051 0.00248 0.00776 0.00902 2.12999 A58 1.56029 0.00013 0.00056 -0.00164 -0.00102 1.55927 A59 2.29006 0.00029 0.00164 0.04583 0.04705 2.33710 A60 2.06926 0.00044 0.00516 -0.03651 -0.03149 2.03777 A61 1.74499 0.00073 0.00379 0.01354 0.01839 1.76338 A62 1.65221 -0.00009 -0.00494 -0.00188 -0.00660 1.64561 A63 2.04521 0.00019 -0.00263 -0.02671 -0.03011 2.01510 A64 2.12471 -0.00026 -0.00009 0.00645 0.00582 2.13053 A65 1.58156 -0.00014 -0.00055 0.00174 0.00113 1.58269 A66 2.29791 0.00024 0.00174 0.04603 0.04718 2.34509 A67 2.14788 -0.00030 0.00246 -0.00851 -0.00578 2.14210 A68 1.79710 0.00021 0.00291 0.03475 0.03838 1.83548 D1 -2.36031 -0.00014 0.00189 0.00872 0.01018 -2.35013 D2 0.79004 -0.00018 -0.00029 0.00744 0.00673 0.79677 D3 2.37337 -0.00007 0.00175 0.01877 0.02081 2.39418 D4 -0.75946 -0.00011 -0.00043 0.01750 0.01736 -0.74210 D5 0.69531 0.00012 0.00195 -0.02156 -0.01990 0.67542 D6 -2.43752 0.00007 -0.00023 -0.02283 -0.02335 -2.46087 D7 -0.86182 0.00018 0.00206 -0.01442 -0.01193 -0.87375 D8 2.28853 0.00014 -0.00012 -0.01569 -0.01538 2.27315 D9 3.11235 -0.00008 0.00153 -0.01083 -0.00915 3.10320 D10 2.11164 -0.00001 0.00124 0.01793 0.01932 2.13096 D11 -1.94102 0.00028 0.00284 0.04987 0.05234 -1.88867 D12 0.02860 -0.00026 0.00165 0.00922 0.01089 0.03949 D13 -0.97211 -0.00019 0.00136 0.03798 0.03937 -0.93274 D14 1.25842 0.00010 0.00296 0.06992 0.07238 1.33080 D15 3.10539 -0.00008 0.00183 -0.01422 -0.01245 3.09295 D16 -2.20776 0.00018 0.00907 -0.04650 -0.03727 -2.24503 D17 1.88252 -0.00053 0.00069 -0.07302 -0.07265 1.80987 D18 0.02881 -0.00025 0.00160 0.00911 0.01064 0.03945 D19 0.99883 0.00001 0.00884 -0.02316 -0.01418 0.98466 D20 -1.19407 -0.00070 0.00046 -0.04968 -0.04956 -1.24363 D21 -3.10983 0.00008 -0.00167 0.01259 0.01100 -3.09883 D22 2.20321 -0.00018 -0.00889 0.04490 0.03586 2.23906 D23 -1.88720 0.00053 -0.00053 0.07105 0.07086 -1.81634 D24 -0.02817 0.00025 -0.00161 -0.00887 -0.01041 -0.03858 D25 -0.99832 -0.00001 -0.00883 0.02344 0.01445 -0.98387 D26 1.19445 0.00069 -0.00047 0.04959 0.04946 1.24391 D27 -3.10764 0.00008 -0.00168 0.01267 0.01085 -3.09679 D28 1.94518 -0.00027 -0.00295 -0.04812 -0.05067 1.89451 D29 -2.10584 0.00001 -0.00142 -0.01572 -0.01729 -2.12313 D30 -0.02927 0.00026 -0.00164 -0.00949 -0.01116 -0.04042 D31 -1.25963 -0.00009 -0.00291 -0.07028 -0.07267 -1.33230 D32 0.97254 0.00018 -0.00137 -0.03787 -0.03930 0.93324 D33 -3.13265 -0.00004 -0.00218 -0.00113 -0.00331 -3.13597 D34 0.00948 -0.00004 -0.00222 -0.00111 -0.00334 0.00614 D35 0.00047 -0.00002 -0.00008 0.00010 0.00002 0.00049 D36 -3.14059 -0.00002 -0.00012 0.00012 0.00000 -3.14059 D37 3.13258 0.00004 0.00218 0.00113 0.00331 3.13589 D38 -0.00975 0.00004 0.00228 0.00114 0.00341 -0.00634 D39 -0.00055 0.00002 0.00008 -0.00011 -0.00003 -0.00057 D40 3.14031 0.00002 0.00018 -0.00010 0.00008 3.14039 D41 -0.00017 0.00001 -0.00001 -0.00010 -0.00011 -0.00028 D42 -3.14143 0.00001 0.00002 0.00004 0.00006 -3.14137 D43 3.14085 0.00001 0.00004 -0.00012 -0.00008 3.14077 D44 -0.00041 0.00001 0.00007 0.00002 0.00009 -0.00032 D45 0.00033 -0.00001 0.00000 0.00012 0.00012 0.00045 D46 3.14137 -0.00001 0.00000 -0.00005 -0.00006 3.14131 D47 -3.14049 -0.00001 -0.00010 0.00011 0.00001 -3.14048 D48 0.00055 -0.00001 -0.00010 -0.00007 -0.00017 0.00038 D49 -0.00006 0.00000 0.00010 0.00010 0.00019 0.00014 D50 3.14156 0.00000 0.00005 0.00011 0.00016 -3.14147 D51 3.14120 0.00001 0.00007 -0.00005 0.00002 3.14122 D52 -0.00037 0.00000 0.00002 -0.00004 -0.00001 -0.00039 D53 -0.00001 0.00000 -0.00009 -0.00011 -0.00020 -0.00021 D54 3.14155 0.00000 -0.00005 -0.00012 -0.00017 3.14139 D55 -3.14105 -0.00001 -0.00009 0.00007 -0.00002 -3.14107 D56 0.00052 -0.00001 -0.00005 0.00006 0.00001 0.00053 D57 -0.02718 0.00024 -0.00152 -0.00831 -0.00966 -0.03684 D58 0.86120 0.00030 0.00009 0.00233 0.00270 0.86390 D59 -0.82706 0.00016 -0.00359 0.01448 0.01077 -0.81628 D60 -0.02892 0.00025 -0.00168 -0.00945 -0.01121 -0.04013 D61 0.78875 0.00005 0.00015 -0.02328 -0.02363 0.76512 D62 -0.90381 0.00006 -0.00387 -0.01802 -0.02215 -0.92597 D63 0.02830 -0.00026 0.00169 0.00921 0.01097 0.03927 D64 0.90437 -0.00007 0.00382 0.01811 0.02219 0.92656 D65 -0.78944 -0.00005 -0.00011 0.02313 0.02353 -0.76591 D66 0.02779 -0.00023 0.00151 0.00855 0.00988 0.03768 D67 -0.85799 -0.00031 -0.00015 -0.00116 -0.00158 -0.85957 D68 0.82722 -0.00017 0.00363 -0.01433 -0.01057 0.81666 D69 -0.00110 0.00000 0.00006 -0.00023 -0.00016 -0.00126 D70 -0.95721 0.00015 0.00008 -0.01796 -0.01727 -0.97448 D71 0.93622 -0.00007 -0.00152 0.00565 0.00387 0.94009 D72 -0.01989 0.00007 -0.00151 -0.01208 -0.01324 -0.03312 D73 0.00113 0.00000 -0.00006 0.00024 0.00017 0.00130 D74 0.84279 -0.00030 0.00034 -0.03228 -0.03429 0.80851 D75 -0.83905 0.00030 -0.00057 0.03350 0.03531 -0.80375 D76 0.00261 0.00000 -0.00016 0.00098 0.00085 0.00346 D77 0.00111 0.00000 -0.00006 0.00024 0.00017 0.00128 D78 -0.83833 0.00038 0.00061 0.03161 0.03439 -0.80394 D79 0.84207 -0.00038 -0.00083 -0.03061 -0.03359 0.80848 D80 0.00264 0.00000 -0.00016 0.00077 0.00063 0.00327 D81 -0.00110 0.00000 0.00006 -0.00023 -0.00016 -0.00126 D82 -0.94094 0.00009 0.00173 -0.00692 -0.00491 -0.94585 D83 0.95262 -0.00014 0.00007 0.01673 0.01623 0.96884 D84 0.01278 -0.00005 0.00174 0.01004 0.01148 0.02425 Item Value Threshold Converged? Maximum Force 0.007258 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.221609 0.001800 NO RMS Displacement 0.034657 0.001200 NO Predicted change in Energy=-1.836503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 13:32:02 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.007917 -0.069641 -0.167787 2 7 0 0.003890 -0.036370 2.211242 3 6 0 1.174857 -0.048689 2.922571 4 6 0 -1.170374 -0.010450 2.916655 5 6 0 1.210470 -0.036456 4.323156 6 6 0 -1.212612 0.002954 4.316998 7 6 0 -0.002748 -0.010052 5.040022 8 1 0 2.086254 -0.068218 2.334305 9 1 0 -2.078918 -0.000107 2.323743 10 1 0 2.165800 -0.046897 4.837738 11 1 0 -2.170262 0.023765 4.826927 12 1 0 -0.005456 0.000038 6.125060 13 47 0 -0.001469 0.052024 -4.550464 14 47 0 -1.442647 1.429065 -2.342018 15 47 0 -1.413650 -1.370116 -2.244467 16 47 0 1.472685 -1.315756 -2.251225 17 47 0 1.387503 1.481455 -2.345034 18 47 0 0.048487 -2.733436 -4.334576 19 47 0 3.389658 0.072115 -3.759800 20 47 0 -0.055275 2.903872 -4.323172 21 47 0 -3.390423 -0.059839 -3.749084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379264 0.000000 3 C 3.303407 1.370147 0.000000 4 C 3.302371 1.370100 2.345549 0.000000 5 C 4.649280 2.432287 1.401092 2.765382 0.000000 6 C 4.648468 2.432207 2.765339 1.401044 2.423410 7 C 5.208161 2.828911 2.423189 2.423229 1.409430 8 H 3.252683 2.086241 1.084935 3.308791 2.173370 9 H 3.250760 2.086159 3.308777 1.084944 3.849551 10 H 5.450894 3.401830 2.156348 3.849928 1.085154 11 H 5.449804 3.401818 3.849888 2.156406 3.418590 12 H 6.293247 3.913999 3.413422 3.413357 2.174089 13 Ag 4.384376 6.762286 7.565721 7.558314 8.956437 14 Ag 3.012895 4.997213 6.062258 5.458935 7.321975 15 Ag 2.832788 4.862267 5.928307 5.342758 7.197106 16 Ag 2.835324 4.869065 5.335009 5.949501 6.702824 17 Ag 3.008250 4.997782 5.489465 6.037706 6.841064 18 Ag 4.945663 7.079822 7.819383 7.840958 9.142222 19 Ag 4.935465 6.865022 7.040881 8.085527 8.372265 20 Ag 5.110088 7.165688 7.920330 7.883642 9.219904 21 Ag 4.937054 6.859110 8.084113 7.025890 9.291384 6 7 8 9 10 6 C 0.000000 7 C 1.409505 0.000000 8 H 3.849500 3.418804 0.000000 9 H 2.173375 3.418881 4.165742 0.000000 10 H 3.418672 2.178274 2.504787 4.933557 0.000000 11 H 1.085152 2.178226 4.933514 2.504964 4.336651 12 H 2.174011 1.085088 4.330097 4.330041 2.524629 13 Ag 8.949925 9.590688 7.195352 7.181451 9.635620 14 Ag 6.813897 7.657603 6.046734 4.921046 8.169960 15 Ag 6.706606 7.543488 5.908420 4.815397 8.044936 16 Ag 7.217435 7.552751 4.791649 5.939289 7.234902 17 Ag 7.302687 7.661361 4.978549 6.000716 7.384702 18 Ag 9.161219 9.762302 7.465243 7.505342 9.789374 19 Ag 9.296253 9.431438 6.233511 8.180466 8.685024 20 Ag 9.187344 9.806279 7.598780 7.530585 9.877372 21 Ag 8.355146 9.419512 8.185456 6.213118 10.227672 11 12 13 14 15 11 H 0.000000 12 H 2.524301 0.000000 13 Ag 9.624964 10.675652 0.000000 14 Ag 7.341530 8.706264 2.974975 0.000000 15 Ag 7.247067 8.597053 3.055218 2.801030 0.000000 16 Ag 8.072522 8.606879 3.054579 4.005177 2.886855 17 Ag 8.137542 8.710765 2.972615 2.830637 3.998504 18 Ag 9.821311 10.811049 2.794260 4.849761 2.892238 19 Ag 10.229708 10.451911 3.482139 5.215610 5.239087 20 Ag 9.823060 10.844367 2.861397 2.832813 4.942992 21 Ag 8.662779 10.438405 3.484212 2.826747 2.808616 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.800079 0.000000 18 Ag 2.894565 4.849387 0.000000 19 Ag 2.806558 2.827794 4.400558 0.000000 20 Ag 4.942963 2.831591 5.638275 4.494863 0.000000 21 Ag 5.241252 5.213015 4.395114 6.781373 4.498486 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.295480 -0.008189 -0.035166 2 7 0 -4.672457 -0.006861 0.069131 3 6 0 -5.383277 -1.178170 0.060486 4 6 0 -5.377344 1.166229 0.133693 5 6 0 -6.782857 -1.215258 0.113968 6 6 0 -6.776682 1.206966 0.189505 7 6 0 -7.499195 -0.003235 0.179939 8 1 0 -4.795421 -2.088628 0.009750 9 1 0 -4.784822 2.075065 0.139962 10 1 0 -7.297064 -2.170801 0.104562 11 1 0 -7.286221 2.163725 0.239879 12 1 0 -8.583449 -0.001683 0.222438 13 47 0 2.088871 0.003429 -0.044196 14 47 0 -0.078178 1.421783 1.419581 15 47 0 -0.259221 1.434613 -1.375562 16 47 0 -0.249464 -1.452205 -1.364713 17 47 0 -0.072246 -1.408831 1.429416 18 47 0 1.789962 -0.005013 -2.822410 19 47 0 1.300779 -3.388348 -0.051372 20 47 0 1.946777 0.014317 2.813650 21 47 0 1.282889 3.392936 -0.081270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0848789 0.0657855 0.0590079 Leave Link 202 at Thu Jul 17 13:32:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3245.4465142211 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 Thu Jul 17 13:32:24 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= 42538 LenC2= 6803 LenP2D= 27774. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 271862 NUsed= 281222 NTot= 281254 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 13:32:49 2008, MaxMem= 1009254400 cpu: 54.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 13:33:00 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13394.4717671630 Leave Link 401 at Thu Jul 17 13:33:28 2008, MaxMem= 1009254400 cpu: 68.6 (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. Integral symmetry usage will be decided dynamically. 281221 words used for storage of precomputed grid. IEnd= 625423 IEndB= 625423 NGot=1009254400 MDV=1008738338 LenX=1008738338 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29768292193 DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29768292193 IErMin= 1 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 6.97D-04 BMatP= 6.97D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-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=5.42D-04 MaxDP=1.24D-02 OVMax= 3.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.71D-04 CP: 1.00D+00 E= -1706.29850549309 Delta-E= -0.000822571159 Rises=F Damp=T DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29850549309 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 6.97D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.103D+01 0.203D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.102D+01 0.202D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=8.76D-03 DE=-8.23D-04 OVMax= 5.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 2.11D+00 E= -1706.29942042129 Delta-E= -0.000914928199 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29942042129 IErMin= 3 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.567D+00 0.109D+01 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.565D+00 0.109D+01 0.480D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=2.19D-03 DE=-9.15D-04 OVMax= 5.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.21D-05 CP: 1.00D+00 2.14D+00 7.06D-01 E= -1706.29945293306 Delta-E= -0.000032511773 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29945293306 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.197D+00 0.370D+00 0.330D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.197D+00 0.370D+00 0.330D+00 0.497D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=6.90D-04 DE=-3.25D-05 OVMax= 2.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 2.16D+00 7.45D-01 7.25D-01 E= -1706.29946075601 Delta-E= -0.000007822945 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29946075601 IErMin= 5 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 5.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.737D-01 0.157D+00 0.319D+00 0.492D+00 Coeff: -0.415D-01 0.737D-01 0.157D+00 0.319D+00 0.492D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=3.75D-04 DE=-7.82D-06 OVMax= 4.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 2.16D+00 7.85D-01 7.83D-01 8.48D-01 E= -1706.29946182439 Delta-E= -0.000001068378 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29946182439 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 6.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-01-0.793D-01 0.247D-01 0.907D-01 0.292D+00 0.632D+00 Coeff: 0.406D-01-0.793D-01 0.247D-01 0.907D-01 0.292D+00 0.632D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.38D-04 DE=-1.07D-06 OVMax= 5.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 2.16D+00 8.10D-01 8.18D-01 9.17D-01 CP: 9.44D-01 E= -1706.29946201216 Delta-E= -0.000000187773 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29946201216 IErMin= 7 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-01-0.458D-01 0.174D-02 0.183D-01 0.915D-01 0.299D+00 Coeff-Com: 0.612D+00 Coeff: 0.238D-01-0.458D-01 0.174D-02 0.183D-01 0.915D-01 0.299D+00 Coeff: 0.612D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.78D-05 DE=-1.88D-07 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 2.16D+00 8.17D-01 8.21D-01 9.40D-01 CP: 9.64D-01 9.99D-01 E= -1706.29946202767 Delta-E= -0.000000015511 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29946202767 IErMin= 8 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 7.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-02-0.105D-01-0.206D-02-0.494D-02-0.826D-02 0.454D-01 Coeff-Com: 0.375D+00 0.600D+00 Coeff: 0.555D-02-0.105D-01-0.206D-02-0.494D-02-0.826D-02 0.454D-01 Coeff: 0.375D+00 0.600D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=1.47D-05 DE=-1.55D-08 OVMax= 6.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 2.16D+00 8.19D-01 8.27D-01 9.42D-01 CP: 9.98D-01 1.04D+00 8.25D-01 E= -1706.29946203059 Delta-E= -0.000000002915 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29946203059 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-03 0.144D-02-0.506D-03-0.389D-02-0.180D-01-0.220D-01 Coeff-Com: 0.996D-01 0.330D+00 0.614D+00 Coeff: -0.702D-03 0.144D-02-0.506D-03-0.389D-02-0.180D-01-0.220D-01 Coeff: 0.996D-01 0.330D+00 0.614D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=7.46D-06 DE=-2.91D-09 OVMax= 2.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.71D-08 CP: 1.00D+00 2.16D+00 8.19D-01 8.27D-01 9.48D-01 CP: 1.00D+00 1.08D+00 8.84D-01 7.65D-01 E= -1706.29946203284 Delta-E= -0.000000002255 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29946203284 IErMin=10 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.197D-02-0.301D-03-0.245D-02-0.118D-01-0.192D-01 Coeff-Com: 0.248D-01 0.145D+00 0.373D+00 0.490D+00 Coeff: -0.100D-02 0.197D-02-0.301D-03-0.245D-02-0.118D-01-0.192D-01 Coeff: 0.248D-01 0.145D+00 0.373D+00 0.490D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=3.47D-06 DE=-2.25D-09 OVMax= 6.64D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 2.16D+00 8.20D-01 8.27D-01 9.47D-01 CP: 1.01D+00 1.09D+00 8.91D-01 7.85D-01 5.96D-01 E= -1706.29946203121 Delta-E= 0.000000001629 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29946203284 IErMin=11 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-03 0.112D-02-0.124D-03-0.104D-02-0.528D-02-0.979D-02 Coeff-Com: 0.259D-03 0.467D-01 0.156D+00 0.313D+00 0.500D+00 Coeff: -0.573D-03 0.112D-02-0.124D-03-0.104D-02-0.528D-02-0.979D-02 Coeff: 0.259D-03 0.467D-01 0.156D+00 0.313D+00 0.500D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=9.62D-07 DE= 1.63D-09 OVMax= 1.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 2.16D+00 8.20D-01 8.27D-01 9.47D-01 CP: 1.01D+00 1.09D+00 8.96D-01 7.82D-01 6.84D-01 CP: 6.22D-01 E= -1706.29946202944 Delta-E= 0.000000001774 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29946203284 IErMin=12 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 4.31D-13 BMatP= 5.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.296D-03 0.109D-04-0.144D-03-0.101D-02-0.225D-02 Coeff-Com: -0.214D-02 0.557D-02 0.276D-01 0.949D-01 0.257D+00 0.620D+00 Coeff: -0.153D-03 0.296D-03 0.109D-04-0.144D-03-0.101D-02-0.225D-02 Coeff: -0.214D-02 0.557D-02 0.276D-01 0.949D-01 0.257D+00 0.620D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=4.34D-07 DE= 1.77D-09 OVMax= 5.85D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.33D-09 CP: 1.00D+00 2.16D+00 8.20D-01 8.27D-01 9.47D-01 CP: 1.01D+00 1.09D+00 8.95D-01 7.90D-01 6.78D-01 CP: 6.97D-01 8.22D-01 E= -1706.29946202785 Delta-E= 0.000000001591 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1706.29946203284 IErMin=13 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 4.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.342D-04 0.162D-04 0.369D-04 0.669D-04-0.886D-04 Coeff-Com: -0.127D-02-0.228D-02-0.277D-02 0.135D-01 0.833D-01 0.402D+00 Coeff-Com: 0.507D+00 Coeff: -0.181D-04 0.342D-04 0.162D-04 0.369D-04 0.669D-04-0.886D-04 Coeff: -0.127D-02-0.228D-02-0.277D-02 0.135D-01 0.833D-01 0.402D+00 Coeff: 0.507D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=1.50D-07 DE= 1.59D-09 OVMax= 3.36D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 2.35D-09 CP: 1.00D+00 2.16D+00 8.20D-01 8.27D-01 9.47D-01 CP: 1.01D+00 1.09D+00 8.97D-01 7.88D-01 6.93D-01 CP: 7.00D-01 8.70D-01 5.52D-01 E= -1706.29946203006 Delta-E= -0.000000002209 Rises=F Damp=F DIIS: error= 8.02D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -1706.29946203284 IErMin=14 ErrMin= 8.02D-09 ErrMax= 8.02D-09 EMaxC= 1.00D-01 BMatC= 9.52D-15 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.261D-04 0.636D-05 0.383D-04 0.175D-03 0.279D-03 Coeff-Com: -0.324D-03-0.234D-02-0.611D-02-0.706D-02 0.117D-01 0.118D+00 Coeff-Com: 0.269D+00 0.616D+00 Coeff: 0.131D-04-0.261D-04 0.636D-05 0.383D-04 0.175D-03 0.279D-03 Coeff: -0.324D-03-0.234D-02-0.611D-02-0.706D-02 0.117D-01 0.118D+00 Coeff: 0.269D+00 0.616D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.11D-09 MaxDP=2.87D-08 DE=-2.21D-09 OVMax= 1.15D-07 SCF Done: E(RB+HF-LYP) = -1706.29946203 A.U. after 14 cycles Convg = 0.1107D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864811930706D+02 PE=-1.020054998658D+04 EE= 4.462322817261D+03 Leave Link 502 at Thu Jul 17 13:42:49 2008, MaxMem= 1009254400 cpu: 2193.0 (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= 42538 LenC2= 6803 LenP2D= 27774. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 13:43:25 2008, MaxMem= 1009254400 cpu: 100.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 13:43:35 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 13:46:14 2008, MaxMem= 1009254400 cpu: 589.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.43259507D+00-2.48616115D-03 1.98227437D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000045328 0.003825524 0.003178156 2 7 0.000006286 0.000209985 0.011811002 3 6 -0.006120901 0.000028755 -0.008402327 4 6 0.006123064 -0.000181121 -0.008376217 5 6 -0.001037713 0.000080954 0.003972094 6 6 0.001070650 0.000053168 0.004046292 7 6 -0.000045313 -0.000071072 -0.003975352 8 1 0.000768371 -0.000052912 0.000001636 9 1 -0.000767272 -0.000033163 -0.000004083 10 1 0.000356054 -0.000013969 0.000002318 11 1 -0.000365939 -0.000002575 -0.000013625 12 1 0.000010029 0.000001580 0.000860486 13 47 -0.000006387 0.000234332 0.001074306 14 47 -0.003008429 -0.001227934 -0.000121599 15 47 0.000152812 -0.001403442 -0.005065518 16 47 -0.000235061 -0.001476025 -0.004971420 17 47 0.003104898 -0.001043351 -0.000095303 18 47 0.000044732 -0.000686834 0.002042501 19 47 0.000222783 0.000618757 0.002114864 20 47 -0.000028009 0.000554937 -0.000250111 21 47 -0.000199325 0.000584405 0.002171899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811002 RMS 0.002885520 Leave Link 716 at Thu Jul 17 13:46:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007350384 RMS 0.001009012 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 23 24 25 Trust test= 1.07D+00 RLast= 4.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00229 0.00686 0.01084 0.01296 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02128 0.02159 0.02161 0.02298 0.02752 Eigenvalues --- 0.02787 0.03133 0.03815 0.04699 0.05221 Eigenvalues --- 0.05670 0.05958 0.06022 0.06147 0.06295 Eigenvalues --- 0.06591 0.06842 0.07164 0.07621 0.08226 Eigenvalues --- 0.08626 0.08819 0.09405 0.09797 0.10997 Eigenvalues --- 0.12241 0.15785 0.16000 0.16000 0.16000 Eigenvalues --- 0.16388 0.17063 0.22000 0.22123 0.25000 Eigenvalues --- 0.26696 0.35038 0.35081 0.35201 0.35246 Eigenvalues --- 0.36318 0.40784 0.42668 0.44570 0.46723 Eigenvalues --- 0.53610 1.115431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81196634D-04. Quartic linear search produced a step of 0.05813. Iteration 1 RMS(Cart)= 0.01362313 RMS(Int)= 0.00012577 Iteration 2 RMS(Cart)= 0.00008321 RMS(Int)= 0.00007124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49616 -0.00008 -0.00061 -0.01211 -0.01271 4.48344 R2 5.69355 -0.00048 0.00259 0.00134 0.00392 5.69747 R3 5.35319 0.00233 -0.00459 -0.01857 -0.02314 5.33005 R4 5.35799 0.00229 -0.00455 -0.01954 -0.02407 5.33392 R5 5.68477 -0.00047 0.00247 0.00173 0.00419 5.68896 R6 2.58920 -0.00735 0.00001 -0.00718 -0.00716 2.58204 R7 2.58911 -0.00731 0.00001 -0.00713 -0.00711 2.58200 R8 2.64768 0.00244 0.00000 0.00280 0.00280 2.65048 R9 2.05023 0.00065 0.00001 0.00099 0.00100 2.05123 R10 2.64759 0.00247 0.00000 0.00283 0.00283 2.65042 R11 2.05025 0.00064 0.00001 0.00098 0.00099 2.05124 R12 2.66344 -0.00169 0.00000 -0.00129 -0.00129 2.66214 R13 2.05064 0.00031 0.00000 0.00028 0.00028 2.05093 R14 2.66358 -0.00175 0.00000 -0.00134 -0.00134 2.66223 R15 2.05064 0.00032 0.00000 0.00028 0.00028 2.05092 R16 2.05052 0.00086 0.00001 0.00121 0.00122 2.05174 R17 5.62189 0.00026 -0.00164 -0.03045 -0.03212 5.58977 R18 5.77353 -0.00129 0.00150 -0.02488 -0.02341 5.75012 R19 5.77232 -0.00129 0.00150 -0.02445 -0.02298 5.74934 R20 5.61743 0.00029 -0.00172 -0.03038 -0.03213 5.58530 R21 5.28039 0.00123 -0.00505 0.08120 0.07609 5.35648 R22 6.58029 0.00117 0.01374 0.04517 0.05872 6.63901 R23 5.40726 0.00012 -0.00548 0.02538 0.01986 5.42712 R24 6.58421 0.00118 0.01382 0.04542 0.05904 6.64325 R25 5.29318 0.00037 -0.00142 -0.00347 -0.00500 5.28818 R26 5.34913 0.00144 0.00032 0.01549 0.01585 5.36498 R27 5.35324 0.00031 0.00081 0.00483 0.00568 5.35892 R28 5.34178 -0.00135 0.00072 0.00334 0.00423 5.34600 R29 5.45537 0.00009 0.00070 -0.01283 -0.01212 5.44324 R30 5.46554 -0.00104 0.00313 0.01517 0.01837 5.48391 R31 5.30752 -0.00064 0.00041 0.01474 0.01530 5.32281 R32 5.29138 0.00040 -0.00145 -0.00337 -0.00493 5.28646 R33 5.46994 -0.00106 0.00321 0.01538 0.01866 5.48859 R34 5.30363 -0.00057 0.00035 0.01486 0.01534 5.31896 R35 5.34376 -0.00135 0.00075 0.00302 0.00393 5.34769 R36 5.35093 0.00032 0.00078 0.00507 0.00590 5.35683 A1 2.36570 -0.00014 -0.00034 0.00205 0.00172 2.36743 A2 2.40176 0.00025 0.00002 -0.00392 -0.00391 2.39785 A3 2.40649 0.00025 0.00009 -0.00417 -0.00408 2.40241 A4 2.37065 -0.00014 -0.00027 0.00188 0.00163 2.37228 A5 1.50783 -0.00010 0.00016 0.00254 0.00268 1.51050 A6 1.50702 -0.00009 0.00015 0.00251 0.00263 1.50965 A7 2.11477 -0.00168 0.00000 -0.00363 -0.00363 2.11114 A8 2.11359 -0.00169 -0.00002 -0.00365 -0.00368 2.10991 A9 2.05482 0.00336 0.00002 0.00730 0.00732 2.06214 A10 2.14197 -0.00070 -0.00002 -0.00295 -0.00296 2.13901 A11 2.02261 0.00078 0.00000 0.00370 0.00369 2.02630 A12 2.11861 -0.00008 0.00002 -0.00075 -0.00073 2.11788 A13 2.14198 -0.00069 -0.00001 -0.00295 -0.00297 2.13901 A14 2.02253 0.00077 0.00000 0.00368 0.00367 2.02620 A15 2.11868 -0.00008 0.00002 -0.00072 -0.00070 2.11797 A16 2.07913 -0.00108 0.00000 -0.00202 -0.00203 2.07710 A17 2.09015 0.00037 -0.00003 -0.00013 -0.00016 2.09000 A18 2.11390 0.00071 0.00003 0.00215 0.00218 2.11608 A19 2.07915 -0.00109 0.00000 -0.00203 -0.00204 2.07711 A20 2.09032 0.00036 -0.00003 -0.00019 -0.00021 2.09011 A21 2.11371 0.00073 0.00003 0.00222 0.00225 2.11596 A22 2.06933 0.00020 0.00002 0.00266 0.00267 2.07200 A23 2.10705 -0.00011 -0.00001 -0.00138 -0.00139 2.10566 A24 2.10681 -0.00009 -0.00001 -0.00128 -0.00129 2.10552 A25 1.45280 0.00035 -0.00011 0.00814 0.00807 1.46087 A26 1.99624 0.00000 0.00068 0.00340 0.00394 2.00018 A27 1.87606 -0.00015 -0.00096 0.00606 0.00506 1.88111 A28 1.45034 0.00036 -0.00014 0.00836 0.00826 1.45860 A29 1.85609 0.00007 -0.00157 0.00166 0.00005 1.85614 A30 1.97717 0.00021 0.00058 0.00615 0.00672 1.98389 A31 1.97748 0.00021 0.00059 0.00615 0.00672 1.98421 A32 1.85658 0.00005 -0.00156 0.00161 0.00000 1.85658 A33 1.99729 0.00000 0.00070 0.00339 0.00395 2.00124 A34 1.87473 -0.00015 -0.00098 0.00612 0.00510 1.87983 A35 1.54159 0.00016 -0.00022 -0.00061 -0.00081 1.54078 A36 2.98473 0.00001 0.00181 0.00572 0.00738 2.99211 A37 1.53841 0.00017 -0.00027 -0.00040 -0.00065 1.53776 A38 1.56532 -0.00020 0.00038 0.00204 0.00240 1.56772 A39 2.67967 -0.00039 -0.00305 0.00156 -0.00164 2.67803 A40 1.56623 -0.00020 0.00038 0.00184 0.00221 1.56844 A41 1.64308 0.00000 -0.00042 -0.00672 -0.00715 1.63594 A42 2.12688 -0.00031 0.00029 -0.00256 -0.00232 2.12456 A43 2.01413 0.00029 -0.00175 -0.00359 -0.00544 2.00868 A44 1.57898 -0.00012 0.00001 -0.00255 -0.00254 1.57644 A45 2.14071 -0.00038 -0.00036 0.00685 0.00648 2.14719 A46 2.34361 0.00029 0.00272 0.00929 0.01195 2.35556 A47 1.83751 0.00030 0.00226 0.01612 0.01845 1.85596 A48 1.67867 -0.00023 0.00034 -0.00394 -0.00361 1.67506 A49 2.08573 0.00011 -0.00025 0.00159 0.00120 2.08693 A50 2.13147 -0.00084 0.00054 -0.00126 -0.00089 2.13058 A51 1.56225 0.00012 -0.00002 0.00258 0.00257 1.56481 A52 2.03882 0.00064 -0.00181 0.01470 0.01287 2.05169 A53 2.33735 0.00033 0.00275 0.01094 0.01364 2.35099 A54 1.76051 0.00107 0.00104 0.01746 0.01851 1.77902 A55 1.67799 -0.00023 0.00033 -0.00384 -0.00352 1.67447 A56 2.08282 0.00013 -0.00029 0.00182 0.00139 2.08422 A57 2.12999 -0.00085 0.00052 -0.00116 -0.00080 2.12919 A58 1.55927 0.00013 -0.00006 0.00276 0.00271 1.56198 A59 2.33710 0.00031 0.00274 0.01073 0.01341 2.35052 A60 2.03777 0.00065 -0.00183 0.01461 0.01275 2.05053 A61 1.76338 0.00106 0.00107 0.01715 0.01823 1.78161 A62 1.64561 -0.00001 -0.00038 -0.00681 -0.00721 1.63840 A63 2.01510 0.00029 -0.00175 -0.00379 -0.00563 2.00947 A64 2.13053 -0.00032 0.00034 -0.00279 -0.00249 2.12804 A65 1.58269 -0.00014 0.00007 -0.00279 -0.00273 1.57996 A66 2.34509 0.00027 0.00274 0.00918 0.01187 2.35697 A67 2.14210 -0.00039 -0.00034 0.00689 0.00654 2.14864 A68 1.83548 0.00030 0.00223 0.01631 0.01861 1.85410 D1 -2.35013 -0.00018 0.00059 0.00382 0.00435 -2.34578 D2 0.79677 -0.00020 0.00039 -0.00177 -0.00142 0.79535 D3 2.39418 -0.00014 0.00121 0.00411 0.00536 2.39954 D4 -0.74210 -0.00017 0.00101 -0.00148 -0.00041 -0.74252 D5 0.67542 0.00018 -0.00116 0.01164 0.01043 0.68584 D6 -2.46087 0.00016 -0.00136 0.00605 0.00466 -2.45621 D7 -0.87375 0.00020 -0.00069 0.01226 0.01160 -0.86215 D8 2.27315 0.00018 -0.00089 0.00667 0.00583 2.27898 D9 3.10320 -0.00012 -0.00053 0.00323 0.00271 3.10590 D10 2.13096 -0.00018 0.00112 -0.00300 -0.00185 2.12911 D11 -1.88867 0.00032 0.00304 0.01612 0.01917 -1.86950 D12 0.03949 -0.00038 0.00063 -0.00166 -0.00104 0.03845 D13 -0.93274 -0.00044 0.00229 -0.00789 -0.00560 -0.93834 D14 1.33080 0.00006 0.00421 0.01123 0.01543 1.34623 D15 3.09295 -0.00012 -0.00072 0.00421 0.00346 3.09641 D16 -2.24503 0.00026 -0.00217 0.02223 0.02007 -2.22496 D17 1.80987 -0.00067 -0.00422 -0.00759 -0.01184 1.79803 D18 0.03945 -0.00035 0.00062 -0.00164 -0.00103 0.03842 D19 0.98466 0.00003 -0.00082 0.01638 0.01557 1.00023 D20 -1.24363 -0.00089 -0.00288 -0.01344 -0.01634 -1.25996 D21 -3.09883 0.00012 0.00064 -0.00399 -0.00332 -3.10215 D22 2.23906 -0.00026 0.00208 -0.02189 -0.01982 2.21925 D23 -1.81634 0.00066 0.00412 0.00772 0.01187 -1.80448 D24 -0.03858 0.00036 -0.00061 0.00166 0.00107 -0.03750 D25 -0.98387 -0.00003 0.00084 -0.01624 -0.01542 -0.99929 D26 1.24391 0.00089 0.00288 0.01338 0.01626 1.26017 D27 -3.09679 0.00011 0.00063 -0.00349 -0.00287 -3.09966 D28 1.89451 -0.00031 -0.00295 -0.01630 -0.01926 1.87526 D29 -2.12313 0.00017 -0.00101 0.00271 0.00168 -2.12145 D30 -0.04042 0.00037 -0.00065 0.00164 0.00100 -0.03943 D31 -1.33230 -0.00005 -0.00422 -0.01118 -0.01539 -1.34770 D32 0.93324 0.00042 -0.00228 0.00784 0.00554 0.93878 D33 -3.13597 -0.00003 -0.00019 -0.00569 -0.00589 3.14133 D34 0.00614 -0.00003 -0.00019 -0.00590 -0.00611 0.00003 D35 0.00049 -0.00002 0.00000 -0.00031 -0.00030 0.00019 D36 -3.14059 -0.00002 0.00000 -0.00053 -0.00052 -3.14111 D37 3.13589 0.00003 0.00019 0.00571 0.00591 -3.14139 D38 -0.00634 0.00003 0.00020 0.00607 0.00628 -0.00006 D39 -0.00057 0.00002 0.00000 0.00034 0.00033 -0.00025 D40 3.14039 0.00002 0.00000 0.00070 0.00069 3.14108 D41 -0.00028 0.00001 -0.00001 0.00004 0.00003 -0.00025 D42 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D43 3.14077 0.00001 0.00000 0.00027 0.00026 3.14103 D44 -0.00032 0.00001 0.00001 0.00025 0.00025 -0.00007 D45 0.00045 -0.00001 0.00001 -0.00009 -0.00008 0.00036 D46 3.14131 -0.00001 0.00000 0.00002 0.00002 3.14133 D47 -3.14048 -0.00002 0.00000 -0.00047 -0.00047 -3.14095 D48 0.00038 -0.00001 -0.00001 -0.00036 -0.00037 0.00001 D49 0.00014 0.00000 0.00001 0.00021 0.00022 0.00036 D50 -3.14147 0.00000 0.00001 0.00009 0.00010 -3.14136 D51 3.14122 0.00001 0.00000 0.00023 0.00023 3.14145 D52 -0.00039 0.00000 0.00000 0.00012 0.00012 -0.00027 D53 -0.00021 0.00000 -0.00001 -0.00019 -0.00020 -0.00041 D54 3.14139 0.00000 -0.00001 -0.00007 -0.00008 3.14131 D55 -3.14107 -0.00001 0.00000 -0.00030 -0.00029 -3.14136 D56 0.00053 -0.00001 0.00000 -0.00018 -0.00018 0.00035 D57 -0.03684 0.00033 -0.00056 0.00156 0.00101 -0.03582 D58 0.86390 0.00035 0.00016 0.00394 0.00408 0.86798 D59 -0.81628 0.00023 0.00063 0.00042 0.00106 -0.81523 D60 -0.04013 0.00037 -0.00065 0.00147 0.00083 -0.03930 D61 0.76512 0.00008 -0.00137 0.00208 0.00062 0.76574 D62 -0.92597 0.00020 -0.00129 -0.00317 -0.00450 -0.93046 D63 0.03927 -0.00037 0.00064 -0.00150 -0.00088 0.03839 D64 0.92656 -0.00022 0.00129 0.00294 0.00427 0.93083 D65 -0.76591 -0.00009 0.00137 -0.00206 -0.00061 -0.76651 D66 0.03768 -0.00032 0.00057 -0.00153 -0.00097 0.03671 D67 -0.85957 -0.00036 -0.00009 -0.00410 -0.00418 -0.86375 D68 0.81666 -0.00023 -0.00061 -0.00033 -0.00096 0.81570 D69 -0.00126 0.00000 -0.00001 0.00020 0.00019 -0.00107 D70 -0.97448 0.00030 -0.00100 0.00030 -0.00066 -0.97513 D71 0.94009 -0.00007 0.00023 -0.00633 -0.00618 0.93391 D72 -0.03312 0.00023 -0.00077 -0.00623 -0.00703 -0.04015 D73 0.00130 0.00000 0.00001 -0.00021 -0.00020 0.00110 D74 0.80851 -0.00047 -0.00199 -0.00696 -0.00931 0.79920 D75 -0.80375 0.00047 0.00205 0.00645 0.00886 -0.79489 D76 0.00346 0.00001 0.00005 -0.00030 -0.00025 0.00321 D77 0.00128 0.00000 0.00001 -0.00020 -0.00019 0.00109 D78 -0.80394 0.00058 0.00200 0.00721 0.00950 -0.79443 D79 0.80848 -0.00058 -0.00195 -0.00783 -0.01008 0.79840 D80 0.00327 -0.00001 0.00004 -0.00042 -0.00038 0.00289 D81 -0.00126 0.00000 -0.00001 0.00020 0.00019 -0.00107 D82 -0.94585 0.00009 -0.00029 0.00699 0.00679 -0.93907 D83 0.96884 -0.00029 0.00094 0.00010 0.00100 0.96984 D84 0.02425 -0.00020 0.00067 0.00689 0.00759 0.03185 Item Value Threshold Converged? Maximum Force 0.007350 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.065868 0.001800 NO RMS Displacement 0.013662 0.001200 NO Predicted change in Energy=-2.485855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 13:46:36 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.007512 -0.065608 -0.168882 2 7 0 0.003684 -0.040601 2.203520 3 6 0 1.174154 -0.047920 2.908418 4 6 0 -1.169887 -0.017926 2.902871 5 6 0 1.210979 -0.033323 4.310430 6 6 0 -1.212950 -0.002376 4.304665 7 6 0 -0.002563 -0.009890 5.025504 8 1 0 2.085973 -0.065562 2.319771 9 1 0 -2.079017 -0.012239 2.309832 10 1 0 2.166995 -0.039740 4.824116 11 1 0 -2.171178 0.015727 4.813931 12 1 0 -0.005057 0.002029 6.111169 13 47 0 -0.001356 0.057610 -4.526112 14 47 0 -1.444787 1.435906 -2.342894 15 47 0 -1.412827 -1.360154 -2.233403 16 47 0 1.467174 -1.310225 -2.239465 17 47 0 1.393824 1.484265 -2.345795 18 47 0 0.045156 -2.768292 -4.310134 19 47 0 3.419376 0.069355 -3.725420 20 47 0 -0.051282 2.921389 -4.316055 21 47 0 -3.420233 -0.053162 -3.715279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.372537 0.000000 3 C 3.291070 1.366359 0.000000 4 C 3.290016 1.366336 2.344240 0.000000 5 C 4.638277 2.428309 1.402571 2.765860 0.000000 6 C 4.637472 2.428265 2.765836 1.402541 2.424133 7 C 5.194694 2.822158 2.422429 2.422453 1.408746 8 H 3.242436 2.085681 1.085463 3.308005 2.174713 9 H 3.240444 2.085605 3.307976 1.085470 3.850573 10 H 5.440043 3.398153 2.157707 3.850512 1.085303 11 H 5.438909 3.398153 3.850490 2.157746 3.419781 12 H 6.280427 3.907891 3.413304 3.413268 2.173167 13 Ag 4.358981 6.730351 7.527629 7.520703 8.919782 14 Ag 3.014971 4.994800 6.052840 5.450436 7.312896 15 Ag 2.820542 4.840869 5.903622 5.314312 7.174022 16 Ag 2.822587 4.847047 5.308481 5.921803 6.678116 17 Ag 3.010468 4.995395 5.477463 6.031392 6.829483 18 Ag 4.945289 7.061848 7.796317 7.814620 9.118844 19 Ag 4.930314 6.843345 7.004469 8.062456 8.334414 20 Ag 5.111229 7.161094 7.906422 7.874246 9.205426 21 Ag 4.932192 6.837803 8.061128 6.990366 9.266095 6 7 8 9 10 6 C 0.000000 7 C 1.408794 0.000000 8 H 3.850544 3.418490 0.000000 9 H 2.174748 3.418558 4.165343 0.000000 10 H 3.419833 2.179090 2.505788 4.934674 0.000000 11 H 1.085302 2.179061 4.934650 2.505951 4.338539 12 H 2.173126 1.085733 4.330320 4.330320 2.525086 13 Ag 8.913708 9.551855 7.158089 7.145047 9.598854 14 Ag 6.805325 7.646151 6.038305 4.913984 8.160180 15 Ag 6.680558 7.516900 5.886337 4.785569 8.022917 16 Ag 7.191604 7.525342 4.766417 5.912389 7.210968 17 Ag 7.296163 7.649735 4.964729 5.997918 7.370754 18 Ag 9.134981 9.734741 7.444819 7.478762 9.766357 19 Ag 9.270699 9.396522 6.191971 8.164757 8.641466 20 Ag 9.176856 9.790786 7.584453 7.524644 9.860617 21 Ag 8.318304 9.385288 8.169473 6.172722 10.204831 11 12 13 14 15 11 H 0.000000 12 H 2.524894 0.000000 13 Ag 9.588863 10.637427 0.000000 14 Ag 7.332442 8.694826 2.957978 0.000000 15 Ag 7.220323 8.571420 3.042831 2.798385 0.000000 16 Ag 8.046499 8.580359 3.042418 4.003930 2.880440 17 Ag 8.131883 8.699087 2.955614 2.839025 3.997579 18 Ag 9.793440 10.783355 2.834526 4.874961 2.901961 19 Ag 10.206747 10.415842 3.513211 5.238217 5.255454 20 Ag 9.812924 10.828287 2.871906 2.835821 4.952055 21 Ag 8.620459 10.403151 3.515457 2.828984 2.816711 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.797473 0.000000 18 Ag 2.904439 4.874605 0.000000 19 Ag 2.814675 2.829875 4.447414 0.000000 20 Ag 4.952221 2.834711 5.690502 4.530829 0.000000 21 Ag 5.257849 5.235868 4.442375 6.840713 4.534172 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.282206 -0.007877 0.026716 2 7 0 4.652520 -0.006555 -0.075960 3 6 0 5.356757 -1.177446 -0.075197 4 6 0 5.351278 1.165944 -0.138062 5 6 0 6.757523 -1.215746 -0.135142 6 6 0 6.751831 1.207511 -0.200079 7 6 0 7.471989 -0.003304 -0.199080 8 1 0 4.768596 -2.088391 -0.025441 9 1 0 4.758776 2.075442 -0.137165 10 1 0 7.270718 -2.172043 -0.132051 11 1 0 7.260659 2.164926 -0.248354 12 1 0 8.556683 -0.001963 -0.246553 13 47 0 -2.076718 0.003210 0.046029 14 47 0 0.060860 1.425101 -1.423196 15 47 0 0.261798 1.432430 1.367956 16 47 0 0.252820 -1.447982 1.358889 17 47 0 0.055111 -1.413907 -1.431381 18 47 0 -1.768380 -0.003687 2.863725 19 47 0 -1.278367 -3.418073 0.056351 20 47 0 -1.960488 0.012601 -2.823509 21 47 0 -1.261168 3.422570 0.081964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0838522 0.0659709 0.0590555 Leave Link 202 at Thu Jul 17 13:46:47 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3243.1585726117 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 Thu Jul 17 13:46:58 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= 42538 LenC2= 6804 LenP2D= 27768. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 271862 NUsed= 281222 NTot= 281254 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 13:47:24 2008, MaxMem= 1009254400 cpu: 60.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 13:47:35 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13399.4404214703 Leave Link 401 at Thu Jul 17 13:48:03 2008, MaxMem= 1009254400 cpu: 68.6 (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. Integral symmetry usage will be decided dynamically. 281221 words used for storage of precomputed grid. IEnd= 625423 IEndB= 625423 NGot=1009254400 MDV=1008738338 LenX=1008738338 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.55116076619 DIIS: error= 1.64D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.55116076619 IErMin= 1 ErrMin= 1.64D-01 ErrMax= 1.64D-01 EMaxC= 1.00D-01 BMatC= 1.85D+00 BMatP= 1.85D+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 Recover alternate guess density for next cycle. RMSDP=2.81D-02 MaxDP=1.27D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.72D-02 CP: 8.10D-01 E= -1704.39448406059 Delta-E= -3.843323294406 Rises=F Damp=F DIIS: error= 2.01D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.39448406059 IErMin= 1 ErrMin= 1.64D-01 ErrMax= 2.01D-01 EMaxC= 1.00D-01 BMatC= 4.13D+00 BMatP= 1.85D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.37D-02 MaxDP=1.03D+00 DE=-3.84D+00 OVMax= 3.50D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 7.67D-01 3.91D-01 E= -1703.42182749861 Delta-E= 0.972656561982 Rises=F Damp=F DIIS: error= 7.89D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.39448406059 IErMin= 3 ErrMin= 7.89D-02 ErrMax= 7.89D-02 EMaxC= 1.00D-01 BMatC= 3.15D+00 BMatP= 1.85D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.616D+00 0.384D+00 Coeff: 0.000D+00 0.616D+00 0.384D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=2.72D-01 DE= 9.73D-01 OVMax= 3.50D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.10D-03 CP: 8.05D-01 3.30D-01 5.47D-01 E= -1706.18281081360 Delta-E= -2.760983314990 Rises=F Damp=F DIIS: error= 1.66D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.18281081360 IErMin= 4 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 7.17D-02 BMatP= 1.85D+00 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 Coeff-Com: 0.382D-01 0.262D-01 0.103D+00 0.833D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.319D-01 0.219D-01 0.855D-01 0.861D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.96D-03 MaxDP=2.19D-01 DE=-2.76D+00 OVMax= 2.85D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.05D-03 CP: 8.04D-01 3.45D-01 6.07D-01 7.10D-01 E= -1706.12570114300 Delta-E= 0.057109670599 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.18281081360 IErMin= 4 ErrMin= 1.66D-02 ErrMax= 1.93D-02 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 7.17D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.578D+00 0.422D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.578D+00 0.422D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.70D-03 MaxDP=1.72D-01 DE= 5.71D-02 OVMax= 1.67D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 8.01D-01 3.36D-01 6.00D-01 8.17D-01 4.54D-01 E= -1706.28530477755 Delta-E= -0.159603634553 Rises=F Damp=F DIIS: error= 6.79D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28530477755 IErMin= 6 ErrMin= 6.79D-03 ErrMax= 6.79D-03 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 7.17D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 Coeff-Com: -0.932D-03-0.191D-02-0.461D-02 0.325D+00 0.247D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.869D-03-0.178D-02-0.430D-02 0.303D+00 0.231D+00 0.473D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.05D-04 MaxDP=2.51D-02 DE=-1.60D-01 OVMax= 4.82D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.63D-04 CP: 8.03D-01 3.35D-01 5.82D-01 8.60D-01 4.64D-01 CP: 4.95D-01 E= -1706.29801605045 Delta-E= -0.012711272895 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29801605045 IErMin= 7 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: -0.215D-03-0.625D-03-0.707D-02 0.127D+00 0.975D-01 0.317D+00 Coeff-Com: 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.772D-01 Coeff-En: 0.923D+00 Coeff: -0.208D-03-0.602D-03-0.682D-02 0.122D+00 0.941D-01 0.308D+00 Coeff: 0.483D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=8.99D-03 DE=-1.27D-02 OVMax= 2.41D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.32D-01 6.14D-01 E= -1706.29956235759 Delta-E= -0.001546307140 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29956235759 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.229D-04 0.145D-03-0.328D-02 0.806D-02 0.553D-02 0.104D+00 Coeff-Com: 0.333D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.111D+00 0.889D+00 Coeff: -0.226D-04 0.143D-03-0.324D-02 0.796D-02 0.546D-02 0.103D+00 Coeff: 0.331D+00 0.556D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=2.91D-03 DE=-1.55D-03 OVMax= 4.46D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.61D-01 CP: 6.26D-01 6.93D-01 6.83D-01 E= -1706.29974796870 Delta-E= -0.000185611115 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29974796870 IErMin= 9 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.336D-04 0.591D-04-0.124D-02 0.975D-03-0.349D-03 0.402D-01 Coeff-Com: 0.153D+00 0.275D+00 0.533D+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 0.100D+01 Coeff: 0.336D-04 0.591D-04-0.124D-02 0.974D-03-0.348D-03 0.401D-01 Coeff: 0.153D+00 0.274D+00 0.533D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=6.45D-04 DE=-1.86D-04 OVMax= 8.87D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.61D-01 CP: 6.23D-01 7.05D-01 6.68D-01 7.78D-01 E= -1706.29975120876 Delta-E= -0.000003240053 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29975120876 IErMin=10 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05-0.207D-06-0.135D-03-0.462D-03-0.106D-02 0.581D-02 Coeff-Com: 0.343D-01 0.667D-01 0.326D+00 0.569D+00 Coeff: -0.259D-05-0.207D-06-0.135D-03-0.462D-03-0.106D-02 0.581D-02 Coeff: 0.343D-01 0.667D-01 0.326D+00 0.569D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=2.35D-04 DE=-3.24D-06 OVMax= 5.74D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.25D-01 7.03D-01 6.77D-01 8.35D-01 8.74D-01 E= -1706.29975196603 Delta-E= -0.000000757276 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29975196603 IErMin=11 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-06-0.359D-05 0.164D-04-0.413D-03-0.543D-03 0.420D-03 Coeff-Com: 0.922D-02 0.194D-01 0.142D+00 0.315D+00 0.514D+00 Coeff: -0.380D-06-0.359D-05 0.164D-04-0.413D-03-0.543D-03 0.420D-03 Coeff: 0.922D-02 0.194D-01 0.142D+00 0.315D+00 0.514D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.06D-04 DE=-7.57D-07 OVMax= 2.38D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.05D-01 6.77D-01 8.51D-01 8.80D-01 CP: 9.32D-01 E= -1706.29975204563 Delta-E= -0.000000079594 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29975204563 IErMin=12 ErrMin= 6.78D-06 ErrMax= 6.78D-06 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-06-0.129D-05 0.318D-04-0.206D-03-0.130D-03-0.723D-03 Coeff-Com: -0.293D-03 0.258D-03 0.186D-01 0.727D-01 0.285D+00 0.625D+00 Coeff: 0.443D-06-0.129D-05 0.318D-04-0.206D-03-0.130D-03-0.723D-03 Coeff: -0.293D-03 0.258D-03 0.186D-01 0.727D-01 0.285D+00 0.625D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.23D-05 DE=-7.96D-08 OVMax= 1.12D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.36D-07 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.05D-01 6.79D-01 8.58D-01 9.11D-01 CP: 9.79D-01 6.99D-01 E= -1706.29975205735 Delta-E= -0.000000011722 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.29975205735 IErMin=13 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-06-0.437D-06 0.145D-04-0.628D-04-0.415D-05-0.475D-03 Coeff-Com: -0.158D-02-0.302D-02-0.114D-01-0.115D-02 0.929D-01 0.369D+00 Coeff-Com: 0.556D+00 Coeff: -0.127D-06-0.437D-06 0.145D-04-0.628D-04-0.415D-05-0.475D-03 Coeff: -0.158D-02-0.302D-02-0.114D-01-0.115D-02 0.929D-01 0.369D+00 Coeff: 0.556D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=1.81D-05 DE=-1.17D-08 OVMax= 5.18D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.06D-01 6.79D-01 8.62D-01 9.22D-01 CP: 9.85D-01 8.40D-01 8.91D-01 E= -1706.29975206040 Delta-E= -0.000000003050 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.29975206040 IErMin=14 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-07-0.580D-07 0.230D-05 0.746D-05 0.243D-04-0.156D-03 Coeff-Com: -0.104D-02-0.221D-02-0.121D-01-0.156D-01 0.344D-02 0.117D+00 Coeff-Com: 0.371D+00 0.539D+00 Coeff: -0.966D-07-0.580D-07 0.230D-05 0.746D-05 0.243D-04-0.156D-03 Coeff: -0.104D-02-0.221D-02-0.121D-01-0.156D-01 0.344D-02 0.117D+00 Coeff: 0.371D+00 0.539D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=6.40D-06 DE=-3.05D-09 OVMax= 2.49D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.06D-01 6.79D-01 8.63D-01 9.26D-01 CP: 1.00D+00 8.47D-01 1.02D+00 7.00D-01 E= -1706.29975206161 Delta-E= -0.000000001215 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.29975206161 IErMin=15 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-07 0.133D-06-0.130D-05 0.195D-04 0.152D-04-0.481D-06 Coeff-Com: -0.309D-03-0.702D-03-0.479D-02-0.831D-02-0.137D-01-0.374D-02 Coeff-Com: 0.979D-01 0.307D+00 0.626D+00 Coeff: -0.374D-07 0.133D-06-0.130D-05 0.195D-04 0.152D-04-0.481D-06 Coeff: -0.309D-03-0.702D-03-0.479D-02-0.831D-02-0.137D-01-0.374D-02 Coeff: 0.979D-01 0.307D+00 0.626D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=2.67D-06 DE=-1.22D-09 OVMax= 9.00D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.06D-01 6.79D-01 8.63D-01 9.29D-01 CP: 1.01D+00 8.58D-01 1.04D+00 8.05D-01 7.78D-01 E= -1706.29975206082 Delta-E= 0.000000000796 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1706.29975206161 IErMin=16 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-07 0.337D-07-0.473D-06 0.510D-05 0.255D-05 0.867D-05 Coeff-Com: -0.575D-06-0.275D-04-0.390D-03-0.101D-02-0.375D-02-0.901D-02 Coeff-Com: 0.694D-03 0.460D-01 0.188D+00 0.780D+00 Coeff: -0.203D-07 0.337D-07-0.473D-06 0.510D-05 0.255D-05 0.867D-05 Coeff: -0.575D-06-0.275D-04-0.390D-03-0.101D-02-0.375D-02-0.901D-02 Coeff: 0.694D-03 0.460D-01 0.188D+00 0.780D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=7.23D-07 DE= 7.96D-10 OVMax= 2.48D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.06D-01 6.79D-01 8.63D-01 9.29D-01 CP: 1.01D+00 8.58D-01 1.05D+00 8.12D-01 8.19D-01 CP: 9.64D-01 E= -1706.29975205858 Delta-E= 0.000000002236 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1706.29975206161 IErMin=17 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-09-0.373D-08-0.129D-06 0.121D-05-0.186D-06 0.528D-05 Coeff-Com: 0.350D-04 0.671D-04 0.356D-03 0.399D-03-0.750D-03-0.571D-02 Coeff-Com: -0.121D-01-0.782D-02 0.405D-01 0.468D+00 0.517D+00 Coeff: 0.379D-09-0.373D-08-0.129D-06 0.121D-05-0.186D-06 0.528D-05 Coeff: 0.350D-04 0.671D-04 0.356D-03 0.399D-03-0.750D-03-0.571D-02 Coeff: -0.121D-01-0.782D-02 0.405D-01 0.468D+00 0.517D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=2.42D-07 DE= 2.24D-09 OVMax= 4.25D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 3.37D-09 CP: 8.03D-01 3.35D-01 5.83D-01 8.56D-01 4.60D-01 CP: 6.24D-01 7.06D-01 6.79D-01 8.63D-01 9.29D-01 CP: 1.01D+00 8.59D-01 1.05D+00 8.17D-01 8.29D-01 CP: 1.00D+00 7.42D-01 E= -1706.29975205820 Delta-E= 0.000000000381 Rises=F Damp=F DIIS: error= 9.40D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -1706.29975206161 IErMin=18 ErrMin= 9.40D-09 ErrMax= 9.40D-09 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-09-0.518D-08-0.110D-07 0.127D-06-0.254D-06 0.146D-05 Coeff-Com: 0.132D-04 0.287D-04 0.169D-03 0.241D-03 0.103D-04-0.160D-02 Coeff-Com: -0.527D-02-0.748D-02-0.847D-03 0.130D+00 0.199D+00 0.686D+00 Coeff: -0.742D-09-0.518D-08-0.110D-07 0.127D-06-0.254D-06 0.146D-05 Coeff: 0.132D-04 0.287D-04 0.169D-03 0.241D-03 0.103D-04-0.160D-02 Coeff: -0.527D-02-0.748D-02-0.847D-03 0.130D+00 0.199D+00 0.686D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.58D-09 MaxDP=3.79D-08 DE= 3.81D-10 OVMax= 1.25D-07 SCF Done: E(RB+HF-LYP) = -1706.29975206 A.U. after 18 cycles Convg = 0.1577D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864913170080D+02 PE=-1.019599517564D+04 EE= 4.460045533959D+03 Leave Link 502 at Thu Jul 17 14:00:57 2008, MaxMem= 1009254400 cpu: 3041.6 (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= 42538 LenC2= 6804 LenP2D= 27768. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 14:01:31 2008, MaxMem= 1009254400 cpu: 93.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 14:01:42 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 14:04:19 2008, MaxMem= 1009254400 cpu: 584.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.40912540D+00-2.55949847D-03-2.15848279D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000052954 0.004293463 0.003646439 2 7 -0.000000405 0.000281861 0.007795329 3 6 -0.003931785 -0.000015601 -0.005336478 4 6 0.003938386 -0.000136833 -0.005321652 5 6 -0.000557815 0.000049102 0.002367654 6 6 0.000579013 0.000037761 0.002412322 7 6 -0.000029763 -0.000058479 -0.002218581 8 1 0.000359435 -0.000024530 0.000075829 9 1 -0.000360382 -0.000012847 0.000075344 10 1 0.000158163 -0.000009061 0.000076253 11 1 -0.000165236 -0.000003815 0.000066766 12 1 0.000005785 -0.000000877 0.000475627 13 47 0.000019969 -0.001476726 0.000448531 14 47 -0.002865835 -0.000960750 -0.000008912 15 47 -0.000471457 -0.001918357 -0.005834213 16 47 0.000407136 -0.001968154 -0.005756011 17 47 0.002944606 -0.000784320 0.000020308 18 47 0.000003064 0.001866911 0.002418524 19 47 -0.000321242 0.000494276 0.002315862 20 47 -0.000012314 -0.000138645 -0.000091703 21 47 0.000353631 0.000485620 0.002372762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007795329 RMS 0.002235744 Leave Link 716 at Thu Jul 17 14:04:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004689914 RMS 0.000758755 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 24 25 26 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00229 0.00935 0.01281 0.01509 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02127 0.02154 0.02160 0.02302 0.02794 Eigenvalues --- 0.02915 0.03134 0.03765 0.04691 0.05212 Eigenvalues --- 0.05681 0.05953 0.06125 0.06212 0.06295 Eigenvalues --- 0.06657 0.06797 0.07154 0.07611 0.08283 Eigenvalues --- 0.08618 0.08888 0.09408 0.09864 0.10966 Eigenvalues --- 0.12207 0.15813 0.16000 0.16000 0.16000 Eigenvalues --- 0.16409 0.17193 0.22000 0.22120 0.25000 Eigenvalues --- 0.25991 0.35038 0.35077 0.35201 0.35249 Eigenvalues --- 0.36366 0.40788 0.42583 0.44570 0.46490 Eigenvalues --- 0.53618 0.865401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.21167251D-04. Quartic linear search produced a step of 0.32249. Iteration 1 RMS(Cart)= 0.03137875 RMS(Int)= 0.00436029 Iteration 2 RMS(Cart)= 0.00429914 RMS(Int)= 0.00064986 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00064956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48344 0.00047 -0.00410 -0.01035 -0.01446 4.46899 R2 5.69747 -0.00040 0.00126 0.02877 0.03011 5.72758 R3 5.33005 0.00291 -0.00746 -0.03266 -0.04016 5.28989 R4 5.33392 0.00288 -0.00776 -0.03231 -0.04012 5.29380 R5 5.68896 -0.00039 0.00135 0.02677 0.02822 5.71718 R6 2.58204 -0.00469 -0.00231 -0.00344 -0.00574 2.57630 R7 2.58200 -0.00467 -0.00229 -0.00341 -0.00570 2.57630 R8 2.65048 0.00159 0.00090 0.00142 0.00232 2.65280 R9 2.05123 0.00026 0.00032 0.00044 0.00076 2.05199 R10 2.65042 0.00161 0.00091 0.00144 0.00235 2.65277 R11 2.05124 0.00026 0.00032 0.00044 0.00076 2.05200 R12 2.66214 -0.00105 -0.00042 -0.00063 -0.00105 2.66109 R13 2.05093 0.00018 0.00009 0.00012 0.00021 2.05113 R14 2.66223 -0.00108 -0.00043 -0.00066 -0.00109 2.66114 R15 2.05092 0.00018 0.00009 0.00012 0.00021 2.05113 R16 2.05174 0.00048 0.00039 0.00060 0.00100 2.05273 R17 5.58977 0.00060 -0.01036 -0.01178 -0.02220 5.56757 R18 5.75012 -0.00122 -0.00755 0.02781 0.02057 5.77069 R19 5.74934 -0.00122 -0.00741 0.02820 0.02110 5.77044 R20 5.58530 0.00063 -0.01036 -0.01281 -0.02324 5.56206 R21 5.35648 -0.00051 0.02454 -0.08453 -0.06045 5.29603 R22 6.63901 0.00099 0.01894 0.23315 0.25051 6.88951 R23 5.42712 -0.00026 0.00640 -0.08087 -0.07491 5.35221 R24 6.64325 0.00099 0.01904 0.23434 0.25178 6.89503 R25 5.28818 0.00038 -0.00161 -0.02759 -0.03074 5.25744 R26 5.36498 0.00121 0.00511 0.01763 0.02352 5.38850 R27 5.35892 0.00011 0.00183 0.01383 0.01591 5.37483 R28 5.34600 -0.00145 0.00136 0.00233 0.00515 5.35116 R29 5.44324 0.00026 -0.00391 0.00339 -0.00028 5.44296 R30 5.48391 -0.00152 0.00593 0.03905 0.04531 5.52923 R31 5.32281 -0.00100 0.00493 0.00162 0.00771 5.33052 R32 5.28646 0.00041 -0.00159 -0.02780 -0.03092 5.25554 R33 5.48859 -0.00155 0.00602 0.04025 0.04660 5.53520 R34 5.31896 -0.00094 0.00495 0.00125 0.00732 5.32629 R35 5.34769 -0.00143 0.00127 0.00273 0.00546 5.35315 R36 5.35683 0.00012 0.00190 0.01350 0.01563 5.37246 A1 2.36743 -0.00008 0.00056 -0.00372 -0.00299 2.36444 A2 2.39785 0.00031 -0.00126 0.00408 0.00279 2.40065 A3 2.40241 0.00031 -0.00132 0.00524 0.00391 2.40632 A4 2.37228 -0.00008 0.00053 -0.00249 -0.00179 2.37049 A5 1.51050 -0.00021 0.00086 -0.00237 -0.00173 1.50877 A6 1.50965 -0.00020 0.00085 -0.00267 -0.00205 1.50760 A7 2.11114 -0.00100 -0.00117 -0.00169 -0.00287 2.10826 A8 2.10991 -0.00100 -0.00119 -0.00202 -0.00322 2.10670 A9 2.06214 0.00200 0.00236 0.00372 0.00608 2.06822 A10 2.13901 -0.00035 -0.00096 -0.00156 -0.00251 2.13650 A11 2.02630 0.00044 0.00119 0.00182 0.00300 2.02930 A12 2.11788 -0.00009 -0.00024 -0.00026 -0.00050 2.11738 A13 2.13901 -0.00035 -0.00096 -0.00156 -0.00251 2.13650 A14 2.02620 0.00044 0.00118 0.00179 0.00297 2.02917 A15 2.11797 -0.00009 -0.00023 -0.00023 -0.00046 2.11752 A16 2.07710 -0.00065 -0.00065 -0.00097 -0.00163 2.07547 A17 2.09000 0.00032 -0.00005 -0.00015 -0.00020 2.08980 A18 2.11608 0.00034 0.00070 0.00113 0.00183 2.11792 A19 2.07711 -0.00066 -0.00066 -0.00098 -0.00164 2.07548 A20 2.09011 0.00031 -0.00007 -0.00019 -0.00025 2.08985 A21 2.11596 0.00035 0.00073 0.00116 0.00189 2.11785 A22 2.07200 0.00001 0.00086 0.00135 0.00221 2.07421 A23 2.10566 -0.00001 -0.00045 -0.00070 -0.00115 2.10452 A24 2.10552 0.00000 -0.00041 -0.00065 -0.00106 2.10446 A25 1.46087 0.00029 0.00260 -0.00517 -0.00276 1.45811 A26 2.00018 0.00001 0.00127 0.00577 0.00660 2.00678 A27 1.88111 -0.00028 0.00163 -0.02115 -0.01974 1.86137 A28 1.45860 0.00029 0.00267 -0.00562 -0.00315 1.45545 A29 1.85614 0.00003 0.00002 -0.03070 -0.03065 1.82549 A30 1.98389 0.00013 0.00217 0.00469 0.00669 1.99057 A31 1.98421 0.00013 0.00217 0.00478 0.00678 1.99098 A32 1.85658 0.00001 0.00000 -0.03069 -0.03066 1.82592 A33 2.00124 0.00000 0.00127 0.00603 0.00687 2.00811 A34 1.87983 -0.00028 0.00164 -0.02148 -0.02006 1.85977 A35 1.54078 0.00019 -0.00026 -0.00328 -0.00292 1.53786 A36 2.99211 -0.00002 0.00238 0.02106 0.02321 3.01532 A37 1.53776 0.00019 -0.00021 -0.00394 -0.00353 1.53423 A38 1.56772 -0.00023 0.00077 0.00406 0.00484 1.57256 A39 2.67803 -0.00053 -0.00053 -0.05976 -0.06039 2.61764 A40 1.56844 -0.00023 0.00071 0.00416 0.00488 1.57332 A41 1.63594 0.00011 -0.00231 0.00175 -0.00033 1.63561 A42 2.12456 -0.00028 -0.00075 0.00039 -0.00056 2.12400 A43 2.00868 0.00031 -0.00175 -0.02139 -0.02431 1.98437 A44 1.57644 -0.00008 -0.00082 -0.00171 -0.00259 1.57385 A45 2.14719 -0.00050 0.00209 -0.00667 -0.00439 2.14280 A46 2.35556 0.00027 0.00385 0.04512 0.04804 2.40359 A47 1.85596 0.00022 0.00595 0.04202 0.04870 1.90466 A48 1.67506 -0.00016 -0.00117 0.00584 0.00487 1.67993 A49 2.08693 0.00010 0.00039 0.00098 0.00110 2.08803 A50 2.13058 -0.00089 -0.00029 -0.00373 -0.00560 2.12497 A51 1.56481 0.00009 0.00083 0.00167 0.00256 1.56737 A52 2.05169 0.00039 0.00415 -0.02638 -0.02231 2.02938 A53 2.35099 0.00030 0.00440 0.04763 0.05136 2.40235 A54 1.77902 0.00095 0.00597 0.02358 0.03040 1.80942 A55 1.67447 -0.00016 -0.00114 0.00569 0.00475 1.67922 A56 2.08422 0.00012 0.00045 0.00049 0.00067 2.08489 A57 2.12919 -0.00090 -0.00026 -0.00408 -0.00591 2.12328 A58 1.56198 0.00009 0.00087 0.00095 0.00188 1.56385 A59 2.35052 0.00029 0.00433 0.04711 0.05075 2.40126 A60 2.05053 0.00040 0.00411 -0.02672 -0.02268 2.02785 A61 1.78161 0.00093 0.00588 0.02396 0.03070 1.81231 A62 1.63840 0.00010 -0.00232 0.00233 0.00023 1.63863 A63 2.00947 0.00031 -0.00182 -0.02127 -0.02426 1.98521 A64 2.12804 -0.00028 -0.00080 0.00115 0.00013 2.12817 A65 1.57996 -0.00010 -0.00088 -0.00091 -0.00185 1.57811 A66 2.35697 0.00025 0.00383 0.04551 0.04843 2.40540 A67 2.14864 -0.00051 0.00211 -0.00626 -0.00396 2.14468 A68 1.85410 0.00021 0.00600 0.04151 0.04824 1.90233 D1 -2.34578 -0.00019 0.00140 0.00549 0.00659 -2.33919 D2 0.79535 -0.00019 -0.00046 0.00334 0.00259 0.79794 D3 2.39954 -0.00018 0.00173 0.01607 0.01806 2.41760 D4 -0.74252 -0.00018 -0.00013 0.01392 0.01407 -0.72845 D5 0.68584 0.00019 0.00336 -0.01116 -0.00808 0.67776 D6 -2.45621 0.00019 0.00150 -0.01331 -0.01207 -2.46829 D7 -0.86215 0.00019 0.00374 -0.00328 0.00076 -0.86140 D8 2.27898 0.00019 0.00188 -0.00543 -0.00324 2.27574 D9 3.10590 -0.00008 0.00087 -0.00932 -0.00842 3.09748 D10 2.12911 -0.00009 -0.00060 0.01047 0.00981 2.13893 D11 -1.86950 0.00032 0.00618 0.05400 0.05978 -1.80973 D12 0.03845 -0.00036 -0.00033 0.00147 0.00109 0.03954 D13 -0.93834 -0.00037 -0.00181 0.02126 0.01932 -0.91902 D14 1.34623 0.00004 0.00497 0.06479 0.06929 1.41552 D15 3.09641 -0.00009 0.00112 -0.01221 -0.01114 3.08527 D16 -2.22496 -0.00003 0.00647 -0.03661 -0.03002 -2.25498 D17 1.79803 -0.00067 -0.00382 -0.07376 -0.07735 1.72068 D18 0.03842 -0.00034 -0.00033 0.00145 0.00106 0.03947 D19 1.00023 -0.00028 0.00502 -0.02295 -0.01782 0.98241 D20 -1.25996 -0.00092 -0.00527 -0.06010 -0.06515 -1.32511 D21 -3.10215 0.00008 -0.00107 0.01074 0.00973 -3.09243 D22 2.21925 0.00002 -0.00639 0.03523 0.02873 2.24798 D23 -1.80448 0.00066 0.00383 0.07185 0.07545 -1.72903 D24 -0.03750 0.00034 0.00035 -0.00119 -0.00079 -0.03829 D25 -0.99929 0.00028 -0.00497 0.02330 0.01822 -0.98107 D26 1.26017 0.00091 0.00524 0.05992 0.06494 1.32511 D27 -3.09966 0.00008 -0.00092 0.01097 0.01003 -3.08963 D28 1.87526 -0.00031 -0.00621 -0.05237 -0.05816 1.81710 D29 -2.12145 0.00008 0.00054 -0.00853 -0.00793 -2.12938 D30 -0.03943 0.00036 0.00032 -0.00175 -0.00138 -0.04081 D31 -1.34770 -0.00004 -0.00496 -0.06509 -0.06957 -1.41727 D32 0.93878 0.00035 0.00179 -0.02125 -0.01934 0.91944 D33 3.14133 -0.00001 -0.00190 -0.00222 -0.00412 3.13721 D34 0.00003 -0.00001 -0.00197 -0.00226 -0.00424 -0.00421 D35 0.00019 -0.00001 -0.00010 -0.00012 -0.00022 -0.00003 D36 -3.14111 -0.00001 -0.00017 -0.00017 -0.00033 -3.14145 D37 -3.14139 0.00001 0.00191 0.00222 0.00413 -3.13726 D38 -0.00006 0.00001 0.00202 0.00234 0.00437 0.00431 D39 -0.00025 0.00001 0.00011 0.00013 0.00023 -0.00002 D40 3.14108 0.00001 0.00022 0.00025 0.00046 3.14155 D41 -0.00025 0.00001 0.00001 -0.00001 0.00000 -0.00025 D42 -3.14135 0.00000 0.00001 0.00006 0.00007 -3.14128 D43 3.14103 0.00001 0.00009 0.00004 0.00013 3.14116 D44 -0.00007 0.00000 0.00008 0.00011 0.00019 0.00013 D45 0.00036 -0.00001 -0.00003 0.00000 -0.00003 0.00034 D46 3.14133 0.00000 0.00001 -0.00006 -0.00005 3.14128 D47 -3.14095 -0.00001 -0.00015 -0.00013 -0.00028 -3.14123 D48 0.00001 0.00000 -0.00012 -0.00018 -0.00030 -0.00029 D49 0.00036 0.00000 0.00007 0.00013 0.00020 0.00056 D50 -3.14136 0.00000 0.00003 0.00010 0.00014 -3.14123 D51 3.14145 0.00000 0.00008 0.00006 0.00014 3.14158 D52 -0.00027 0.00000 0.00004 0.00003 0.00007 -0.00020 D53 -0.00041 0.00000 -0.00006 -0.00013 -0.00019 -0.00060 D54 3.14131 0.00000 -0.00003 -0.00010 -0.00012 3.14118 D55 -3.14136 0.00000 -0.00010 -0.00007 -0.00017 -3.14153 D56 0.00035 0.00000 -0.00006 -0.00004 -0.00010 0.00025 D57 -0.03582 0.00031 0.00033 -0.00099 -0.00061 -0.03643 D58 0.86798 0.00034 0.00131 0.00818 0.00968 0.87766 D59 -0.81523 0.00025 0.00034 0.02035 0.02051 -0.79472 D60 -0.03930 0.00035 0.00027 -0.00178 -0.00146 -0.04077 D61 0.76574 0.00004 0.00020 -0.01851 -0.01866 0.74708 D62 -0.93046 0.00025 -0.00145 -0.01011 -0.01172 -0.94219 D63 0.03839 -0.00036 -0.00028 0.00151 0.00118 0.03957 D64 0.93083 -0.00026 0.00138 0.01005 0.01157 0.94241 D65 -0.76651 -0.00004 -0.00020 0.01831 0.01846 -0.74805 D66 0.03671 -0.00031 -0.00031 0.00124 0.00087 0.03758 D67 -0.86375 -0.00034 -0.00135 -0.00721 -0.00873 -0.87248 D68 0.81570 -0.00026 -0.00031 -0.02022 -0.02034 0.79536 D69 -0.00107 0.00000 0.00006 -0.00011 -0.00005 -0.00112 D70 -0.97513 0.00031 -0.00021 -0.01541 -0.01516 -0.99029 D71 0.93391 0.00002 -0.00199 0.00106 -0.00116 0.93275 D72 -0.04015 0.00034 -0.00227 -0.01424 -0.01627 -0.05643 D73 0.00110 0.00000 -0.00006 0.00012 0.00005 0.00116 D74 0.79920 -0.00053 -0.00300 -0.03996 -0.04644 0.75276 D75 -0.79489 0.00054 0.00286 0.04104 0.04740 -0.74749 D76 0.00321 0.00001 -0.00008 0.00096 0.00091 0.00411 D77 0.00109 0.00000 -0.00006 0.00012 0.00006 0.00114 D78 -0.79443 0.00059 0.00307 0.03905 0.04519 -0.74924 D79 0.79840 -0.00059 -0.00325 -0.03829 -0.04461 0.75379 D80 0.00289 -0.00001 -0.00012 0.00064 0.00052 0.00341 D81 -0.00107 0.00000 0.00006 -0.00011 -0.00005 -0.00112 D82 -0.93907 0.00000 0.00219 -0.00183 0.00060 -0.93847 D83 0.96984 -0.00030 0.00032 0.01453 0.01441 0.98425 D84 0.03185 -0.00031 0.00245 0.01281 0.01505 0.04690 Item Value Threshold Converged? Maximum Force 0.004690 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.252045 0.001800 NO RMS Displacement 0.035446 0.001200 NO Predicted change in Energy=-3.569671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 14:04:41 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.009180 -0.082071 -0.171888 2 7 0 0.004497 -0.051175 2.192793 3 6 0 1.174169 -0.052453 2.893155 4 6 0 -1.168969 -0.026450 2.886335 5 6 0 1.211070 -0.029274 4.296280 6 6 0 -1.213511 -0.002421 4.289207 7 6 0 -0.003157 -0.003435 5.009009 8 1 0 2.086616 -0.072358 2.304809 9 1 0 -2.078122 -0.026241 2.292565 10 1 0 2.167323 -0.031021 4.809797 11 1 0 -2.172509 0.017095 4.797208 12 1 0 -0.006141 0.015210 6.095105 13 47 0 -0.001981 0.070127 -4.530790 14 47 0 -1.450011 1.430867 -2.355503 15 47 0 -1.413354 -1.347888 -2.223749 16 47 0 1.466537 -1.300368 -2.230884 17 47 0 1.401083 1.477003 -2.359337 18 47 0 0.041247 -2.726589 -4.355520 19 47 0 3.521736 0.062924 -3.595365 20 47 0 -0.049234 2.896257 -4.350533 21 47 0 -3.522782 -0.058477 -3.581903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.364887 0.000000 3 C 3.279111 1.363321 0.000000 4 C 3.277783 1.363318 2.343293 0.000000 5 C 4.627294 2.425069 1.403801 2.766323 0.000000 6 C 4.626304 2.425051 2.766312 1.403785 2.424740 7 C 5.181509 2.816631 2.421846 2.421857 1.408190 8 H 3.232624 2.085238 1.085867 3.307433 2.175866 9 H 3.230089 2.085156 3.307385 1.085874 3.851450 10 H 5.429307 3.395135 2.158780 3.851049 1.085414 11 H 5.427846 3.395142 3.851040 2.158801 3.420773 12 H 6.267767 3.902891 3.413238 3.413225 2.172408 13 Ag 4.361573 6.724680 7.517534 7.508991 8.910586 14 Ag 3.030906 4.999903 6.052683 5.447901 7.311606 15 Ag 2.799291 4.816390 5.878448 5.283833 7.151023 16 Ag 2.801357 4.823584 5.281907 5.895311 6.654683 17 Ag 3.025399 5.000767 5.475345 6.031801 6.826581 18 Ag 4.949473 7.073867 7.808829 7.823033 9.137704 19 Ag 4.907064 6.773977 6.901107 8.001447 8.223487 20 Ag 5.131756 7.176723 7.915972 7.884687 9.214905 21 Ag 4.909533 6.766746 7.999235 6.883281 9.191081 6 7 8 9 10 6 C 0.000000 7 C 1.408216 0.000000 8 H 3.851437 3.418275 0.000000 9 H 2.175936 3.418343 4.165011 0.000000 10 H 3.420800 2.179778 2.506630 4.935614 0.000000 11 H 1.085413 2.179763 4.935605 2.506795 4.340117 12 H 2.172399 1.086260 4.330548 4.330604 2.525490 13 Ag 8.903113 9.540083 7.148982 7.132870 9.589718 14 Ag 6.801649 7.641116 6.040357 4.911438 8.158661 15 Ag 6.653482 7.490595 5.863839 4.752448 8.001636 16 Ag 7.167908 7.500539 4.739727 5.886391 7.188431 17 Ag 7.295748 7.645660 4.962331 6.000400 7.365986 18 Ag 9.150236 9.752535 7.455766 7.482021 9.787202 19 Ag 9.197463 9.298631 6.073708 8.126136 8.514107 20 Ag 9.187110 9.798539 7.593951 7.535790 9.868826 21 Ag 8.203063 9.284102 8.131353 6.049583 10.138968 11 12 13 14 15 11 H 0.000000 12 H 2.525409 0.000000 13 Ag 9.577346 10.626038 0.000000 14 Ag 7.326802 8.689167 2.946231 0.000000 15 Ag 7.192589 8.546439 3.053716 2.782118 0.000000 16 Ag 8.023243 8.556963 3.053584 3.997677 2.880292 17 Ag 8.131299 8.694522 2.943314 2.851470 3.989919 18 Ag 9.808208 10.804410 2.802536 4.848542 2.925941 19 Ag 10.142081 10.312779 3.645772 5.303470 5.312894 20 Ag 9.822374 10.835757 2.832267 2.844238 4.939311 21 Ag 8.487546 10.296440 3.648694 2.831710 2.820788 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.781111 0.000000 18 Ag 2.929101 4.848102 0.000000 19 Ag 2.818550 2.832765 4.524713 0.000000 20 Ag 4.939852 2.842985 5.623576 4.620593 0.000000 21 Ag 5.316093 5.300643 4.518806 7.045577 4.624584 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.265731 -0.010348 0.035156 2 7 0 4.627665 -0.009372 -0.082977 3 6 0 5.326595 -1.179875 -0.090861 4 6 0 5.320829 1.162665 -0.149973 5 6 0 6.727878 -1.219040 -0.165235 6 6 0 6.721897 1.204923 -0.226347 7 6 0 7.440209 -0.006288 -0.234633 8 1 0 4.738602 -2.091133 -0.036278 9 1 0 4.728234 2.072543 -0.141240 10 1 0 7.240291 -2.175880 -0.168801 11 1 0 7.229653 2.162844 -0.278242 12 1 0 8.524880 -0.005070 -0.293354 13 47 0 -2.095808 0.004673 0.043647 14 47 0 0.029041 1.430220 -1.416870 15 47 0 0.263181 1.432858 1.355377 16 47 0 0.251831 -1.447405 1.349186 17 47 0 0.021065 -1.421234 -1.422211 18 47 0 -1.817525 0.000935 2.832330 19 47 0 -1.163774 -3.519876 0.066552 20 47 0 -2.019888 0.011526 -2.787594 21 47 0 -1.139806 3.525631 0.087002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0824198 0.0668106 0.0583022 Leave Link 202 at Thu Jul 17 14:04:52 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3237.9375274747 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 Thu Jul 17 14:05:03 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= 42538 LenC2= 6804 LenP2D= 27782. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 271862 NUsed= 281222 NTot= 281254 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 14:05:29 2008, MaxMem= 1009254400 cpu: 60.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 14:05:40 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13408.7877192177 Leave Link 401 at Thu Jul 17 14:06:08 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281221 words used for storage of precomputed grid. IEnd= 625423 IEndB= 625423 NGot=1009254400 MDV=1008738338 LenX=1008738338 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29895561974 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29895561974 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-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=4.73D-04 MaxDP=1.27D-02 OVMax= 3.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 E= -1706.29956007418 Delta-E= -0.000604454443 Rises=F Damp=T DIIS: error= 7.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29956007418 IErMin= 2 ErrMin= 7.54D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 4.76D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: -0.990D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.983D+00 0.198D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=7.20D-03 DE=-6.04D-04 OVMax= 6.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 2.12D+00 E= -1706.30020089697 Delta-E= -0.000640822788 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30020089697 IErMin= 3 ErrMin= 3.45D-04 ErrMax= 3.45D-04 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: -0.645D+00 0.124D+01 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.123D+01 0.410D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=1.74D-03 DE=-6.41D-04 OVMax= 4.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 2.15D+00 6.27D-01 E= -1706.30026093483 Delta-E= -0.000060037862 Rises=F Damp=F DIIS: error= 9.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30026093483 IErMin= 4 ErrMin= 9.77D-05 ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.393D+00 0.228D+00 0.588D+00 Coeff: -0.209D+00 0.393D+00 0.228D+00 0.588D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=7.12D-04 DE=-6.00D-05 OVMax= 2.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 2.16D+00 6.74D-01 7.65D-01 E= -1706.30026513643 Delta-E= -0.000004201600 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30026513643 IErMin= 5 ErrMin= 5.54D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.736D-01 0.964D-01 0.370D+00 0.501D+00 Coeff: -0.411D-01 0.736D-01 0.964D-01 0.370D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=2.36D-04 DE=-4.20D-06 OVMax= 5.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 2.17D+00 6.88D-01 8.67D-01 8.87D-01 E= -1706.30026582226 Delta-E= -0.000000685832 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30026582226 IErMin= 6 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-01-0.793D-01 0.553D-02 0.123D+00 0.348D+00 0.563D+00 Coeff: 0.404D-01-0.793D-01 0.553D-02 0.123D+00 0.348D+00 0.563D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=1.16D-04 DE=-6.86D-07 OVMax= 4.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 2.17D+00 7.17D-01 8.91D-01 9.58D-01 CP: 9.58D-01 E= -1706.30026601081 Delta-E= -0.000000188546 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30026601081 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01-0.560D-01-0.615D-02 0.382D-01 0.138D+00 0.301D+00 Coeff-Com: 0.557D+00 Coeff: 0.290D-01-0.560D-01-0.615D-02 0.382D-01 0.138D+00 0.301D+00 Coeff: 0.557D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.17D-05 DE=-1.89D-07 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.43D-07 CP: 1.00D+00 2.17D+00 7.20D-01 9.08D-01 9.76D-01 CP: 9.52D-01 9.22D-01 E= -1706.30026602785 Delta-E= -0.000000017036 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30026602785 IErMin= 8 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-02-0.134D-01-0.407D-02-0.340D-02-0.278D-04 0.349D-01 Coeff-Com: 0.316D+00 0.663D+00 Coeff: 0.703D-02-0.134D-01-0.407D-02-0.340D-02-0.278D-04 0.349D-01 Coeff: 0.316D+00 0.663D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=1.46D-05 DE=-1.70D-08 OVMax= 7.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.82D-01 CP: 9.98D-01 1.03D+00 8.42D-01 E= -1706.30026603080 Delta-E= -0.000000002956 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30026603080 IErMin= 9 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.105D-02-0.697D-03-0.536D-02-0.191D-01-0.276D-01 Coeff-Com: 0.951D-01 0.393D+00 0.564D+00 Coeff: -0.488D-03 0.105D-02-0.697D-03-0.536D-02-0.191D-01-0.276D-01 Coeff: 0.951D-01 0.393D+00 0.564D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=6.75D-06 DE=-2.96D-09 OVMax= 2.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.75D-08 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.89D-01 CP: 9.99D-01 1.05D+00 9.04D-01 7.65D-01 E= -1706.30026603123 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30026603123 IErMin=10 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-03 0.196D-02-0.448D-05-0.284D-02-0.114D-01-0.191D-01 Coeff-Com: 0.186D-01 0.158D+00 0.314D+00 0.542D+00 Coeff: -0.992D-03 0.196D-02-0.448D-05-0.284D-02-0.114D-01-0.191D-01 Coeff: 0.186D-01 0.158D+00 0.314D+00 0.542D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=1.77D-06 DE=-4.31D-10 OVMax= 5.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.89D-01 CP: 1.01D+00 1.06D+00 9.12D-01 7.83D-01 6.61D-01 E= -1706.30026603352 Delta-E= -0.000000002286 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30026603352 IErMin=11 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-03 0.115D-02 0.738D-04-0.121D-02-0.503D-02-0.892D-02 Coeff-Com: -0.245D-02 0.499D-01 0.125D+00 0.341D+00 0.501D+00 Coeff: -0.587D-03 0.115D-02 0.738D-04-0.121D-02-0.503D-02-0.892D-02 Coeff: -0.245D-02 0.499D-01 0.125D+00 0.341D+00 0.501D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.01D-06 DE=-2.29D-09 OVMax= 1.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.89D-01 CP: 1.01D+00 1.06D+00 9.19D-01 7.72D-01 7.36D-01 CP: 6.26D-01 E= -1706.30026603222 Delta-E= 0.000000001301 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.30026603352 IErMin=12 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 5.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.426D-03 0.501D-04-0.339D-03-0.155D-02-0.290D-02 Coeff-Com: -0.334D-02 0.106D-01 0.336D-01 0.134D+00 0.301D+00 0.530D+00 Coeff: -0.219D-03 0.426D-03 0.501D-04-0.339D-03-0.155D-02-0.290D-02 Coeff: -0.334D-02 0.106D-01 0.336D-01 0.134D+00 0.301D+00 0.530D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.99D-09 MaxDP=2.91D-07 DE= 1.30D-09 OVMax= 6.18D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.83D-09 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.89D-01 CP: 1.01D+00 1.06D+00 9.21D-01 7.78D-01 7.31D-01 CP: 7.10D-01 6.64D-01 E= -1706.30026603098 Delta-E= 0.000000001242 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1706.30026603352 IErMin=13 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 8.75D-14 BMatP= 5.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04 0.254D-04 0.134D-04 0.247D-04 0.842D-04 0.499D-04 Coeff-Com: -0.121D-02-0.313D-02-0.285D-02 0.895D-02 0.608D-01 0.317D+00 Coeff-Com: 0.620D+00 Coeff: -0.136D-04 0.254D-04 0.134D-04 0.247D-04 0.842D-04 0.499D-04 Coeff: -0.121D-02-0.313D-02-0.285D-02 0.895D-02 0.608D-01 0.317D+00 Coeff: 0.620D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=8.11D-08 DE= 1.24D-09 OVMax= 3.65D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.69D-09 CP: 1.00D+00 2.17D+00 7.23D-01 9.13D-01 9.89D-01 CP: 1.01D+00 1.06D+00 9.21D-01 7.79D-01 7.39D-01 CP: 7.13D-01 7.84D-01 6.71D-01 E= -1706.30026603137 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 6.64D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1706.30026603352 IErMin=14 ErrMin= 6.64D-09 ErrMax= 6.64D-09 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 8.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.292D-04 0.806D-06 0.484D-04 0.186D-03 0.317D-03 Coeff-Com: -0.212D-03-0.263D-02-0.491D-02-0.942D-02 0.283D-02 0.108D+00 Coeff-Com: 0.311D+00 0.594D+00 Coeff: 0.147D-04-0.292D-04 0.806D-06 0.484D-04 0.186D-03 0.317D-03 Coeff: -0.212D-03-0.263D-02-0.491D-02-0.942D-02 0.283D-02 0.108D+00 Coeff: 0.311D+00 0.594D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=7.40D-10 MaxDP=2.08D-08 DE=-3.90D-10 OVMax= 6.48D-08 SCF Done: E(RB+HF-LYP) = -1706.30026603 A.U. after 14 cycles Convg = 0.7397D-09 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864979825889D+02 PE=-1.018556643635D+04 EE= 4.454830660259D+03 Leave Link 502 at Thu Jul 17 14:15:25 2008, MaxMem= 1009254400 cpu: 2177.5 (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= 42538 LenC2= 6804 LenP2D= 27782. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 14:16:00 2008, MaxMem= 1009254400 cpu: 98.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 14:16:11 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 14:18:50 2008, MaxMem= 1009254400 cpu: 589.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.35548110D+00-3.89448057D-03-2.61987483D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000056907 0.005107815 0.004375388 2 7 -0.000010380 0.000389187 0.004493331 3 6 -0.002106024 -0.000046894 -0.002809616 4 6 0.002121958 -0.000122413 -0.002801471 5 6 -0.000169155 0.000026901 0.001033027 6 6 0.000178584 0.000025910 0.001055395 7 6 -0.000016278 -0.000048938 -0.000785655 8 1 0.000033891 -0.000004237 0.000134662 9 1 -0.000037184 0.000003338 0.000137971 10 1 0.000000871 -0.000005917 0.000142551 11 1 -0.000005990 -0.000004664 0.000138241 12 1 0.000002009 -0.000004625 0.000164454 13 47 0.000030768 -0.002176256 -0.000113428 14 47 -0.002999272 -0.000344243 0.000148013 15 47 -0.001072310 -0.002955899 -0.006939387 16 47 0.001015033 -0.002990105 -0.006860414 17 47 0.003063191 -0.000151729 0.000184064 18 47 0.000010535 0.001824514 0.003045611 19 47 -0.000642449 0.000579191 0.002484451 20 47 -0.000021277 0.000316376 0.000230035 21 47 0.000680385 0.000582688 0.002542777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006939387 RMS 0.002026009 Leave Link 716 at Thu Jul 17 14:19:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003706112 RMS 0.000677887 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 25 26 27 Trust test= 1.44D+00 RLast= 4.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00229 0.00944 0.01012 0.01322 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02130 0.02160 0.02176 0.02300 0.02829 Eigenvalues --- 0.02849 0.03093 0.03577 0.04552 0.05237 Eigenvalues --- 0.05686 0.05943 0.06164 0.06247 0.06345 Eigenvalues --- 0.06510 0.06730 0.07111 0.07595 0.08300 Eigenvalues --- 0.08642 0.08777 0.09421 0.09900 0.10875 Eigenvalues --- 0.11690 0.12218 0.16000 0.16000 0.16000 Eigenvalues --- 0.16097 0.16563 0.22000 0.22130 0.25000 Eigenvalues --- 0.26808 0.35038 0.35077 0.35201 0.35262 Eigenvalues --- 0.36421 0.40792 0.42551 0.44570 0.46411 Eigenvalues --- 0.53625 0.835151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30786667D-03. Quartic linear search produced a step of 0.81331. Iteration 1 RMS(Cart)= 0.03554866 RMS(Int)= 0.00712927 Iteration 2 RMS(Cart)= 0.00677927 RMS(Int)= 0.00161290 Iteration 3 RMS(Cart)= 0.00002742 RMS(Int)= 0.00161224 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46899 0.00091 -0.01176 -0.01281 -0.02457 4.44442 R2 5.72758 -0.00044 0.02449 -0.01796 0.00665 5.73424 R3 5.28989 0.00371 -0.03266 0.04910 0.01655 5.30644 R4 5.29380 0.00367 -0.03263 0.04737 0.01489 5.30869 R5 5.71718 -0.00043 0.02295 -0.01734 0.00573 5.72291 R6 2.57630 -0.00249 -0.00467 -0.01654 -0.02119 2.55512 R7 2.57630 -0.00248 -0.00464 -0.01645 -0.02106 2.55523 R8 2.65280 0.00088 0.00189 0.00656 0.00845 2.66125 R9 2.05199 -0.00004 0.00062 0.00184 0.00247 2.05446 R10 2.65277 0.00088 0.00191 0.00663 0.00854 2.66131 R11 2.05200 -0.00004 0.00062 0.00183 0.00245 2.05446 R12 2.66109 -0.00052 -0.00085 -0.00282 -0.00370 2.65739 R13 2.05113 0.00007 0.00017 0.00059 0.00076 2.05189 R14 2.66114 -0.00054 -0.00089 -0.00294 -0.00386 2.65729 R15 2.05113 0.00007 0.00017 0.00059 0.00076 2.05190 R16 2.05273 0.00016 0.00081 0.00258 0.00339 2.05613 R17 5.56757 0.00095 -0.01805 -0.01916 -0.03687 5.53070 R18 5.77069 -0.00131 0.01673 -0.04012 -0.02306 5.74762 R19 5.77044 -0.00131 0.01716 -0.03920 -0.02174 5.74870 R20 5.56206 0.00099 -0.01890 -0.01871 -0.03730 5.52476 R21 5.29603 -0.00029 -0.04917 0.09660 0.04685 5.34287 R22 6.88951 0.00095 0.20374 0.08193 0.28138 7.17089 R23 5.35221 0.00024 -0.06092 0.04688 -0.01489 5.33732 R24 6.89503 0.00096 0.20478 0.08204 0.28247 7.17750 R25 5.25744 0.00085 -0.02500 -0.00122 -0.03042 5.22702 R26 5.38850 0.00118 0.01913 0.04376 0.06474 5.45323 R27 5.37483 -0.00002 0.01294 0.00771 0.02126 5.39609 R28 5.35116 -0.00157 0.00419 -0.01454 -0.00661 5.34454 R29 5.44296 0.00053 -0.00023 -0.02324 -0.02219 5.42078 R30 5.52923 -0.00182 0.03686 -0.00566 0.03170 5.56093 R31 5.33052 -0.00109 0.00627 0.00648 0.01598 5.34650 R32 5.25554 0.00089 -0.02515 -0.00048 -0.02976 5.22578 R33 5.53520 -0.00185 0.03790 -0.00576 0.03262 5.56782 R34 5.32629 -0.00102 0.00596 0.00796 0.01711 5.34340 R35 5.35315 -0.00155 0.00444 -0.01508 -0.00695 5.34620 R36 5.37246 -0.00001 0.01272 0.00831 0.02162 5.39408 A1 2.36444 -0.00011 -0.00243 0.00497 0.00269 2.36713 A2 2.40065 0.00036 0.00227 0.00022 0.00269 2.40334 A3 2.40632 0.00036 0.00318 -0.00018 0.00322 2.40954 A4 2.37049 -0.00012 -0.00146 0.00481 0.00352 2.37401 A5 1.50877 -0.00022 -0.00141 -0.00299 -0.00490 1.50387 A6 1.50760 -0.00022 -0.00166 -0.00302 -0.00519 1.50241 A7 2.10826 -0.00044 -0.00234 -0.00815 -0.01052 2.09774 A8 2.10670 -0.00044 -0.00262 -0.00816 -0.01081 2.09589 A9 2.06822 0.00089 0.00494 0.01628 0.02126 2.08948 A10 2.13650 -0.00007 -0.00204 -0.00642 -0.00843 2.12807 A11 2.02930 0.00017 0.00244 0.00839 0.01082 2.04012 A12 2.11738 -0.00010 -0.00040 -0.00197 -0.00239 2.11499 A13 2.13650 -0.00007 -0.00204 -0.00643 -0.00844 2.12805 A14 2.02917 0.00017 0.00241 0.00839 0.01079 2.03996 A15 2.11752 -0.00010 -0.00037 -0.00196 -0.00234 2.11517 A16 2.07547 -0.00030 -0.00132 -0.00450 -0.00584 2.06963 A17 2.08980 0.00028 -0.00017 0.00047 0.00032 2.09012 A18 2.11792 0.00002 0.00149 0.00402 0.00552 2.12344 A19 2.07548 -0.00031 -0.00133 -0.00451 -0.00586 2.06961 A20 2.08985 0.00028 -0.00021 0.00033 0.00013 2.08999 A21 2.11785 0.00003 0.00154 0.00418 0.00573 2.12358 A22 2.07421 -0.00013 0.00180 0.00558 0.00732 2.08153 A23 2.10452 0.00006 -0.00093 -0.00290 -0.00381 2.10071 A24 2.10446 0.00007 -0.00086 -0.00268 -0.00352 2.10094 A25 1.45811 0.00035 -0.00224 0.01073 0.00801 1.46612 A26 2.00678 0.00001 0.00537 0.00017 0.00445 2.01123 A27 1.86137 -0.00037 -0.01606 0.00055 -0.01586 1.84551 A28 1.45545 0.00035 -0.00256 0.01113 0.00809 1.46355 A29 1.82549 0.00005 -0.02493 -0.00339 -0.02836 1.79713 A30 1.99057 0.00009 0.00544 0.00425 0.00904 1.99961 A31 1.99098 0.00010 0.00551 0.00432 0.00920 2.00018 A32 1.82592 0.00004 -0.02493 -0.00366 -0.02863 1.79729 A33 2.00811 0.00001 0.00559 0.00009 0.00460 2.01271 A34 1.85977 -0.00038 -0.01631 0.00069 -0.01597 1.84380 A35 1.53786 0.00023 -0.00237 -0.00018 -0.00179 1.53607 A36 3.01532 -0.00015 0.01887 -0.00143 0.01667 3.03199 A37 1.53423 0.00024 -0.00287 0.00013 -0.00199 1.53224 A38 1.57256 -0.00031 0.00394 -0.00105 0.00299 1.57555 A39 2.61764 -0.00060 -0.04912 -0.01316 -0.06274 2.55490 A40 1.57332 -0.00031 0.00397 -0.00126 0.00280 1.57612 A41 1.63561 0.00012 -0.00027 0.00089 0.00100 1.63660 A42 2.12400 -0.00028 -0.00046 -0.00995 -0.01094 2.11306 A43 1.98437 0.00030 -0.01977 0.00477 -0.01785 1.96652 A44 1.57385 -0.00005 -0.00211 -0.00609 -0.00831 1.56554 A45 2.14280 -0.00054 -0.00357 0.00457 0.00120 2.14400 A46 2.40359 0.00027 0.03907 0.01582 0.05246 2.45606 A47 1.90466 0.00028 0.03961 0.03019 0.07119 1.97585 A48 1.67993 -0.00022 0.00396 -0.00760 -0.00324 1.67669 A49 2.08803 0.00011 0.00090 0.00919 0.00964 2.09768 A50 2.12497 -0.00117 -0.00456 -0.02373 -0.03141 2.09356 A51 1.56737 0.00006 0.00208 0.00626 0.00846 1.57584 A52 2.02938 0.00051 -0.01815 0.02485 0.00674 2.03611 A53 2.40235 0.00026 0.04177 0.02083 0.06072 2.46307 A54 1.80942 0.00116 0.02472 0.03622 0.06182 1.87124 A55 1.67922 -0.00022 0.00386 -0.00746 -0.00319 1.67603 A56 2.08489 0.00013 0.00055 0.00975 0.00985 2.09475 A57 2.12328 -0.00118 -0.00481 -0.02376 -0.03169 2.09159 A58 1.56385 0.00007 0.00153 0.00649 0.00811 1.57197 A59 2.40126 0.00025 0.04127 0.02022 0.05959 2.46086 A60 2.02785 0.00051 -0.01845 0.02468 0.00628 2.03413 A61 1.81231 0.00115 0.02497 0.03561 0.06150 1.87381 A62 1.63863 0.00011 0.00019 0.00070 0.00127 1.63990 A63 1.98521 0.00030 -0.01973 0.00462 -0.01796 1.96725 A64 2.12817 -0.00029 0.00011 -0.01040 -0.01082 2.11735 A65 1.57811 -0.00007 -0.00151 -0.00665 -0.00827 1.56984 A66 2.40540 0.00025 0.03939 0.01561 0.05265 2.45804 A67 2.14468 -0.00055 -0.00322 0.00450 0.00148 2.14615 A68 1.90233 0.00027 0.03923 0.03038 0.07100 1.97333 D1 -2.33919 -0.00017 0.00536 -0.00411 0.00062 -2.33857 D2 0.79794 -0.00015 0.00211 -0.01032 -0.00873 0.78922 D3 2.41760 -0.00025 0.01469 -0.00525 0.01013 2.42773 D4 -0.72845 -0.00023 0.01144 -0.01145 0.00078 -0.72767 D5 0.67776 0.00024 -0.00657 0.02643 0.01907 0.69684 D6 -2.46829 0.00026 -0.00982 0.02022 0.00972 -2.45856 D7 -0.86140 0.00015 0.00062 0.02542 0.02655 -0.83485 D8 2.27574 0.00017 -0.00263 0.01922 0.01720 2.29294 D9 3.09748 -0.00009 -0.00685 0.00441 -0.00261 3.09487 D10 2.13893 -0.00022 0.00798 -0.01344 -0.00559 2.13334 D11 -1.80973 0.00029 0.04862 0.03139 0.07920 -1.73052 D12 0.03954 -0.00040 0.00088 -0.01599 -0.01520 0.02434 D13 -0.91902 -0.00052 0.01572 -0.03385 -0.01818 -0.93720 D14 1.41552 -0.00002 0.05635 0.01099 0.06662 1.48213 D15 3.08527 -0.00010 -0.00906 0.00650 -0.00275 3.08252 D16 -2.25498 0.00000 -0.02441 0.02751 0.00309 -2.25188 D17 1.72068 -0.00065 -0.06291 -0.01765 -0.07903 1.64165 D18 0.03947 -0.00036 0.00086 -0.01527 -0.01444 0.02503 D19 0.98241 -0.00026 -0.01449 0.00574 -0.00860 0.97381 D20 -1.32511 -0.00091 -0.05299 -0.03942 -0.09073 -1.41584 D21 -3.09243 0.00010 0.00791 -0.00641 0.00170 -3.09073 D22 2.24798 -0.00001 0.02336 -0.02722 -0.00386 2.24412 D23 -1.72903 0.00064 0.06136 0.01742 0.07725 -1.65178 D24 -0.03829 0.00037 -0.00064 0.01539 0.01480 -0.02349 D25 -0.98107 0.00027 0.01481 -0.00542 0.00924 -0.97183 D26 1.32511 0.00091 0.05281 0.03922 0.09035 1.41546 D27 -3.08963 0.00009 0.00816 -0.00474 0.00358 -3.08605 D28 1.81710 -0.00028 -0.04730 -0.03164 -0.07816 1.73894 D29 -2.12938 0.00020 -0.00645 0.01304 0.00670 -2.12268 D30 -0.04081 0.00039 -0.00112 0.01590 0.01485 -0.02596 D31 -1.41727 0.00002 -0.05658 -0.01100 -0.06689 -1.48415 D32 0.91944 0.00051 -0.01573 0.03368 0.01797 0.93741 D33 3.13721 0.00001 -0.00335 -0.00661 -0.01001 3.12720 D34 -0.00421 0.00001 -0.00345 -0.00696 -0.01047 -0.01468 D35 -0.00003 0.00000 -0.00017 -0.00048 -0.00061 -0.00064 D36 -3.14145 -0.00001 -0.00027 -0.00083 -0.00107 3.14067 D37 -3.13726 -0.00001 0.00336 0.00667 0.01007 -3.12718 D38 0.00431 -0.00001 0.00355 0.00714 0.01075 0.01506 D39 -0.00002 0.00001 0.00019 0.00054 0.00069 0.00067 D40 3.14155 0.00000 0.00038 0.00102 0.00137 -3.14027 D41 -0.00025 0.00000 0.00000 0.00013 0.00011 -0.00013 D42 -3.14128 0.00000 0.00005 -0.00004 0.00000 -3.14129 D43 3.14116 0.00001 0.00010 0.00051 0.00060 -3.14143 D44 0.00013 0.00000 0.00016 0.00033 0.00048 0.00061 D45 0.00034 -0.00001 -0.00002 -0.00026 -0.00026 0.00007 D46 3.14128 0.00000 -0.00004 0.00003 0.00000 3.14128 D47 -3.14123 0.00000 -0.00022 -0.00076 -0.00097 3.14099 D48 -0.00029 0.00000 -0.00024 -0.00047 -0.00070 -0.00099 D49 0.00056 -0.00001 0.00016 0.00016 0.00031 0.00087 D50 -3.14123 0.00000 0.00011 0.00011 0.00023 -3.14100 D51 3.14158 0.00000 0.00011 0.00033 0.00043 -3.14117 D52 -0.00020 0.00000 0.00006 0.00029 0.00034 0.00015 D53 -0.00060 0.00001 -0.00015 -0.00010 -0.00024 -0.00084 D54 3.14118 0.00000 -0.00010 -0.00005 -0.00016 3.14103 D55 -3.14153 0.00000 -0.00013 -0.00039 -0.00051 3.14114 D56 0.00025 0.00000 -0.00008 -0.00035 -0.00043 -0.00018 D57 -0.03643 0.00033 -0.00050 0.01421 0.01388 -0.02255 D58 0.87766 0.00031 0.00788 0.01488 0.02319 0.90085 D59 -0.79472 0.00022 0.01668 0.01476 0.03168 -0.76304 D60 -0.04077 0.00039 -0.00119 0.01582 0.01475 -0.02602 D61 0.74708 0.00006 -0.01517 0.01002 -0.00595 0.74113 D62 -0.94219 0.00036 -0.00953 0.01151 0.00165 -0.94054 D63 0.03957 -0.00039 0.00096 -0.01595 -0.01513 0.02444 D64 0.94241 -0.00037 0.00941 -0.01202 -0.00231 0.94010 D65 -0.74805 -0.00006 0.01502 -0.01019 0.00560 -0.74245 D66 0.03758 -0.00033 0.00071 -0.01409 -0.01353 0.02405 D67 -0.87248 -0.00032 -0.00710 -0.01529 -0.02282 -0.89530 D68 0.79536 -0.00023 -0.01654 -0.01477 -0.03155 0.76381 D69 -0.00112 0.00000 -0.00004 0.00033 0.00029 -0.00083 D70 -0.99029 0.00042 -0.01233 0.00267 -0.00919 -0.99948 D71 0.93275 0.00005 -0.00095 -0.01149 -0.01287 0.91988 D72 -0.05643 0.00047 -0.01324 -0.00915 -0.02235 -0.07877 D73 0.00116 0.00000 0.00004 -0.00034 -0.00030 0.00086 D74 0.75276 -0.00069 -0.03777 -0.02271 -0.06923 0.68353 D75 -0.74749 0.00070 0.03855 0.02210 0.06944 -0.67805 D76 0.00411 0.00001 0.00074 -0.00026 0.00050 0.00462 D77 0.00114 0.00000 0.00005 -0.00033 -0.00028 0.00086 D78 -0.74924 0.00079 0.03676 0.02104 0.06550 -0.68374 D79 0.75379 -0.00080 -0.03628 -0.02192 -0.06597 0.68782 D80 0.00341 -0.00001 0.00043 -0.00056 -0.00019 0.00322 D81 -0.00112 0.00000 -0.00004 0.00033 0.00029 -0.00083 D82 -0.93847 -0.00003 0.00049 0.01276 0.01368 -0.92479 D83 0.98425 -0.00041 0.01172 -0.00193 0.00932 0.99357 D84 0.04690 -0.00044 0.01224 0.01051 0.02271 0.06961 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.312304 0.001800 NO RMS Displacement 0.041971 0.001200 NO Predicted change in Energy=-9.858556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 14:19:12 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.009857 -0.082856 -0.169848 2 7 0 0.004856 -0.058389 2.181906 3 6 0 1.172098 -0.048514 2.864293 4 6 0 -1.166512 -0.037987 2.857072 5 6 0 1.211826 -0.016567 4.271642 6 6 0 -1.214659 -0.005605 4.264181 7 6 0 -0.003559 0.005693 4.978631 8 1 0 2.085957 -0.066709 2.275676 9 1 0 -2.076736 -0.048355 2.262657 10 1 0 2.169301 -0.009267 4.783680 11 1 0 -2.175247 0.010328 4.770164 12 1 0 -0.006674 0.031115 6.066384 13 47 0 -0.002364 0.089947 -4.518570 14 47 0 -1.462998 1.417704 -2.357716 15 47 0 -1.411174 -1.345187 -2.236809 16 47 0 1.457104 -1.306161 -2.243688 17 47 0 1.422466 1.456445 -2.362221 18 47 0 0.033227 -2.734307 -4.391715 19 47 0 3.633334 0.052671 -3.432360 20 47 0 -0.042050 2.908144 -4.335926 21 47 0 -3.634366 -0.052881 -3.416639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.351887 0.000000 3 C 3.249307 1.352110 0.000000 4 C 3.247784 1.352172 2.338644 0.000000 5 C 4.601734 2.413611 1.408272 2.767301 0.000000 6 C 4.600655 2.413685 2.767334 1.408305 2.426521 7 C 5.149258 2.797471 2.419821 2.419789 1.406232 8 H 3.207965 2.083229 1.087171 3.304149 2.179565 9 H 3.205018 2.083182 3.304071 1.087173 3.853786 10 H 5.404262 3.384740 2.163331 3.852310 1.085816 11 H 5.402507 3.384767 3.852340 2.163285 3.423668 12 H 6.237295 3.885526 3.413097 3.413163 2.169819 13 Ag 4.352171 6.702122 7.476978 7.468045 8.874313 14 Ag 3.034427 4.994158 6.030166 5.422265 7.291104 15 Ag 2.808049 4.815188 5.863096 5.264623 7.141799 16 Ag 2.809237 4.822017 5.268242 5.874468 6.646258 17 Ag 3.028433 4.995340 5.444633 6.014744 6.798696 18 Ag 4.985470 7.097453 7.820496 7.826521 9.155816 19 Ag 4.877698 6.685669 6.761344 7.912250 8.075899 20 Ag 5.128838 7.161330 7.877762 7.853873 9.176947 21 Ag 4.880872 6.677400 7.908995 6.741659 9.088264 6 7 8 9 10 6 C 0.000000 7 C 1.406175 0.000000 8 H 3.853824 3.417205 0.000000 9 H 2.179703 3.417235 4.162754 0.000000 10 H 3.423607 2.181640 2.510046 4.938209 0.000000 11 H 1.085818 2.181675 4.938245 2.510127 4.344613 12 H 2.169911 1.088055 4.331067 4.331260 2.526228 13 Ag 8.866539 9.497575 7.109670 7.092756 9.552896 14 Ag 6.777684 7.612209 6.022199 4.886087 8.138143 15 Ag 6.640480 7.474545 5.850381 4.729687 7.993231 16 Ag 7.154169 7.484410 4.728250 5.863211 7.181438 17 Ag 7.280194 7.617502 4.926490 5.991521 7.332801 18 Ag 9.161200 9.762804 7.468861 7.479770 9.806963 19 Ag 9.096329 9.163731 5.915260 8.065254 8.345690 20 Ag 9.155698 9.756366 7.555888 7.511467 9.826931 21 Ag 8.053087 9.146952 8.069989 5.889026 10.046376 11 12 13 14 15 11 H 0.000000 12 H 2.526525 0.000000 13 Ag 9.539829 10.585118 0.000000 14 Ag 7.300321 8.660772 2.926719 0.000000 15 Ag 7.177666 8.532868 3.041511 2.766021 0.000000 16 Ag 8.007574 8.543316 3.042080 3.994927 2.868552 17 Ag 8.118233 8.666913 2.923577 2.885727 3.986776 18 Ag 9.815825 10.817624 2.827326 4.859532 2.942716 19 Ag 10.051011 10.172328 3.794673 5.384309 5.369397 20 Ag 9.791259 10.792896 2.824388 2.855489 4.936762 21 Ag 8.316055 10.153567 3.798169 2.828211 2.829246 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.765365 0.000000 18 Ag 2.946362 4.859140 0.000000 19 Ag 2.827604 2.829085 4.652782 0.000000 20 Ag 4.938146 2.854426 5.643229 4.741161 0.000000 21 Ag 5.373043 5.381580 4.646726 7.268484 4.745259 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.243057 -0.012522 0.041765 2 7 0 4.592630 -0.012542 -0.062538 3 6 0 5.272453 -1.181179 -0.080680 4 6 0 5.268554 1.157118 -0.120762 5 6 0 6.677842 -1.224128 -0.159847 6 6 0 6.673827 1.202033 -0.201475 7 6 0 7.385576 -0.010542 -0.221569 8 1 0 4.683358 -2.093554 -0.030880 9 1 0 4.676264 2.068589 -0.101835 10 1 0 7.187831 -2.182643 -0.172311 11 1 0 7.180485 2.161325 -0.246807 12 1 0 8.471843 -0.009929 -0.283919 13 47 0 -2.109000 0.006218 0.016460 14 47 0 0.007824 1.445560 -1.402353 15 47 0 0.222379 1.428545 1.355282 16 47 0 0.209672 -1.439978 1.353072 17 47 0 -0.002528 -1.440148 -1.404139 18 47 0 -1.886392 0.006200 2.835009 19 47 0 -1.027865 -3.630884 0.063198 20 47 0 -2.022077 0.009786 -2.806587 21 47 0 -0.997149 3.637524 0.075517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0800580 0.0676050 0.0577358 Leave Link 202 at Thu Jul 17 14:19:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3229.8012442351 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 Thu Jul 17 14:19:34 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= 42538 LenC2= 6814 LenP2D= 27761. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 271862 NUsed= 281208 NTot= 281240 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 14:19:59 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 14:20:10 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13423.8687996365 Leave Link 401 at Thu Jul 17 14:20:39 2008, MaxMem= 1009254400 cpu: 69.5 (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. Integral symmetry usage will be decided dynamically. 281207 words used for storage of precomputed grid. IEnd= 625409 IEndB= 625409 NGot=1009254400 MDV=1008738352 LenX=1008738352 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29962527776 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29962527776 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 6.34D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 GapD= 0.078 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.39D-04 MaxDP=1.35D-02 OVMax= 2.55D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-04 CP: 1.00D+00 E= -1706.30039771018 Delta-E= -0.000772432427 Rises=F Damp=T DIIS: error= 8.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30039771018 IErMin= 2 ErrMin= 8.01D-04 ErrMax= 8.01D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 6.34D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: -0.752D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.175D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=7.82D-03 DE=-7.72D-04 OVMax= 6.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 2.10D+00 E= -1706.30108621005 Delta-E= -0.000688499860 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30108621005 IErMin= 2 ErrMin= 8.01D-04 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.641D+00 0.122D+01 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.633D+00 0.121D+01 0.423D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=4.29D-03 DE=-6.88D-04 OVMax= 3.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.87D-05 CP: 1.00D+00 2.14D+00 5.38D-01 E= -1706.30128083808 Delta-E= -0.000194628034 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30128083808 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.246D+00 0.463D+00 0.202D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.246D+00 0.462D+00 0.202D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=5.38D-04 DE=-1.95D-04 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 2.15D+00 5.32D-01 8.73D-01 E= -1706.30128395019 Delta-E= -0.000003112108 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30128395019 IErMin= 5 ErrMin= 5.34D-05 ErrMax= 5.34D-05 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.770D-01 0.547D-01 0.338D+00 0.573D+00 Coeff: -0.427D-01 0.770D-01 0.547D-01 0.338D+00 0.573D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.92D-06 MaxDP=2.12D-04 DE=-3.11D-06 OVMax= 8.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 2.15D+00 5.61D-01 9.08D-01 8.97D-01 E= -1706.30128458215 Delta-E= -0.000000631960 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30128458215 IErMin= 6 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.417D-01-0.217D-02 0.126D+00 0.354D+00 0.543D+00 Coeff: 0.210D-01-0.417D-01-0.217D-02 0.126D+00 0.354D+00 0.543D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=8.46D-05 DE=-6.32D-07 OVMax= 3.49D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 2.15D+00 5.61D-01 9.52D-01 9.84D-01 CP: 8.47D-01 E= -1706.30128470822 Delta-E= -0.000000126076 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30128470822 IErMin= 7 ErrMin= 7.65D-06 ErrMax= 7.65D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01-0.392D-01-0.103D-01 0.351D-01 0.146D+00 0.339D+00 Coeff-Com: 0.509D+00 Coeff: 0.203D-01-0.392D-01-0.103D-01 0.351D-01 0.146D+00 0.339D+00 Coeff: 0.509D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=4.39D-05 DE=-1.26D-07 OVMax= 1.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-07 CP: 1.00D+00 2.15D+00 5.67D-01 9.65D-01 1.01D+00 CP: 8.87D-01 8.78D-01 E= -1706.30128472991 Delta-E= -0.000000021684 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30128472991 IErMin= 8 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-02-0.144D-01-0.584D-02-0.322D-02 0.980D-02 0.798D-01 Coeff-Com: 0.285D+00 0.641D+00 Coeff: 0.761D-02-0.144D-01-0.584D-02-0.322D-02 0.980D-02 0.798D-01 Coeff: 0.285D+00 0.641D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=1.88D-05 DE=-2.17D-08 OVMax= 9.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 2.15D+00 5.66D-01 9.76D-01 1.02D+00 CP: 9.17D-01 1.00D+00 9.19D-01 E= -1706.30128473449 Delta-E= -0.000000004583 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30128473449 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.551D-03-0.115D-02-0.608D-02-0.207D-01-0.208D-01 Coeff-Com: 0.559D-01 0.404D+00 0.589D+00 Coeff: 0.355D-03-0.551D-03-0.115D-02-0.608D-02-0.207D-01-0.208D-01 Coeff: 0.559D-01 0.404D+00 0.589D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=8.39D-06 DE=-4.58D-09 OVMax= 4.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 2.15D+00 5.67D-01 9.76D-01 1.03D+00 CP: 9.33D-01 1.01D+00 1.04D+00 6.80D-01 E= -1706.30128473308 Delta-E= 0.000000001408 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30128473449 IErMin=10 ErrMin= 5.08D-07 ErrMax= 5.08D-07 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 4.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03 0.126D-02 0.613D-04-0.320D-02-0.120D-01-0.201D-01 Coeff-Com: -0.603D-02 0.131D+00 0.321D+00 0.589D+00 Coeff: -0.631D-03 0.126D-02 0.613D-04-0.320D-02-0.120D-01-0.201D-01 Coeff: -0.603D-02 0.131D+00 0.321D+00 0.589D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=2.64D-06 DE= 1.41D-09 OVMax= 8.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 2.15D+00 5.67D-01 9.77D-01 1.03D+00 CP: 9.38D-01 1.03D+00 1.04D+00 7.56D-01 7.28D-01 E= -1706.30128473338 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.30128473449 IErMin=11 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.712D-03 0.156D-03-0.104D-02-0.416D-02-0.958D-02 Coeff-Com: -0.966D-02 0.297D-01 0.114D+00 0.312D+00 0.568D+00 Coeff: -0.364D-03 0.712D-03 0.156D-03-0.104D-02-0.416D-02-0.958D-02 Coeff: -0.966D-02 0.297D-01 0.114D+00 0.312D+00 0.568D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=5.43D-07 DE=-2.94D-10 OVMax= 2.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 2.15D+00 5.67D-01 9.77D-01 1.03D+00 CP: 9.38D-01 1.03D+00 1.05D+00 7.58D-01 7.57D-01 CP: 7.52D-01 E= -1706.30128473552 Delta-E= -0.000000002147 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30128473552 IErMin=12 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.223D-03 0.746D-04-0.186D-03-0.787D-03-0.263D-02 Coeff-Com: -0.471D-02-0.247D-03 0.206D-01 0.961D-01 0.271D+00 0.621D+00 Coeff: -0.115D-03 0.223D-03 0.746D-04-0.186D-03-0.787D-03-0.263D-02 Coeff: -0.471D-02-0.247D-03 0.206D-01 0.961D-01 0.271D+00 0.621D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=1.83D-07 DE=-2.15D-09 OVMax= 6.26D-07 SCF Done: E(RB+HF-LYP) = -1706.30128474 A.U. after 12 cycles Convg = 0.6407D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865263315639D+02 PE=-1.016932859862D+04 EE= 4.446699738087D+03 Leave Link 502 at Thu Jul 17 14:28:57 2008, MaxMem= 1009254400 cpu: 1943.6 (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= 42538 LenC2= 6814 LenP2D= 27761. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 14:29:30 2008, MaxMem= 1009254400 cpu: 90.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 14:29:41 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 14:32:19 2008, MaxMem= 1009254400 cpu: 585.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.28438805D+00-5.40374405D-03-2.64341706D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000061800 0.004556247 0.002432114 2 7 -0.000025732 0.000258954 -0.008178782 3 6 0.005094767 0.000064025 0.006457248 4 6 -0.005072240 0.000068870 0.006421746 5 6 0.001194144 -0.000105654 -0.003520143 6 6 -0.001217251 -0.000101498 -0.003582288 7 6 0.000030622 0.000076640 0.004093186 8 1 -0.001003404 0.000049161 0.000276066 9 1 0.000994552 0.000060052 0.000290133 10 1 -0.000500672 0.000002938 0.000271892 11 1 0.000504232 0.000001689 0.000286523 12 1 -0.000009730 -0.000030765 -0.000888174 13 47 0.000043498 -0.003913140 -0.001163866 14 47 -0.002023653 0.000790770 0.000533513 15 47 -0.001474122 -0.003588496 -0.006641686 16 47 0.001443778 -0.003603850 -0.006618981 17 47 0.002063160 0.000928462 0.000569994 18 47 -0.000008801 0.004172444 0.003561280 19 47 -0.001239690 0.000426055 0.002330592 20 47 -0.000003008 -0.000562445 0.000692511 21 47 0.001271347 0.000449542 0.002377123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178782 RMS 0.002723981 Leave Link 716 at Thu Jul 17 14:32:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005996303 RMS 0.000981355 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= 1.03D+00 RLast= 5.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00229 0.00954 0.01225 0.01379 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02132 0.02161 0.02196 0.02300 0.02843 Eigenvalues --- 0.02904 0.03079 0.03339 0.04259 0.05355 Eigenvalues --- 0.05478 0.05694 0.05935 0.06169 0.06371 Eigenvalues --- 0.06412 0.06765 0.07070 0.07417 0.08068 Eigenvalues --- 0.08286 0.08655 0.08804 0.09421 0.09960 Eigenvalues --- 0.10741 0.12220 0.16000 0.16000 0.16000 Eigenvalues --- 0.16085 0.16510 0.22000 0.22129 0.24998 Eigenvalues --- 0.27009 0.35038 0.35078 0.35201 0.35261 Eigenvalues --- 0.36387 0.40802 0.42570 0.44570 0.46498 Eigenvalues --- 0.53649 0.985521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01300838D-03. Quartic linear search produced a step of 0.30000. Iteration 1 RMS(Cart)= 0.02544915 RMS(Int)= 0.00113249 Iteration 2 RMS(Cart)= 0.00054597 RMS(Int)= 0.00080783 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00080783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44442 0.00193 -0.00737 0.00934 0.00196 4.44639 R2 5.73424 -0.00063 0.00200 -0.00371 -0.00164 5.73259 R3 5.30644 0.00344 0.00496 0.03036 0.03541 5.34186 R4 5.30869 0.00343 0.00447 0.03086 0.03545 5.34414 R5 5.72291 -0.00060 0.00172 -0.00425 -0.00246 5.72045 R6 2.55512 0.00600 -0.00636 0.00144 -0.00491 2.55021 R7 2.55523 0.00595 -0.00632 0.00142 -0.00489 2.55034 R8 2.66125 -0.00166 0.00253 -0.00001 0.00253 2.66377 R9 2.05446 -0.00099 0.00074 -0.00024 0.00050 2.05496 R10 2.66131 -0.00169 0.00256 -0.00002 0.00255 2.66386 R11 2.05446 -0.00099 0.00074 -0.00024 0.00050 2.05496 R12 2.65739 0.00150 -0.00111 0.00032 -0.00080 2.65659 R13 2.05189 -0.00031 0.00023 -0.00001 0.00022 2.05211 R14 2.65729 0.00153 -0.00116 0.00032 -0.00084 2.65644 R15 2.05190 -0.00031 0.00023 -0.00001 0.00022 2.05212 R16 2.05613 -0.00089 0.00102 -0.00015 0.00087 2.05699 R17 5.53070 0.00135 -0.01106 0.01788 0.00711 5.53781 R18 5.74762 -0.00104 -0.00692 0.01403 0.00722 5.75484 R19 5.74870 -0.00104 -0.00652 0.01424 0.00781 5.75651 R20 5.52476 0.00138 -0.01119 0.01773 0.00683 5.53159 R21 5.34287 -0.00189 0.01405 -0.06047 -0.04666 5.29622 R22 7.17089 0.00065 0.08442 0.08638 0.16883 7.33972 R23 5.33732 0.00000 -0.00447 -0.02966 -0.03450 5.30282 R24 7.17750 0.00065 0.08474 0.08664 0.16938 7.34688 R25 5.22702 0.00123 -0.00913 -0.00637 -0.01769 5.20933 R26 5.45323 0.00061 0.01942 0.01467 0.03489 5.48813 R27 5.39609 -0.00046 0.00638 0.00188 0.00856 5.40466 R28 5.34454 -0.00144 -0.00198 -0.01203 -0.01225 5.33229 R29 5.42078 0.00063 -0.00666 -0.00137 -0.00741 5.41336 R30 5.56093 -0.00228 0.00951 -0.01495 -0.00519 5.55573 R31 5.34650 -0.00125 0.00480 -0.01592 -0.00955 5.33695 R32 5.22578 0.00126 -0.00893 -0.00612 -0.01721 5.20857 R33 5.56782 -0.00232 0.00979 -0.01512 -0.00512 5.56270 R34 5.34340 -0.00120 0.00513 -0.01519 -0.00849 5.33490 R35 5.34620 -0.00143 -0.00209 -0.01201 -0.01238 5.33382 R36 5.39408 -0.00046 0.00649 0.00186 0.00864 5.40273 A1 2.36713 -0.00015 0.00081 -0.00171 -0.00082 2.36631 A2 2.40334 0.00030 0.00081 0.00546 0.00640 2.40974 A3 2.40954 0.00029 0.00097 0.00593 0.00703 2.41657 A4 2.37401 -0.00016 0.00106 -0.00120 -0.00006 2.37396 A5 1.50387 -0.00013 -0.00147 -0.00410 -0.00584 1.49804 A6 1.50241 -0.00012 -0.00156 -0.00419 -0.00601 1.49640 A7 2.09774 0.00154 -0.00316 0.00045 -0.00272 2.09502 A8 2.09589 0.00155 -0.00324 0.00034 -0.00292 2.09297 A9 2.08948 -0.00309 0.00638 -0.00077 0.00562 2.09509 A10 2.12807 0.00075 -0.00253 0.00016 -0.00236 2.12571 A11 2.04012 -0.00069 0.00325 -0.00009 0.00315 2.04327 A12 2.11499 -0.00006 -0.00072 -0.00007 -0.00079 2.11420 A13 2.12805 0.00076 -0.00253 0.00017 -0.00235 2.12570 A14 2.03996 -0.00069 0.00324 -0.00008 0.00315 2.04311 A15 2.11517 -0.00007 -0.00070 -0.00009 -0.00080 2.11437 A16 2.06963 0.00098 -0.00175 0.00031 -0.00145 2.06818 A17 2.09012 0.00000 0.00010 0.00039 0.00049 2.09060 A18 2.12344 -0.00098 0.00166 -0.00070 0.00097 2.12440 A19 2.06961 0.00099 -0.00176 0.00031 -0.00146 2.06815 A20 2.08999 0.00001 0.00004 0.00039 0.00043 2.09042 A21 2.12358 -0.00100 0.00172 -0.00070 0.00103 2.12461 A22 2.08153 -0.00040 0.00220 -0.00018 0.00201 2.08354 A23 2.10071 0.00021 -0.00114 0.00010 -0.00103 2.09967 A24 2.10094 0.00019 -0.00106 0.00008 -0.00097 2.09997 A25 1.46612 0.00027 0.00240 -0.00488 -0.00276 1.46336 A26 2.01123 0.00005 0.00133 -0.00334 -0.00252 2.00871 A27 1.84551 -0.00052 -0.00476 -0.01524 -0.01999 1.82553 A28 1.46355 0.00027 0.00243 -0.00507 -0.00292 1.46062 A29 1.79713 -0.00001 -0.00851 -0.01657 -0.02500 1.77214 A30 1.99961 0.00000 0.00271 -0.00295 -0.00066 1.99895 A31 2.00018 0.00000 0.00276 -0.00288 -0.00052 1.99965 A32 1.79729 -0.00002 -0.00859 -0.01667 -0.02518 1.77210 A33 2.01271 0.00005 0.00138 -0.00335 -0.00247 2.01024 A34 1.84380 -0.00052 -0.00479 -0.01534 -0.02012 1.82368 A35 1.53607 0.00023 -0.00054 -0.00140 -0.00186 1.53421 A36 3.03199 -0.00023 0.00500 -0.00228 0.00223 3.03422 A37 1.53224 0.00024 -0.00060 -0.00159 -0.00212 1.53012 A38 1.57555 -0.00035 0.00090 -0.00100 -0.00008 1.57547 A39 2.55490 -0.00071 -0.01882 -0.03342 -0.05207 2.50282 A40 1.57612 -0.00034 0.00084 -0.00084 0.00002 1.57614 A41 1.63660 0.00009 0.00030 0.00760 0.00807 1.64467 A42 2.11306 -0.00023 -0.00328 -0.00336 -0.00686 2.10620 A43 1.96652 0.00012 -0.00536 -0.00590 -0.01261 1.95392 A44 1.56554 0.00001 -0.00249 -0.00165 -0.00419 1.56135 A45 2.14400 -0.00062 0.00036 -0.00689 -0.00646 2.13754 A46 2.45606 0.00021 0.01574 0.01472 0.02892 2.48497 A47 1.97585 0.00022 0.02136 0.01918 0.04107 2.01692 A48 1.67669 -0.00022 -0.00097 0.00183 0.00105 1.67774 A49 2.09768 0.00003 0.00289 0.00282 0.00544 2.10312 A50 2.09356 -0.00121 -0.00942 -0.01633 -0.02686 2.06670 A51 1.57584 -0.00001 0.00254 0.00171 0.00430 1.58013 A52 2.03611 0.00023 0.00202 -0.00954 -0.00741 2.02870 A53 2.46307 0.00016 0.01822 0.01834 0.03543 2.49850 A54 1.87124 0.00103 0.01855 0.01602 0.03485 1.90609 A55 1.67603 -0.00022 -0.00096 0.00169 0.00092 1.67695 A56 2.09475 0.00004 0.00296 0.00272 0.00540 2.10014 A57 2.09159 -0.00121 -0.00951 -0.01655 -0.02716 2.06443 A58 1.57197 0.00000 0.00243 0.00137 0.00385 1.57581 A59 2.46086 0.00015 0.01788 0.01793 0.03465 2.49551 A60 2.03413 0.00024 0.00188 -0.00961 -0.00762 2.02651 A61 1.87381 0.00102 0.01845 0.01607 0.03483 1.90864 A62 1.63990 0.00008 0.00038 0.00775 0.00831 1.64821 A63 1.96725 0.00012 -0.00539 -0.00562 -0.01237 1.95488 A64 2.11735 -0.00024 -0.00325 -0.00319 -0.00666 2.11069 A65 1.56984 -0.00001 -0.00248 -0.00142 -0.00395 1.56589 A66 2.45804 0.00020 0.01579 0.01494 0.02925 2.48729 A67 2.14615 -0.00063 0.00044 -0.00682 -0.00631 2.13984 A68 1.97333 0.00021 0.02130 0.01884 0.04067 2.01401 D1 -2.33857 -0.00006 0.00019 -0.00478 -0.00487 -2.34344 D2 0.78922 -0.00005 -0.00262 -0.00361 -0.00647 0.78274 D3 2.42773 -0.00024 0.00304 -0.00213 0.00126 2.42899 D4 -0.72767 -0.00023 0.00023 -0.00096 -0.00034 -0.72801 D5 0.69684 0.00024 0.00572 -0.00278 0.00255 0.69939 D6 -2.45856 0.00025 0.00292 -0.00161 0.00095 -2.45761 D7 -0.83485 0.00005 0.00797 -0.00126 0.00694 -0.82790 D8 2.29294 0.00006 0.00516 -0.00009 0.00534 2.29828 D9 3.09487 -0.00005 -0.00078 -0.00478 -0.00572 3.08915 D10 2.13334 -0.00007 -0.00168 -0.00105 -0.00282 2.13052 D11 -1.73052 0.00017 0.02376 0.02010 0.04327 -1.68725 D12 0.02434 -0.00027 -0.00456 -0.00657 -0.01117 0.01317 D13 -0.93720 -0.00029 -0.00545 -0.00284 -0.00827 -0.94546 D14 1.48213 -0.00005 0.01999 0.01831 0.03782 1.51995 D15 3.08252 -0.00006 -0.00082 -0.00579 -0.00671 3.07581 D16 -2.25188 -0.00029 0.00093 -0.01999 -0.01913 -2.27101 D17 1.64165 -0.00047 -0.02371 -0.03006 -0.05268 1.58897 D18 0.02503 -0.00025 -0.00433 -0.00627 -0.01061 0.01442 D19 0.97381 -0.00048 -0.00258 -0.02046 -0.02303 0.95078 D20 -1.41584 -0.00066 -0.02722 -0.03054 -0.05658 -1.47242 D21 -3.09073 0.00005 0.00051 0.00509 0.00569 -3.08505 D22 2.24412 0.00028 -0.00116 0.01930 0.01821 2.26233 D23 -1.65178 0.00046 0.02317 0.02902 0.05108 -1.60069 D24 -0.02349 0.00025 0.00444 0.00633 0.01079 -0.01271 D25 -0.97183 0.00048 0.00277 0.02055 0.02331 -0.94852 D26 1.41546 0.00066 0.02711 0.03026 0.05619 1.47165 D27 -3.08605 0.00004 0.00107 0.00546 0.00667 -3.07938 D28 1.73894 -0.00016 -0.02345 -0.01944 -0.04234 1.69661 D29 -2.12268 0.00005 0.00201 0.00179 0.00387 -2.11880 D30 -0.02596 0.00027 0.00446 0.00651 0.01100 -0.01496 D31 -1.48415 0.00006 -0.02007 -0.01839 -0.03800 -1.52216 D32 0.93741 0.00028 0.00539 0.00284 0.00821 0.94562 D33 3.12720 0.00006 -0.00300 0.00140 -0.00161 3.12559 D34 -0.01468 0.00006 -0.00314 0.00165 -0.00151 -0.01620 D35 -0.00064 0.00000 -0.00018 0.00023 0.00006 -0.00058 D36 3.14067 0.00001 -0.00032 0.00047 0.00016 3.14082 D37 -3.12718 -0.00006 0.00302 -0.00141 0.00163 -3.12555 D38 0.01506 -0.00007 0.00323 -0.00177 0.00147 0.01653 D39 0.00067 0.00000 0.00021 -0.00023 -0.00004 0.00063 D40 -3.14027 -0.00002 0.00041 -0.00059 -0.00019 -3.14047 D41 -0.00013 0.00000 0.00003 -0.00005 -0.00003 -0.00016 D42 -3.14129 0.00000 0.00000 0.00005 0.00004 -3.14124 D43 -3.14143 0.00000 0.00018 -0.00031 -0.00013 -3.14156 D44 0.00061 0.00000 0.00014 -0.00021 -0.00006 0.00055 D45 0.00007 0.00000 -0.00008 0.00006 -0.00001 0.00006 D46 3.14128 -0.00001 0.00000 -0.00011 -0.00011 3.14117 D47 3.14099 0.00001 -0.00029 0.00044 0.00015 3.14114 D48 -0.00099 0.00001 -0.00021 0.00026 0.00005 -0.00093 D49 0.00087 -0.00001 0.00009 -0.00012 -0.00003 0.00084 D50 -3.14100 0.00000 0.00007 0.00006 0.00013 -3.14087 D51 -3.14117 -0.00001 0.00013 -0.00022 -0.00010 -3.14127 D52 0.00015 0.00000 0.00010 -0.00004 0.00006 0.00020 D53 -0.00084 0.00001 -0.00007 0.00011 0.00005 -0.00079 D54 3.14103 0.00000 -0.00005 -0.00006 -0.00011 3.14092 D55 3.14114 0.00001 -0.00015 0.00029 0.00014 3.14129 D56 -0.00018 0.00000 -0.00013 0.00012 -0.00001 -0.00019 D57 -0.02255 0.00023 0.00416 0.00600 0.01028 -0.01226 D58 0.90085 0.00016 0.00696 0.00535 0.01249 0.91334 D59 -0.76304 0.00013 0.00950 0.01567 0.02531 -0.73773 D60 -0.02602 0.00027 0.00442 0.00661 0.01106 -0.01496 D61 0.74113 -0.00001 -0.00178 -0.00317 -0.00508 0.73605 D62 -0.94054 0.00038 0.00050 0.00684 0.00724 -0.93329 D63 0.02444 -0.00027 -0.00454 -0.00667 -0.01124 0.01319 D64 0.94010 -0.00039 -0.00069 -0.00685 -0.00746 0.93264 D65 -0.74245 0.00001 0.00168 0.00303 0.00482 -0.73763 D66 0.02405 -0.00023 -0.00406 -0.00594 -0.01012 0.01393 D67 -0.89530 -0.00017 -0.00685 -0.00524 -0.01226 -0.90755 D68 0.76381 -0.00013 -0.00947 -0.01582 -0.02542 0.73839 D69 -0.00083 0.00000 0.00009 -0.00008 0.00000 -0.00083 D70 -0.99948 0.00043 -0.00276 -0.00250 -0.00512 -1.00460 D71 0.91988 0.00017 -0.00386 0.00023 -0.00378 0.91609 D72 -0.07877 0.00060 -0.00670 -0.00219 -0.00890 -0.08768 D73 0.00086 0.00000 -0.00009 0.00008 0.00000 0.00086 D74 0.68353 -0.00082 -0.02077 -0.02812 -0.05317 0.63036 D75 -0.67805 0.00083 0.02083 0.02888 0.05401 -0.62404 D76 0.00462 0.00001 0.00015 0.00068 0.00084 0.00546 D77 0.00086 0.00000 -0.00008 0.00009 0.00001 0.00087 D78 -0.68374 0.00091 0.01965 0.02502 0.04868 -0.63506 D79 0.68782 -0.00092 -0.01979 -0.02447 -0.04831 0.63951 D80 0.00322 -0.00001 -0.00006 0.00046 0.00036 0.00358 D81 -0.00083 0.00000 0.00009 -0.00008 0.00000 -0.00083 D82 -0.92479 -0.00016 0.00410 -0.00051 0.00374 -0.92105 D83 0.99357 -0.00041 0.00280 0.00229 0.00494 0.99851 D84 0.06961 -0.00057 0.00681 0.00186 0.00867 0.07829 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.192067 0.001800 NO RMS Displacement 0.025551 0.001200 NO Predicted change in Energy=-5.930635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 14:32:41 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.010804 -0.088559 -0.172896 2 7 0 0.005277 -0.059945 2.179850 3 6 0 1.171970 -0.047489 2.857976 4 6 0 -1.165954 -0.037985 2.850007 5 6 0 1.211924 -0.011023 4.266546 6 6 0 -1.215237 -0.001093 4.258316 7 6 0 -0.004031 0.012922 4.971657 8 1 0 2.086443 -0.067034 2.269862 9 1 0 -2.076415 -0.050462 2.255511 10 1 0 2.169322 -0.001618 4.778940 11 1 0 -2.176102 0.016169 4.763979 12 1 0 -0.007457 0.041931 6.059778 13 47 0 -0.002895 0.101389 -4.539387 14 47 0 -1.471663 1.399971 -2.361283 15 47 0 -1.409138 -1.354259 -2.263950 16 47 0 1.455229 -1.316272 -2.271451 17 47 0 1.432271 1.438253 -2.366475 18 47 0 0.031647 -2.699453 -4.445232 19 47 0 3.688706 0.045296 -3.333363 20 47 0 -0.041728 2.899620 -4.332592 21 47 0 -3.689284 -0.061095 -3.315001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.352926 0.000000 3 C 3.245948 1.349512 0.000000 4 C 3.244265 1.349583 2.337956 0.000000 5 C 4.599711 2.410952 1.409608 2.767961 0.000000 6 C 4.598529 2.411046 2.768007 1.409654 2.427195 7 C 5.145575 2.792773 2.419561 2.419515 1.405809 8 H 3.205591 2.083124 1.087438 3.303861 2.180520 9 H 3.202357 2.083088 3.303782 1.087438 3.854735 10 H 5.402541 3.382568 2.164930 3.853073 1.085932 11 H 5.400580 3.382593 3.853114 2.164861 3.424456 12 H 6.234067 3.881287 3.413295 3.413376 2.169188 13 Ag 4.370642 6.721178 7.491558 7.481662 8.890043 14 Ag 3.033557 4.993455 6.026989 5.414677 7.288392 15 Ag 2.826789 4.839749 5.882507 5.286234 7.163911 16 Ag 2.827998 4.847143 5.291603 5.893551 6.671452 17 Ag 3.027130 4.994995 5.437837 6.011800 6.793079 18 Ag 5.007001 7.131578 7.853031 7.857364 9.193247 19 Ag 4.851127 6.631307 6.683954 7.861852 7.993512 20 Ag 5.122015 7.153540 7.865289 7.841118 9.164532 21 Ag 4.854300 6.621418 7.857329 6.661461 9.027968 6 7 8 9 10 6 C 0.000000 7 C 1.405729 0.000000 8 H 3.854788 3.417041 0.000000 9 H 2.180663 3.417052 4.162916 0.000000 10 H 3.424368 2.181929 2.511298 4.939268 0.000000 11 H 1.085935 2.181979 4.939315 2.511333 4.345487 12 H 2.169297 1.088514 4.331253 4.331463 2.526027 13 Ag 8.881433 9.511455 7.124575 7.105855 9.568718 14 Ag 6.771103 7.605910 6.021606 4.876912 8.136585 15 Ag 6.663978 7.496500 5.867835 4.750860 8.014818 16 Ag 7.176276 7.507250 4.752110 5.879469 7.207375 17 Ag 7.277972 7.612011 4.918278 5.990818 7.326215 18 Ag 9.197153 9.799798 7.499621 7.507399 9.845472 19 Ag 9.037942 9.089043 5.828893 8.030024 8.253496 20 Ag 9.143028 9.741842 7.544704 7.499735 9.814578 21 Ag 7.967411 9.069469 8.034287 5.799316 9.991932 11 12 13 14 15 11 H 0.000000 12 H 2.526417 0.000000 13 Ag 9.554199 10.599333 0.000000 14 Ag 7.292497 8.654620 2.930483 0.000000 15 Ag 7.201256 8.555612 3.045332 2.756659 0.000000 16 Ag 8.028651 8.567003 3.046214 3.994088 2.864629 17 Ag 8.117023 8.661656 2.927192 2.904191 3.985254 18 Ag 9.851819 10.856885 2.802637 4.838188 2.939967 19 Ag 9.998188 10.094193 3.884013 5.423051 5.393553 20 Ag 9.778417 10.778169 2.806131 2.860020 4.923879 21 Ag 8.219831 10.072386 3.887800 2.821726 2.824190 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.756259 0.000000 18 Ag 2.943654 4.837726 0.000000 19 Ag 2.823109 2.822534 4.705739 0.000000 20 Ag 4.925741 2.859000 5.600687 4.802266 0.000000 21 Ag 5.397266 5.420155 4.699328 7.378780 4.806869 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.234409 -0.014827 -0.056312 2 7 0 -4.585375 -0.015957 0.039704 3 6 0 -5.260172 -1.184523 0.056593 4 6 0 -5.257329 1.153102 0.095867 5 6 0 -6.667023 -1.228705 0.132847 6 6 0 -6.664112 1.198145 0.173684 7 6 0 -7.373962 -0.015045 0.192568 8 1 0 -4.670752 -2.097097 0.008487 9 1 0 -4.665537 2.065234 0.078064 10 1 0 -7.176727 -2.187512 0.144627 11 1 0 -7.171289 2.157356 0.217744 12 1 0 -8.460810 -0.014899 0.252753 13 47 0 2.135688 0.008122 0.008732 14 47 0 -0.007692 1.454368 1.387870 15 47 0 -0.183766 1.426738 -1.363021 16 47 0 -0.168571 -1.437850 -1.362026 17 47 0 0.005295 -1.449793 1.388718 18 47 0 1.961391 0.009075 -2.788480 19 47 0 0.937073 -3.685674 -0.060187 20 47 0 2.009075 0.010688 2.812003 21 47 0 0.898647 3.692998 -0.071317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0792845 0.0680454 0.0572663 Leave Link 202 at Thu Jul 17 14:32:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3226.1043576268 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 Thu Jul 17 14:33:03 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= 42538 LenC2= 6816 LenP2D= 27744. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 271862 NUsed= 281222 NTot= 281254 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 14:33:29 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 14:33:40 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13429.6658453886 Leave Link 401 at Thu Jul 17 14:34:08 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281221 words used for storage of precomputed grid. IEnd= 625423 IEndB= 625423 NGot=1009254400 MDV=1008738338 LenX=1008738338 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.67386295518 DIIS: error= 1.48D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.67386295518 IErMin= 1 ErrMin= 1.48D-01 ErrMax= 1.48D-01 EMaxC= 1.00D-01 BMatC= 1.80D+00 BMatP= 1.80D+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 Recover alternate guess density for next cycle. RMSDP=2.82D-02 MaxDP=1.36D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-02 CP: 8.16D-01 E= -1704.39888071254 Delta-E= -3.725017757357 Rises=F Damp=F DIIS: error= 1.49D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.39888071254 IErMin= 1 ErrMin= 1.48D-01 ErrMax= 1.49D-01 EMaxC= 1.00D-01 BMatC= 4.06D+00 BMatP= 1.80D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.40D-02 MaxDP=1.11D+00 DE=-3.73D+00 OVMax= 3.46D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-02 CP: 7.74D-01 3.91D-01 E= -1703.37643228089 Delta-E= 1.022448431652 Rises=F Damp=F DIIS: error= 8.23D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.39888071254 IErMin= 3 ErrMin= 8.23D-02 ErrMax= 8.23D-02 EMaxC= 1.00D-01 BMatC= 3.19D+00 BMatP= 1.80D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: 0.000D+00 0.620D+00 0.380D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.29D-01 DE= 1.02D+00 OVMax= 4.01D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.27D-03 CP: 8.10D-01 3.21D-01 5.24D-01 E= -1706.17273319897 Delta-E= -2.796300918083 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.17273319897 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 1.80D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.416D-01 0.312D-01 0.103D+00 0.824D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.345D-01 0.258D-01 0.857D-01 0.854D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.29D-03 MaxDP=2.44D-01 DE=-2.80D+00 OVMax= 3.06D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.41D-03 CP: 8.11D-01 3.38D-01 5.85D-01 7.11D-01 E= -1706.07321429456 Delta-E= 0.099518904410 Rises=F Damp=F DIIS: error= 2.11D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.17273319897 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 2.11D-02 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 7.81D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.609D+00 0.391D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.609D+00 0.391D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.87D-03 MaxDP=1.77D-01 DE= 9.95D-02 OVMax= 2.00D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-03 CP: 8.07D-01 3.28D-01 5.78D-01 8.14D-01 4.58D-01 E= -1706.28648475249 Delta-E= -0.213270457931 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28648475249 IErMin= 6 ErrMin= 6.62D-03 ErrMax= 6.62D-03 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 7.81D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: -0.107D-02-0.198D-02-0.702D-02 0.333D+00 0.215D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.277D-01 0.000D+00 0.972D+00 Coeff: -0.997D-03-0.185D-02-0.656D-02 0.313D+00 0.201D+00 0.495D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.72D-04 MaxDP=2.29D-02 DE=-2.13D-01 OVMax= 5.09D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.02D-04 CP: 8.09D-01 3.26D-01 5.58D-01 8.66D-01 4.37D-01 CP: 5.31D-01 E= -1706.30041455596 Delta-E= -0.013929803466 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30041455596 IErMin= 7 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: -0.227D-03-0.573D-03-0.840D-02 0.119D+00 0.710D-01 0.327D+00 Coeff-Com: 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.621D-01 Coeff-En: 0.938D+00 Coeff: -0.219D-03-0.552D-03-0.809D-02 0.115D+00 0.684D-01 0.318D+00 Coeff: 0.508D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=9.96D-03 DE=-1.39D-02 OVMax= 2.26D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.36D-01 CP: 6.47D-01 6.27D-01 E= -1706.30206730825 Delta-E= -0.001652752289 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30206730825 IErMin= 8 ErrMin= 9.01D-04 ErrMax= 9.01D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: -0.224D-04 0.165D-03-0.362D-02 0.104D-01 0.173D-02 0.113D+00 Coeff-Com: 0.331D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.815D-01 0.919D+00 Coeff: -0.222D-04 0.164D-03-0.359D-02 0.103D-01 0.172D-02 0.112D+00 Coeff: 0.329D+00 0.550D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.91D-05 MaxDP=2.89D-03 DE=-1.65D-03 OVMax= 3.33D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.35D-05 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.49D-01 6.93D-01 6.73D-01 E= -1706.30224428595 Delta-E= -0.000176977701 Rises=F Damp=F DIIS: error= 8.34D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30224428595 IErMin= 9 ErrMin= 8.34D-05 ErrMax= 8.34D-05 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04 0.686D-04-0.136D-02 0.194D-02-0.151D-02 0.441D-01 Coeff-Com: 0.152D+00 0.275D+00 0.530D+00 Coeff: 0.388D-04 0.686D-04-0.136D-02 0.194D-02-0.151D-02 0.441D-01 Coeff: 0.152D+00 0.275D+00 0.530D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=6.82D-04 DE=-1.77D-04 OVMax= 1.19D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.03D-01 6.68D-01 6.89D-01 E= -1706.30224845435 Delta-E= -0.000004168404 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30224845435 IErMin=10 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 6.92D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05 0.337D-06-0.139D-03-0.209D-03-0.105D-02 0.660D-02 Coeff-Com: 0.348D-01 0.676D-01 0.313D+00 0.579D+00 Coeff: 0.173D-05 0.337D-06-0.139D-03-0.209D-03-0.105D-02 0.660D-02 Coeff: 0.348D-01 0.676D-01 0.313D+00 0.579D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=1.92D-04 DE=-4.17D-06 OVMax= 5.24D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.93D-06 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.48D-01 7.02D-01 6.70D-01 7.64D-01 7.91D-01 E= -1706.30224933488 Delta-E= -0.000000880523 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30224933488 IErMin=11 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05-0.449D-05 0.131D-04-0.338D-03-0.504D-03 0.928D-03 Coeff-Com: 0.108D-01 0.227D-01 0.151D+00 0.336D+00 0.480D+00 Coeff: -0.110D-05-0.449D-05 0.131D-04-0.338D-03-0.504D-03 0.928D-03 Coeff: 0.108D-01 0.227D-01 0.151D+00 0.336D+00 0.480D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=9.27D-05 DE=-8.81D-07 OVMax= 1.95D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.03D-01 6.72D-01 7.66D-01 8.28D-01 CP: 7.52D-01 E= -1706.30224942804 Delta-E= -0.000000093164 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30224942804 IErMin=12 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 6.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-06-0.191D-05 0.290D-04-0.231D-03-0.150D-03-0.430D-03 Coeff-Com: 0.142D-02 0.403D-02 0.393D-01 0.105D+00 0.275D+00 0.577D+00 Coeff: 0.373D-06-0.191D-05 0.290D-04-0.231D-03-0.150D-03-0.430D-03 Coeff: 0.142D-02 0.403D-02 0.393D-01 0.105D+00 0.275D+00 0.577D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.14D-05 DE=-9.32D-08 OVMax= 9.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.04D-01 6.73D-01 7.74D-01 8.27D-01 CP: 8.49D-01 7.15D-01 E= -1706.30224944207 Delta-E= -0.000000014034 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30224944207 IErMin=13 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-07-0.564D-06 0.163D-04-0.100D-03-0.132D-04-0.441D-03 Coeff-Com: -0.963D-03-0.139D-02-0.142D-02 0.949D-02 0.963D-01 0.374D+00 Coeff-Com: 0.525D+00 Coeff: 0.799D-07-0.564D-06 0.163D-04-0.100D-03-0.132D-04-0.441D-03 Coeff: -0.963D-03-0.139D-02-0.142D-02 0.949D-02 0.963D-01 0.374D+00 Coeff: 0.525D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.09D-05 DE=-1.40D-08 OVMax= 5.37D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.04D-01 6.74D-01 7.75D-01 8.41D-01 CP: 8.36D-01 8.00D-01 9.92D-01 E= -1706.30224944462 Delta-E= -0.000000002544 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.30224944462 IErMin=14 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06-0.243D-07 0.156D-05-0.236D-05 0.177D-04-0.122D-03 Coeff-Com: -0.722D-03-0.153D-02-0.780D-02-0.131D-01-0.576D-02 0.665D-01 Coeff-Com: 0.294D+00 0.668D+00 Coeff: -0.151D-06-0.243D-07 0.156D-05-0.236D-05 0.177D-04-0.122D-03 Coeff: -0.722D-03-0.153D-02-0.780D-02-0.131D-01-0.576D-02 0.665D-01 Coeff: 0.294D+00 0.668D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.46D-06 DE=-2.54D-09 OVMax= 3.47D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.04D-01 6.74D-01 7.76D-01 8.43D-01 CP: 8.53D-01 8.32D-01 1.12D+00 8.40D-01 E= -1706.30224944476 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.30224944476 IErMin=15 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-07 0.133D-06-0.125D-05 0.148D-04 0.115D-04-0.437D-05 Coeff-Com: -0.244D-03-0.578D-03-0.374D-02-0.782D-02-0.145D-01-0.198D-01 Coeff-Com: 0.698D-01 0.342D+00 0.635D+00 Coeff: -0.440D-07 0.133D-06-0.125D-05 0.148D-04 0.115D-04-0.437D-05 Coeff: -0.244D-03-0.578D-03-0.374D-02-0.782D-02-0.145D-01-0.198D-01 Coeff: 0.698D-01 0.342D+00 0.635D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=1.74D-06 DE=-1.43D-10 OVMax= 1.11D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.04D-01 6.74D-01 7.76D-01 8.45D-01 CP: 8.59D-01 8.36D-01 1.16D+00 9.31D-01 8.81D-01 E= -1706.30224944403 Delta-E= 0.000000000727 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1706.30224944476 IErMin=16 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-07 0.381D-07-0.522D-06 0.494D-05 0.200D-05 0.961D-05 Coeff-Com: 0.102D-04-0.339D-05-0.287D-03-0.908D-03-0.400D-02-0.145D-01 Coeff-Com: -0.967D-02 0.367D-01 0.196D+00 0.797D+00 Coeff: -0.205D-07 0.381D-07-0.522D-06 0.494D-05 0.200D-05 0.961D-05 Coeff: 0.102D-04-0.339D-05-0.287D-03-0.908D-03-0.400D-02-0.145D-01 Coeff: -0.967D-02 0.367D-01 0.196D+00 0.797D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=6.67D-07 DE= 7.27D-10 OVMax= 3.91D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 8.09D-01 3.26D-01 5.59D-01 8.61D-01 4.35D-01 CP: 6.47D-01 7.04D-01 6.74D-01 7.76D-01 8.45D-01 CP: 8.59D-01 8.37D-01 1.18D+00 9.62D-01 9.38D-01 CP: 1.04D+00 E= -1706.30224944328 Delta-E= 0.000000000753 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1706.30224944476 IErMin=17 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-09-0.935D-08-0.121D-06 0.115D-05-0.427D-06 0.598D-05 Coeff-Com: 0.406D-04 0.802D-04 0.405D-03 0.650D-03-0.302D-03-0.618D-02 Coeff-Com: -0.158D-01-0.258D-01 0.311D-01 0.475D+00 0.541D+00 Coeff: 0.496D-09-0.935D-08-0.121D-06 0.115D-05-0.427D-06 0.598D-05 Coeff: 0.406D-04 0.802D-04 0.405D-03 0.650D-03-0.302D-03-0.618D-02 Coeff: -0.158D-01-0.258D-01 0.311D-01 0.475D+00 0.541D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.96D-09 MaxDP=2.10D-07 DE= 7.53D-10 OVMax= 9.58D-07 SCF Done: E(RB+HF-LYP) = -1706.30224944 A.U. after 17 cycles Convg = 0.6964D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865281656231D+02 PE=-1.016193540085D+04 EE= 4.443000628155D+03 Leave Link 502 at Thu Jul 17 14:46:25 2008, MaxMem= 1009254400 cpu: 2896.8 (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= 42538 LenC2= 6816 LenP2D= 27744. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 14:46:59 2008, MaxMem= 1009254400 cpu: 93.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 14:47:10 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 14:49:47 2008, MaxMem= 1009254400 cpu: 584.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.24433815D+00-6.89070626D-03 2.48505824D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000056990 0.003696728 0.000854277 2 7 -0.000021874 0.000142345 -0.011656650 3 6 0.006766705 0.000140582 0.008956240 4 6 -0.006754152 0.000161323 0.008906646 5 6 0.001459295 -0.000149848 -0.004726778 6 6 -0.001487823 -0.000143666 -0.004809820 7 6 0.000041387 0.000127547 0.005241650 8 1 -0.001268692 0.000046653 0.000248505 9 1 0.001259313 0.000054070 0.000264058 10 1 -0.000610025 0.000002529 0.000255786 11 1 0.000616473 -0.000001245 0.000276269 12 1 -0.000011707 -0.000044832 -0.001150828 13 47 0.000037972 -0.003460407 -0.001144865 14 47 -0.001245961 0.001398827 0.000732084 15 47 -0.001092557 -0.003588594 -0.005571951 16 47 0.001081418 -0.003587306 -0.005571352 17 47 0.001278879 0.001496024 0.000765023 18 47 0.000008209 0.003101968 0.003433114 19 47 -0.000962980 0.000411960 0.001906293 20 47 -0.000006574 -0.000239473 0.000857022 21 47 0.000969686 0.000434816 0.001935276 ------------------------------------------------------------------- Cartesian Forces: Max 0.011656650 RMS 0.003157239 Leave Link 716 at Thu Jul 17 14:49:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007960303 RMS 0.001137967 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= 1.63D+00 RLast= 3.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00168 0.00229 0.00789 0.01169 0.01355 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02122 0.02143 0.02161 0.02266 0.02318 Eigenvalues --- 0.02841 0.02923 0.03164 0.03197 0.04037 Eigenvalues --- 0.05436 0.05665 0.05934 0.06186 0.06463 Eigenvalues --- 0.06481 0.06732 0.06889 0.07051 0.07723 Eigenvalues --- 0.08336 0.08672 0.08740 0.09415 0.10063 Eigenvalues --- 0.10664 0.12279 0.16000 0.16000 0.16000 Eigenvalues --- 0.16091 0.16458 0.22000 0.22122 0.24997 Eigenvalues --- 0.26422 0.35038 0.35078 0.35201 0.35248 Eigenvalues --- 0.36334 0.40806 0.42534 0.44570 0.46533 Eigenvalues --- 0.53656 0.905121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72155563D-03. Quartic linear search produced a step of 1.57223. Iteration 1 RMS(Cart)= 0.03627741 RMS(Int)= 0.00242074 Iteration 2 RMS(Cart)= 0.00140135 RMS(Int)= 0.00157702 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00157702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44639 0.00181 0.00309 0.02724 0.03033 4.47671 R2 5.73259 -0.00085 -0.00259 -0.04295 -0.04574 5.68685 R3 5.34186 0.00266 0.05568 0.09565 0.15195 5.49380 R4 5.34414 0.00265 0.05574 0.09604 0.15254 5.49668 R5 5.72045 -0.00082 -0.00387 -0.04116 -0.04527 5.67518 R6 2.55021 0.00796 -0.00772 0.00798 0.00027 2.55047 R7 2.55034 0.00790 -0.00769 0.00791 0.00022 2.55057 R8 2.66377 -0.00245 0.00397 -0.00324 0.00073 2.66450 R9 2.05496 -0.00120 0.00079 -0.00146 -0.00067 2.05429 R10 2.66386 -0.00248 0.00401 -0.00326 0.00075 2.66461 R11 2.05496 -0.00120 0.00079 -0.00146 -0.00067 2.05429 R12 2.65659 0.00195 -0.00126 0.00160 0.00034 2.65694 R13 2.05211 -0.00042 0.00035 -0.00034 0.00001 2.05212 R14 2.65644 0.00200 -0.00133 0.00166 0.00033 2.65677 R15 2.05212 -0.00042 0.00035 -0.00034 0.00001 2.05213 R16 2.05699 -0.00115 0.00136 -0.00154 -0.00018 2.05682 R17 5.53781 0.00124 0.01118 0.04001 0.05181 5.58962 R18 5.75484 -0.00091 0.01135 -0.02327 -0.01156 5.74329 R19 5.75651 -0.00092 0.01228 -0.02321 -0.01065 5.74586 R20 5.53159 0.00127 0.01074 0.04102 0.05238 5.58398 R21 5.29622 -0.00117 -0.07335 0.02597 -0.04769 5.24853 R22 7.33972 0.00055 0.26543 -0.09766 0.16413 7.50385 R23 5.30282 0.00039 -0.05424 0.07097 0.01667 5.31949 R24 7.34688 0.00056 0.26630 -0.09841 0.16417 7.51104 R25 5.20933 0.00152 -0.02781 0.04444 0.01264 5.22197 R26 5.48813 0.00036 0.05486 0.00401 0.05991 5.54803 R27 5.40466 -0.00055 0.01346 -0.01878 -0.00491 5.39974 R28 5.33229 -0.00111 -0.01927 -0.03152 -0.04772 5.28457 R29 5.41336 0.00057 -0.01166 -0.01090 -0.02243 5.39093 R30 5.55573 -0.00208 -0.00817 -0.09758 -0.10515 5.45058 R31 5.33695 -0.00090 -0.01502 -0.04532 -0.05713 5.27981 R32 5.20857 0.00155 -0.02705 0.04512 0.01415 5.22272 R33 5.56270 -0.00212 -0.00804 -0.09990 -0.10742 5.45528 R34 5.33490 -0.00086 -0.01336 -0.04345 -0.05360 5.28130 R35 5.33382 -0.00111 -0.01946 -0.03246 -0.04897 5.28484 R36 5.40273 -0.00054 0.01359 -0.01828 -0.00427 5.39846 A1 2.36631 -0.00023 -0.00129 -0.00017 -0.00108 2.36523 A2 2.40974 0.00018 0.01006 0.00342 0.01356 2.42330 A3 2.41657 0.00018 0.01105 0.00254 0.01369 2.43027 A4 2.37396 -0.00024 -0.00009 -0.00095 -0.00064 2.37332 A5 1.49804 0.00006 -0.00918 -0.00119 -0.01122 1.48682 A6 1.49640 0.00007 -0.00945 -0.00099 -0.01127 1.48513 A7 2.09502 0.00205 -0.00428 0.00418 -0.00011 2.09491 A8 2.09297 0.00206 -0.00459 0.00449 -0.00010 2.09287 A9 2.09509 -0.00411 0.00883 -0.00863 0.00021 2.09530 A10 2.12571 0.00100 -0.00370 0.00357 -0.00014 2.12557 A11 2.04327 -0.00099 0.00495 -0.00430 0.00065 2.04392 A12 2.11420 -0.00001 -0.00124 0.00073 -0.00051 2.11369 A13 2.12570 0.00101 -0.00370 0.00356 -0.00014 2.12556 A14 2.04311 -0.00098 0.00496 -0.00422 0.00074 2.04385 A15 2.11437 -0.00002 -0.00125 0.00066 -0.00060 2.11378 A16 2.06818 0.00130 -0.00229 0.00233 0.00004 2.06821 A17 2.09060 -0.00012 0.00077 0.00090 0.00167 2.09227 A18 2.12440 -0.00118 0.00152 -0.00322 -0.00171 2.12270 A19 2.06815 0.00131 -0.00229 0.00234 0.00005 2.06820 A20 2.09042 -0.00011 0.00068 0.00096 0.00164 2.09207 A21 2.12461 -0.00120 0.00161 -0.00330 -0.00169 2.12292 A22 2.08354 -0.00050 0.00315 -0.00316 -0.00001 2.08352 A23 2.09967 0.00026 -0.00163 0.00164 0.00001 2.09969 A24 2.09997 0.00023 -0.00153 0.00153 0.00000 2.09998 A25 1.46336 0.00028 -0.00434 0.00411 -0.00096 1.46240 A26 2.00871 0.00007 -0.00396 -0.01222 -0.01719 1.99152 A27 1.82553 -0.00047 -0.03143 -0.00157 -0.03250 1.79303 A28 1.46062 0.00029 -0.00460 0.00442 -0.00094 1.45969 A29 1.77214 0.00001 -0.03930 0.00551 -0.03365 1.73849 A30 1.99895 0.00000 -0.00103 -0.00794 -0.00993 1.98903 A31 1.99965 0.00000 -0.00082 -0.00793 -0.00967 1.98998 A32 1.77210 0.00000 -0.03959 0.00529 -0.03413 1.73797 A33 2.01024 0.00006 -0.00389 -0.01276 -0.01765 1.99259 A34 1.82368 -0.00047 -0.03164 -0.00127 -0.03242 1.79126 A35 1.53421 0.00020 -0.00293 -0.00423 -0.00831 1.52590 A36 3.03422 -0.00027 0.00351 -0.03361 -0.03123 3.00299 A37 1.53012 0.00022 -0.00333 -0.00349 -0.00800 1.52213 A38 1.57547 -0.00033 -0.00013 -0.00641 -0.00663 1.56884 A39 2.50282 -0.00061 -0.08187 0.00637 -0.07441 2.42841 A40 1.57614 -0.00033 0.00003 -0.00627 -0.00634 1.56981 A41 1.64467 -0.00004 0.01269 0.00596 0.01903 1.66371 A42 2.10620 -0.00021 -0.01079 -0.00734 -0.01918 2.08703 A43 1.95392 0.00000 -0.01982 0.01415 -0.00817 1.94575 A44 1.56135 0.00003 -0.00659 -0.00105 -0.00774 1.55361 A45 2.13754 -0.00051 -0.01016 -0.00279 -0.01266 2.12487 A46 2.48497 0.00017 0.04547 -0.01908 0.02235 2.50732 A47 2.01692 0.00024 0.06458 -0.00787 0.05764 2.07456 A48 1.67774 -0.00030 0.00165 -0.00848 -0.00670 1.67104 A49 2.10312 -0.00004 0.00856 0.00262 0.00998 2.11309 A50 2.06670 -0.00114 -0.04222 -0.02246 -0.06520 2.00150 A51 1.58013 -0.00003 0.00676 0.00118 0.00805 1.58818 A52 2.02870 0.00028 -0.01166 0.02356 0.01202 2.04072 A53 2.49850 0.00008 0.05570 -0.01391 0.03912 2.53761 A54 1.90609 0.00100 0.05480 0.01181 0.06712 1.97322 A55 1.67695 -0.00030 0.00144 -0.00856 -0.00698 1.66997 A56 2.10014 -0.00003 0.00849 0.00325 0.01051 2.11065 A57 2.06443 -0.00114 -0.04270 -0.02244 -0.06565 1.99879 A58 1.57581 -0.00002 0.00605 0.00156 0.00769 1.58350 A59 2.49551 0.00007 0.05448 -0.01404 0.03769 2.53321 A60 2.02651 0.00029 -0.01197 0.02379 0.01194 2.03845 A61 1.90864 0.00099 0.05476 0.01117 0.06647 1.97511 A62 1.64821 -0.00005 0.01306 0.00543 0.01889 1.66710 A63 1.95488 0.00000 -0.01944 0.01454 -0.00739 1.94750 A64 2.11069 -0.00022 -0.01047 -0.00809 -0.01961 2.09108 A65 1.56589 0.00001 -0.00621 -0.00169 -0.00800 1.55789 A66 2.48729 0.00016 0.04598 -0.01929 0.02278 2.51007 A67 2.13984 -0.00052 -0.00993 -0.00316 -0.01282 2.12702 A68 2.01401 0.00023 0.06395 -0.00772 0.05717 2.07118 D1 -2.34344 0.00003 -0.00766 -0.01046 -0.01903 -2.36247 D2 0.78274 0.00004 -0.01018 -0.00774 -0.01882 0.76392 D3 2.42899 -0.00022 0.00199 -0.02370 -0.02049 2.40850 D4 -0.72801 -0.00021 -0.00053 -0.02099 -0.02029 -0.74829 D5 0.69939 0.00022 0.00401 0.01527 0.01807 0.71746 D6 -2.45761 0.00022 0.00149 0.01798 0.01827 -2.43934 D7 -0.82790 -0.00003 0.01092 0.00374 0.01554 -0.81237 D8 2.29828 -0.00002 0.00840 0.00646 0.01574 2.31402 D9 3.08915 -0.00005 -0.00899 0.00401 -0.00531 3.08385 D10 2.13052 -0.00009 -0.00443 -0.01743 -0.02153 2.10899 D11 -1.68725 0.00006 0.06803 -0.02129 0.04505 -1.64220 D12 0.01317 -0.00018 -0.01756 -0.01323 -0.03053 -0.01736 D13 -0.94546 -0.00023 -0.01300 -0.03466 -0.04675 -0.99222 D14 1.51995 -0.00008 0.05946 -0.03853 0.01983 1.53978 D15 3.07581 -0.00006 -0.01056 0.00607 -0.00463 3.07118 D16 -2.27101 -0.00020 -0.03007 0.01903 -0.01135 -2.28236 D17 1.58897 -0.00031 -0.08282 0.02675 -0.05371 1.53526 D18 0.01442 -0.00017 -0.01669 -0.01289 -0.02957 -0.01515 D19 0.95078 -0.00031 -0.03620 0.00007 -0.03629 0.91449 D20 -1.47242 -0.00042 -0.08895 0.00779 -0.07865 -1.55107 D21 -3.08505 0.00006 0.00894 -0.00535 0.00370 -3.08135 D22 2.26233 0.00019 0.02863 -0.01830 0.01061 2.27294 D23 -1.60069 0.00031 0.08031 -0.02612 0.05182 -1.54888 D24 -0.01271 0.00017 0.01696 0.01264 0.02960 0.01690 D25 -0.94852 0.00031 0.03665 -0.00031 0.03651 -0.91201 D26 1.47165 0.00042 0.08834 -0.00813 0.07772 1.54937 D27 -3.07938 0.00004 0.01048 -0.00508 0.00570 -3.07368 D28 1.69661 -0.00005 -0.06656 0.02017 -0.04481 1.65180 D29 -2.11880 0.00008 0.00609 0.01612 0.02185 -2.09695 D30 -0.01496 0.00018 0.01729 0.01353 0.03054 0.01558 D31 -1.52216 0.00009 -0.05975 0.03878 -0.01997 -1.54213 D32 0.94562 0.00022 0.01290 0.03473 0.04669 0.99231 D33 3.12559 0.00006 -0.00254 0.00291 0.00037 3.12595 D34 -0.01620 0.00006 -0.00238 0.00337 0.00099 -0.01520 D35 -0.00058 0.00000 0.00009 0.00007 0.00017 -0.00041 D36 3.14082 0.00000 0.00025 0.00054 0.00079 -3.14157 D37 -3.12555 -0.00006 0.00256 -0.00293 -0.00037 -3.12592 D38 0.01653 -0.00007 0.00232 -0.00358 -0.00126 0.01527 D39 0.00063 0.00000 -0.00006 -0.00010 -0.00017 0.00047 D40 -3.14047 -0.00001 -0.00031 -0.00076 -0.00106 -3.14153 D41 -0.00016 0.00000 -0.00004 0.00013 0.00009 -0.00007 D42 -3.14124 0.00000 0.00007 0.00007 0.00013 -3.14111 D43 -3.14156 0.00000 -0.00021 -0.00036 -0.00056 3.14107 D44 0.00055 0.00000 -0.00010 -0.00042 -0.00052 0.00003 D45 0.00006 0.00000 -0.00002 -0.00007 -0.00009 -0.00003 D46 3.14117 0.00000 -0.00017 -0.00007 -0.00024 3.14093 D47 3.14114 0.00001 0.00024 0.00061 0.00085 -3.14120 D48 -0.00093 0.00001 0.00009 0.00061 0.00070 -0.00024 D49 0.00084 0.00000 -0.00004 -0.00029 -0.00034 0.00050 D50 -3.14087 0.00000 0.00020 -0.00018 0.00002 -3.14085 D51 -3.14127 0.00000 -0.00015 -0.00023 -0.00039 3.14153 D52 0.00020 0.00000 0.00009 -0.00012 -0.00003 0.00017 D53 -0.00079 0.00000 0.00007 0.00027 0.00034 -0.00046 D54 3.14092 0.00000 -0.00017 0.00016 -0.00002 3.14090 D55 3.14129 0.00000 0.00023 0.00026 0.00049 -3.14141 D56 -0.00019 0.00000 -0.00002 0.00015 0.00013 -0.00005 D57 -0.01226 0.00016 0.01617 0.01206 0.02891 0.01665 D58 0.91334 0.00004 0.01963 -0.00416 0.01618 0.92952 D59 -0.73773 0.00002 0.03979 0.00511 0.04573 -0.69200 D60 -0.01496 0.00018 0.01739 0.01360 0.03040 0.01544 D61 0.73605 -0.00001 -0.00799 0.01897 0.01088 0.74694 D62 -0.93329 0.00035 0.01138 0.02555 0.03631 -0.89699 D63 0.01319 -0.00019 -0.01768 -0.01333 -0.03043 -0.01723 D64 0.93264 -0.00036 -0.01173 -0.02547 -0.03658 0.89606 D65 -0.73763 0.00001 0.00759 -0.01895 -0.01127 -0.74890 D66 0.01393 -0.00016 -0.01590 -0.01230 -0.02887 -0.01494 D67 -0.90755 -0.00006 -0.01927 0.00279 -0.01715 -0.92471 D68 0.73839 -0.00002 -0.03997 -0.00558 -0.04637 0.69202 D69 -0.00083 0.00000 0.00000 0.00007 0.00004 -0.00078 D70 -1.00460 0.00042 -0.00805 0.01710 0.00932 -0.99528 D71 0.91609 0.00015 -0.00595 -0.00244 -0.00860 0.90749 D72 -0.08768 0.00057 -0.01399 0.01459 0.00067 -0.08700 D73 0.00086 0.00000 0.00000 -0.00008 -0.00005 0.00081 D74 0.63036 -0.00080 -0.08359 0.00488 -0.08590 0.54447 D75 -0.62404 0.00081 0.08491 -0.00516 0.08693 -0.53711 D76 0.00546 0.00001 0.00132 -0.00020 0.00109 0.00654 D77 0.00087 0.00000 0.00001 -0.00008 -0.00004 0.00083 D78 -0.63506 0.00094 0.07654 -0.01162 0.07310 -0.56196 D79 0.63951 -0.00094 -0.07596 0.01150 -0.07273 0.56678 D80 0.00358 -0.00001 0.00057 -0.00004 0.00040 0.00398 D81 -0.00083 0.00000 0.00000 0.00007 0.00004 -0.00078 D82 -0.92105 -0.00014 0.00588 0.00312 0.00915 -0.91190 D83 0.99851 -0.00040 0.00776 -0.01609 -0.00864 0.98987 D84 0.07829 -0.00055 0.01364 -0.01303 0.00047 0.07875 Item Value Threshold Converged? Maximum Force 0.007960 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.211987 0.001800 NO RMS Displacement 0.036346 0.001200 NO Predicted change in Energy=-1.751007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 14:50:09 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011111 -0.083762 -0.185468 2 7 0 0.005226 -0.051263 2.183278 3 6 0 1.172025 -0.039281 2.861511 4 6 0 -1.166251 -0.026962 2.853163 5 6 0 1.211777 -0.001104 4.270427 6 6 0 -1.215665 0.011749 4.261814 7 6 0 -0.004407 0.024978 4.975426 8 1 0 2.086589 -0.059960 2.274233 9 1 0 -2.076710 -0.038110 2.259287 10 1 0 2.168241 0.008035 4.784577 11 1 0 -2.175735 0.031141 4.768916 12 1 0 -0.007970 0.055350 6.063416 13 47 0 -0.003669 0.119446 -4.591777 14 47 0 -1.487286 1.364793 -2.356341 15 47 0 -1.402252 -1.397242 -2.360084 16 47 0 1.450239 -1.359025 -2.367953 17 47 0 1.448330 1.404714 -2.362137 18 47 0 0.032658 -2.656840 -4.521975 19 47 0 3.722846 0.024328 -3.223637 20 47 0 -0.043420 2.916016 -4.273061 21 47 0 -3.721990 -0.087737 -3.202823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.368975 0.000000 3 C 3.260947 1.349653 0.000000 4 C 3.259246 1.349702 2.338323 0.000000 5 C 4.615563 2.411322 1.409993 2.768451 0.000000 6 C 4.614370 2.411402 2.768486 1.410049 2.427491 7 C 5.162062 2.793205 2.420074 2.420037 1.405990 8 H 3.218432 2.083368 1.087084 3.304121 2.180264 9 H 3.215262 2.083365 3.304081 1.087083 3.854893 10 H 5.418762 3.383624 2.166303 3.853624 1.085936 11 H 5.416772 3.383623 3.853653 2.166228 3.424145 12 H 6.250461 3.881625 3.413728 3.413813 2.169281 13 Ag 4.411018 6.777211 7.547116 7.536589 8.945977 14 Ag 3.009352 4.984069 6.022403 5.401757 7.284550 15 Ag 2.907195 4.943156 5.977960 5.395490 7.262646 16 Ag 2.908716 4.950960 5.400595 5.990031 6.780037 17 Ag 3.003173 4.986303 5.426598 6.007087 6.784039 18 Ag 5.042469 7.193761 7.916163 7.921256 9.260107 19 Ag 4.797826 6.562099 6.598466 7.799577 7.903613 20 Ag 5.070509 7.105731 7.817493 7.791337 9.114619 21 Ag 4.800051 6.550080 7.792937 6.573466 8.955390 6 7 8 9 10 6 C 0.000000 7 C 1.405903 0.000000 8 H 3.854932 3.417005 0.000000 9 H 2.180367 3.416992 4.163384 0.000000 10 H 3.424049 2.181079 2.512592 4.939517 0.000000 11 H 1.085939 2.181135 4.939549 2.512536 4.344065 12 H 2.169378 1.088420 4.331095 4.331261 2.524591 13 Ag 8.936812 9.567670 7.179378 7.159568 9.625260 14 Ag 6.760509 7.599266 6.020359 4.859998 8.136116 15 Ag 6.772710 7.601736 5.952918 4.862173 8.109834 16 Ag 7.275980 7.612928 4.862346 5.966200 7.317313 17 Ag 7.274198 7.606179 4.903935 5.988758 7.317412 18 Ag 9.264698 9.868847 7.559819 7.569194 9.913334 19 Ag 8.967777 9.006500 5.736812 7.981304 8.157730 20 Ag 9.091370 9.689898 7.500695 7.452026 9.766709 21 Ag 7.874793 8.984257 7.983640 5.704739 9.924845 11 12 13 14 15 11 H 0.000000 12 H 2.524980 0.000000 13 Ag 9.609800 10.655387 0.000000 14 Ag 7.281612 8.648429 2.957902 0.000000 15 Ag 7.311716 8.660797 3.039216 2.763347 0.000000 16 Ag 8.124971 8.672648 3.040579 4.006042 2.852758 17 Ag 8.116186 8.656301 2.954913 2.935893 3.997097 18 Ag 9.920831 10.927403 2.777401 4.813910 2.884324 19 Ag 9.933489 10.008461 3.970866 5.449268 5.388248 20 Ag 9.727621 10.725084 2.814953 2.857421 4.910204 21 Ag 8.121185 9.983867 3.974673 2.796476 2.793957 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.763746 0.000000 18 Ag 2.886810 4.813029 0.000000 19 Ag 2.794746 2.796618 4.742556 0.000000 20 Ag 4.912884 2.856743 5.578931 4.862912 0.000000 21 Ag 5.391209 5.446685 4.736859 7.445709 4.868246 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.223813 -0.017084 -0.086427 2 7 0 -4.592201 -0.020187 -0.033759 3 6 0 -5.266226 -1.189482 -0.031777 4 6 0 -5.265945 1.148430 0.012036 5 6 0 -6.674617 -1.234830 0.017810 6 6 0 -6.674378 1.192233 0.063359 7 6 0 -7.383614 -0.021661 0.066287 8 1 0 -4.675953 -2.101560 -0.069783 9 1 0 -4.675371 2.061095 0.008144 10 1 0 -7.185325 -2.193180 0.018396 11 1 0 -7.184649 2.150118 0.100012 12 1 0 -8.471311 -0.022435 0.105933 13 47 0 2.183991 0.010863 0.079576 14 47 0 -0.045911 1.469491 1.363757 15 47 0 -0.065434 1.421684 -1.399107 16 47 0 -0.047270 -1.431016 -1.399471 17 47 0 -0.029515 -1.466356 1.363992 18 47 0 2.090635 0.011684 -2.696255 19 47 0 0.828121 -3.718948 -0.054233 20 47 0 1.889006 0.011789 2.879030 21 47 0 0.780333 3.726599 -0.065600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0786280 0.0682518 0.0569893 Leave Link 202 at Thu Jul 17 14:50:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3221.9881907198 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 Thu Jul 17 14:50:31 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= 42538 LenC2= 6820 LenP2D= 27740. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 271862 NUsed= 281222 NTot= 281254 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 14:50:57 2008, MaxMem= 1009254400 cpu: 60.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 14:51:08 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13434.1715483245 Leave Link 401 at Thu Jul 17 14:51:36 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 281221 words used for storage of precomputed grid. IEnd= 625423 IEndB= 625423 NGot=1009254400 MDV=1008738338 LenX=1008738338 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30127054828 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30127054828 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-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=7.36D-04 MaxDP=1.73D-02 OVMax= 1.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.68D-04 CP: 1.00D+00 E= -1706.30262947646 Delta-E= -0.001358928180 Rises=F Damp=T DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30262947646 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.947D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.935D+00 0.193D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.20D-04 MaxDP=1.16D-02 DE=-1.36D-03 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 1.00D+00 2.01D+00 E= -1706.30386519308 Delta-E= -0.001235716620 Rises=F Damp=F DIIS: error= 8.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30386519308 IErMin= 3 ErrMin= 8.38D-04 ErrMax= 8.38D-04 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03 Coeff-Com: -0.659D+00 0.127D+01 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.654D+00 0.126D+01 0.391D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.82D-03 DE=-1.24D-03 OVMax= 9.87D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.88D-05 CP: 1.00D+00 2.08D+00 4.75D-01 E= -1706.30412724357 Delta-E= -0.000262050496 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30412724357 IErMin= 4 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.319D+00 0.607D+00 0.249D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D+00 0.606D+00 0.249D+00 0.464D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=7.62D-04 DE=-2.62D-04 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 2.08D+00 5.14D-01 7.35D-01 E= -1706.30414236035 Delta-E= -0.000015116778 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30414236035 IErMin= 5 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D-01 BMatC= 9.40D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-01 0.170D+00 0.966D-01 0.259D+00 0.566D+00 Coeff: -0.912D-01 0.170D+00 0.966D-01 0.259D+00 0.566D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=2.74D-04 DE=-1.51D-05 OVMax= 5.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.38D-06 CP: 1.00D+00 2.09D+00 5.14D-01 7.10D-01 7.15D-01 E= -1706.30414337245 Delta-E= -0.000001012102 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30414337245 IErMin= 6 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 9.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.864D-02 0.208D-01 0.829D-01 0.329D+00 0.564D+00 Coeff: -0.561D-02 0.864D-02 0.208D-01 0.829D-01 0.329D+00 0.564D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.24D-04 DE=-1.01D-06 OVMax= 1.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 2.09D+00 5.17D-01 7.23D-01 7.69D-01 CP: 8.94D-01 E= -1706.30414352268 Delta-E= -0.000000150223 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30414352268 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.225D-01-0.424D-02 0.856D-02 0.104D+00 0.321D+00 Coeff-Com: 0.582D+00 Coeff: 0.115D-01-0.225D-01-0.424D-02 0.856D-02 0.104D+00 0.321D+00 Coeff: 0.582D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.90D-05 DE=-1.50D-07 OVMax= 8.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.90D-07 CP: 1.00D+00 2.09D+00 5.20D-01 7.32D-01 7.99D-01 CP: 8.81D-01 8.39D-01 E= -1706.30414354506 Delta-E= -0.000000022382 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30414354506 IErMin= 8 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-02-0.127D-01-0.368D-02 0.672D-03 0.355D-01 0.136D+00 Coeff-Com: 0.318D+00 0.519D+00 Coeff: 0.658D-02-0.127D-01-0.368D-02 0.672D-03 0.355D-01 0.136D+00 Coeff: 0.318D+00 0.519D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.17D-05 DE=-2.24D-08 OVMax= 4.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 2.09D+00 5.19D-01 7.36D-01 7.96D-01 CP: 8.99D-01 8.56D-01 9.62D-01 E= -1706.30414354814 Delta-E= -0.000000003087 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30414354814 IErMin= 9 ErrMin= 6.38D-07 ErrMax= 6.38D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.736D-03-0.404D-03-0.966D-03-0.371D-02-0.736D-02 Coeff-Com: 0.851D-02 0.221D+00 0.783D+00 Coeff: 0.399D-03-0.736D-03-0.404D-03-0.966D-03-0.371D-02-0.736D-02 Coeff: 0.851D-02 0.221D+00 0.783D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=6.37D-06 DE=-3.09D-09 OVMax= 3.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 2.09D+00 5.20D-01 7.36D-01 7.99D-01 CP: 9.07D-01 8.91D-01 1.05D+00 1.00D+00 E= -1706.30414354995 Delta-E= -0.000000001801 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30414354995 IErMin=10 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03 0.119D-02 0.203D-03-0.874D-03-0.725D-02-0.233D-01 Coeff-Com: -0.368D-01 0.824D-01 0.498D+00 0.487D+00 Coeff: -0.600D-03 0.119D-02 0.203D-03-0.874D-03-0.725D-02-0.233D-01 Coeff: -0.368D-01 0.824D-01 0.498D+00 0.487D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.95D-06 DE=-1.80D-09 OVMax= 8.89D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 2.09D+00 5.20D-01 7.36D-01 8.00D-01 CP: 9.10D-01 9.03D-01 1.10D+00 1.08D+00 6.95D-01 E= -1706.30414354909 Delta-E= 0.000000000853 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30414354995 IErMin=11 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-03 0.815D-03 0.197D-03-0.236D-03-0.314D-02-0.118D-01 Coeff-Com: -0.233D-01 0.105D-02 0.109D+00 0.221D+00 0.706D+00 Coeff: -0.417D-03 0.815D-03 0.197D-03-0.236D-03-0.314D-02-0.118D-01 Coeff: -0.233D-01 0.105D-02 0.109D+00 0.221D+00 0.706D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=9.28D-07 DE= 8.53D-10 OVMax= 4.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 2.09D+00 5.20D-01 7.36D-01 8.00D-01 CP: 9.11D-01 9.08D-01 1.12D+00 1.10D+00 7.42D-01 CP: 9.02D-01 E= -1706.30414354727 Delta-E= 0.000000001827 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.30414354995 IErMin=12 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-04 0.167D-03 0.502D-04 0.168D-04-0.353D-03-0.177D-02 Coeff-Com: -0.447D-02-0.631D-02-0.534D-02 0.305D-01 0.274D+00 0.714D+00 Coeff: -0.864D-04 0.167D-03 0.502D-04 0.168D-04-0.353D-03-0.177D-02 Coeff: -0.447D-02-0.631D-02-0.534D-02 0.305D-01 0.274D+00 0.714D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=1.70D-07 DE= 1.83D-09 OVMax= 1.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.47D-09 CP: 1.00D+00 2.09D+00 5.20D-01 7.36D-01 8.00D-01 CP: 9.11D-01 9.09D-01 1.13D+00 1.10D+00 7.54D-01 CP: 9.60D-01 9.13D-01 E= -1706.30414354957 Delta-E= -0.000000002308 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1706.30414354995 IErMin=13 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 5.84D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-05-0.130D-04 0.252D-05 0.366D-04 0.181D-03 0.502D-03 Coeff-Com: 0.525D-03-0.267D-02-0.129D-01-0.142D-01 0.449D-01 0.376D+00 Coeff-Com: 0.608D+00 Coeff: 0.622D-05-0.130D-04 0.252D-05 0.366D-04 0.181D-03 0.502D-03 Coeff: 0.525D-03-0.267D-02-0.129D-01-0.142D-01 0.449D-01 0.376D+00 Coeff: 0.608D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=8.97D-08 DE=-2.31D-09 OVMax= 2.83D-07 SCF Done: E(RB+HF-LYP) = -1706.30414355 A.U. after 13 cycles Convg = 0.2622D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865163274614D+02 PE=-1.015370701211D+04 EE= 4.438898350377D+03 Leave Link 502 at Thu Jul 17 15:00:34 2008, MaxMem= 1009254400 cpu: 2094.0 (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= 42538 LenC2= 6820 LenP2D= 27740. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 15:01:07 2008, MaxMem= 1009254400 cpu: 90.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 15:01:18 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 15:03:55 2008, MaxMem= 1009254400 cpu: 582.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.17007764D+00-8.54740190D-03 1.46994944D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000041998 0.001051328 -0.002979032 2 7 -0.000006561 -0.000081489 -0.012486852 3 6 0.006434831 0.000200917 0.009330583 4 6 -0.006442702 0.000259928 0.009296173 5 6 0.001211723 -0.000152913 -0.004687347 6 6 -0.001239976 -0.000142065 -0.004771823 7 6 0.000041415 0.000134108 0.004865846 8 1 -0.001127859 0.000008712 0.000035879 9 1 0.001123782 0.000001682 0.000044512 10 1 -0.000507682 -0.000005455 0.000079516 11 1 0.000516272 -0.000013153 0.000101397 12 1 -0.000010870 -0.000046520 -0.001082239 13 47 0.000008625 -0.000281577 -0.000280789 14 47 0.001129406 0.001237040 0.001119615 15 47 0.000256476 -0.001737938 -0.001171526 16 47 -0.000228497 -0.001679142 -0.001214655 17 47 -0.001102668 0.001219904 0.001148304 18 47 0.000043835 -0.000012573 0.001130953 19 47 0.001330915 0.000524397 0.000529601 20 47 0.000005882 -0.001008684 0.000453100 21 47 -0.001394347 0.000523493 0.000538785 ------------------------------------------------------------------- Cartesian Forces: Max 0.012486852 RMS 0.002879972 Leave Link 716 at Thu Jul 17 15:04:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007655943 RMS 0.001009870 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 29 30 Trust test= 1.08D+00 RLast= 5.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00229 0.00852 0.01185 0.01358 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02037 Eigenvalues --- 0.02065 0.02134 0.02162 0.02259 0.02317 Eigenvalues --- 0.02779 0.02934 0.03039 0.03140 0.03786 Eigenvalues --- 0.05526 0.05643 0.05927 0.06196 0.06565 Eigenvalues --- 0.06590 0.06708 0.06843 0.07040 0.07753 Eigenvalues --- 0.08358 0.08693 0.08711 0.09356 0.10129 Eigenvalues --- 0.10545 0.12396 0.16000 0.16000 0.16000 Eigenvalues --- 0.16100 0.16433 0.22000 0.22118 0.24997 Eigenvalues --- 0.26015 0.35038 0.35077 0.35201 0.35243 Eigenvalues --- 0.36309 0.40807 0.42509 0.44570 0.46494 Eigenvalues --- 0.53656 0.835831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92952017D-04. Quartic linear search produced a step of 0.34334. Iteration 1 RMS(Cart)= 0.02934960 RMS(Int)= 0.00146228 Iteration 2 RMS(Cart)= 0.00077780 RMS(Int)= 0.00098460 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00098460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47671 0.00073 0.01041 -0.00381 0.00661 4.48332 R2 5.68685 -0.00132 -0.01570 -0.01476 -0.03052 5.65633 R3 5.49380 0.00008 0.05217 -0.01568 0.03669 5.53049 R4 5.49668 0.00009 0.05237 -0.01537 0.03729 5.53397 R5 5.67518 -0.00131 -0.01554 -0.01540 -0.03103 5.64414 R6 2.55047 0.00766 0.00009 0.00670 0.00680 2.55727 R7 2.55057 0.00761 0.00008 0.00667 0.00675 2.55732 R8 2.66450 -0.00274 0.00025 -0.00356 -0.00331 2.66120 R9 2.05429 -0.00097 -0.00023 -0.00113 -0.00136 2.05293 R10 2.66461 -0.00277 0.00026 -0.00358 -0.00333 2.66128 R11 2.05429 -0.00097 -0.00023 -0.00113 -0.00136 2.05293 R12 2.65694 0.00182 0.00012 0.00116 0.00128 2.65821 R13 2.05212 -0.00041 0.00000 -0.00042 -0.00041 2.05171 R14 2.65677 0.00187 0.00011 0.00122 0.00133 2.65810 R15 2.05213 -0.00041 0.00000 -0.00041 -0.00041 2.05171 R16 2.05682 -0.00108 -0.00006 -0.00141 -0.00147 2.05534 R17 5.58962 0.00039 0.01779 0.00029 0.01857 5.60820 R18 5.74329 -0.00044 -0.00397 0.00693 0.00327 5.74655 R19 5.74586 -0.00046 -0.00366 0.00698 0.00358 5.74944 R20 5.58398 0.00041 0.01799 0.00010 0.01858 5.60256 R21 5.24853 0.00040 -0.01637 -0.03956 -0.05615 5.19238 R22 7.50385 0.00081 0.05635 0.13438 0.18823 7.69208 R23 5.31949 -0.00025 0.00572 -0.05159 -0.04602 5.27347 R24 7.51104 0.00082 0.05637 0.13526 0.18907 7.70011 R25 5.22197 0.00103 0.00434 -0.01458 -0.01271 5.20926 R26 5.54803 -0.00025 0.02057 0.00794 0.02919 5.57723 R27 5.39974 -0.00053 -0.00169 0.00141 -0.00001 5.39974 R28 5.28457 0.00008 -0.01638 0.00791 -0.00646 5.27811 R29 5.39093 0.00037 -0.00770 -0.00435 -0.01157 5.37936 R30 5.45058 -0.00055 -0.03610 0.01044 -0.02529 5.42529 R31 5.27981 0.00064 -0.01962 0.01892 0.00135 5.28117 R32 5.22272 0.00102 0.00486 -0.01476 -0.01232 5.21040 R33 5.45528 -0.00059 -0.03688 0.01032 -0.02626 5.42902 R34 5.28130 0.00060 -0.01840 0.01828 0.00193 5.28323 R35 5.28484 0.00007 -0.01682 0.00769 -0.00719 5.27765 R36 5.39846 -0.00052 -0.00146 0.00146 0.00028 5.39874 A1 2.36523 -0.00030 -0.00037 -0.00509 -0.00523 2.36000 A2 2.42330 -0.00009 0.00466 0.00157 0.00631 2.42961 A3 2.43027 -0.00009 0.00470 0.00205 0.00684 2.43711 A4 2.37332 -0.00031 -0.00022 -0.00463 -0.00461 2.36871 A5 1.48682 0.00039 -0.00385 0.00290 -0.00141 1.48540 A6 1.48513 0.00039 -0.00387 0.00284 -0.00148 1.48365 A7 2.09491 0.00202 -0.00004 0.00418 0.00414 2.09905 A8 2.09287 0.00205 -0.00004 0.00418 0.00414 2.09700 A9 2.09530 -0.00406 0.00007 -0.00835 -0.00827 2.08703 A10 2.12557 0.00103 -0.00005 0.00360 0.00356 2.12913 A11 2.04392 -0.00111 0.00022 -0.00495 -0.00473 2.03920 A12 2.11369 0.00008 -0.00018 0.00135 0.00117 2.11486 A13 2.12556 0.00103 -0.00005 0.00360 0.00355 2.12911 A14 2.04385 -0.00111 0.00025 -0.00495 -0.00470 2.03915 A15 2.11378 0.00008 -0.00020 0.00136 0.00115 2.11493 A16 2.06821 0.00125 0.00001 0.00221 0.00222 2.07043 A17 2.09227 -0.00031 0.00057 -0.00035 0.00022 2.09249 A18 2.12270 -0.00094 -0.00059 -0.00186 -0.00244 2.12026 A19 2.06820 0.00126 0.00002 0.00222 0.00223 2.07043 A20 2.09207 -0.00029 0.00056 -0.00027 0.00030 2.09236 A21 2.12292 -0.00097 -0.00058 -0.00195 -0.00253 2.12039 A22 2.08352 -0.00050 0.00000 -0.00328 -0.00329 2.08024 A23 2.09969 0.00026 0.00000 0.00168 0.00169 2.10138 A24 2.09998 0.00024 0.00000 0.00159 0.00160 2.10157 A25 1.46240 0.00019 -0.00033 -0.00318 -0.00393 1.45847 A26 1.99152 0.00011 -0.00590 0.00131 -0.00521 1.98631 A27 1.79303 -0.00020 -0.01116 -0.01534 -0.02615 1.76688 A28 1.45969 0.00019 -0.00032 -0.00334 -0.00411 1.45558 A29 1.73849 0.00012 -0.01155 -0.01609 -0.02749 1.71100 A30 1.98903 0.00009 -0.00341 0.00166 -0.00238 1.98665 A31 1.98998 0.00009 -0.00332 0.00169 -0.00224 1.98774 A32 1.73797 0.00013 -0.01172 -0.01606 -0.02761 1.71036 A33 1.99259 0.00010 -0.00606 0.00128 -0.00540 1.98719 A34 1.79126 -0.00019 -0.01113 -0.01547 -0.02626 1.76501 A35 1.52590 0.00017 -0.00285 0.00139 -0.00208 1.52382 A36 3.00299 -0.00002 -0.01072 0.00790 -0.00359 2.99940 A37 1.52213 0.00019 -0.00275 0.00140 -0.00199 1.52014 A38 1.56884 -0.00020 -0.00228 -0.00089 -0.00319 1.56565 A39 2.42841 -0.00011 -0.02555 -0.03430 -0.05912 2.36930 A40 1.56981 -0.00020 -0.00218 -0.00089 -0.00309 1.56672 A41 1.66371 -0.00023 0.00654 0.00074 0.00751 1.67122 A42 2.08703 -0.00010 -0.00658 -0.00246 -0.00952 2.07751 A43 1.94575 0.00001 -0.00280 -0.01360 -0.01756 1.92819 A44 1.55361 0.00007 -0.00266 -0.00135 -0.00404 1.54958 A45 2.12487 -0.00028 -0.00435 -0.00782 -0.01203 2.11285 A46 2.50732 0.00022 0.00767 0.02266 0.02759 2.53492 A47 2.07456 0.00001 0.01979 0.02529 0.04543 2.11999 A48 1.67104 -0.00035 -0.00230 -0.00047 -0.00259 1.66845 A49 2.11309 -0.00014 0.00342 0.00042 0.00321 2.11631 A50 2.00150 -0.00056 -0.02239 -0.01735 -0.03969 1.96181 A51 1.58818 -0.00007 0.00276 0.00133 0.00413 1.59231 A52 2.04072 0.00021 0.00413 -0.00906 -0.00482 2.03590 A53 2.53761 -0.00003 0.01343 0.02284 0.03401 2.57163 A54 1.97322 0.00057 0.02305 0.02359 0.04668 2.01990 A55 1.66997 -0.00034 -0.00240 -0.00054 -0.00276 1.66721 A56 2.11065 -0.00012 0.00361 0.00036 0.00332 2.11397 A57 1.99879 -0.00055 -0.02254 -0.01732 -0.03983 1.95896 A58 1.58350 -0.00006 0.00264 0.00111 0.00377 1.58726 A59 2.53321 -0.00002 0.01294 0.02255 0.03320 2.56641 A60 2.03845 0.00023 0.00410 -0.00906 -0.00484 2.03362 A61 1.97511 0.00056 0.02282 0.02355 0.04644 2.02155 A62 1.66710 -0.00024 0.00648 0.00091 0.00764 1.67473 A63 1.94750 0.00000 -0.00254 -0.01352 -0.01720 1.93030 A64 2.09108 -0.00011 -0.00673 -0.00228 -0.00949 2.08160 A65 1.55789 0.00006 -0.00275 -0.00109 -0.00386 1.55403 A66 2.51007 0.00021 0.00782 0.02285 0.02801 2.53808 A67 2.12702 -0.00029 -0.00440 -0.00775 -0.01202 2.11500 A68 2.07118 0.00001 0.01963 0.02499 0.04498 2.11616 D1 -2.36247 0.00013 -0.00653 0.00030 -0.00677 -2.36923 D2 0.76392 0.00013 -0.00646 0.00079 -0.00620 0.75772 D3 2.40850 -0.00006 -0.00703 0.00448 -0.00195 2.40656 D4 -0.74829 -0.00006 -0.00697 0.00497 -0.00138 -0.74968 D5 0.71746 0.00005 0.00620 -0.00478 0.00082 0.71828 D6 -2.43934 0.00006 0.00627 -0.00429 0.00139 -2.43795 D7 -0.81237 -0.00012 0.00533 -0.00148 0.00438 -0.80799 D8 2.31402 -0.00012 0.00540 -0.00098 0.00494 2.31896 D9 3.08385 -0.00004 -0.00182 -0.00575 -0.00769 3.07615 D10 2.10899 0.00012 -0.00739 0.00601 -0.00127 2.10772 D11 -1.64220 0.00000 0.01547 0.02897 0.04326 -1.59894 D12 -0.01736 0.00001 -0.01048 -0.00253 -0.01294 -0.03030 D13 -0.99222 0.00017 -0.01605 0.00922 -0.00652 -0.99873 D14 1.53978 0.00005 0.00681 0.03218 0.03802 1.57780 D15 3.07118 -0.00006 -0.00159 -0.00681 -0.00845 3.06273 D16 -2.28236 -0.00004 -0.00390 -0.01894 -0.02291 -2.30528 D17 1.53526 -0.00005 -0.01844 -0.03750 -0.05467 1.48059 D18 -0.01515 0.00000 -0.01015 -0.00242 -0.01260 -0.02776 D19 0.91449 0.00002 -0.01246 -0.01454 -0.02707 0.88742 D20 -1.55107 0.00001 -0.02700 -0.03310 -0.05882 -1.60990 D21 -3.08135 0.00006 0.00127 0.00622 0.00752 -3.07383 D22 2.27294 0.00003 0.00364 0.01834 0.02204 2.29498 D23 -1.54888 0.00006 0.01779 0.03670 0.05322 -1.49565 D24 0.01690 0.00000 0.01016 0.00244 0.01264 0.02954 D25 -0.91201 -0.00003 0.01254 0.01456 0.02717 -0.88484 D26 1.54937 0.00000 0.02669 0.03292 0.05835 1.60771 D27 -3.07368 0.00004 0.00196 0.00632 0.00840 -3.06528 D28 1.65180 0.00001 -0.01538 -0.02829 -0.04256 1.60924 D29 -2.09695 -0.00013 0.00750 -0.00539 0.00198 -2.09497 D30 0.01558 0.00000 0.01049 0.00250 0.01291 0.02849 D31 -1.54213 -0.00004 -0.00686 -0.03210 -0.03805 -1.58017 D32 0.99231 -0.00018 0.01603 -0.00921 0.00649 0.99880 D33 3.12595 0.00005 0.00013 0.00052 0.00065 3.12660 D34 -0.01520 0.00004 0.00034 -0.00024 0.00010 -0.01510 D35 -0.00041 0.00000 0.00006 -0.00008 -0.00002 -0.00044 D36 -3.14157 -0.00001 0.00027 -0.00084 -0.00057 3.14105 D37 -3.12592 -0.00005 -0.00013 -0.00054 -0.00066 -3.12658 D38 0.01527 -0.00004 -0.00043 0.00025 -0.00018 0.01509 D39 0.00047 0.00000 -0.00006 0.00006 0.00001 0.00047 D40 -3.14153 0.00001 -0.00037 0.00085 0.00049 -3.14104 D41 -0.00007 0.00000 0.00003 0.00008 0.00011 0.00003 D42 -3.14111 -0.00001 0.00005 -0.00041 -0.00036 -3.14147 D43 3.14107 0.00001 -0.00019 0.00087 0.00067 -3.14145 D44 0.00003 0.00001 -0.00018 0.00038 0.00020 0.00023 D45 -0.00003 0.00000 -0.00003 -0.00004 -0.00007 -0.00010 D46 3.14093 0.00001 -0.00008 0.00047 0.00039 3.14133 D47 -3.14120 -0.00001 0.00029 -0.00086 -0.00057 3.14141 D48 -0.00024 0.00000 0.00024 -0.00035 -0.00011 -0.00034 D49 0.00050 0.00000 -0.00012 -0.00005 -0.00017 0.00034 D50 -3.14085 -0.00001 0.00001 -0.00041 -0.00040 -3.14125 D51 3.14153 0.00001 -0.00013 0.00044 0.00031 -3.14135 D52 0.00017 0.00000 -0.00001 0.00009 0.00008 0.00025 D53 -0.00046 0.00000 0.00012 0.00003 0.00015 -0.00031 D54 3.14090 0.00001 -0.00001 0.00039 0.00039 3.14128 D55 -3.14141 -0.00001 0.00017 -0.00049 -0.00032 3.14145 D56 -0.00005 0.00000 0.00005 -0.00013 -0.00009 -0.00014 D57 0.01665 0.00000 0.00993 0.00237 0.01259 0.02924 D58 0.92952 -0.00007 0.00556 0.00551 0.01138 0.94090 D59 -0.69200 -0.00020 0.01570 0.01066 0.02678 -0.66521 D60 0.01544 -0.00001 0.01044 0.00243 0.01260 0.02804 D61 0.74694 -0.00007 0.00374 -0.00895 -0.00518 0.74175 D62 -0.89699 0.00007 0.01247 -0.00092 0.01128 -0.88571 D63 -0.01723 0.00001 -0.01045 -0.00245 -0.01264 -0.02987 D64 0.89606 -0.00007 -0.01256 0.00094 -0.01136 0.88470 D65 -0.74890 0.00008 -0.00387 0.00897 0.00506 -0.74384 D66 -0.01494 0.00000 -0.00991 -0.00235 -0.01255 -0.02750 D67 -0.92471 0.00005 -0.00589 -0.00543 -0.01161 -0.93632 D68 0.69202 0.00020 -0.01592 -0.01065 -0.02698 0.66504 D69 -0.00078 0.00000 0.00002 -0.00008 -0.00009 -0.00087 D70 -0.99528 0.00023 0.00320 -0.00544 -0.00209 -0.99737 D71 0.90749 0.00015 -0.00295 0.00191 -0.00119 0.90630 D72 -0.08700 0.00038 0.00023 -0.00346 -0.00320 -0.09020 D73 0.00081 0.00000 -0.00002 0.00008 0.00009 0.00090 D74 0.54447 -0.00029 -0.02949 -0.04151 -0.07525 0.46921 D75 -0.53711 0.00029 0.02985 0.04219 0.07628 -0.46084 D76 0.00654 0.00000 0.00037 0.00059 0.00093 0.00748 D77 0.00083 0.00000 -0.00001 0.00009 0.00010 0.00093 D78 -0.56196 0.00057 0.02510 0.04435 0.07463 -0.48733 D79 0.56678 -0.00058 -0.02497 -0.04431 -0.07454 0.49224 D80 0.00398 -0.00001 0.00014 -0.00005 0.00000 0.00398 D81 -0.00078 0.00000 0.00002 -0.00008 -0.00009 -0.00087 D82 -0.91190 -0.00015 0.00314 -0.00217 0.00106 -0.91084 D83 0.98987 -0.00022 -0.00297 0.00526 0.00211 0.99198 D84 0.07875 -0.00037 0.00016 0.00317 0.00325 0.08201 Item Value Threshold Converged? Maximum Force 0.007656 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.228660 0.001800 NO RMS Displacement 0.029519 0.001200 NO Predicted change in Energy=-4.451931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 15:04:17 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011838 -0.089442 -0.201456 2 7 0 0.005436 -0.049944 2.170678 3 6 0 1.172374 -0.036794 2.855783 4 6 0 -1.166494 -0.023294 2.846861 5 6 0 1.210964 0.004612 4.262890 6 6 0 -1.215325 0.018659 4.253678 7 6 0 -0.004793 0.032917 4.969885 8 1 0 2.086103 -0.059854 2.268628 9 1 0 -2.075888 -0.035833 2.252696 10 1 0 2.166710 0.014132 4.777907 11 1 0 -2.174861 0.039365 4.761270 12 1 0 -0.008640 0.065432 6.057033 13 47 0 -0.004300 0.133503 -4.617092 14 47 0 -1.494819 1.343992 -2.354243 15 47 0 -1.398646 -1.410582 -2.399222 16 47 0 1.447721 -1.372344 -2.407864 17 47 0 1.456238 1.384464 -2.360623 18 47 0 0.032361 -2.613663 -4.578009 19 47 0 3.773102 0.014237 -3.105222 20 47 0 -0.043972 2.901004 -4.260966 21 47 0 -3.771419 -0.101304 -3.081821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.372471 0.000000 3 C 3.270524 1.353250 0.000000 4 C 3.268804 1.353275 2.338924 0.000000 5 C 4.623541 2.415290 1.408244 2.767349 0.000000 6 C 4.622319 2.415337 2.767361 1.408289 2.426347 7 C 5.172816 2.800453 2.420745 2.420731 1.406666 8 H 3.225642 2.082995 1.086363 3.303798 2.178785 9 H 3.222474 2.082987 3.303774 1.086364 3.853039 10 H 5.426625 3.387160 2.164684 3.852348 1.085718 11 H 5.424656 3.387158 3.852358 2.164646 3.422485 12 H 6.260439 3.888093 3.413685 3.413752 2.170273 13 Ag 4.421290 6.790256 7.566864 7.555520 8.963680 14 Ag 2.993199 4.966763 6.013723 5.387834 7.273352 15 Ag 2.926610 4.970590 6.009369 5.431377 7.293598 16 Ag 2.928452 4.979153 5.437416 6.022141 6.815498 17 Ag 2.986753 4.969410 5.414005 5.998199 6.770160 18 Ag 5.052358 7.219290 7.949915 7.954619 9.295480 19 Ag 4.752864 6.483405 6.503843 7.734876 7.800879 20 Ag 5.042371 7.076481 7.794760 7.767418 9.089558 21 Ag 4.754963 6.469623 7.726603 6.476187 8.875817 6 7 8 9 10 6 C 0.000000 7 C 1.406607 0.000000 8 H 3.853053 3.417199 0.000000 9 H 2.178868 3.417203 4.162091 0.000000 10 H 3.422425 2.180054 2.511663 4.937491 0.000000 11 H 1.085720 2.180082 4.937502 2.511651 4.341676 12 H 2.170338 1.087641 4.330781 4.330906 2.524073 13 Ag 8.953789 9.587506 7.198633 7.177336 9.643316 14 Ag 6.745313 7.588278 6.013711 4.844115 8.126677 15 Ag 6.807159 7.637425 5.979696 4.897850 8.139579 16 Ag 7.307724 7.649558 4.898952 5.993571 7.353540 17 Ag 7.263033 7.595896 4.890066 5.981293 7.303505 18 Ag 9.299706 9.907979 7.590535 7.599240 9.949568 19 Ag 8.890322 8.915167 5.632914 7.932243 8.045136 20 Ag 9.065271 9.666234 7.479272 7.428424 9.742811 21 Ag 7.769012 8.890189 7.933448 5.597873 9.851397 11 12 13 14 15 11 H 0.000000 12 H 2.524321 0.000000 13 Ag 9.626727 10.674344 0.000000 14 Ag 7.266020 8.636725 2.967729 0.000000 15 Ag 7.346938 8.695918 3.040946 2.756619 0.000000 16 Ag 8.155519 8.708769 3.042471 4.004984 2.846637 17 Ag 8.106511 8.645383 2.964748 2.951341 3.995514 18 Ag 9.956531 10.967376 2.747689 4.789618 2.870940 19 Ag 9.862079 9.912170 4.070472 5.484816 5.410686 20 Ag 9.702083 10.700600 2.790602 2.857417 4.887843 21 Ag 8.005177 9.884582 4.074725 2.793056 2.794674 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.757226 0.000000 18 Ag 2.872916 4.788449 0.000000 19 Ag 2.795767 2.792814 4.802926 0.000000 20 Ag 4.890873 2.856892 5.524301 4.923335 0.000000 21 Ag 5.413796 5.482338 4.797840 7.545442 4.929310 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.200483 -0.019764 -0.104375 2 7 0 -4.572582 -0.024860 -0.062683 3 6 0 -5.252295 -1.195019 -0.065030 4 6 0 -5.254129 1.143456 -0.019261 5 6 0 -6.659168 -1.240673 -0.022909 6 6 0 -6.661115 1.185208 0.024612 7 6 0 -7.371727 -0.028699 0.022799 8 1 0 -4.660961 -2.105623 -0.101220 9 1 0 -4.664169 2.055670 -0.019777 10 1 0 -7.169770 -2.198827 -0.026122 11 1 0 -7.173099 2.142014 0.059010 12 1 0 -8.458850 -0.030320 0.056331 13 47 0 2.215243 0.013683 0.114847 14 47 0 -0.053291 1.476896 1.347802 15 47 0 -0.010494 1.418945 -1.407876 16 47 0 0.011289 -1.427609 -1.408931 17 47 0 -0.033286 -1.474377 1.347538 18 47 0 2.173711 0.014746 -2.632528 19 47 0 0.720668 -3.768654 -0.055194 20 47 0 1.861574 0.013526 2.882947 21 47 0 0.662420 3.776555 -0.066585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0780675 0.0687718 0.0565837 Leave Link 202 at Thu Jul 17 15:04:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3220.3613087254 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 Thu Jul 17 15:04:39 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= 42538 LenC2= 6822 LenP2D= 27731. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 272466 NUsed= 281826 NTot= 281858 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 15:05:05 2008, MaxMem= 1009254400 cpu: 60.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 15:05:16 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13436.7564191001 Leave Link 401 at Thu Jul 17 15:05:43 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 281825 words used for storage of precomputed grid. IEnd= 626027 IEndB= 626027 NGot=1009254400 MDV=1008737734 LenX=1008737734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30377967506 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30377967506 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 3.46D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.32D-04 MaxDP=9.25D-03 OVMax= 1.49D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 E= -1706.30422405776 Delta-E= -0.000444382702 Rises=F Damp=T DIIS: error= 5.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30422405776 IErMin= 2 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 3.46D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: -0.873D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.868D+00 0.187D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=5.93D-03 DE=-4.44D-04 OVMax= 8.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 2.07D+00 E= -1706.30457184957 Delta-E= -0.000347791814 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30457184957 IErMin= 2 ErrMin= 5.75D-04 ErrMax= 8.37D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 9.54D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: -0.713D+00 0.137D+01 0.344D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.707D+00 0.136D+01 0.350D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=2.58D-03 DE=-3.48D-04 OVMax= 6.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 2.13D+00 4.30D-01 E= -1706.30472904805 Delta-E= -0.000157198479 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30472904805 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 9.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.321D+00 0.606D+00 0.189D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.320D+00 0.605D+00 0.189D+00 0.526D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.14D-04 DE=-1.57D-04 OVMax= 7.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.78D-06 CP: 1.00D+00 2.13D+00 4.33D-01 8.44D-01 E= -1706.30473152066 Delta-E= -0.000002472604 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30473152066 IErMin= 5 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-01 0.123D+00 0.536D-01 0.245D+00 0.645D+00 Coeff: -0.668D-01 0.123D+00 0.536D-01 0.245D+00 0.645D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=1.34D-04 DE=-2.47D-06 OVMax= 5.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 1.00D+00 2.13D+00 4.48D-01 8.62D-01 8.85D-01 E= -1706.30473177968 Delta-E= -0.000000259025 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30473177968 IErMin= 6 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-01-0.323D-01 0.108D-02 0.720D-01 0.383D+00 0.560D+00 Coeff: 0.161D-01-0.323D-01 0.108D-02 0.720D-01 0.383D+00 0.560D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=6.20D-05 DE=-2.59D-07 OVMax= 2.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 2.14D+00 4.48D-01 8.84D-01 9.84D-01 CP: 9.73D-01 E= -1706.30473183984 Delta-E= -0.000000060159 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30473183984 IErMin= 7 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01-0.296D-01-0.662D-02 0.307D-02 0.957D-01 0.270D+00 Coeff-Com: 0.652D+00 Coeff: 0.154D-01-0.296D-01-0.662D-02 0.307D-02 0.957D-01 0.270D+00 Coeff: 0.652D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=1.89D-05 DE=-6.02D-08 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.13D-07 CP: 1.00D+00 2.14D+00 4.52D-01 8.98D-01 9.96D-01 CP: 1.04D+00 9.80D-01 E= -1706.30473184663 Delta-E= -0.000000006788 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30473184663 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-02-0.111D-01-0.339D-02-0.523D-02 0.583D-02 0.663D-01 Coeff-Com: 0.323D+00 0.618D+00 Coeff: 0.582D-02-0.111D-01-0.339D-02-0.523D-02 0.583D-02 0.663D-01 Coeff: 0.323D+00 0.618D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=7.65D-06 DE=-6.79D-09 OVMax= 5.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 2.14D+00 4.51D-01 9.02D-01 1.01D+00 CP: 1.06D+00 1.06D+00 1.01D+00 E= -1706.30473184711 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30473184711 IErMin= 9 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.213D-02 0.153D-03-0.356D-02-0.203D-01-0.362D-01 Coeff-Com: -0.723D-02 0.336D+00 0.730D+00 Coeff: -0.107D-02 0.213D-02 0.153D-03-0.356D-02-0.203D-01-0.362D-01 Coeff: -0.723D-02 0.336D+00 0.730D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=5.28D-06 DE=-4.84D-10 OVMax= 3.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 2.14D+00 4.52D-01 9.02D-01 1.01D+00 CP: 1.08D+00 1.12D+00 1.11D+00 8.69D-01 E= -1706.30473184826 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30473184826 IErMin=10 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.219D-02 0.324D-03-0.207D-02-0.139D-01-0.278D-01 Coeff-Com: -0.276D-01 0.164D+00 0.461D+00 0.445D+00 Coeff: -0.112D-02 0.219D-02 0.324D-03-0.207D-02-0.139D-01-0.278D-01 Coeff: -0.276D-01 0.164D+00 0.461D+00 0.445D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=1.70D-06 DE=-1.15D-09 OVMax= 5.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 2.14D+00 4.52D-01 9.03D-01 1.01D+00 CP: 1.09D+00 1.13D+00 1.14D+00 9.11D-01 5.96D-01 E= -1706.30473184714 Delta-E= 0.000000001117 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30473184826 IErMin=11 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.993D-03 0.174D-03-0.619D-03-0.506D-02-0.113D-01 Coeff-Com: -0.169D-01 0.384D-01 0.157D+00 0.274D+00 0.564D+00 Coeff: -0.510D-03 0.993D-03 0.174D-03-0.619D-03-0.506D-02-0.113D-01 Coeff: -0.169D-01 0.384D-01 0.157D+00 0.274D+00 0.564D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=4.87D-07 DE= 1.12D-09 OVMax= 2.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 2.14D+00 4.52D-01 9.03D-01 1.01D+00 CP: 1.09D+00 1.13D+00 1.15D+00 9.05D-01 6.77D-01 CP: 7.89D-01 E= -1706.30473184763 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.30473184826 IErMin=12 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-04 0.176D-03 0.453D-04 0.143D-04-0.332D-03-0.149D-02 Coeff-Com: -0.468D-02-0.651D-02 0.109D-01 0.811D-01 0.306D+00 0.615D+00 Coeff: -0.918D-04 0.176D-03 0.453D-04 0.143D-04-0.332D-03-0.149D-02 Coeff: -0.468D-02-0.651D-02 0.109D-01 0.811D-01 0.306D+00 0.615D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=1.92D-07 DE=-4.92D-10 OVMax= 7.42D-07 SCF Done: E(RB+HF-LYP) = -1706.30473185 A.U. after 12 cycles Convg = 0.6289D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.865060795995D+02 PE=-1.015040819816D+04 EE= 4.437236077992D+03 Leave Link 502 at Thu Jul 17 15:13:55 2008, MaxMem= 1009254400 cpu: 1917.3 (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= 42538 LenC2= 6822 LenP2D= 27731. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 15:14:29 2008, MaxMem= 1009254400 cpu: 93.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 15:14:40 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 15:17:18 2008, MaxMem= 1009254400 cpu: 586.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.13452609D+00-1.12445194D-02 1.15308604D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000039625 0.000395681 -0.003250462 2 7 -0.000000445 -0.000064987 -0.007977442 3 6 0.004148271 0.000120235 0.005984827 4 6 -0.004160395 0.000164415 0.005968207 5 6 0.000712152 -0.000123690 -0.002906382 6 6 -0.000730441 -0.000117514 -0.002961610 7 6 0.000026668 0.000092348 0.002899021 8 1 -0.000557315 0.000030685 -0.000029273 9 1 0.000555788 0.000024153 -0.000024895 10 1 -0.000253408 0.000001544 0.000001169 11 1 0.000259128 -0.000002972 0.000013655 12 1 -0.000007404 -0.000025092 -0.000625187 13 47 -0.000003231 0.000687214 -0.000209278 14 47 0.001516330 0.001624462 0.001152746 15 47 -0.000118228 -0.001586965 -0.000190944 16 47 0.000162076 -0.001487186 -0.000220483 17 47 -0.001517215 0.001598057 0.001183353 18 47 0.000064788 -0.002209455 0.000316753 19 47 0.001411753 0.000430598 0.000236772 20 47 -0.000007177 0.000006505 0.000373663 21 47 -0.001462070 0.000441963 0.000265790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977442 RMS 0.001934931 Leave Link 716 at Thu Jul 17 15:17:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004997012 RMS 0.000693045 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 30 31 Trust test= 1.32D+00 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00230 0.00801 0.01198 0.01341 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02119 0.02141 0.02161 0.02293 0.02374 Eigenvalues --- 0.02748 0.02891 0.03011 0.03146 0.03539 Eigenvalues --- 0.05589 0.05643 0.05932 0.05962 0.06214 Eigenvalues --- 0.06649 0.06704 0.07016 0.07037 0.07789 Eigenvalues --- 0.08307 0.08694 0.08890 0.09351 0.09907 Eigenvalues --- 0.10484 0.12538 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.16359 0.22000 0.22100 0.24598 Eigenvalues --- 0.24997 0.35038 0.35071 0.35201 0.35237 Eigenvalues --- 0.36299 0.40800 0.42398 0.44570 0.46024 Eigenvalues --- 0.53646 0.678391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.11516105D-04. Quartic linear search produced a step of 0.54404. Iteration 1 RMS(Cart)= 0.02281769 RMS(Int)= 0.00104764 Iteration 2 RMS(Cart)= 0.00050033 RMS(Int)= 0.00081208 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00081208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48332 0.00034 0.00359 0.00438 0.00797 4.49129 R2 5.65633 -0.00127 -0.01661 -0.03477 -0.05143 5.60489 R3 5.53049 -0.00035 0.01996 0.01712 0.03714 5.56764 R4 5.53397 -0.00034 0.02029 0.01698 0.03741 5.57139 R5 5.64414 -0.00125 -0.01688 -0.03353 -0.05048 5.59366 R6 2.55727 0.00500 0.00370 0.00394 0.00764 2.56491 R7 2.55732 0.00497 0.00367 0.00393 0.00761 2.56493 R8 2.66120 -0.00179 -0.00180 -0.00213 -0.00393 2.65727 R9 2.05293 -0.00045 -0.00074 -0.00025 -0.00100 2.05193 R10 2.66128 -0.00181 -0.00181 -0.00216 -0.00397 2.65731 R11 2.05293 -0.00045 -0.00074 -0.00025 -0.00099 2.05194 R12 2.65821 0.00118 0.00070 0.00072 0.00141 2.65963 R13 2.05171 -0.00022 -0.00022 -0.00009 -0.00032 2.05139 R14 2.65810 0.00121 0.00072 0.00075 0.00147 2.65957 R15 2.05171 -0.00022 -0.00022 -0.00009 -0.00032 2.05140 R16 2.05534 -0.00063 -0.00080 -0.00069 -0.00149 2.05386 R17 5.60820 0.00024 0.01010 -0.00194 0.00861 5.61680 R18 5.74655 -0.00021 0.00178 -0.02921 -0.02705 5.71950 R19 5.74944 -0.00024 0.00195 -0.02908 -0.02681 5.72263 R20 5.60256 0.00025 0.01011 -0.00143 0.00913 5.61169 R21 5.19238 0.00181 -0.03055 0.06634 0.03546 5.22784 R22 7.69208 0.00060 0.10240 0.03084 0.13085 7.82293 R23 5.27347 0.00047 -0.02503 0.02951 0.00427 5.27775 R24 7.70011 0.00061 0.10286 0.03121 0.13163 7.83174 R25 5.20926 0.00127 -0.00692 0.02052 0.01167 5.22093 R26 5.57723 -0.00036 0.01588 0.00558 0.02213 5.59936 R27 5.39974 -0.00036 0.00000 -0.00760 -0.00740 5.39234 R28 5.27811 0.00033 -0.00352 0.00287 0.00106 5.27917 R29 5.37936 0.00058 -0.00629 -0.00438 -0.00996 5.36941 R30 5.42529 0.00008 -0.01376 -0.02316 -0.03658 5.38871 R31 5.28117 0.00077 0.00074 0.00903 0.01167 5.29284 R32 5.21040 0.00126 -0.00670 0.02056 0.01198 5.22238 R33 5.42902 0.00005 -0.01428 -0.02438 -0.03839 5.39064 R34 5.28323 0.00072 0.00105 0.00907 0.01201 5.29525 R35 5.27765 0.00035 -0.00391 0.00253 0.00025 5.27790 R36 5.39874 -0.00035 0.00015 -0.00713 -0.00676 5.39198 A1 2.36000 -0.00033 -0.00284 -0.00262 -0.00535 2.35465 A2 2.42961 -0.00017 0.00343 -0.00308 0.00044 2.43005 A3 2.43711 -0.00017 0.00372 -0.00346 0.00037 2.43748 A4 2.36871 -0.00033 -0.00251 -0.00297 -0.00536 2.36335 A5 1.48540 0.00049 -0.00077 0.00638 0.00533 1.49073 A6 1.48365 0.00050 -0.00081 0.00649 0.00540 1.48905 A7 2.09905 0.00123 0.00225 0.00224 0.00448 2.10354 A8 2.09700 0.00125 0.00225 0.00240 0.00465 2.10165 A9 2.08703 -0.00247 -0.00450 -0.00465 -0.00914 2.07790 A10 2.12913 0.00057 0.00193 0.00197 0.00391 2.13304 A11 2.03920 -0.00062 -0.00257 -0.00252 -0.00509 2.03410 A12 2.11486 0.00005 0.00064 0.00055 0.00118 2.11604 A13 2.12911 0.00057 0.00193 0.00199 0.00393 2.13304 A14 2.03915 -0.00062 -0.00256 -0.00250 -0.00507 2.03408 A15 2.11493 0.00005 0.00063 0.00052 0.00114 2.11607 A16 2.07043 0.00078 0.00121 0.00124 0.00245 2.07288 A17 2.09249 -0.00027 0.00012 -0.00033 -0.00021 2.09229 A18 2.12026 -0.00051 -0.00133 -0.00091 -0.00224 2.11802 A19 2.07043 0.00078 0.00121 0.00124 0.00244 2.07287 A20 2.09236 -0.00026 0.00016 -0.00028 -0.00012 2.09225 A21 2.12039 -0.00053 -0.00138 -0.00095 -0.00233 2.11807 A22 2.08024 -0.00023 -0.00179 -0.00179 -0.00359 2.07665 A23 2.10138 0.00012 0.00092 0.00093 0.00186 2.10323 A24 2.10157 0.00010 0.00087 0.00086 0.00173 2.10330 A25 1.45847 0.00022 -0.00214 0.00821 0.00577 1.46424 A26 1.98631 0.00014 -0.00283 -0.00018 -0.00351 1.98281 A27 1.76688 -0.00011 -0.01423 -0.00224 -0.01623 1.75065 A28 1.45558 0.00023 -0.00224 0.00848 0.00592 1.46150 A29 1.71100 0.00017 -0.01496 0.00145 -0.01345 1.69755 A30 1.98665 0.00012 -0.00129 0.00291 0.00113 1.98777 A31 1.98774 0.00011 -0.00122 0.00287 0.00118 1.98892 A32 1.71036 0.00017 -0.01502 0.00133 -0.01362 1.69674 A33 1.98719 0.00013 -0.00294 -0.00051 -0.00392 1.98327 A34 1.76501 -0.00011 -0.01428 -0.00218 -0.01623 1.74878 A35 1.52382 0.00014 -0.00113 0.00005 -0.00154 1.52228 A36 2.99940 -0.00002 -0.00195 -0.00562 -0.00817 2.99123 A37 1.52014 0.00017 -0.00108 0.00073 -0.00084 1.51929 A38 1.56565 -0.00016 -0.00173 -0.00282 -0.00445 1.56120 A39 2.36930 0.00001 -0.03216 -0.00585 -0.03768 2.33162 A40 1.56672 -0.00017 -0.00168 -0.00298 -0.00455 1.56216 A41 1.67122 -0.00031 0.00409 -0.00509 -0.00083 1.67039 A42 2.07751 -0.00006 -0.00518 -0.00558 -0.01106 2.06644 A43 1.92819 -0.00004 -0.00955 -0.00195 -0.01220 1.91598 A44 1.54958 0.00010 -0.00220 -0.00069 -0.00289 1.54669 A45 2.11285 -0.00009 -0.00654 -0.00115 -0.00756 2.10529 A46 2.53492 0.00017 0.01501 0.00524 0.01795 2.55287 A47 2.11999 0.00003 0.02471 0.01283 0.03773 2.15772 A48 1.66845 -0.00040 -0.00141 -0.00979 -0.01099 1.65746 A49 2.11631 -0.00015 0.00175 0.00010 0.00157 2.11788 A50 1.96181 -0.00042 -0.02159 -0.01816 -0.03945 1.92236 A51 1.59231 -0.00010 0.00225 0.00069 0.00295 1.59526 A52 2.03590 0.00034 -0.00262 0.01970 0.01723 2.05313 A53 2.57163 -0.00013 0.01851 0.00519 0.02140 2.59303 A54 2.01990 0.00052 0.02540 0.02672 0.05191 2.07181 A55 1.66721 -0.00040 -0.00150 -0.00978 -0.01108 1.65613 A56 2.11397 -0.00014 0.00181 0.00054 0.00206 2.11603 A57 1.95896 -0.00040 -0.02167 -0.01770 -0.03909 1.91987 A58 1.58726 -0.00009 0.00205 0.00107 0.00311 1.59037 A59 2.56641 -0.00011 0.01806 0.00519 0.02098 2.58739 A60 2.03362 0.00035 -0.00263 0.01984 0.01738 2.05100 A61 2.02155 0.00051 0.02527 0.02601 0.05110 2.07265 A62 1.67473 -0.00032 0.00415 -0.00545 -0.00112 1.67362 A63 1.93030 -0.00005 -0.00936 -0.00183 -0.01187 1.91843 A64 2.08160 -0.00007 -0.00516 -0.00612 -0.01158 2.07001 A65 1.55403 0.00009 -0.00210 -0.00108 -0.00317 1.55086 A66 2.53808 0.00015 0.01524 0.00492 0.01792 2.55600 A67 2.11500 -0.00010 -0.00654 -0.00134 -0.00775 2.10725 A68 2.11616 0.00003 0.02447 0.01289 0.03755 2.15371 D1 -2.36923 0.00018 -0.00368 -0.00144 -0.00552 -2.37475 D2 0.75772 0.00018 -0.00337 -0.00221 -0.00599 0.75173 D3 2.40656 -0.00004 -0.00106 -0.00645 -0.00709 2.39947 D4 -0.74968 -0.00003 -0.00075 -0.00723 -0.00756 -0.75724 D5 0.71828 0.00003 0.00045 0.01091 0.01095 0.72923 D6 -2.43795 0.00004 0.00076 0.01014 0.01048 -2.42747 D7 -0.80799 -0.00017 0.00238 0.00689 0.00966 -0.79833 D8 2.31896 -0.00017 0.00269 0.00612 0.00919 2.32816 D9 3.07615 -0.00003 -0.00419 0.00335 -0.00085 3.07531 D10 2.10772 0.00002 -0.00069 -0.00326 -0.00393 2.10379 D11 -1.59894 -0.00010 0.02354 0.00976 0.03238 -1.56655 D12 -0.03030 0.00007 -0.00704 -0.00455 -0.01157 -0.04186 D13 -0.99873 0.00012 -0.00355 -0.01116 -0.01465 -1.01338 D14 1.57780 0.00000 0.02068 0.00187 0.02166 1.59946 D15 3.06273 -0.00005 -0.00460 0.00443 -0.00015 3.06258 D16 -2.30528 0.00019 -0.01247 0.02009 0.00774 -2.29753 D17 1.48059 0.00009 -0.02974 -0.00247 -0.03145 1.44914 D18 -0.02776 0.00006 -0.00686 -0.00478 -0.01168 -0.03944 D19 0.88742 0.00030 -0.01473 0.01087 -0.00379 0.88363 D20 -1.60990 0.00020 -0.03200 -0.01168 -0.04298 -1.65287 D21 -3.07383 0.00005 0.00409 -0.00408 -0.00001 -3.07384 D22 2.29498 -0.00019 0.01199 -0.01968 -0.00782 2.28716 D23 -1.49565 -0.00007 0.02895 0.00278 0.03098 -1.46467 D24 0.02954 -0.00006 0.00688 0.00456 0.01149 0.04103 D25 -0.88484 -0.00031 0.01478 -0.01104 0.00368 -0.88116 D26 1.60771 -0.00019 0.03174 0.01142 0.04249 1.65020 D27 -3.06528 0.00003 0.00457 -0.00381 0.00076 -3.06452 D28 1.60924 0.00011 -0.02315 -0.00996 -0.03223 1.57701 D29 -2.09497 -0.00002 0.00108 0.00259 0.00365 -2.09132 D30 0.02849 -0.00006 0.00702 0.00478 0.01177 0.04026 D31 -1.58017 0.00002 -0.02070 -0.00136 -0.02122 -1.60140 D32 0.99880 -0.00012 0.00353 0.01119 0.01466 1.01346 D33 3.12660 0.00004 0.00035 -0.00069 -0.00034 3.12626 D34 -0.01510 0.00004 0.00005 -0.00051 -0.00045 -0.01556 D35 -0.00044 0.00000 -0.00001 0.00002 0.00001 -0.00043 D36 3.14105 0.00001 -0.00031 0.00020 -0.00010 3.14094 D37 -3.12658 -0.00004 -0.00036 0.00070 0.00034 -3.12624 D38 0.01509 -0.00004 -0.00010 0.00048 0.00038 0.01546 D39 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D40 -3.14104 -0.00001 0.00026 -0.00024 0.00003 -3.14102 D41 0.00003 0.00000 0.00006 -0.00005 0.00000 0.00004 D42 -3.14147 0.00000 -0.00020 0.00021 0.00002 -3.14145 D43 -3.14145 0.00000 0.00037 -0.00024 0.00012 -3.14132 D44 0.00023 0.00000 0.00011 0.00003 0.00014 0.00037 D45 -0.00010 0.00000 -0.00004 0.00003 0.00000 -0.00010 D46 3.14133 0.00000 0.00021 -0.00024 -0.00003 3.14130 D47 3.14141 0.00000 -0.00031 0.00027 -0.00004 3.14137 D48 -0.00034 0.00000 -0.00006 -0.00001 -0.00006 -0.00041 D49 0.00034 0.00000 -0.00009 0.00007 -0.00002 0.00032 D50 -3.14125 0.00000 -0.00022 0.00027 0.00005 -3.14120 D51 -3.14135 0.00000 0.00017 -0.00020 -0.00003 -3.14137 D52 0.00025 0.00000 0.00004 0.00000 0.00004 0.00029 D53 -0.00031 0.00000 0.00008 -0.00007 0.00002 -0.00029 D54 3.14128 0.00000 0.00021 -0.00026 -0.00005 3.14123 D55 3.14145 0.00000 -0.00018 0.00022 0.00004 3.14149 D56 -0.00014 0.00000 -0.00005 0.00002 -0.00003 -0.00017 D57 0.02924 -0.00007 0.00685 0.00462 0.01162 0.04086 D58 0.94090 -0.00013 0.00619 0.00107 0.00742 0.94832 D59 -0.66521 -0.00027 0.01457 0.00205 0.01707 -0.64814 D60 0.02804 -0.00007 0.00686 0.00466 0.01137 0.03942 D61 0.74175 -0.00006 -0.00282 0.00359 0.00076 0.74251 D62 -0.88571 0.00002 0.00613 0.00557 0.01155 -0.87417 D63 -0.02987 0.00007 -0.00688 -0.00443 -0.01117 -0.04105 D64 0.88470 -0.00002 -0.00618 -0.00553 -0.01156 0.87314 D65 -0.74384 0.00007 0.00275 -0.00331 -0.00056 -0.74440 D66 -0.02750 0.00006 -0.00683 -0.00483 -0.01180 -0.03929 D67 -0.93632 0.00012 -0.00632 -0.00196 -0.00841 -0.94473 D68 0.66504 0.00028 -0.01468 -0.00222 -0.01735 0.64769 D69 -0.00087 0.00000 -0.00005 0.00013 0.00006 -0.00081 D70 -0.99737 0.00023 -0.00114 0.00820 0.00732 -0.99005 D71 0.90630 0.00012 -0.00065 -0.00156 -0.00234 0.90396 D72 -0.09020 0.00035 -0.00174 0.00652 0.00492 -0.08528 D73 0.00090 0.00000 0.00005 -0.00013 -0.00007 0.00083 D74 0.46921 -0.00019 -0.04094 -0.01971 -0.06406 0.40515 D75 -0.46084 0.00019 0.04150 0.01949 0.06440 -0.39644 D76 0.00748 0.00000 0.00051 -0.00008 0.00040 0.00788 D77 0.00093 0.00000 0.00005 -0.00014 -0.00006 0.00087 D78 -0.48733 0.00046 0.04060 0.02047 0.06519 -0.42214 D79 0.49224 -0.00047 -0.04055 -0.02172 -0.06645 0.42578 D80 0.00398 -0.00002 0.00000 -0.00111 -0.00120 0.00278 D81 -0.00087 0.00000 -0.00005 0.00013 0.00006 -0.00081 D82 -0.91084 -0.00012 0.00058 0.00221 0.00288 -0.90796 D83 0.99198 -0.00022 0.00115 -0.00744 -0.00657 0.98540 D84 0.08201 -0.00034 0.00177 -0.00536 -0.00376 0.07825 Item Value Threshold Converged? Maximum Force 0.004997 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.179371 0.001800 NO RMS Displacement 0.022933 0.001200 NO Predicted change in Energy=-3.747230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 15:17:40 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011575 -0.083908 -0.223107 2 7 0 0.005176 -0.045674 2.153267 3 6 0 1.172506 -0.031147 2.845635 4 6 0 -1.167086 -0.020375 2.836958 5 6 0 1.210217 0.009825 4.250699 6 6 0 -1.214840 0.021033 4.241724 7 6 0 -0.004875 0.036559 4.960382 8 1 0 2.085446 -0.053074 2.258183 9 1 0 -2.075794 -0.033838 2.242723 10 1 0 2.165627 0.020338 4.765967 11 1 0 -2.173931 0.040504 4.749849 12 1 0 -0.008715 0.068766 6.046752 13 47 0 -0.004513 0.143420 -4.620000 14 47 0 -1.499586 1.335237 -2.344303 15 47 0 -1.396630 -1.424084 -2.437012 16 47 0 1.444488 -1.387373 -2.445700 17 47 0 1.463198 1.374503 -2.350935 18 47 0 0.032046 -2.622674 -4.594275 19 47 0 3.807641 0.007964 -3.011776 20 47 0 -0.042807 2.908277 -4.227338 21 47 0 -3.805454 -0.105017 -2.986902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.376691 0.000000 3 C 3.281421 1.357292 0.000000 4 C 3.279829 1.357303 2.339633 0.000000 5 C 4.632544 2.419591 1.406167 2.766071 0.000000 6 C 4.631396 2.419616 2.766082 1.406187 2.425100 7 C 5.184915 2.808337 2.421356 2.421345 1.407414 8 H 3.233990 2.082927 1.085837 3.303789 2.177178 9 H 3.231089 2.082926 3.303780 1.085839 3.851200 10 H 5.435225 3.390886 2.162549 3.850937 1.085551 11 H 5.433434 3.390895 3.850949 2.162543 3.420899 12 H 6.271751 3.895191 3.413564 3.413583 2.171423 13 Ag 4.402795 6.775914 7.559865 7.548817 8.954481 14 Ag 2.965982 4.939571 5.995209 5.365976 7.252158 15 Ag 2.946267 4.993570 6.037142 5.462403 7.319646 16 Ag 2.948251 5.002227 5.469145 6.049420 6.844618 17 Ag 2.960038 4.942729 5.391168 5.981497 6.745955 18 Ag 5.054984 7.222948 7.960460 7.964490 9.303317 19 Ag 4.711182 6.413992 6.422985 7.678308 7.712986 20 Ag 4.999000 7.031377 7.755266 7.729508 9.047000 21 Ag 4.712612 6.398888 7.668378 6.394176 8.806419 6 7 8 9 10 6 C 0.000000 7 C 1.407383 0.000000 8 H 3.851210 3.417508 0.000000 9 H 2.177213 3.417504 4.161314 0.000000 10 H 3.420875 2.179251 2.510140 4.935519 0.000000 11 H 1.085553 2.179254 4.935530 2.510146 4.339635 12 H 2.171438 1.086854 4.330545 4.330586 2.523989 13 Ag 8.944833 9.580979 7.191380 7.170677 9.634368 14 Ag 6.721902 7.568299 5.996894 4.821534 8.106706 15 Ag 6.835710 7.667588 6.004113 4.928892 8.164492 16 Ag 7.333299 7.679733 4.931297 6.017122 7.383078 17 Ag 7.243405 7.576324 4.865093 5.967377 7.278562 18 Ag 9.306922 9.917881 7.601018 7.608522 9.957501 19 Ag 8.822628 8.836934 5.544560 7.888366 7.949192 20 Ag 9.024127 9.626132 7.440500 7.392616 9.700357 21 Ag 7.679857 8.810436 7.887732 5.508699 9.786547 11 12 13 14 15 11 H 0.000000 12 H 2.524068 0.000000 13 Ag 9.618266 10.667015 0.000000 14 Ag 7.242793 8.616057 2.972284 0.000000 15 Ag 7.375648 8.725203 3.026631 2.762797 0.000000 16 Ag 8.179714 8.738071 3.028286 4.011292 2.841368 17 Ag 8.088843 8.625116 2.969579 2.963052 4.002264 18 Ag 9.963509 10.976200 2.766455 4.803471 2.851581 19 Ag 9.799137 9.829812 4.139716 5.511246 5.428218 20 Ag 9.662075 10.659312 2.792863 2.853504 4.879289 21 Ag 7.908246 9.800629 4.144379 2.793616 2.800848 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.763565 0.000000 18 Ag 2.852602 4.801895 0.000000 19 Ag 2.802124 2.792947 4.866177 0.000000 20 Ag 4.882509 2.853315 5.543615 4.971454 0.000000 21 Ag 5.431319 5.509277 4.862987 7.613973 4.977563 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.167213 -0.021841 -0.117071 2 7 0 -4.543834 -0.029660 -0.100624 3 6 0 -5.229419 -1.201051 -0.108176 4 6 0 -5.234618 1.138193 -0.065849 5 6 0 -6.634552 -1.247412 -0.080646 6 6 0 -6.639961 1.177284 -0.036731 7 6 0 -7.351593 -0.036904 -0.044099 8 1 0 -4.636426 -2.110210 -0.136976 9 1 0 -4.645647 2.050411 -0.061616 10 1 0 -7.144260 -2.205831 -0.087730 11 1 0 -7.153880 2.133080 -0.009035 12 1 0 -8.438215 -0.039762 -0.021842 13 47 0 2.227252 0.016523 0.150905 14 47 0 -0.067989 1.482217 1.341736 15 47 0 0.050496 1.417076 -1.417751 16 47 0 0.075579 -1.424181 -1.419188 17 47 0 -0.044269 -1.480740 1.341198 18 47 0 2.226981 0.017181 -2.615550 19 47 0 0.642807 -3.802662 -0.050620 20 47 0 1.809161 0.015204 2.912297 21 47 0 0.574134 3.810994 -0.061391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0772291 0.0691076 0.0565256 Leave Link 202 at Thu Jul 17 15:17:51 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3218.4167221299 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 Thu Jul 17 15:18:02 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= 42538 LenC2= 6822 LenP2D= 27704. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 272466 NUsed= 281826 NTot= 281858 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 15:18:28 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 15:18:39 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13440.2030180263 Leave Link 401 at Thu Jul 17 15:19:07 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 281825 words used for storage of precomputed grid. IEnd= 626027 IEndB= 626027 NGot=1009254400 MDV=1008737734 LenX=1008737734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30435818921 DIIS: error= 1.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30435818921 IErMin= 1 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.93D-04 MaxDP=8.51D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-04 CP: 1.00D+00 E= -1706.30475300129 Delta-E= -0.000394812084 Rises=F Damp=T DIIS: error= 7.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30475300129 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 7.57D-04 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 Coeff-Com: -0.861D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.185D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=5.60D-03 DE=-3.95D-04 OVMax= 7.42D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 2.08D+00 E= -1706.30505934901 Delta-E= -0.000306347719 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30505934901 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 8.84D-05 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.717D+00 0.137D+01 0.350D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.171D+00 0.327D+00 0.845D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=7.35D-03 DE=-3.06D-04 OVMax= 1.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.00D-05 CP: 1.00D+00 2.16D+00 -5.20D-01 E= -1706.30473371212 Delta-E= 0.000325636887 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.30505934901 IErMin= 2 ErrMin= 7.57D-04 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 8.84D-05 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.224D+00 0.414D+00 0.560D+00 0.249D+00 Coeff-En: 0.000D+00 0.000D+00 0.708D+00 0.292D+00 Coeff: -0.414D-01 0.766D-01 0.680D+00 0.284D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.26D-05 MaxDP=3.92D-03 DE= 3.26D-04 OVMax= 7.02D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 2.13D+00 2.56D-01 4.21D-01 E= -1706.30518413450 Delta-E= -0.000450422383 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30518413450 IErMin= 5 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.279D-01 0.442D-01 0.399D+00 0.130D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.000D+00 0.860D+00 Coeff: -0.278D-01 0.441D-01 0.398D+00 0.130D+00 0.456D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=8.32D-04 DE=-4.50D-04 OVMax= 1.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 2.13D+00 4.52D-01 3.33D-01 6.13D-01 E= -1706.30519983392 Delta-E= -0.000015699415 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30519983392 IErMin= 6 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.458D-01 0.132D+00 0.363D-01 0.235D+00 0.620D+00 Coeff: 0.224D-01-0.458D-01 0.132D+00 0.363D-01 0.235D+00 0.620D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=4.17D-05 DE=-1.57D-05 OVMax= 1.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.72D-07 CP: 1.00D+00 2.13D+00 4.54D-01 3.41D-01 6.72D-01 CP: 8.71D-01 E= -1706.30519986226 Delta-E= -0.000000028340 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30519986226 IErMin= 7 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.321D-01 0.249D-01 0.429D-02 0.779D-01 0.346D+00 Coeff-Com: 0.563D+00 Coeff: 0.165D-01-0.321D-01 0.249D-01 0.429D-02 0.779D-01 0.346D+00 Coeff: 0.563D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=1.64D-05 DE=-2.83D-08 OVMax= 6.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 2.13D+00 4.55D-01 3.45D-01 6.71D-01 CP: 9.21D-01 8.78D-01 E= -1706.30519986806 Delta-E= -0.000000005798 Rises=F Damp=F DIIS: error= 9.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30519986806 IErMin= 8 ErrMin= 9.87D-07 ErrMax= 9.87D-07 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-02-0.115D-01 0.273D-02-0.132D-03 0.188D-01 0.107D+00 Coeff-Com: 0.275D+00 0.602D+00 Coeff: 0.600D-02-0.115D-01 0.273D-02-0.132D-03 0.188D-01 0.107D+00 Coeff: 0.275D+00 0.602D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=6.02D-06 DE=-5.80D-09 OVMax= 3.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 2.13D+00 4.55D-01 3.46D-01 6.81D-01 CP: 9.20D-01 9.75D-01 8.63D-01 E= -1706.30519986890 Delta-E= -0.000000000843 Rises=F Damp=F DIIS: error= 7.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30519986890 IErMin= 9 ErrMin= 7.32D-07 ErrMax= 7.32D-07 EMaxC= 1.00D-01 BMatC= 9.11D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.328D-03-0.391D-02-0.105D-02-0.556D-02-0.867D-02 Coeff-Com: 0.411D-01 0.394D+00 0.585D+00 Coeff: 0.223D-03-0.328D-03-0.391D-02-0.105D-02-0.556D-02-0.867D-02 Coeff: 0.411D-01 0.394D+00 0.585D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.68D-06 DE=-8.43D-10 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 1.00D+00 2.13D+00 4.55D-01 3.46D-01 6.82D-01 CP: 9.36D-01 1.01D+00 1.03D+00 7.72D-01 E= -1706.30519986512 Delta-E= 0.000000003784 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30519986890 IErMin=10 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 9.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.223D-02-0.321D-02-0.662D-03-0.789D-02-0.290D-01 Coeff-Com: -0.296D-01 0.164D+00 0.404D+00 0.501D+00 Coeff: -0.113D-02 0.223D-02-0.321D-02-0.662D-03-0.789D-02-0.290D-01 Coeff: -0.296D-01 0.164D+00 0.404D+00 0.501D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=1.42D-06 DE= 3.78D-09 OVMax= 8.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 2.13D+00 4.55D-01 3.46D-01 6.82D-01 CP: 9.42D-01 1.03D+00 1.05D+00 8.94D-01 6.47D-01 E= -1706.30519986733 Delta-E= -0.000000002218 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.30519986890 IErMin=11 ErrMin= 6.74D-08 ErrMax= 6.74D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-03 0.125D-02-0.113D-02-0.210D-03-0.335D-02-0.149D-01 Coeff-Com: -0.229D-01 0.272D-01 0.122D+00 0.250D+00 0.642D+00 Coeff: -0.642D-03 0.125D-02-0.113D-02-0.210D-03-0.335D-02-0.149D-01 Coeff: -0.229D-01 0.272D-01 0.122D+00 0.250D+00 0.642D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=6.43D-07 DE=-2.22D-09 OVMax= 3.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 2.13D+00 4.55D-01 3.46D-01 6.83D-01 CP: 9.43D-01 1.04D+00 1.07D+00 9.00D-01 7.34D-01 CP: 8.99D-01 E= -1706.30519986739 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.30519986890 IErMin=12 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.334D-03-0.112D-03-0.896D-05-0.591D-03-0.371D-02 Coeff-Com: -0.806D-02-0.122D-01 0.118D-02 0.677D-01 0.387D+00 0.569D+00 Coeff: -0.173D-03 0.334D-03-0.112D-03-0.896D-05-0.591D-03-0.371D-02 Coeff: -0.806D-02-0.122D-01 0.118D-02 0.677D-01 0.387D+00 0.569D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=1.58D-07 DE=-5.28D-11 OVMax= 1.15D-06 SCF Done: E(RB+HF-LYP) = -1706.30519987 A.U. after 12 cycles Convg = 0.6690D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864933367673D+02 PE=-1.014648279554D+04 EE= 4.435267536780D+03 Leave Link 502 at Thu Jul 17 15:27:20 2008, MaxMem= 1009254400 cpu: 1925.0 (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= 42538 LenC2= 6822 LenP2D= 27704. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 15:27:54 2008, MaxMem= 1009254400 cpu: 91.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 15:28:05 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 15:30:41 2008, MaxMem= 1009254400 cpu: 582.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.09074262D+00-1.46034109D-02 6.12998656D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000029780 -0.000349866 -0.002885487 2 7 -0.000006409 0.000015906 -0.002879416 3 6 0.001721430 0.000017952 0.002065033 4 6 -0.001730013 0.000037418 0.002056451 5 6 0.000240783 -0.000049167 -0.000825937 6 6 -0.000250452 -0.000048282 -0.000846532 7 6 0.000014080 0.000035188 0.000837736 8 1 -0.000083075 0.000033681 -0.000031197 9 1 0.000083899 0.000028165 -0.000031040 10 1 -0.000043569 -0.000003369 -0.000049957 11 1 0.000046246 -0.000006074 -0.000047461 12 1 -0.000002284 -0.000012752 -0.000164706 13 47 0.000003591 0.000323014 -0.000376817 14 47 0.001560429 0.001195295 0.001060724 15 47 -0.000972424 -0.000675183 0.000830475 16 47 0.001007925 -0.000521606 0.000809413 17 47 -0.001566521 0.001179993 0.001081970 18 47 0.000038219 -0.001666958 -0.000737428 19 47 0.000995467 0.000270371 0.000101880 20 47 -0.000002595 -0.000113480 -0.000101656 21 47 -0.001024946 0.000309754 0.000133950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885487 RMS 0.000920196 Leave Link 716 at Thu Jul 17 15:30:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002037279 RMS 0.000335127 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 31 32 Trust test= 1.25D+00 RLast= 3.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00230 0.01029 0.01208 0.01318 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02130 0.02160 0.02167 0.02303 0.02410 Eigenvalues --- 0.02674 0.02821 0.03004 0.03142 0.03384 Eigenvalues --- 0.04419 0.05623 0.05660 0.05936 0.06250 Eigenvalues --- 0.06641 0.06772 0.07001 0.07037 0.07781 Eigenvalues --- 0.07969 0.08682 0.08734 0.09338 0.09670 Eigenvalues --- 0.10438 0.12636 0.16000 0.16000 0.16000 Eigenvalues --- 0.16059 0.16380 0.22000 0.22101 0.24556 Eigenvalues --- 0.24997 0.35038 0.35070 0.35201 0.35240 Eigenvalues --- 0.36326 0.40793 0.42346 0.44570 0.45914 Eigenvalues --- 0.53636 0.638941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70183158D-04. Quartic linear search produced a step of 0.47922. Iteration 1 RMS(Cart)= 0.01801925 RMS(Int)= 0.00051195 Iteration 2 RMS(Cart)= 0.00021810 RMS(Int)= 0.00042890 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00042890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49129 0.00008 0.00382 0.00035 0.00417 4.49546 R2 5.60489 -0.00094 -0.02465 -0.00342 -0.02808 5.57681 R3 5.56764 -0.00063 0.01780 -0.03016 -0.01231 5.55533 R4 5.57139 -0.00062 0.01793 -0.03007 -0.01207 5.55932 R5 5.59366 -0.00092 -0.02419 -0.00313 -0.02733 5.56633 R6 2.56491 0.00204 0.00366 0.00270 0.00636 2.57127 R7 2.56493 0.00203 0.00365 0.00269 0.00634 2.57127 R8 2.65727 -0.00055 -0.00188 -0.00075 -0.00263 2.65464 R9 2.05193 -0.00005 -0.00048 0.00007 -0.00040 2.05153 R10 2.65731 -0.00056 -0.00190 -0.00076 -0.00266 2.65465 R11 2.05194 -0.00005 -0.00048 0.00007 -0.00040 2.05153 R12 2.65963 0.00047 0.00068 0.00036 0.00103 2.66066 R13 2.05139 -0.00006 -0.00015 0.00000 -0.00016 2.05124 R14 2.65957 0.00049 0.00070 0.00039 0.00109 2.66066 R15 2.05140 -0.00006 -0.00015 -0.00001 -0.00016 2.05124 R16 2.05386 -0.00016 -0.00071 -0.00019 -0.00090 2.05296 R17 5.61680 0.00018 0.00412 -0.00655 -0.00216 5.61465 R18 5.71950 0.00007 -0.01296 -0.00908 -0.02182 5.69769 R19 5.72263 0.00004 -0.01285 -0.00958 -0.02221 5.70042 R20 5.61169 0.00020 0.00438 -0.00661 -0.00198 5.60971 R21 5.22784 0.00101 0.01699 -0.00798 0.00884 5.23668 R22 7.82293 0.00041 0.06271 0.04158 0.10288 7.92581 R23 5.27775 0.00019 0.00205 -0.02548 -0.02351 5.25423 R24 7.83174 0.00042 0.06308 0.04228 0.10392 7.93566 R25 5.22093 0.00083 0.00559 0.01012 0.01475 5.23568 R26 5.59936 -0.00052 0.01061 -0.00731 0.00356 5.60292 R27 5.39234 -0.00015 -0.00354 0.00278 -0.00065 5.39169 R28 5.27917 0.00030 0.00051 0.01750 0.01893 5.29810 R29 5.36941 0.00079 -0.00477 0.02708 0.02276 5.39216 R30 5.38871 0.00062 -0.01753 0.02280 0.00542 5.39413 R31 5.29284 0.00049 0.00559 0.01363 0.02032 5.31316 R32 5.22238 0.00081 0.00574 0.00964 0.01443 5.23682 R33 5.39064 0.00060 -0.01840 0.02295 0.00469 5.39533 R34 5.29525 0.00045 0.00576 0.01245 0.01930 5.31454 R35 5.27790 0.00033 0.00012 0.01819 0.01921 5.29711 R36 5.39198 -0.00014 -0.00324 0.00266 -0.00047 5.39151 A1 2.35465 -0.00023 -0.00257 -0.00516 -0.00773 2.34692 A2 2.43005 -0.00020 0.00021 -0.00424 -0.00400 2.42605 A3 2.43748 -0.00019 0.00018 -0.00398 -0.00376 2.43372 A4 2.36335 -0.00023 -0.00257 -0.00509 -0.00765 2.35570 A5 1.49073 0.00042 0.00255 0.00893 0.01141 1.50214 A6 1.48905 0.00043 0.00259 0.00901 0.01153 1.50059 A7 2.10354 0.00037 0.00215 0.00103 0.00318 2.10672 A8 2.10165 0.00039 0.00223 0.00108 0.00330 2.10495 A9 2.07790 -0.00076 -0.00438 -0.00209 -0.00647 2.07143 A10 2.13304 0.00009 0.00187 0.00069 0.00257 2.13561 A11 2.03410 -0.00012 -0.00244 -0.00107 -0.00351 2.03059 A12 2.11604 0.00003 0.00057 0.00037 0.00094 2.11698 A13 2.13304 0.00008 0.00188 0.00068 0.00256 2.13560 A14 2.03408 -0.00011 -0.00243 -0.00107 -0.00350 2.03058 A15 2.11607 0.00003 0.00055 0.00039 0.00094 2.11700 A16 2.07288 0.00027 0.00117 0.00062 0.00178 2.07466 A17 2.09229 -0.00016 -0.00010 -0.00056 -0.00066 2.09163 A18 2.11802 -0.00011 -0.00107 -0.00005 -0.00112 2.11690 A19 2.07287 0.00027 0.00117 0.00063 0.00180 2.07467 A20 2.09225 -0.00016 -0.00006 -0.00055 -0.00060 2.09164 A21 2.11807 -0.00011 -0.00111 -0.00008 -0.00119 2.11687 A22 2.07665 0.00006 -0.00172 -0.00052 -0.00225 2.07440 A23 2.10323 -0.00003 0.00089 0.00027 0.00116 2.10440 A24 2.10330 -0.00003 0.00083 0.00025 0.00108 2.10439 A25 1.46424 0.00012 0.00277 0.00588 0.00851 1.47275 A26 1.98281 0.00017 -0.00168 0.01003 0.00811 1.99091 A27 1.75065 -0.00011 -0.00778 -0.00219 -0.00990 1.74074 A28 1.46150 0.00012 0.00284 0.00592 0.00861 1.47011 A29 1.69755 0.00014 -0.00644 0.00324 -0.00324 1.69431 A30 1.98777 0.00009 0.00054 0.00781 0.00809 1.99586 A31 1.98892 0.00008 0.00057 0.00774 0.00805 1.99697 A32 1.69674 0.00014 -0.00653 0.00328 -0.00329 1.69345 A33 1.98327 0.00017 -0.00188 0.01009 0.00796 1.99123 A34 1.74878 -0.00011 -0.00778 -0.00235 -0.01007 1.73871 A35 1.52228 0.00015 -0.00074 0.00559 0.00464 1.52692 A36 2.99123 0.00013 -0.00391 0.01659 0.01240 3.00363 A37 1.51929 0.00017 -0.00040 0.00576 0.00513 1.52442 A38 1.56120 -0.00011 -0.00213 0.00066 -0.00129 1.55990 A39 2.33162 0.00001 -0.01806 -0.00366 -0.02181 2.30981 A40 1.56216 -0.00012 -0.00218 0.00046 -0.00154 1.56062 A41 1.67039 -0.00025 -0.00040 -0.00995 -0.01029 1.66010 A42 2.06644 0.00003 -0.00530 0.00328 -0.00228 2.06416 A43 1.91598 -0.00006 -0.00585 -0.00990 -0.01590 1.90009 A44 1.54669 0.00013 -0.00138 0.00335 0.00198 1.54867 A45 2.10529 -0.00004 -0.00362 -0.00629 -0.00988 2.09541 A46 2.55287 0.00014 0.00860 0.00756 0.01491 2.56778 A47 2.15772 -0.00008 0.01808 0.00202 0.02019 2.17791 A48 1.65746 -0.00028 -0.00527 -0.00423 -0.00942 1.64804 A49 2.11788 -0.00016 0.00075 -0.00617 -0.00552 2.11235 A50 1.92236 -0.00019 -0.01891 -0.00183 -0.02050 1.90186 A51 1.59526 -0.00014 0.00141 -0.00346 -0.00205 1.59321 A52 2.05313 0.00010 0.00826 -0.00387 0.00445 2.05758 A53 2.59303 -0.00016 0.01026 0.00274 0.01156 2.60458 A54 2.07181 0.00025 0.02488 0.00914 0.03387 2.10568 A55 1.65613 -0.00028 -0.00531 -0.00415 -0.00938 1.64675 A56 2.11603 -0.00016 0.00099 -0.00624 -0.00536 2.11067 A57 1.91987 -0.00017 -0.01873 -0.00134 -0.01985 1.90002 A58 1.59037 -0.00012 0.00149 -0.00321 -0.00174 1.58863 A59 2.58739 -0.00013 0.01006 0.00320 0.01186 2.59925 A60 2.05100 0.00011 0.00833 -0.00372 0.00467 2.05566 A61 2.07265 0.00024 0.02449 0.00896 0.03331 2.10596 A62 1.67362 -0.00025 -0.00054 -0.01003 -0.01050 1.66312 A63 1.91843 -0.00006 -0.00569 -0.00998 -0.01580 1.90263 A64 2.07001 0.00003 -0.00555 0.00324 -0.00258 2.06744 A65 1.55086 0.00012 -0.00152 0.00332 0.00181 1.55267 A66 2.55600 0.00012 0.00859 0.00727 0.01464 2.57064 A67 2.10725 -0.00005 -0.00371 -0.00635 -0.01003 2.09722 A68 2.15371 -0.00008 0.01800 0.00194 0.02003 2.17374 D1 -2.37475 0.00015 -0.00264 0.00691 0.00408 -2.37067 D2 0.75173 0.00017 -0.00287 0.00792 0.00486 0.75659 D3 2.39947 0.00002 -0.00340 0.00722 0.00401 2.40348 D4 -0.75724 0.00004 -0.00362 0.00823 0.00480 -0.75244 D5 0.72923 -0.00004 0.00525 -0.00526 -0.00019 0.72904 D6 -2.42747 -0.00002 0.00502 -0.00425 0.00059 -2.42688 D7 -0.79833 -0.00016 0.00463 -0.00490 -0.00009 -0.79842 D8 2.32816 -0.00014 0.00441 -0.00390 0.00069 2.32885 D9 3.07531 0.00002 -0.00041 0.00078 0.00039 3.07570 D10 2.10379 0.00014 -0.00188 0.01307 0.01121 2.11500 D11 -1.56655 -0.00006 0.01552 0.00575 0.02088 -1.54568 D12 -0.04186 0.00015 -0.00554 0.00878 0.00326 -0.03860 D13 -1.01338 0.00027 -0.00702 0.02106 0.01408 -0.99930 D14 1.59946 0.00008 0.01038 0.01375 0.02374 1.62321 D15 3.06258 0.00001 -0.00007 -0.00025 -0.00030 3.06227 D16 -2.29753 0.00004 0.00371 -0.00424 -0.00045 -2.29798 D17 1.44914 0.00012 -0.01507 -0.00948 -0.02428 1.42486 D18 -0.03944 0.00014 -0.00560 0.00846 0.00287 -0.03656 D19 0.88363 0.00018 -0.00182 0.00447 0.00273 0.88636 D20 -1.65287 0.00026 -0.02060 -0.00077 -0.02110 -1.67397 D21 -3.07384 -0.00001 -0.00001 0.00020 0.00018 -3.07366 D22 2.28716 -0.00005 -0.00375 0.00405 0.00022 2.28737 D23 -1.46467 -0.00010 0.01485 0.00962 0.02422 -1.44046 D24 0.04103 -0.00015 0.00551 -0.00856 -0.00306 0.03798 D25 -0.88116 -0.00020 0.00177 -0.00471 -0.00302 -0.88417 D26 1.65020 -0.00025 0.02036 0.00086 0.02098 1.67118 D27 -3.06452 -0.00002 0.00036 -0.00058 -0.00024 -3.06476 D28 1.57701 0.00007 -0.01545 -0.00515 -0.02021 1.55679 D29 -2.09132 -0.00014 0.00175 -0.01292 -0.01119 -2.10251 D30 0.04026 -0.00015 0.00564 -0.00868 -0.00307 0.03718 D31 -1.60140 -0.00005 -0.01017 -0.01324 -0.02305 -1.62445 D32 1.01346 -0.00026 0.00703 -0.02101 -0.01403 0.99943 D33 3.12626 0.00004 -0.00016 0.00101 0.00085 3.12711 D34 -0.01556 0.00004 -0.00022 0.00113 0.00092 -0.01464 D35 -0.00043 0.00001 0.00001 -0.00001 0.00000 -0.00043 D36 3.14094 0.00001 -0.00005 0.00011 0.00006 3.14101 D37 -3.12624 -0.00004 0.00016 -0.00106 -0.00090 -3.12714 D38 0.01546 -0.00004 0.00018 -0.00099 -0.00081 0.01465 D39 0.00046 -0.00001 -0.00001 -0.00004 -0.00004 0.00042 D40 -3.14102 -0.00001 0.00001 0.00003 0.00004 -3.14098 D41 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D42 -3.14145 0.00000 0.00001 -0.00002 -0.00002 -3.14147 D43 -3.14132 -0.00001 0.00006 -0.00008 -0.00002 -3.14134 D44 0.00037 0.00000 0.00007 -0.00015 -0.00009 0.00028 D45 -0.00010 0.00001 0.00000 0.00005 0.00005 -0.00006 D46 3.14130 0.00000 -0.00001 0.00015 0.00013 3.14143 D47 3.14137 0.00000 -0.00002 -0.00002 -0.00004 3.14133 D48 -0.00041 0.00000 -0.00003 0.00007 0.00004 -0.00037 D49 0.00032 0.00000 -0.00001 -0.00004 -0.00004 0.00028 D50 -3.14120 0.00000 0.00002 -0.00018 -0.00016 -3.14136 D51 -3.14137 0.00000 -0.00001 0.00004 0.00002 -3.14135 D52 0.00029 0.00000 0.00002 -0.00011 -0.00009 0.00020 D53 -0.00029 0.00000 0.00001 -0.00001 0.00000 -0.00029 D54 3.14123 0.00000 -0.00002 0.00014 0.00011 3.14135 D55 3.14149 0.00000 0.00002 -0.00011 -0.00009 3.14140 D56 -0.00017 0.00000 -0.00001 0.00004 0.00003 -0.00014 D57 0.04086 -0.00015 0.00557 -0.00871 -0.00312 0.03774 D58 0.94832 -0.00012 0.00356 -0.00180 0.00183 0.95015 D59 -0.64814 -0.00028 0.00818 -0.00897 -0.00042 -0.64856 D60 0.03942 -0.00015 0.00545 -0.00843 -0.00304 0.03638 D61 0.74251 -0.00014 0.00036 -0.00960 -0.00927 0.73324 D62 -0.87417 -0.00010 0.00553 -0.01294 -0.00755 -0.88172 D63 -0.04105 0.00016 -0.00536 0.00853 0.00323 -0.03781 D64 0.87314 0.00011 -0.00554 0.01309 0.00769 0.88083 D65 -0.74440 0.00016 -0.00027 0.00996 0.00971 -0.73469 D66 -0.03929 0.00015 -0.00565 0.00862 0.00294 -0.03635 D67 -0.94473 0.00011 -0.00403 0.00183 -0.00227 -0.94700 D68 0.64769 0.00028 -0.00832 0.00909 0.00040 0.64808 D69 -0.00081 0.00000 0.00003 -0.00003 -0.00001 -0.00082 D70 -0.99005 0.00014 0.00351 0.00137 0.00504 -0.98501 D71 0.90396 0.00017 -0.00112 0.00703 0.00577 0.90973 D72 -0.08528 0.00031 0.00236 0.00844 0.01082 -0.07446 D73 0.00083 0.00000 -0.00003 0.00004 0.00001 0.00084 D74 0.40515 -0.00007 -0.03070 -0.01454 -0.04703 0.35812 D75 -0.39644 0.00007 0.03086 0.01463 0.04730 -0.34914 D76 0.00788 0.00000 0.00019 0.00006 0.00026 0.00814 D77 0.00087 0.00000 -0.00003 0.00003 0.00001 0.00087 D78 -0.42214 0.00027 0.03124 0.01761 0.05084 -0.37130 D79 0.42578 -0.00029 -0.03185 -0.01833 -0.05218 0.37361 D80 0.00278 -0.00002 -0.00057 -0.00075 -0.00135 0.00143 D81 -0.00081 0.00000 0.00003 -0.00003 -0.00001 -0.00082 D82 -0.90796 -0.00018 0.00138 -0.00712 -0.00561 -0.91357 D83 0.98540 -0.00013 -0.00315 -0.00137 -0.00469 0.98071 D84 0.07825 -0.00030 -0.00180 -0.00845 -0.01029 0.06796 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.149052 0.001800 NO RMS Displacement 0.018120 0.001200 NO Predicted change in Energy=-2.000049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 15:31:03 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011599 -0.084460 -0.242450 2 7 0 0.005079 -0.045282 2.136114 3 6 0 1.173053 -0.028872 2.833937 4 6 0 -1.167875 -0.022071 2.825343 5 6 0 1.209780 0.011611 4.237650 6 6 0 -1.214654 0.018637 4.228754 7 6 0 -0.005001 0.036007 4.949027 8 1 0 2.085664 -0.048970 2.246303 9 1 0 -2.076245 -0.036905 2.231017 10 1 0 2.165117 0.023539 4.752851 11 1 0 -2.173648 0.036165 4.736953 12 1 0 -0.008899 0.067643 6.034937 13 47 0 -0.004454 0.141227 -4.607035 14 47 0 -1.499473 1.342341 -2.337688 15 47 0 -1.403479 -1.424581 -2.443307 16 47 0 1.449699 -1.389284 -2.452400 17 47 0 1.465220 1.379781 -2.344685 18 47 0 0.030753 -2.629662 -4.597059 19 47 0 3.839789 0.012112 -2.934883 20 47 0 -0.040896 2.896345 -4.234563 21 47 0 -3.837440 -0.096059 -2.908027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.378896 0.000000 3 C 3.288803 1.360658 0.000000 4 C 3.287310 1.360660 2.340953 0.000000 5 C 4.638551 2.423013 1.404776 2.765680 0.000000 6 C 4.637456 2.423010 2.765667 1.404780 2.424461 7 C 5.192901 2.814106 2.421906 2.421917 1.407959 8 H 3.239892 2.083504 1.085623 3.304773 2.176305 9 H 3.237189 2.083504 3.304772 1.085625 3.850571 10 H 5.440802 3.393790 2.160826 3.850480 1.085469 11 H 5.439146 3.393795 3.850468 2.160839 3.420160 12 H 6.279263 3.900483 3.413609 3.413615 2.172225 13 Ag 4.370445 6.745734 7.535484 7.524656 8.928583 14 Ag 2.951122 4.919763 5.980662 5.350558 7.235050 15 Ag 2.939752 4.985739 6.036209 5.457217 7.316211 16 Ag 2.941866 4.994770 5.465584 6.047771 6.839359 17 Ag 2.945574 4.923452 5.374737 5.968884 6.727873 18 Ag 5.043911 7.212163 7.955417 7.957908 9.296155 19 Ag 4.681192 6.357933 6.355505 7.632698 7.639514 20 Ag 4.982462 7.017180 7.745596 7.722015 9.036829 21 Ag 4.681938 6.341205 7.621004 6.324839 8.749098 6 7 8 9 10 6 C 0.000000 7 C 1.407961 0.000000 8 H 3.850556 3.418014 0.000000 9 H 2.176323 3.418033 4.161955 0.000000 10 H 3.420168 2.179003 2.508854 4.934821 0.000000 11 H 1.085469 2.178992 4.934807 2.508893 4.338812 12 H 2.172221 1.086378 4.330651 4.330666 2.524289 13 Ag 8.919124 9.556641 7.167497 7.147237 9.608764 14 Ag 6.704586 7.552229 5.983471 4.807083 8.089758 15 Ag 6.828978 7.663919 6.004904 4.922150 8.161900 16 Ag 7.329314 7.676505 4.927343 6.016278 7.377230 17 Ag 7.228039 7.560788 4.848037 5.957015 7.259770 18 Ag 9.298361 9.911349 7.596989 7.601608 9.950668 19 Ag 8.767276 8.771489 5.470409 7.854195 7.868031 20 Ag 9.015911 9.618792 7.429588 7.385819 9.689846 21 Ag 7.604328 8.742902 7.851911 5.432778 9.733141 11 12 13 14 15 11 H 0.000000 12 H 2.524261 0.000000 13 Ag 9.593047 10.642227 0.000000 14 Ag 7.225728 8.599274 2.971143 0.000000 15 Ag 7.367705 8.720792 3.015086 2.770600 0.000000 16 Ag 8.176022 8.734130 3.016534 4.021511 2.853411 17 Ag 8.074420 8.608880 2.968532 2.964937 4.012930 18 Ag 9.954386 10.968882 2.771131 4.819041 2.854451 19 Ag 9.747773 9.760797 4.194158 5.534787 5.458717 20 Ag 9.654914 10.652005 2.780421 2.853158 4.871923 21 Ag 7.825050 9.729395 4.199370 2.803635 2.811601 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.771203 0.000000 18 Ag 2.855084 4.817315 0.000000 19 Ag 2.812335 2.803111 4.924485 0.000000 20 Ag 4.874895 2.853067 5.538348 5.006764 0.000000 21 Ag 5.462038 5.532961 4.922895 7.678038 5.012776 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.135885 -0.024548 -0.121602 2 7 0 -4.514721 -0.035505 -0.108851 3 6 0 -5.204165 -1.208542 -0.115203 4 6 0 -5.212683 1.132104 -0.078278 5 6 0 -6.607934 -1.255804 -0.090839 6 6 0 -6.616762 1.168340 -0.052614 7 6 0 -7.328360 -0.046544 -0.058790 8 1 0 -4.609719 -2.116602 -0.140456 9 1 0 -4.624855 2.044808 -0.074835 10 1 0 -7.116270 -2.214866 -0.096908 11 1 0 -7.132089 2.123378 -0.028449 12 1 0 -8.414553 -0.050803 -0.039210 13 47 0 2.225706 0.019730 0.152894 14 47 0 -0.067595 1.482891 1.347724 15 47 0 0.069290 1.423377 -1.418853 16 47 0 0.098756 -1.429882 -1.420060 17 47 0 -0.039436 -1.481912 1.347206 18 47 0 2.246608 0.020222 -2.618158 19 47 0 0.583105 -3.834358 -0.044149 20 47 0 1.822557 0.017948 2.903931 21 47 0 0.501575 3.843240 -0.054121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0765616 0.0694756 0.0564157 Leave Link 202 at Thu Jul 17 15:31:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.7912594286 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 Thu Jul 17 15:31:25 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= 42538 LenC2= 6823 LenP2D= 27713. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 15:31:51 2008, MaxMem= 1009254400 cpu: 58.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 15:32:02 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13443.5678615879 Leave Link 401 at Thu Jul 17 15:32:30 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30518690497 DIIS: error= 6.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30518690497 IErMin= 1 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=5.98D-03 OVMax= 9.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 1.00D+00 E= -1706.30544355744 Delta-E= -0.000256652477 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30544355744 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.111D+00 0.889D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D+00 0.890D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=2.84D-03 DE=-2.57D-04 OVMax= 3.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.38D-05 CP: 1.00D+00 1.05D+00 E= -1706.30541290620 Delta-E= 0.000030651239 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30544355744 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 1.29D-05 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.292D-01 0.661D+00 0.368D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.798D-02 0.689D+00 0.319D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=1.74D-03 DE= 3.07D-05 OVMax= 2.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.06D+00 4.98D-01 E= -1706.30546078076 Delta-E= -0.000047874558 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30546078076 IErMin= 4 ErrMin= 6.04D-05 ErrMax= 6.04D-05 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.313D+00 0.126D+00 0.579D+00 Coeff: -0.173D-01 0.313D+00 0.126D+00 0.579D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=1.57D-04 DE=-4.79D-05 OVMax= 6.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.07D+00 4.52D-01 9.45D-01 E= -1706.30546148142 Delta-E= -0.000000700664 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30546148142 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.396D-01 0.270D-02 0.292D+00 0.669D+00 Coeff: -0.375D-02 0.396D-01 0.270D-02 0.292D+00 0.669D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=7.97D-05 DE=-7.01D-07 OVMax= 3.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.07D+00 4.60D-01 1.03D+00 8.69D-01 E= -1706.30546156595 Delta-E= -0.000000084528 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30546156595 IErMin= 6 ErrMin= 4.97D-06 ErrMax= 4.97D-06 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-04-0.208D-01-0.164D-01 0.104D+00 0.418D+00 0.515D+00 Coeff: 0.585D-04-0.208D-01-0.164D-01 0.104D+00 0.418D+00 0.515D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=4.09D-05 DE=-8.45D-08 OVMax= 1.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.74D-07 CP: 1.00D+00 1.07D+00 4.71D-01 1.04D+00 1.00D+00 CP: 8.83D-01 E= -1706.30546159204 Delta-E= -0.000000026088 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30546159204 IErMin= 7 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-03-0.179D-01-0.103D-01 0.120D-01 0.120D+00 0.270D+00 Coeff-Com: 0.626D+00 Coeff: 0.707D-03-0.179D-01-0.103D-01 0.120D-01 0.120D+00 0.270D+00 Coeff: 0.626D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=1.59D-05 DE=-2.61D-08 OVMax= 9.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.07D+00 4.71D-01 1.07D+00 1.00D+00 CP: 9.33D-01 9.18D-01 E= -1706.30546159415 Delta-E= -0.000000002111 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30546159415 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.514D-02-0.265D-02-0.711D-02-0.513D-02 0.441D-01 Coeff-Com: 0.310D+00 0.666D+00 Coeff: 0.288D-03-0.514D-02-0.265D-02-0.711D-02-0.513D-02 0.441D-01 Coeff: 0.310D+00 0.666D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=6.18D-06 DE=-2.11D-09 OVMax= 4.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.07D+00 4.71D-01 1.07D+00 1.03D+00 CP: 9.65D-01 1.04D+00 9.69D-01 E= -1706.30546159674 Delta-E= -0.000000002590 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30546159674 IErMin= 9 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04 0.524D-03 0.612D-03-0.684D-02-0.263D-01-0.248D-01 Coeff-Com: 0.470D-01 0.355D+00 0.655D+00 Coeff: 0.351D-04 0.524D-03 0.612D-03-0.684D-02-0.263D-01-0.248D-01 Coeff: 0.470D-01 0.355D+00 0.655D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.83D-06 DE=-2.59D-09 OVMax= 2.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 1.07D+00 4.72D-01 1.07D+00 1.03D+00 CP: 9.84D-01 1.08D+00 1.09D+00 7.10D-01 E= -1706.30546159277 Delta-E= 0.000000003969 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30546159674 IErMin=10 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.109D-02 0.805D-03-0.367D-02-0.185D-01-0.251D-01 Coeff-Com: -0.794D-02 0.176D+00 0.470D+00 0.408D+00 Coeff: -0.126D-04 0.109D-02 0.805D-03-0.367D-02-0.185D-01-0.251D-01 Coeff: -0.794D-02 0.176D+00 0.470D+00 0.408D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=1.15D-06 DE= 3.97D-09 OVMax= 5.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.07D+00 4.72D-01 1.08D+00 1.03D+00 CP: 9.90D-01 1.09D+00 1.08D+00 8.40D-01 5.68D-01 E= -1706.30546159400 Delta-E= -0.000000001224 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.30546159674 IErMin=11 ErrMin= 4.99D-08 ErrMax= 4.99D-08 EMaxC= 1.00D-01 BMatC= 8.27D-13 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.512D-03 0.366D-03-0.103D-02-0.583D-02-0.978D-02 Coeff-Com: -0.147D-01 0.313D-01 0.156D+00 0.209D+00 0.634D+00 Coeff: -0.124D-04 0.512D-03 0.366D-03-0.103D-02-0.583D-02-0.978D-02 Coeff: -0.147D-01 0.313D-01 0.156D+00 0.209D+00 0.634D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.49D-07 DE=-1.22D-09 OVMax= 2.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.35D-09 CP: 1.00D+00 1.07D+00 4.72D-01 1.08D+00 1.03D+00 CP: 9.92D-01 1.09D+00 1.10D+00 8.39D-01 6.21D-01 CP: 8.12D-01 E= -1706.30546159967 Delta-E= -0.000000005673 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30546159967 IErMin=12 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 8.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-05 0.103D-03 0.699D-04-0.454D-04-0.472D-03-0.154D-02 Coeff-Com: -0.553D-02-0.625D-02 0.153D-01 0.471D-01 0.320D+00 0.631D+00 Coeff: -0.405D-05 0.103D-03 0.699D-04-0.454D-04-0.472D-03-0.154D-02 Coeff: -0.553D-02-0.625D-02 0.153D-01 0.471D-01 0.320D+00 0.631D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=6.93D-08 DE=-5.67D-09 OVMax= 4.61D-07 SCF Done: E(RB+HF-LYP) = -1706.30546160 A.U. after 12 cycles Convg = 0.3424D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864812255035D+02 PE=-1.014319549620D+04 EE= 4.433617549672D+03 Leave Link 502 at Thu Jul 17 15:40:36 2008, MaxMem= 1009254400 cpu: 1895.1 (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= 42538 LenC2= 6823 LenP2D= 27713. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 15:41:11 2008, MaxMem= 1009254400 cpu: 96.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 15:41:21 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 15:43:58 2008, MaxMem= 1009254400 cpu: 583.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.06320549D+00-1.88482940D-02 4.52622675D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000019036 -0.000392914 -0.001806320 2 7 -0.000013104 0.000074221 0.001105234 3 6 -0.000321341 -0.000044109 -0.000851126 4 6 0.000323004 -0.000057807 -0.000848893 5 6 -0.000070158 -0.000006177 0.000521347 6 6 0.000070608 -0.000005429 0.000530084 7 6 -0.000002360 -0.000012867 -0.000523763 8 1 0.000141730 0.000031077 0.000008224 9 1 -0.000140933 0.000031913 0.000007850 10 1 0.000055906 -0.000002381 -0.000042776 11 1 -0.000057120 -0.000002088 -0.000045721 12 1 0.000000517 0.000000246 0.000111834 13 47 0.000010288 -0.000396713 -0.000753319 14 47 0.000990921 0.000491020 0.000822766 15 47 -0.001162453 -0.000116886 0.000659588 16 47 0.001164627 0.000027874 0.000659761 17 47 -0.000979114 0.000509183 0.000832978 18 47 0.000022755 -0.001152732 -0.000568449 19 47 -0.000053269 0.000216596 0.000172650 20 47 -0.000009409 0.000532434 -0.000190424 21 47 0.000047943 0.000275539 0.000198474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806320 RMS 0.000527098 Leave Link 716 at Thu Jul 17 15:44:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000615983 RMS 0.000183574 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 31 32 33 Trust test= 1.31D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00251 0.00984 0.01182 0.01292 Eigenvalues --- 0.01999 0.02000 0.02003 0.02006 0.02065 Eigenvalues --- 0.02131 0.02160 0.02185 0.02294 0.02427 Eigenvalues --- 0.02620 0.02780 0.02808 0.03127 0.03262 Eigenvalues --- 0.03301 0.05638 0.05743 0.05944 0.06388 Eigenvalues --- 0.06669 0.06828 0.07000 0.07044 0.07714 Eigenvalues --- 0.07827 0.08674 0.08744 0.09339 0.09736 Eigenvalues --- 0.10426 0.12700 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.16421 0.22000 0.22115 0.24997 Eigenvalues --- 0.25415 0.35038 0.35073 0.35201 0.35243 Eigenvalues --- 0.36329 0.40790 0.42449 0.44570 0.46225 Eigenvalues --- 0.53629 0.687981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.62202854D-05. Quartic linear search produced a step of 0.54354. Iteration 1 RMS(Cart)= 0.01059531 RMS(Int)= 0.00017011 Iteration 2 RMS(Cart)= 0.00005341 RMS(Int)= 0.00015802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49546 -0.00003 0.00226 0.00162 0.00388 4.49934 R2 5.57681 -0.00062 -0.01526 -0.00417 -0.01940 5.55741 R3 5.55533 -0.00046 -0.00669 -0.01036 -0.01702 5.53831 R4 5.55932 -0.00046 -0.00656 -0.01050 -0.01703 5.54229 R5 5.56633 -0.00059 -0.01486 -0.00353 -0.01834 5.54799 R6 2.57127 -0.00046 0.00346 -0.00101 0.00245 2.57372 R7 2.57127 -0.00046 0.00345 -0.00100 0.00245 2.57372 R8 2.65464 0.00027 -0.00143 0.00065 -0.00078 2.65386 R9 2.05153 0.00011 -0.00022 0.00010 -0.00012 2.05141 R10 2.65465 0.00028 -0.00145 0.00066 -0.00078 2.65387 R11 2.05153 0.00011 -0.00022 0.00009 -0.00013 2.05141 R12 2.66066 -0.00010 0.00056 -0.00019 0.00037 2.66102 R13 2.05124 0.00003 -0.00008 0.00003 -0.00006 2.05118 R14 2.66066 -0.00010 0.00059 -0.00020 0.00039 2.66105 R15 2.05124 0.00003 -0.00009 0.00002 -0.00006 2.05118 R16 2.05296 0.00011 -0.00049 0.00022 -0.00027 2.05269 R17 5.61465 0.00026 -0.00117 0.00231 0.00125 5.61590 R18 5.69769 0.00016 -0.01186 -0.00432 -0.01612 5.68157 R19 5.70042 0.00012 -0.01207 -0.00455 -0.01656 5.68387 R20 5.60971 0.00028 -0.00108 0.00245 0.00147 5.61119 R21 5.23668 0.00060 0.00480 0.01669 0.02145 5.25812 R22 7.92581 0.00008 0.05592 -0.01805 0.03733 7.96314 R23 5.25423 0.00052 -0.01278 0.01615 0.00337 5.25760 R24 7.93566 0.00008 0.05648 -0.01794 0.03800 7.97366 R25 5.23568 0.00043 0.00801 0.00909 0.01674 5.25242 R26 5.60292 -0.00054 0.00194 -0.01215 -0.01022 5.59270 R27 5.39169 0.00006 -0.00035 0.00141 0.00111 5.39280 R28 5.29810 -0.00011 0.01029 -0.00046 0.01016 5.30826 R29 5.39216 0.00061 0.01237 0.01199 0.02450 5.41667 R30 5.39413 0.00051 0.00295 0.00508 0.00808 5.40221 R31 5.31316 0.00002 0.01104 -0.00338 0.00808 5.32124 R32 5.23682 0.00042 0.00785 0.00878 0.01628 5.25310 R33 5.39533 0.00050 0.00255 0.00513 0.00774 5.40307 R34 5.31454 -0.00001 0.01049 -0.00381 0.00709 5.32164 R35 5.29711 -0.00008 0.01044 0.00002 0.01079 5.30790 R36 5.39151 0.00006 -0.00026 0.00135 0.00114 5.39266 A1 2.34692 -0.00012 -0.00420 -0.00100 -0.00523 2.34169 A2 2.42605 -0.00014 -0.00218 -0.00291 -0.00511 2.42095 A3 2.43372 -0.00013 -0.00205 -0.00297 -0.00503 2.42869 A4 2.35570 -0.00013 -0.00416 -0.00115 -0.00533 2.35037 A5 1.50214 0.00025 0.00620 0.00390 0.01013 1.51227 A6 1.50059 0.00026 0.00627 0.00397 0.01027 1.51085 A7 2.10672 -0.00023 0.00173 -0.00082 0.00091 2.10762 A8 2.10495 -0.00020 0.00179 -0.00066 0.00114 2.10609 A9 2.07143 0.00043 -0.00351 0.00149 -0.00202 2.06941 A10 2.13561 -0.00017 0.00140 -0.00068 0.00072 2.13633 A11 2.03059 0.00017 -0.00191 0.00086 -0.00105 2.02954 A12 2.11698 0.00000 0.00051 -0.00018 0.00033 2.11731 A13 2.13560 -0.00018 0.00139 -0.00069 0.00070 2.13630 A14 2.03058 0.00017 -0.00190 0.00087 -0.00103 2.02955 A15 2.11700 0.00000 0.00051 -0.00018 0.00033 2.11733 A16 2.07466 -0.00012 0.00097 -0.00042 0.00055 2.07521 A17 2.09163 -0.00001 -0.00036 0.00002 -0.00034 2.09129 A18 2.11690 0.00013 -0.00061 0.00040 -0.00021 2.11669 A19 2.07467 -0.00012 0.00098 -0.00041 0.00056 2.07523 A20 2.09164 -0.00001 -0.00033 0.00000 -0.00032 2.09132 A21 2.11687 0.00013 -0.00065 0.00041 -0.00024 2.11663 A22 2.07440 0.00015 -0.00122 0.00071 -0.00052 2.07388 A23 2.10440 -0.00008 0.00063 -0.00036 0.00027 2.10467 A24 2.10439 -0.00007 0.00059 -0.00034 0.00025 2.10463 A25 1.47275 0.00001 0.00463 0.00177 0.00634 1.47910 A26 1.99091 0.00008 0.00441 0.00208 0.00638 1.99729 A27 1.74074 -0.00017 -0.00538 0.00010 -0.00529 1.73545 A28 1.47011 0.00001 0.00468 0.00190 0.00654 1.47665 A29 1.69431 0.00005 -0.00176 0.00456 0.00278 1.69709 A30 1.99586 -0.00001 0.00440 0.00076 0.00504 2.00090 A31 1.99697 -0.00001 0.00438 0.00067 0.00493 2.00190 A32 1.69345 0.00005 -0.00179 0.00455 0.00274 1.69619 A33 1.99123 0.00008 0.00433 0.00206 0.00629 1.99752 A34 1.73871 -0.00017 -0.00547 0.00006 -0.00543 1.73328 A35 1.52692 0.00011 0.00252 0.00193 0.00439 1.53131 A36 3.00363 0.00002 0.00674 0.00079 0.00740 3.01103 A37 1.52442 0.00012 0.00279 0.00213 0.00484 1.52926 A38 1.55990 -0.00011 -0.00070 -0.00137 -0.00196 1.55794 A39 2.30981 -0.00010 -0.01185 0.00467 -0.00731 2.30250 A40 1.56062 -0.00012 -0.00084 -0.00148 -0.00221 1.55842 A41 1.66010 -0.00012 -0.00559 -0.00392 -0.00953 1.65057 A42 2.06416 0.00008 -0.00124 0.00279 0.00138 2.06554 A43 1.90009 -0.00006 -0.00864 -0.00014 -0.00874 1.89134 A44 1.54867 0.00012 0.00108 0.00242 0.00349 1.55217 A45 2.09541 0.00004 -0.00537 0.00107 -0.00432 2.09109 A46 2.56778 0.00010 0.00810 -0.00080 0.00685 2.57462 A47 2.17791 -0.00005 0.01097 -0.00544 0.00557 2.18347 A48 1.64804 -0.00013 -0.00512 -0.00143 -0.00656 1.64147 A49 2.11235 -0.00012 -0.00300 -0.00290 -0.00596 2.10639 A50 1.90186 -0.00013 -0.01114 0.00222 -0.00886 1.89300 A51 1.59321 -0.00012 -0.00111 -0.00249 -0.00360 1.58961 A52 2.05758 0.00006 0.00242 0.00357 0.00598 2.06356 A53 2.60458 -0.00016 0.00628 -0.00455 0.00113 2.60572 A54 2.10568 0.00018 0.01841 0.00072 0.01911 2.12479 A55 1.64675 -0.00013 -0.00510 -0.00135 -0.00647 1.64028 A56 2.11067 -0.00012 -0.00291 -0.00287 -0.00584 2.10483 A57 1.90002 -0.00011 -0.01079 0.00261 -0.00811 1.89191 A58 1.58863 -0.00010 -0.00095 -0.00219 -0.00314 1.58549 A59 2.59925 -0.00013 0.00645 -0.00416 0.00171 2.60096 A60 2.05566 0.00007 0.00254 0.00366 0.00619 2.06185 A61 2.10596 0.00017 0.01811 0.00048 0.01857 2.12453 A62 1.66312 -0.00013 -0.00571 -0.00409 -0.00981 1.65331 A63 1.90263 -0.00006 -0.00859 -0.00017 -0.00872 1.89391 A64 2.06744 0.00007 -0.00140 0.00262 0.00105 2.06849 A65 1.55267 0.00011 0.00098 0.00226 0.00324 1.55591 A66 2.57064 0.00008 0.00796 -0.00110 0.00640 2.57704 A67 2.09722 0.00003 -0.00545 0.00101 -0.00446 2.09276 A68 2.17374 -0.00005 0.01089 -0.00540 0.00552 2.17927 D1 -2.37067 0.00011 0.00222 0.00306 0.00522 -2.36545 D2 0.75659 0.00013 0.00264 0.00470 0.00729 0.76388 D3 2.40348 0.00003 0.00218 0.00106 0.00328 2.40676 D4 -0.75244 0.00005 0.00261 0.00270 0.00535 -0.74709 D5 0.72904 -0.00005 -0.00010 -0.00047 -0.00062 0.72842 D6 -2.42688 -0.00003 0.00032 0.00116 0.00144 -2.42543 D7 -0.79842 -0.00012 -0.00005 -0.00203 -0.00203 -0.80044 D8 2.32885 -0.00010 0.00038 -0.00039 0.00004 2.32889 D9 3.07570 0.00005 0.00021 0.00280 0.00299 3.07869 D10 2.11500 0.00005 0.00610 0.00241 0.00854 2.12354 D11 -1.54568 -0.00001 0.01135 -0.00409 0.00715 -1.53852 D12 -0.03860 0.00015 0.00177 0.00519 0.00696 -0.03164 D13 -0.99930 0.00016 0.00765 0.00480 0.01251 -0.98679 D14 1.62321 0.00009 0.01291 -0.00171 0.01112 1.63433 D15 3.06227 0.00003 -0.00017 0.00270 0.00254 3.06481 D16 -2.29798 0.00006 -0.00024 0.00694 0.00669 -2.29129 D17 1.42486 0.00011 -0.01320 0.00642 -0.00670 1.41816 D18 -0.03656 0.00014 0.00156 0.00492 0.00652 -0.03005 D19 0.88636 0.00017 0.00148 0.00916 0.01067 0.89704 D20 -1.67397 0.00022 -0.01147 0.00864 -0.00272 -1.67670 D21 -3.07366 -0.00003 0.00010 -0.00250 -0.00241 -3.07607 D22 2.28737 -0.00007 0.00012 -0.00680 -0.00668 2.28069 D23 -1.44046 -0.00009 0.01316 -0.00606 0.00703 -1.43342 D24 0.03798 -0.00015 -0.00166 -0.00505 -0.00674 0.03124 D25 -0.88417 -0.00018 -0.00164 -0.00935 -0.01101 -0.89519 D26 1.67118 -0.00021 0.01140 -0.00860 0.00270 1.67389 D27 -3.06476 -0.00004 -0.00013 -0.00291 -0.00302 -3.06778 D28 1.55679 0.00003 -0.01099 0.00422 -0.00668 1.55012 D29 -2.10251 -0.00005 -0.00608 -0.00258 -0.00869 -2.11121 D30 0.03718 -0.00015 -0.00167 -0.00506 -0.00673 0.03045 D31 -1.62445 -0.00007 -0.01253 0.00207 -0.01039 -1.63484 D32 0.99943 -0.00016 -0.00762 -0.00473 -0.01241 0.98703 D33 3.12711 0.00003 0.00046 0.00178 0.00224 3.12935 D34 -0.01464 0.00003 0.00050 0.00180 0.00230 -0.01234 D35 -0.00043 0.00001 0.00000 0.00020 0.00020 -0.00024 D36 3.14101 0.00001 0.00003 0.00022 0.00025 3.14126 D37 -3.12714 -0.00003 -0.00049 -0.00172 -0.00220 -3.12934 D38 0.01465 -0.00003 -0.00044 -0.00190 -0.00234 0.01231 D39 0.00042 -0.00001 -0.00002 -0.00013 -0.00016 0.00026 D40 -3.14098 -0.00001 0.00002 -0.00032 -0.00030 -3.14127 D41 0.00009 -0.00001 0.00003 -0.00011 -0.00008 0.00000 D42 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D43 -3.14134 -0.00001 -0.00001 -0.00013 -0.00014 -3.14148 D44 0.00028 0.00000 -0.00005 -0.00008 -0.00013 0.00016 D45 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00005 D46 3.14143 0.00000 0.00007 -0.00006 0.00002 3.14145 D47 3.14133 0.00001 -0.00002 0.00018 0.00015 3.14148 D48 -0.00037 0.00000 0.00002 0.00014 0.00016 -0.00021 D49 0.00028 0.00000 -0.00002 -0.00005 -0.00007 0.00021 D50 -3.14136 0.00000 -0.00009 0.00004 -0.00004 -3.14140 D51 -3.14135 -0.00001 0.00001 -0.00010 -0.00008 -3.14143 D52 0.00020 0.00000 -0.00005 -0.00001 -0.00006 0.00014 D53 -0.00029 0.00000 0.00000 0.00010 0.00010 -0.00019 D54 3.14135 0.00000 0.00006 0.00001 0.00008 3.14142 D55 3.14140 0.00001 -0.00005 0.00014 0.00010 3.14150 D56 -0.00014 0.00000 0.00001 0.00005 0.00007 -0.00007 D57 0.03774 -0.00015 -0.00170 -0.00511 -0.00681 0.03093 D58 0.95015 -0.00014 0.00100 -0.00481 -0.00378 0.94637 D59 -0.64856 -0.00021 -0.00023 -0.00739 -0.00741 -0.65597 D60 0.03638 -0.00015 -0.00165 -0.00493 -0.00659 0.02979 D61 0.73324 -0.00018 -0.00504 -0.00330 -0.00832 0.72493 D62 -0.88172 -0.00008 -0.00411 -0.00398 -0.00816 -0.88988 D63 -0.03781 0.00015 0.00176 0.00507 0.00683 -0.03099 D64 0.88083 0.00009 0.00418 0.00411 0.00835 0.88918 D65 -0.73469 0.00020 0.00528 0.00357 0.00882 -0.72587 D66 -0.03635 0.00015 0.00160 0.00498 0.00659 -0.02976 D67 -0.94700 0.00014 -0.00123 0.00464 0.00337 -0.94363 D68 0.64808 0.00021 0.00022 0.00740 0.00741 0.65549 D69 -0.00082 0.00000 0.00000 0.00005 0.00005 -0.00077 D70 -0.98501 0.00011 0.00274 0.00361 0.00645 -0.97856 D71 0.90973 0.00015 0.00314 0.00318 0.00622 0.91595 D72 -0.07446 0.00025 0.00588 0.00674 0.01262 -0.06184 D73 0.00084 0.00000 0.00001 -0.00005 -0.00005 0.00079 D74 0.35812 -0.00006 -0.02556 0.00648 -0.01979 0.33833 D75 -0.34914 0.00006 0.02571 -0.00666 0.01977 -0.32937 D76 0.00814 0.00000 0.00014 -0.00013 0.00003 0.00817 D77 0.00087 0.00000 0.00000 -0.00006 -0.00006 0.00082 D78 -0.37130 0.00021 0.02763 -0.00525 0.02296 -0.34834 D79 0.37361 -0.00022 -0.02836 0.00461 -0.02432 0.34928 D80 0.00143 -0.00002 -0.00073 -0.00058 -0.00131 0.00012 D81 -0.00082 0.00000 0.00000 0.00005 0.00005 -0.00077 D82 -0.91357 -0.00015 -0.00305 -0.00302 -0.00596 -0.91953 D83 0.98071 -0.00010 -0.00255 -0.00340 -0.00605 0.97467 D84 0.06796 -0.00025 -0.00559 -0.00647 -0.01206 0.05590 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.071509 0.001800 NO RMS Displacement 0.010624 0.001200 NO Predicted change in Energy=-8.676434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 15:44:21 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011382 -0.082669 -0.255104 2 7 0 0.004839 -0.043594 2.125515 3 6 0 1.173284 -0.026236 2.825056 4 6 0 -1.168481 -0.023766 2.816782 5 6 0 1.209715 0.011519 4.228437 6 6 0 -1.214703 0.014101 4.219876 7 6 0 -0.004993 0.032235 4.940440 8 1 0 2.085771 -0.043325 2.237253 9 1 0 -2.076834 -0.038918 2.222561 10 1 0 2.165099 0.024227 4.743466 11 1 0 -2.173640 0.028913 4.728201 12 1 0 -0.008811 0.061664 6.026269 13 47 0 -0.004196 0.132529 -4.594064 14 47 0 -1.495728 1.353599 -2.332217 15 47 0 -1.410894 -1.422497 -2.439425 16 47 0 1.455267 -1.388554 -2.448612 17 47 0 1.463581 1.389106 -2.339411 18 47 0 0.029613 -2.649720 -4.582129 19 47 0 3.851791 0.020298 -2.898238 20 47 0 -0.038890 2.892362 -4.243679 21 47 0 -3.849483 -0.082011 -2.870186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.380949 0.000000 3 C 3.292505 1.361955 0.000000 4 C 3.291205 1.361956 2.341782 0.000000 5 C 4.641877 2.424262 1.404362 2.765834 0.000000 6 C 4.640916 2.424244 2.765798 1.404366 2.424435 7 C 5.196840 2.815962 2.422107 2.422140 1.408152 8 H 3.242912 2.083929 1.085558 3.305509 2.176073 9 H 3.240584 2.083940 3.305516 1.085557 3.850648 10 H 5.443862 3.394847 2.160218 3.850607 1.085437 11 H 5.442436 3.394849 3.850572 2.160241 3.420111 12 H 6.283063 3.902197 3.413625 3.413640 2.172445 13 Ag 4.344321 6.721894 7.513655 7.503375 8.906445 14 Ag 2.940857 4.906651 5.968671 5.340076 7.222380 15 Ag 2.930745 4.974370 6.028457 5.444532 7.306462 16 Ag 2.932852 4.983503 5.454081 6.039129 6.826675 17 Ag 2.935871 4.910817 5.362759 5.959051 6.715566 18 Ag 5.031225 7.196180 7.940847 7.941974 9.279058 19 Ag 4.663207 6.327813 6.319229 7.607005 7.600667 20 Ag 4.976150 7.013444 7.743035 7.722040 9.035211 21 Ag 4.663146 6.309858 7.593885 6.287509 8.717493 6 7 8 9 10 6 C 0.000000 7 C 1.408169 0.000000 8 H 3.850613 3.418219 0.000000 9 H 2.176086 3.418253 4.162633 0.000000 10 H 3.420133 2.179028 2.508378 4.934871 0.000000 11 H 1.085437 2.179010 4.934837 2.508427 4.338768 12 H 2.172439 1.086234 4.330697 4.330708 2.524454 13 Ag 8.897466 9.535031 7.146033 7.126823 9.586816 14 Ag 6.693516 7.540545 5.971480 4.798207 8.076767 15 Ag 6.815321 7.652138 6.000008 4.908348 8.153200 16 Ag 7.318806 7.664795 4.915741 6.009752 7.363817 17 Ag 7.217208 7.549439 4.835787 5.948561 7.247218 18 Ag 9.280063 9.893099 7.584527 7.586647 9.933631 19 Ag 8.737102 8.736120 5.431035 7.834200 7.825636 20 Ag 9.016579 9.619226 7.425290 7.386331 9.687753 21 Ag 7.564409 8.706264 7.830368 5.392607 9.703308 11 12 13 14 15 11 H 0.000000 12 H 2.524388 0.000000 13 Ag 9.571931 10.620570 0.000000 14 Ag 7.215529 8.587449 2.971806 0.000000 15 Ag 7.352771 8.708418 3.006555 2.779460 0.000000 16 Ag 8.166078 8.721827 3.007772 4.030052 2.866377 17 Ag 8.064158 8.597362 2.969312 2.959530 4.022153 18 Ag 9.935374 10.949483 2.782480 4.838939 2.858727 19 Ag 9.719489 9.723825 4.213913 5.540219 5.476132 20 Ag 9.656663 10.652961 2.782203 2.853744 4.873985 21 Ag 7.781789 9.691146 4.219480 2.809012 2.815879 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779818 0.000000 18 Ag 2.859182 4.837165 0.000000 19 Ag 2.816089 2.808821 4.957170 0.000000 20 Ag 4.876578 2.853670 5.552829 5.019598 0.000000 21 Ag 5.479521 5.538461 4.956941 7.702005 5.025335 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.114880 -0.026288 -0.120718 2 7 0 -4.495758 -0.039602 -0.107966 3 6 0 -5.185754 -1.213828 -0.112547 4 6 0 -5.196885 1.127722 -0.081567 5 6 0 -6.589116 -1.262140 -0.090801 6 6 0 -6.600646 1.162055 -0.058702 7 6 0 -7.311330 -0.053612 -0.063241 8 1 0 -4.590269 -2.121222 -0.134190 9 1 0 -4.610070 2.041000 -0.079104 10 1 0 -7.096331 -2.221769 -0.095400 11 1 0 -7.117020 2.116569 -0.037891 12 1 0 -8.397411 -0.058993 -0.045810 13 47 0 2.221176 0.021977 0.142753 14 47 0 -0.066217 1.480006 1.356678 15 47 0 0.072189 1.429996 -1.418883 16 47 0 0.104718 -1.436196 -1.419626 17 47 0 -0.034926 -1.479358 1.356347 18 47 0 2.240095 0.022091 -2.639662 19 47 0 0.558650 -3.846027 -0.035063 20 47 0 1.840211 0.020072 2.898749 21 47 0 0.468001 3.855439 -0.044207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761530 0.0696387 0.0564696 Leave Link 202 at Thu Jul 17 15:44:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.0302300418 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 Thu Jul 17 15:44:42 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= 42538 LenC2= 6826 LenP2D= 27714. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 15:45:08 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 15:45:19 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13445.4897603089 Leave Link 401 at Thu Jul 17 15:45:47 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30548250679 DIIS: error= 3.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30548250679 IErMin= 1 ErrMin= 3.21D-04 ErrMax= 3.21D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=2.78D-03 OVMax= 4.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -1706.30557240164 Delta-E= -0.000089894850 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30557240164 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.720D-01 0.928D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.719D-01 0.928D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=1.29D-03 DE=-8.99D-05 OVMax= 1.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 1.04D+00 E= -1706.30556595000 Delta-E= 0.000006451640 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30557240164 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 3.57D-06 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: -0.252D-01 0.645D+00 0.381D+00 Coeff-En: 0.000D+00 0.677D+00 0.323D+00 Coeff: -0.913D-02 0.665D+00 0.344D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=9.09D-04 DE= 6.45D-06 OVMax= 9.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.12D-06 CP: 1.00D+00 1.05D+00 5.38D-01 E= -1706.30557721897 Delta-E= -0.000011268975 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30557721897 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 3.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.311D+00 0.180D+00 0.526D+00 Coeff: -0.169D-01 0.311D+00 0.180D+00 0.526D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.06D-04 DE=-1.13D-05 OVMax= 2.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.06D+00 5.08D-01 7.87D-01 E= -1706.30557746245 Delta-E= -0.000000243475 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30557746245 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.663D-01 0.416D-01 0.262D+00 0.635D+00 Coeff: -0.505D-02 0.663D-01 0.416D-01 0.262D+00 0.635D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=4.76D-05 DE=-2.43D-07 OVMax= 1.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.06D+00 5.16D-01 8.28D-01 8.31D-01 E= -1706.30557749084 Delta-E= -0.000000028394 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30557749084 IErMin= 6 ErrMin= 3.42D-06 ErrMax= 3.42D-06 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03-0.105D-01-0.252D-02 0.852D-01 0.414D+00 0.514D+00 Coeff: -0.523D-03-0.105D-01-0.252D-02 0.852D-01 0.414D+00 0.514D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=2.32D-05 DE=-2.84D-08 OVMax= 7.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.06D+00 5.23D-01 8.25D-01 9.55D-01 CP: 8.15D-01 E= -1706.30557750084 Delta-E= -0.000000009998 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30557750084 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03-0.158D-01-0.783D-02 0.123D-01 0.151D+00 0.280D+00 Coeff-Com: 0.580D+00 Coeff: 0.485D-03-0.158D-01-0.783D-02 0.123D-01 0.151D+00 0.280D+00 Coeff: 0.580D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=8.79D-06 DE=-1.00D-08 OVMax= 3.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.06D+00 5.25D-01 8.47D-01 9.59D-01 CP: 8.46D-01 8.38D-01 E= -1706.30557749966 Delta-E= 0.000000001184 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30557750084 IErMin= 8 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.630D-02-0.342D-02-0.307D-02 0.238D-01 0.693D-01 Coeff-Com: 0.285D+00 0.635D+00 Coeff: 0.272D-03-0.630D-02-0.342D-02-0.307D-02 0.238D-01 0.693D-01 Coeff: 0.285D+00 0.635D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.30D-06 DE= 1.18D-09 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.49D-08 CP: 1.00D+00 1.06D+00 5.26D-01 8.49D-01 9.72D-01 CP: 8.60D-01 9.27D-01 1.05D+00 E= -1706.30557750291 Delta-E= -0.000000003248 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30557750291 IErMin= 9 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 9.45D-12 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-04 0.435D-03 0.160D-03-0.351D-02-0.198D-01-0.259D-01 Coeff-Com: -0.463D-02 0.293D+00 0.760D+00 Coeff: 0.271D-04 0.435D-03 0.160D-03-0.351D-02-0.198D-01-0.259D-01 Coeff: -0.463D-02 0.293D+00 0.760D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=1.92D-06 DE=-3.25D-09 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.06D+00 5.26D-01 8.50D-01 9.78D-01 CP: 8.79D-01 9.52D-01 1.20D+00 9.27D-01 E= -1706.30557749891 Delta-E= 0.000000003991 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30557750291 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 9.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-05 0.871D-03 0.449D-03-0.176D-02-0.152D-01-0.243D-01 Coeff-Com: -0.289D-01 0.134D+00 0.483D+00 0.451D+00 Coeff: -0.684D-05 0.871D-03 0.449D-03-0.176D-02-0.152D-01-0.243D-01 Coeff: -0.289D-01 0.134D+00 0.483D+00 0.451D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=5.61D-07 DE= 3.99D-09 OVMax= 2.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.06D+00 5.26D-01 8.50D-01 9.78D-01 CP: 8.83D-01 9.68D-01 1.21D+00 1.03D+00 6.81D-01 E= -1706.30557750157 Delta-E= -0.000000002660 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.30557750291 IErMin=11 ErrMin= 5.02D-08 ErrMax= 5.02D-08 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.530D-03 0.295D-03-0.408D-03-0.575D-02-0.112D-01 Coeff-Com: -0.237D-01 0.606D-02 0.148D+00 0.302D+00 0.584D+00 Coeff: -0.128D-04 0.530D-03 0.295D-03-0.408D-03-0.575D-02-0.112D-01 Coeff: -0.237D-01 0.606D-02 0.148D+00 0.302D+00 0.584D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.06D-07 DE=-2.66D-09 OVMax= 1.74D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.56D-09 CP: 1.00D+00 1.06D+00 5.26D-01 8.50D-01 9.79D-01 CP: 8.84D-01 9.74D-01 1.23D+00 1.03D+00 7.54D-01 CP: 7.06D-01 E= -1706.30557750483 Delta-E= -0.000000003255 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30557750483 IErMin=12 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 4.08D-14 BMatP= 5.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-05 0.172D-03 0.100D-03 0.558D-05-0.119D-02-0.300D-02 Coeff-Com: -0.836D-02-0.102D-01 0.217D-01 0.101D+00 0.309D+00 0.591D+00 Coeff: -0.571D-05 0.172D-03 0.100D-03 0.558D-05-0.119D-02-0.300D-02 Coeff: -0.836D-02-0.102D-01 0.217D-01 0.101D+00 0.309D+00 0.591D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=5.32D-08 DE=-3.26D-09 OVMax= 3.43D-07 SCF Done: E(RB+HF-LYP) = -1706.30557750 A.U. after 12 cycles Convg = 0.2552D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864752845252D+02 PE=-1.014165931663D+04 EE= 4.432848224554D+03 Leave Link 502 at Thu Jul 17 15:53:47 2008, MaxMem= 1009254400 cpu: 1868.7 (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= 42538 LenC2= 6826 LenP2D= 27714. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 15:54:20 2008, MaxMem= 1009254400 cpu: 90.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 15:54:31 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 15:57:07 2008, MaxMem= 1009254400 cpu: 581.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.04250189D+00-2.19243025D-02 3.46263594D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000008402 -0.000301408 -0.000800319 2 7 -0.000018372 0.000067178 0.002501239 3 6 -0.001191323 -0.000068250 -0.001823549 4 6 0.001201307 -0.000072148 -0.001812318 5 6 -0.000194901 0.000011382 0.000903873 6 6 0.000199566 0.000009720 0.000922329 7 6 -0.000009904 -0.000024670 -0.000928760 8 1 0.000201374 0.000022817 0.000004144 9 1 -0.000201282 0.000020490 0.000002617 10 1 0.000082690 -0.000000382 -0.000018172 11 1 -0.000086094 -0.000001231 -0.000022896 12 1 0.000001105 0.000002921 0.000199347 13 47 0.000012326 -0.000780395 -0.000870349 14 47 0.000621642 -0.000084683 0.000553949 15 47 -0.001007679 0.000277080 0.000368305 16 47 0.000980903 0.000393137 0.000384668 17 47 -0.000589935 -0.000048386 0.000556908 18 47 0.000007776 -0.000237972 -0.000278273 19 47 -0.000527233 0.000192547 0.000182150 20 47 -0.000006338 0.000375784 -0.000227358 21 47 0.000532774 0.000246469 0.000202465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501239 RMS 0.000636228 Leave Link 716 at Thu Jul 17 15:57:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464563 RMS 0.000218115 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 32 33 34 Trust test= 1.34D+00 RLast= 1.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00269 0.00850 0.01244 0.01274 Eigenvalues --- 0.01997 0.02000 0.02000 0.02003 0.02008 Eigenvalues --- 0.02065 0.02134 0.02160 0.02211 0.02362 Eigenvalues --- 0.02529 0.02608 0.02773 0.03115 0.03208 Eigenvalues --- 0.03280 0.05635 0.05765 0.05944 0.06491 Eigenvalues --- 0.06621 0.06845 0.07053 0.07173 0.07674 Eigenvalues --- 0.07813 0.08671 0.08716 0.09337 0.09855 Eigenvalues --- 0.10420 0.12716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16091 0.16414 0.22000 0.22116 0.24997 Eigenvalues --- 0.25553 0.35038 0.35075 0.35201 0.35242 Eigenvalues --- 0.36317 0.40790 0.42515 0.44570 0.46309 Eigenvalues --- 0.53626 0.743151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26939779D-05. Quartic linear search produced a step of 0.56061. Iteration 1 RMS(Cart)= 0.00758635 RMS(Int)= 0.00005440 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00004000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49934 -0.00007 0.00218 -0.00011 0.00207 4.50141 R2 5.55741 -0.00033 -0.01087 -0.00027 -0.01112 5.54630 R3 5.53831 -0.00023 -0.00954 -0.00811 -0.01762 5.52068 R4 5.54229 -0.00024 -0.00955 -0.00822 -0.01775 5.52454 R5 5.54799 -0.00030 -0.01028 0.00003 -0.01022 5.53777 R6 2.57372 -0.00146 0.00137 -0.00115 0.00022 2.57394 R7 2.57372 -0.00146 0.00137 -0.00116 0.00022 2.57394 R8 2.65386 0.00053 -0.00044 0.00052 0.00008 2.65394 R9 2.05141 0.00017 -0.00007 0.00011 0.00004 2.05144 R10 2.65387 0.00053 -0.00044 0.00052 0.00008 2.65395 R11 2.05141 0.00017 -0.00007 0.00010 0.00003 2.05144 R12 2.66102 -0.00033 0.00021 -0.00019 0.00001 2.66104 R13 2.05118 0.00006 -0.00003 0.00003 0.00000 2.05118 R14 2.66105 -0.00034 0.00022 -0.00021 0.00001 2.66107 R15 2.05118 0.00006 -0.00003 0.00003 0.00000 2.05117 R16 2.05269 0.00020 -0.00015 0.00019 0.00004 2.05272 R17 5.61590 0.00027 0.00070 0.00576 0.00647 5.62237 R18 5.68157 0.00016 -0.00904 0.00422 -0.00483 5.67674 R19 5.68387 0.00013 -0.00928 0.00406 -0.00523 5.67864 R20 5.61119 0.00029 0.00083 0.00582 0.00666 5.61785 R21 5.25812 -0.00004 0.01202 -0.00837 0.00365 5.26177 R22 7.96314 -0.00006 0.02093 -0.00270 0.01814 7.98128 R23 5.25760 0.00032 0.00189 -0.00043 0.00150 5.25910 R24 7.97366 -0.00006 0.02130 -0.00255 0.01867 7.99233 R25 5.25242 0.00002 0.00939 -0.00008 0.00924 5.26166 R26 5.59270 -0.00053 -0.00573 -0.01073 -0.01656 5.57614 R27 5.39280 0.00011 0.00062 0.00237 0.00302 5.39581 R28 5.30826 -0.00033 0.00570 -0.00252 0.00321 5.31148 R29 5.41667 0.00038 0.01374 0.00915 0.02288 5.43955 R30 5.40221 0.00028 0.00453 0.00656 0.01110 5.41331 R31 5.32124 -0.00021 0.00453 -0.00359 0.00103 5.32227 R32 5.25310 0.00001 0.00913 -0.00030 0.00877 5.26187 R33 5.40307 0.00028 0.00434 0.00683 0.01119 5.41426 R34 5.32164 -0.00022 0.00398 -0.00383 0.00023 5.32187 R35 5.30790 -0.00030 0.00605 -0.00212 0.00398 5.31188 R36 5.39266 0.00010 0.00064 0.00225 0.00291 5.39556 A1 2.34169 -0.00003 -0.00293 -0.00058 -0.00353 2.33816 A2 2.42095 -0.00006 -0.00286 -0.00092 -0.00381 2.41714 A3 2.42869 -0.00006 -0.00282 -0.00077 -0.00362 2.42507 A4 2.35037 -0.00003 -0.00299 -0.00051 -0.00352 2.34685 A5 1.51227 0.00008 0.00568 0.00124 0.00694 1.51922 A6 1.51085 0.00009 0.00576 0.00128 0.00706 1.51792 A7 2.10762 -0.00041 0.00051 -0.00066 -0.00015 2.10747 A8 2.10609 -0.00038 0.00064 -0.00055 0.00008 2.10617 A9 2.06941 0.00080 -0.00113 0.00123 0.00010 2.06951 A10 2.13633 -0.00021 0.00041 -0.00050 -0.00010 2.13624 A11 2.02954 0.00022 -0.00059 0.00063 0.00004 2.02958 A12 2.11731 -0.00001 0.00019 -0.00013 0.00006 2.11737 A13 2.13630 -0.00021 0.00039 -0.00049 -0.00010 2.13620 A14 2.02955 0.00022 -0.00058 0.00063 0.00005 2.02960 A15 2.11733 -0.00001 0.00018 -0.00013 0.00005 2.11738 A16 2.07521 -0.00025 0.00031 -0.00034 -0.00003 2.07518 A17 2.09129 0.00007 -0.00019 0.00011 -0.00009 2.09120 A18 2.11669 0.00018 -0.00012 0.00023 0.00012 2.11681 A19 2.07523 -0.00025 0.00031 -0.00035 -0.00003 2.07520 A20 2.09132 0.00006 -0.00018 0.00010 -0.00008 2.09124 A21 2.11663 0.00019 -0.00013 0.00025 0.00012 2.11675 A22 2.07388 0.00011 -0.00029 0.00046 0.00016 2.07405 A23 2.10467 -0.00006 0.00015 -0.00023 -0.00008 2.10459 A24 2.10463 -0.00005 0.00014 -0.00022 -0.00008 2.10455 A25 1.47910 -0.00008 0.00356 -0.00178 0.00176 1.48086 A26 1.99729 0.00001 0.00358 0.00070 0.00425 2.00154 A27 1.73545 -0.00019 -0.00297 -0.00295 -0.00593 1.72952 A28 1.47665 -0.00007 0.00367 -0.00171 0.00194 1.47859 A29 1.69709 -0.00001 0.00156 0.00042 0.00196 1.69905 A30 2.00090 -0.00007 0.00282 -0.00091 0.00186 2.00276 A31 2.00190 -0.00007 0.00276 -0.00099 0.00173 2.00362 A32 1.69619 -0.00001 0.00154 0.00039 0.00191 1.69810 A33 1.99752 0.00001 0.00352 0.00074 0.00423 2.00175 A34 1.73328 -0.00020 -0.00304 -0.00302 -0.00607 1.72721 A35 1.53131 0.00008 0.00246 0.00167 0.00410 1.53541 A36 3.01103 -0.00003 0.00415 0.00087 0.00497 3.01600 A37 1.52926 0.00009 0.00272 0.00171 0.00439 1.53366 A38 1.55794 -0.00011 -0.00110 -0.00139 -0.00245 1.55549 A39 2.30250 -0.00015 -0.00410 -0.00123 -0.00541 2.29709 A40 1.55842 -0.00011 -0.00124 -0.00144 -0.00264 1.55578 A41 1.65057 0.00000 -0.00534 -0.00053 -0.00591 1.64466 A42 2.06554 0.00010 0.00077 0.00285 0.00351 2.06905 A43 1.89134 -0.00002 -0.00490 -0.00100 -0.00586 1.88548 A44 1.55217 0.00009 0.00196 0.00193 0.00388 1.55605 A45 2.09109 0.00003 -0.00242 -0.00054 -0.00299 2.08811 A46 2.57462 0.00009 0.00384 0.00111 0.00487 2.57949 A47 2.18347 -0.00007 0.00312 -0.00348 -0.00034 2.18314 A48 1.64147 0.00000 -0.00368 0.00126 -0.00247 1.63900 A49 2.10639 -0.00007 -0.00334 -0.00200 -0.00538 2.10101 A50 1.89300 -0.00008 -0.00497 0.00130 -0.00365 1.88935 A51 1.58961 -0.00010 -0.00202 -0.00197 -0.00399 1.58563 A52 2.06356 -0.00001 0.00335 -0.00203 0.00130 2.06485 A53 2.60572 -0.00012 0.00063 -0.00224 -0.00176 2.60396 A54 2.12479 0.00010 0.01071 -0.00057 0.01015 2.13494 A55 1.64028 0.00001 -0.00363 0.00131 -0.00237 1.63790 A56 2.10483 -0.00007 -0.00327 -0.00205 -0.00536 2.09947 A57 1.89191 -0.00006 -0.00455 0.00157 -0.00296 1.88894 A58 1.58549 -0.00008 -0.00176 -0.00181 -0.00357 1.58193 A59 2.60096 -0.00010 0.00096 -0.00200 -0.00118 2.59978 A60 2.06185 0.00000 0.00347 -0.00199 0.00146 2.06331 A61 2.12453 0.00010 0.01041 -0.00070 0.00971 2.13424 A62 1.65331 -0.00001 -0.00550 -0.00060 -0.00613 1.64718 A63 1.89391 -0.00003 -0.00489 -0.00100 -0.00585 1.88806 A64 2.06849 0.00009 0.00059 0.00281 0.00328 2.07177 A65 1.55591 0.00008 0.00182 0.00186 0.00367 1.55958 A66 2.57704 0.00007 0.00359 0.00094 0.00445 2.58149 A67 2.09276 0.00002 -0.00250 -0.00056 -0.00308 2.08968 A68 2.17927 -0.00007 0.00310 -0.00353 -0.00041 2.17885 D1 -2.36545 0.00006 0.00293 0.00228 0.00520 -2.36025 D2 0.76388 0.00008 0.00409 0.00393 0.00801 0.77189 D3 2.40676 0.00004 0.00184 0.00234 0.00419 2.41095 D4 -0.74709 0.00006 0.00300 0.00399 0.00700 -0.74009 D5 0.72842 -0.00006 -0.00035 -0.00253 -0.00289 0.72553 D6 -2.42543 -0.00004 0.00081 -0.00088 -0.00008 -2.42552 D7 -0.80044 -0.00007 -0.00114 -0.00255 -0.00368 -0.80413 D8 2.32889 -0.00005 0.00002 -0.00090 -0.00087 2.32802 D9 3.07869 0.00005 0.00168 0.00084 0.00248 3.08117 D10 2.12354 0.00005 0.00479 0.00303 0.00787 2.13141 D11 -1.53852 0.00004 0.00401 -0.00089 0.00312 -1.53540 D12 -0.03164 0.00013 0.00390 0.00401 0.00791 -0.02373 D13 -0.98679 0.00013 0.00701 0.00621 0.01330 -0.97349 D14 1.63433 0.00012 0.00624 0.00228 0.00855 1.64289 D15 3.06481 0.00004 0.00142 0.00038 0.00180 3.06661 D16 -2.29129 0.00001 0.00375 -0.00138 0.00235 -2.28894 D17 1.41816 0.00006 -0.00376 0.00071 -0.00304 1.41512 D18 -0.03005 0.00012 0.00365 0.00388 0.00756 -0.02248 D19 0.89704 0.00009 0.00598 0.00212 0.00811 0.90515 D20 -1.67670 0.00014 -0.00153 0.00422 0.00272 -1.67398 D21 -3.07607 -0.00004 -0.00135 -0.00047 -0.00183 -3.07790 D22 2.28069 -0.00002 -0.00375 0.00124 -0.00248 2.27821 D23 -1.43342 -0.00005 0.00394 -0.00073 0.00320 -1.43022 D24 0.03124 -0.00013 -0.00378 -0.00395 -0.00776 0.02348 D25 -0.89519 -0.00010 -0.00617 -0.00223 -0.00841 -0.90360 D26 1.67389 -0.00013 0.00151 -0.00420 -0.00273 1.67116 D27 -3.06778 -0.00005 -0.00169 -0.00067 -0.00233 -3.07012 D28 1.55012 -0.00003 -0.00374 0.00122 -0.00253 1.54759 D29 -2.11121 -0.00005 -0.00487 -0.00290 -0.00781 -2.11902 D30 0.03045 -0.00012 -0.00377 -0.00395 -0.00772 0.02273 D31 -1.63484 -0.00010 -0.00583 -0.00205 -0.00791 -1.64275 D32 0.98703 -0.00013 -0.00695 -0.00617 -0.01320 0.97383 D33 3.12935 0.00002 0.00126 0.00160 0.00286 3.13221 D34 -0.01234 0.00002 0.00129 0.00184 0.00312 -0.00922 D35 -0.00024 0.00001 0.00011 0.00000 0.00011 -0.00013 D36 3.14126 0.00001 0.00014 0.00023 0.00037 -3.14156 D37 -3.12934 -0.00002 -0.00124 -0.00166 -0.00289 -3.13223 D38 0.01231 -0.00002 -0.00131 -0.00175 -0.00306 0.00925 D39 0.00026 -0.00001 -0.00009 -0.00006 -0.00015 0.00011 D40 -3.14127 -0.00001 -0.00017 -0.00015 -0.00031 -3.14159 D41 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00001 D42 -3.14154 0.00000 -0.00004 0.00012 0.00008 -3.14146 D43 -3.14148 -0.00001 -0.00008 -0.00019 -0.00027 3.14143 D44 0.00016 0.00000 -0.00007 -0.00013 -0.00020 -0.00004 D45 -0.00005 0.00000 0.00001 0.00006 0.00007 0.00002 D46 3.14145 0.00000 0.00001 -0.00003 -0.00002 3.14143 D47 3.14148 0.00000 0.00009 0.00016 0.00024 -3.14146 D48 -0.00021 0.00000 0.00009 0.00007 0.00016 -0.00005 D49 0.00021 0.00000 -0.00004 -0.00004 -0.00008 0.00013 D50 -3.14140 0.00000 -0.00002 -0.00003 -0.00005 -3.14145 D51 -3.14143 0.00000 -0.00005 -0.00011 -0.00016 -3.14159 D52 0.00014 0.00000 -0.00003 -0.00009 -0.00013 0.00001 D53 -0.00019 0.00000 0.00006 -0.00001 0.00005 -0.00014 D54 3.14142 0.00000 0.00004 -0.00003 0.00002 3.14144 D55 3.14150 0.00000 0.00005 0.00008 0.00013 -3.14155 D56 -0.00007 0.00000 0.00004 0.00006 0.00010 0.00003 D57 0.03093 -0.00013 -0.00382 -0.00398 -0.00778 0.02314 D58 0.94637 -0.00013 -0.00212 -0.00339 -0.00548 0.94090 D59 -0.65597 -0.00013 -0.00415 -0.00401 -0.00806 -0.66403 D60 0.02979 -0.00012 -0.00369 -0.00387 -0.00756 0.02223 D61 0.72493 -0.00019 -0.00466 -0.00450 -0.00914 0.71579 D62 -0.88988 -0.00006 -0.00457 -0.00301 -0.00760 -0.89748 D63 -0.03099 0.00013 0.00383 0.00394 0.00776 -0.02322 D64 0.88918 0.00006 0.00468 0.00311 0.00780 0.89699 D65 -0.72587 0.00020 0.00495 0.00466 0.00959 -0.71628 D66 -0.02976 0.00012 0.00369 0.00392 0.00759 -0.02217 D67 -0.94363 0.00012 0.00189 0.00339 0.00525 -0.93838 D68 0.65549 0.00013 0.00415 0.00403 0.00807 0.66356 D69 -0.00077 0.00000 0.00003 0.00002 0.00005 -0.00072 D70 -0.97856 0.00007 0.00362 0.00084 0.00451 -0.97406 D71 0.91595 0.00014 0.00349 0.00343 0.00686 0.92281 D72 -0.06184 0.00020 0.00708 0.00425 0.01132 -0.05053 D73 0.00079 0.00000 -0.00003 -0.00002 -0.00005 0.00074 D74 0.33833 -0.00003 -0.01110 0.00184 -0.00941 0.32892 D75 -0.32937 0.00003 0.01108 -0.00182 0.00942 -0.31995 D76 0.00817 0.00000 0.00001 0.00004 0.00007 0.00823 D77 0.00082 0.00000 -0.00003 -0.00002 -0.00006 0.00076 D78 -0.34834 0.00014 0.01287 -0.00036 0.01253 -0.33582 D79 0.34928 -0.00016 -0.01364 -0.00009 -0.01373 0.33556 D80 0.00012 -0.00002 -0.00073 -0.00042 -0.00114 -0.00102 D81 -0.00077 0.00000 0.00003 0.00002 0.00005 -0.00071 D82 -0.91953 -0.00014 -0.00334 -0.00339 -0.00667 -0.92620 D83 0.97467 -0.00006 -0.00339 -0.00080 -0.00424 0.97043 D84 0.05590 -0.00020 -0.00676 -0.00422 -0.01096 0.04495 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.043702 0.001800 NO RMS Displacement 0.007598 0.001200 NO Predicted change in Energy=-4.294794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 15:57:29 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011339 -0.082435 -0.262159 2 7 0 0.004665 -0.042103 2.119534 3 6 0 1.173278 -0.024185 2.819007 4 6 0 -1.168756 -0.025403 2.810941 5 6 0 1.209711 0.010918 4.222497 6 6 0 -1.214839 0.009638 4.214158 7 6 0 -0.005028 0.028261 4.934552 8 1 0 2.085747 -0.038388 2.231064 9 1 0 -2.077152 -0.040593 2.216755 10 1 0 2.165138 0.024268 4.737426 11 1 0 -2.173767 0.022021 4.722560 12 1 0 -0.008792 0.055538 6.020456 13 47 0 -0.003996 0.122359 -4.587976 14 47 0 -1.490414 1.362625 -2.328706 15 47 0 -1.417715 -1.418876 -2.431589 16 47 0 1.460567 -1.386033 -2.440917 17 47 0 1.460149 1.396455 -2.336151 18 47 0 0.028380 -2.661801 -4.569317 19 47 0 3.856040 0.029285 -2.876392 20 47 0 -0.037129 2.885510 -4.257893 21 47 0 -3.853739 -0.067799 -2.847060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.382043 0.000000 3 C 3.293490 1.362072 0.000000 4 C 3.292388 1.362071 2.342048 0.000000 5 C 4.642946 2.424336 1.404402 2.766029 0.000000 6 C 4.642133 2.424318 2.765989 1.404411 2.424565 7 C 5.197915 2.815914 2.422124 2.422161 1.408159 8 H 3.243651 2.084072 1.085577 3.305785 2.176161 9 H 3.241690 2.084086 3.305794 1.085574 3.850860 10 H 5.444822 3.394909 2.160200 3.850800 1.085435 11 H 5.443622 3.394911 3.850761 2.160228 3.420250 12 H 6.284162 3.902167 3.413638 3.413657 2.172417 13 Ag 4.330689 6.709531 7.501390 7.491493 8.894377 14 Ag 2.934975 4.898506 5.959651 5.333484 7.213602 15 Ag 2.921420 4.963002 6.018901 5.430273 7.295515 16 Ag 2.923460 4.972275 5.440953 6.028820 6.812892 17 Ag 2.930463 4.903164 5.355013 5.951922 6.708078 18 Ag 5.020462 7.183600 7.928124 7.927921 9.264717 19 Ag 4.650637 6.308523 6.295842 7.589289 7.576122 20 Ag 4.977644 7.017424 7.746865 7.728027 9.040736 21 Ag 4.649813 6.289277 7.574769 6.262900 8.696170 6 7 8 9 10 6 C 0.000000 7 C 1.408176 0.000000 8 H 3.850823 3.418278 0.000000 9 H 2.176172 3.418312 4.162924 0.000000 10 H 3.420273 2.179103 2.508401 4.935079 0.000000 11 H 1.085434 2.179084 4.935044 2.508449 4.338930 12 H 2.172411 1.086254 4.330751 4.330762 2.524503 13 Ag 8.885742 9.522993 7.133876 7.115398 9.574857 14 Ag 6.686971 7.532716 5.961818 4.793172 8.067495 15 Ag 6.800571 7.638712 5.993357 4.893018 8.143358 16 Ag 7.307238 7.651519 4.902490 6.001631 7.349421 17 Ag 7.210088 7.542004 4.828002 5.941933 7.239848 18 Ag 9.264535 9.877301 7.573655 7.573293 9.919485 19 Ag 8.717230 8.713133 5.405980 7.819705 7.799320 20 Ag 9.024039 9.626315 7.427136 7.392215 9.692907 21 Ag 7.538607 8.681895 7.814456 5.366491 9.682964 11 12 13 14 15 11 H 0.000000 12 H 2.524435 0.000000 13 Ag 9.560547 10.608644 0.000000 14 Ag 7.210031 8.579754 2.975231 0.000000 15 Ag 7.336869 8.694598 3.003999 2.784352 0.000000 16 Ag 8.155146 8.708156 3.005004 4.034352 2.878484 17 Ag 8.057284 8.590037 2.972837 2.950767 4.027071 18 Ag 9.919241 10.932914 2.784411 4.850060 2.864600 19 Ag 9.700654 9.700078 4.223513 5.537357 5.487031 20 Ag 9.665057 10.660863 2.782994 2.855342 4.875361 21 Ag 7.754323 9.666006 4.229358 2.810714 2.816424 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.784459 0.000000 18 Ag 2.865106 4.848343 0.000000 19 Ag 2.816213 2.810926 4.975834 0.000000 20 Ag 4.877558 2.855209 5.556432 5.022283 0.000000 21 Ag 5.490405 5.535565 4.976532 7.710446 5.027822 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.102508 -0.027760 -0.118469 2 7 0 -4.484438 -0.042824 -0.100719 3 6 0 -5.173456 -1.217766 -0.102958 4 6 0 -5.186550 1.124102 -0.077039 5 6 0 -6.576828 -1.267136 -0.081630 6 6 0 -6.590393 1.157243 -0.054817 7 6 0 -7.299965 -0.059088 -0.057027 8 1 0 -4.577182 -2.124721 -0.122110 9 1 0 -4.600483 2.037883 -0.076081 10 1 0 -7.083202 -2.227213 -0.084218 11 1 0 -7.107537 2.111383 -0.036192 12 1 0 -8.386068 -0.065338 -0.040037 13 47 0 2.220876 0.023818 0.127625 14 47 0 -0.063306 1.475465 1.363437 15 47 0 0.066393 1.436067 -1.417614 16 47 0 0.101429 -1.442204 -1.417941 17 47 0 -0.029509 -1.475108 1.363243 18 47 0 2.228704 0.023683 -2.656774 19 47 0 0.545205 -3.850004 -0.026317 20 47 0 1.864527 0.021839 2.887710 21 47 0 0.447098 3.859814 -0.034590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760030 0.0697412 0.0565201 Leave Link 202 at Thu Jul 17 15:57:41 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.1196424879 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 Thu Jul 17 15:57:51 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= 42538 LenC2= 6826 LenP2D= 27713. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 15:58:17 2008, MaxMem= 1009254400 cpu: 59.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 15:58:28 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13445.9965242138 Leave Link 401 at Thu Jul 17 15:58:56 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30558361066 DIIS: error= 2.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30558361066 IErMin= 1 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.95D-03 OVMax= 2.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -1706.30563771330 Delta-E= -0.000054102641 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30563771330 IErMin= 2 ErrMin= 4.29D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01 0.985D+00 Coeff: 0.150D-01 0.985D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=4.26D-04 DE=-5.41D-05 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 1.04D+00 E= -1706.30563743815 Delta-E= 0.000000275147 Rises=F Damp=F DIIS: error= 8.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30563771330 IErMin= 2 ErrMin= 4.29D-05 ErrMax= 8.62D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.584D+00 0.439D+00 Coeff: -0.228D-01 0.584D+00 0.439D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.38D-04 DE= 2.75D-07 OVMax= 5.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.37D-06 CP: 1.00D+00 1.05D+00 6.24D-01 E= -1706.30563945869 Delta-E= -0.000002020541 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30563945869 IErMin= 4 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.283D+00 0.278D+00 0.454D+00 Coeff: -0.151D-01 0.283D+00 0.278D+00 0.454D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=1.13D-04 DE=-2.02D-06 OVMax= 1.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.05D+00 6.19D-01 6.76D-01 E= -1706.30563964864 Delta-E= -0.000000189945 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30563964864 IErMin= 5 ErrMin= 7.82D-06 ErrMax= 7.82D-06 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-02 0.704D-01 0.955D-01 0.256D+00 0.583D+00 Coeff: -0.519D-02 0.704D-01 0.955D-01 0.256D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=3.06D-05 DE=-1.90D-07 OVMax= 9.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.05D+00 6.19D-01 6.92D-01 8.19D-01 E= -1706.30563966630 Delta-E= -0.000000017665 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30563966630 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-03-0.360D-02 0.141D-01 0.801D-01 0.349D+00 0.561D+00 Coeff: -0.749D-03-0.360D-02 0.141D-01 0.801D-01 0.349D+00 0.561D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=1.40D-05 DE=-1.77D-08 OVMax= 4.77D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.05D+00 6.25D-01 6.96D-01 9.31D-01 CP: 8.03D-01 E= -1706.30563966933 Delta-E= -0.000000003028 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30563966933 IErMin= 7 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.125D-01-0.561D-02 0.110D-01 0.124D+00 0.331D+00 Coeff-Com: 0.552D+00 Coeff: 0.336D-03-0.125D-01-0.561D-02 0.110D-01 0.124D+00 0.331D+00 Coeff: 0.552D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=5.74D-06 DE=-3.03D-09 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.05D+00 6.28D-01 7.13D-01 9.24D-01 CP: 8.61D-01 8.01D-01 E= -1706.30563966876 Delta-E= 0.000000000574 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30563966933 IErMin= 8 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.637D-02-0.408D-02-0.195D-02 0.337D-01 0.123D+00 Coeff-Com: 0.310D+00 0.545D+00 Coeff: 0.239D-03-0.637D-02-0.408D-02-0.195D-02 0.337D-01 0.123D+00 Coeff: 0.310D+00 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=2.13D-06 DE= 5.74D-10 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.00D+00 1.05D+00 6.29D-01 7.12D-01 9.38D-01 CP: 8.67D-01 8.87D-01 9.47D-01 E= -1706.30563967189 Delta-E= -0.000000003129 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30563967189 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04 0.238D-03-0.207D-03-0.366D-02-0.145D-01-0.278D-01 Coeff-Com: 0.384D-02 0.266D+00 0.776D+00 Coeff: 0.276D-04 0.238D-03-0.207D-03-0.366D-02-0.145D-01-0.278D-01 Coeff: 0.384D-02 0.266D+00 0.776D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=1.33D-06 DE=-3.13D-09 OVMax= 9.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.05D+00 6.29D-01 7.13D-01 9.45D-01 CP: 8.86D-01 9.15D-01 1.12D+00 1.03D+00 E= -1706.30563967119 Delta-E= 0.000000000699 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30563967189 IErMin=10 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 4.96D-13 BMatP= 4.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.783D-03 0.338D-03-0.146D-02-0.111D-01-0.279D-01 Coeff-Com: -0.324D-01 0.619D-01 0.350D+00 0.660D+00 Coeff: -0.107D-04 0.783D-03 0.338D-03-0.146D-02-0.111D-01-0.279D-01 Coeff: -0.324D-01 0.619D-01 0.350D+00 0.660D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=3.84D-07 DE= 6.99D-10 OVMax= 2.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 1.05D+00 6.29D-01 7.13D-01 9.45D-01 CP: 8.90D-01 9.36D-01 1.14D+00 1.11D+00 8.50D-01 E= -1706.30563967313 Delta-E= -0.000000001940 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30563967313 IErMin=11 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 4.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.517D-03 0.281D-03-0.383D-03-0.538D-02-0.154D-01 Coeff-Com: -0.243D-01-0.198D-03 0.123D+00 0.435D+00 0.487D+00 Coeff: -0.125D-04 0.517D-03 0.281D-03-0.383D-03-0.538D-02-0.154D-01 Coeff: -0.243D-01-0.198D-03 0.123D+00 0.435D+00 0.487D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=1.25D-07 DE=-1.94D-09 OVMax= 7.65D-07 SCF Done: E(RB+HF-LYP) = -1706.30563967 A.U. after 11 cycles Convg = 0.5202D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864738959060D+02 PE=-1.014183089878D+04 EE= 4.432931720711D+03 Leave Link 502 at Thu Jul 17 16:06:21 2008, MaxMem= 1009254400 cpu: 1730.6 (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= 42538 LenC2= 6826 LenP2D= 27713. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 16:06:55 2008, MaxMem= 1009254400 cpu: 93.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 16:07:06 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 16:09:42 2008, MaxMem= 1009254400 cpu: 581.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02979644D+00-2.42407293D-02 3.12152678D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000813 -0.000121762 -0.000010993 2 7 -0.000018760 0.000011793 0.002546705 3 6 -0.001319741 -0.000048168 -0.001828418 4 6 0.001330138 -0.000057572 -0.001816701 5 6 -0.000206034 0.000015830 0.000849840 6 6 0.000210940 0.000018381 0.000868219 7 6 -0.000010421 -0.000026823 -0.000887073 8 1 0.000185207 0.000007465 0.000002752 9 1 -0.000185687 0.000007715 0.000000948 10 1 0.000077966 -0.000001802 -0.000002855 11 1 -0.000081625 -0.000002319 -0.000007848 12 1 0.000001146 0.000002781 0.000190114 13 47 0.000010187 -0.000788658 -0.000785247 14 47 0.000404939 -0.000334077 0.000306950 15 47 -0.000678442 0.000366565 -0.000009834 16 47 0.000633377 0.000448230 0.000017209 17 47 -0.000359512 -0.000292192 0.000306237 18 47 0.000004155 0.000166410 0.000069845 19 47 -0.000630968 0.000169092 0.000160409 20 47 -0.000004677 0.000252187 -0.000147520 21 47 0.000638626 0.000206925 0.000177261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546705 RMS 0.000608106 Leave Link 716 at Thu Jul 17 16:09:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001584460 RMS 0.000215238 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 32 33 34 35 Trust test= 1.45D+00 RLast= 8.25D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00278 0.00722 0.01244 0.01249 Eigenvalues --- 0.01628 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02244 0.02345 Eigenvalues --- 0.02500 0.02612 0.02761 0.03118 0.03272 Eigenvalues --- 0.03337 0.05631 0.05747 0.05942 0.06236 Eigenvalues --- 0.06597 0.06851 0.07061 0.07190 0.07778 Eigenvalues --- 0.08029 0.08673 0.08723 0.09335 0.10014 Eigenvalues --- 0.10417 0.12727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16373 0.22000 0.22106 0.24901 Eigenvalues --- 0.24999 0.35038 0.35072 0.35201 0.35238 Eigenvalues --- 0.36305 0.40790 0.42481 0.44570 0.46129 Eigenvalues --- 0.53626 0.711031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.73428185D-05. Quartic linear search produced a step of 0.88496. Iteration 1 RMS(Cart)= 0.00741639 RMS(Int)= 0.00005374 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00003440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50141 -0.00009 0.00183 -0.00062 0.00121 4.50262 R2 5.54630 -0.00012 -0.00984 -0.00060 -0.01041 5.53588 R3 5.52068 0.00000 -0.01559 0.00092 -0.01463 5.50605 R4 5.52454 -0.00001 -0.01571 0.00072 -0.01496 5.50958 R5 5.53777 -0.00009 -0.00904 -0.00023 -0.00925 5.52852 R6 2.57394 -0.00158 0.00020 -0.00143 -0.00124 2.57271 R7 2.57394 -0.00158 0.00019 -0.00143 -0.00124 2.57270 R8 2.65394 0.00050 0.00007 0.00053 0.00060 2.65454 R9 2.05144 0.00015 0.00003 0.00012 0.00015 2.05160 R10 2.65395 0.00051 0.00007 0.00055 0.00062 2.65457 R11 2.05144 0.00015 0.00003 0.00012 0.00015 2.05159 R12 2.66104 -0.00035 0.00001 -0.00021 -0.00020 2.66084 R13 2.05118 0.00007 0.00000 0.00004 0.00004 2.05122 R14 2.66107 -0.00036 0.00001 -0.00022 -0.00021 2.66086 R15 2.05117 0.00007 0.00000 0.00004 0.00004 2.05121 R16 2.05272 0.00019 0.00003 0.00020 0.00023 2.05295 R17 5.62237 0.00023 0.00573 0.00645 0.01217 5.63454 R18 5.67674 0.00010 -0.00427 0.00371 -0.00060 5.67613 R19 5.67864 0.00008 -0.00463 0.00369 -0.00096 5.67767 R20 5.61785 0.00025 0.00589 0.00659 0.01248 5.63032 R21 5.26177 -0.00025 0.00323 -0.00336 -0.00012 5.26165 R22 7.98128 -0.00011 0.01605 -0.00611 0.00994 7.99122 R23 5.25910 0.00019 0.00132 0.00471 0.00608 5.26518 R24 7.99233 -0.00011 0.01652 -0.00604 0.01048 8.00281 R25 5.26166 -0.00018 0.00818 -0.00177 0.00640 5.26806 R26 5.57614 -0.00047 -0.01465 -0.00862 -0.02340 5.55274 R27 5.39581 0.00008 0.00267 0.00072 0.00342 5.39923 R28 5.31148 -0.00037 0.00284 -0.00539 -0.00255 5.30893 R29 5.43955 0.00017 0.02025 0.00320 0.02342 5.46297 R30 5.41331 0.00005 0.00982 -0.00113 0.00869 5.42200 R31 5.32227 -0.00025 0.00091 -0.00559 -0.00464 5.31763 R32 5.26187 -0.00018 0.00776 -0.00186 0.00589 5.26775 R33 5.41426 0.00005 0.00991 -0.00098 0.00894 5.42320 R34 5.32187 -0.00025 0.00021 -0.00550 -0.00526 5.31661 R35 5.31188 -0.00036 0.00352 -0.00523 -0.00171 5.31017 R36 5.39556 0.00008 0.00257 0.00066 0.00325 5.39882 A1 2.33816 0.00004 -0.00312 0.00077 -0.00238 2.33578 A2 2.41714 0.00000 -0.00337 -0.00003 -0.00342 2.41372 A3 2.42507 0.00000 -0.00320 0.00008 -0.00314 2.42193 A4 2.34685 0.00003 -0.00311 0.00083 -0.00231 2.34455 A5 1.51922 -0.00004 0.00615 -0.00087 0.00528 1.52450 A6 1.51792 -0.00003 0.00625 -0.00084 0.00541 1.52333 A7 2.10747 -0.00040 -0.00014 -0.00076 -0.00090 2.10657 A8 2.10617 -0.00037 0.00007 -0.00065 -0.00058 2.10558 A9 2.06951 0.00077 0.00009 0.00142 0.00150 2.07102 A10 2.13624 -0.00017 -0.00008 -0.00055 -0.00063 2.13560 A11 2.02958 0.00019 0.00003 0.00077 0.00080 2.03038 A12 2.11737 -0.00002 0.00005 -0.00022 -0.00017 2.11721 A13 2.13620 -0.00017 -0.00009 -0.00055 -0.00064 2.13556 A14 2.02960 0.00019 0.00004 0.00077 0.00081 2.03042 A15 2.11738 -0.00002 0.00005 -0.00022 -0.00017 2.11721 A16 2.07518 -0.00025 -0.00003 -0.00039 -0.00042 2.07475 A17 2.09120 0.00008 -0.00008 0.00015 0.00007 2.09127 A18 2.11681 0.00016 0.00011 0.00025 0.00035 2.11716 A19 2.07520 -0.00025 -0.00003 -0.00039 -0.00042 2.07477 A20 2.09124 0.00008 -0.00007 0.00013 0.00006 2.09129 A21 2.11675 0.00017 0.00010 0.00026 0.00037 2.11712 A22 2.07405 0.00007 0.00015 0.00047 0.00062 2.07467 A23 2.10459 -0.00004 -0.00007 -0.00025 -0.00032 2.10427 A24 2.10455 -0.00003 -0.00007 -0.00023 -0.00030 2.10425 A25 1.48086 -0.00011 0.00156 -0.00246 -0.00093 1.47993 A26 2.00154 -0.00005 0.00376 -0.00169 0.00205 2.00359 A27 1.72952 -0.00018 -0.00525 -0.00286 -0.00811 1.72141 A28 1.47859 -0.00010 0.00172 -0.00236 -0.00066 1.47794 A29 1.69905 -0.00003 0.00173 -0.00046 0.00125 1.70030 A30 2.00276 -0.00009 0.00165 -0.00229 -0.00068 2.00209 A31 2.00362 -0.00009 0.00153 -0.00235 -0.00086 2.00276 A32 1.69810 -0.00004 0.00169 -0.00052 0.00113 1.69923 A33 2.00175 -0.00005 0.00374 -0.00169 0.00204 2.00379 A34 1.72721 -0.00018 -0.00537 -0.00288 -0.00826 1.71896 A35 1.53541 0.00005 0.00363 0.00028 0.00389 1.53930 A36 3.01600 -0.00008 0.00440 -0.00314 0.00123 3.01723 A37 1.53366 0.00005 0.00389 0.00033 0.00419 1.53785 A38 1.55549 -0.00009 -0.00217 -0.00168 -0.00383 1.55166 A39 2.29709 -0.00015 -0.00479 -0.00157 -0.00644 2.29065 A40 1.55578 -0.00010 -0.00233 -0.00169 -0.00400 1.55178 A41 1.64466 0.00007 -0.00523 0.00157 -0.00371 1.64095 A42 2.06905 0.00010 0.00311 0.00194 0.00493 2.07398 A43 1.88548 0.00000 -0.00519 0.00046 -0.00470 1.88078 A44 1.55605 0.00007 0.00344 0.00117 0.00461 1.56066 A45 2.08811 0.00002 -0.00264 0.00046 -0.00221 2.08589 A46 2.57949 0.00008 0.00431 0.00032 0.00460 2.58409 A47 2.18314 -0.00006 -0.00030 -0.00235 -0.00262 2.18052 A48 1.63900 0.00008 -0.00219 0.00180 -0.00045 1.63855 A49 2.10101 -0.00003 -0.00476 -0.00069 -0.00549 2.09552 A50 1.88935 -0.00006 -0.00323 0.00012 -0.00310 1.88624 A51 1.58563 -0.00007 -0.00353 -0.00120 -0.00472 1.58090 A52 2.06485 -0.00001 0.00115 0.00009 0.00122 2.06607 A53 2.60396 -0.00009 -0.00155 -0.00187 -0.00351 2.60045 A54 2.13494 0.00008 0.00898 0.00021 0.00921 2.14415 A55 1.63790 0.00008 -0.00210 0.00184 -0.00032 1.63759 A56 2.09947 -0.00003 -0.00474 -0.00068 -0.00546 2.09402 A57 1.88894 -0.00005 -0.00262 0.00032 -0.00229 1.88666 A58 1.58193 -0.00005 -0.00316 -0.00104 -0.00420 1.57773 A59 2.59978 -0.00007 -0.00104 -0.00175 -0.00287 2.59691 A60 2.06331 0.00000 0.00129 0.00012 0.00138 2.06469 A61 2.13424 0.00007 0.00859 0.00003 0.00863 2.14287 A62 1.64718 0.00007 -0.00543 0.00147 -0.00400 1.64318 A63 1.88806 0.00000 -0.00518 0.00050 -0.00464 1.88341 A64 2.07177 0.00009 0.00291 0.00185 0.00464 2.07641 A65 1.55958 0.00005 0.00325 0.00106 0.00431 1.56389 A66 2.58149 0.00006 0.00394 0.00018 0.00409 2.58558 A67 2.08968 0.00002 -0.00273 0.00044 -0.00232 2.08736 A68 2.17885 -0.00006 -0.00037 -0.00239 -0.00273 2.17612 D1 -2.36025 0.00003 0.00460 0.00125 0.00584 -2.35441 D2 0.77189 0.00004 0.00709 0.00215 0.00923 0.78112 D3 2.41095 0.00003 0.00371 0.00114 0.00486 2.41581 D4 -0.74009 0.00004 0.00619 0.00204 0.00824 -0.73185 D5 0.72553 -0.00004 -0.00256 0.00009 -0.00247 0.72305 D6 -2.42552 -0.00003 -0.00007 0.00100 0.00091 -2.42460 D7 -0.80413 -0.00003 -0.00326 -0.00013 -0.00338 -0.80751 D8 2.32802 -0.00002 -0.00077 0.00077 0.00000 2.32802 D9 3.08117 0.00005 0.00219 0.00106 0.00321 3.08438 D10 2.13141 0.00002 0.00697 0.00040 0.00742 2.13883 D11 -1.53540 0.00007 0.00276 -0.00036 0.00240 -1.53300 D12 -0.02373 0.00009 0.00700 0.00181 0.00882 -0.01491 D13 -0.97349 0.00007 0.01177 0.00115 0.01302 -0.96047 D14 1.64289 0.00011 0.00757 0.00039 0.00800 1.65089 D15 3.06661 0.00004 0.00160 0.00086 0.00246 3.06908 D16 -2.28894 0.00002 0.00208 0.00114 0.00320 -2.28575 D17 1.41512 0.00002 -0.00269 0.00160 -0.00107 1.41405 D18 -0.02248 0.00009 0.00669 0.00172 0.00846 -0.01403 D19 0.90515 0.00007 0.00718 0.00201 0.00919 0.91434 D20 -1.67398 0.00007 0.00241 0.00247 0.00492 -1.66906 D21 -3.07790 -0.00004 -0.00162 -0.00098 -0.00260 -3.08050 D22 2.27821 -0.00003 -0.00220 -0.00127 -0.00344 2.27477 D23 -1.43022 -0.00002 0.00283 -0.00172 0.00110 -1.42912 D24 0.02348 -0.00009 -0.00686 -0.00178 -0.00869 0.01479 D25 -0.90360 -0.00008 -0.00744 -0.00207 -0.00952 -0.91312 D26 1.67116 -0.00006 -0.00241 -0.00253 -0.00499 1.66617 D27 -3.07012 -0.00004 -0.00206 -0.00091 -0.00293 -3.07305 D28 1.54759 -0.00006 -0.00224 0.00061 -0.00162 1.54597 D29 -2.11902 -0.00002 -0.00692 -0.00029 -0.00725 -2.12627 D30 0.02273 -0.00009 -0.00683 -0.00175 -0.00859 0.01415 D31 -1.64275 -0.00010 -0.00700 -0.00023 -0.00727 -1.65002 D32 0.97383 -0.00007 -0.01168 -0.00113 -0.01291 0.96092 D33 3.13221 0.00001 0.00253 0.00098 0.00352 3.13573 D34 -0.00922 0.00001 0.00277 0.00092 0.00368 -0.00554 D35 -0.00013 0.00000 0.00010 0.00011 0.00021 0.00008 D36 -3.14156 0.00000 0.00033 0.00004 0.00037 -3.14118 D37 -3.13223 -0.00001 -0.00256 -0.00091 -0.00348 -3.13571 D38 0.00925 -0.00001 -0.00271 -0.00100 -0.00371 0.00554 D39 0.00011 0.00000 -0.00013 -0.00004 -0.00017 -0.00006 D40 -3.14159 -0.00001 -0.00028 -0.00013 -0.00041 3.14119 D41 0.00001 0.00000 0.00000 -0.00008 -0.00007 -0.00006 D42 -3.14146 0.00000 0.00007 -0.00009 -0.00002 -3.14148 D43 3.14143 0.00000 -0.00024 0.00000 -0.00024 3.14119 D44 -0.00004 0.00000 -0.00017 -0.00002 -0.00019 -0.00023 D45 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00002 D46 3.14143 0.00000 -0.00002 0.00000 -0.00002 3.14142 D47 -3.14146 0.00000 0.00022 0.00003 0.00025 -3.14121 D48 -0.00005 0.00000 0.00014 0.00009 0.00023 0.00018 D49 0.00013 0.00000 -0.00007 -0.00003 -0.00010 0.00002 D50 -3.14145 0.00000 -0.00004 0.00000 -0.00004 -3.14149 D51 -3.14159 0.00000 -0.00014 -0.00002 -0.00016 3.14144 D52 0.00001 0.00000 -0.00011 0.00002 -0.00010 -0.00008 D53 -0.00014 0.00000 0.00004 0.00009 0.00014 0.00000 D54 3.14144 0.00000 0.00001 0.00006 0.00007 3.14151 D55 -3.14155 0.00000 0.00012 0.00003 0.00015 -3.14140 D56 0.00003 0.00000 0.00009 0.00000 0.00009 0.00012 D57 0.02314 -0.00009 -0.00689 -0.00177 -0.00863 0.01451 D58 0.94090 -0.00011 -0.00485 -0.00297 -0.00779 0.93311 D59 -0.66403 -0.00008 -0.00713 -0.00166 -0.00869 -0.67272 D60 0.02223 -0.00009 -0.00669 -0.00172 -0.00841 0.01382 D61 0.71579 -0.00016 -0.00809 -0.00241 -0.01048 0.70530 D62 -0.89748 -0.00003 -0.00673 0.00001 -0.00672 -0.90419 D63 -0.02322 0.00009 0.00687 0.00178 0.00865 -0.01458 D64 0.89699 0.00003 0.00691 0.00004 0.00695 0.90394 D65 -0.71628 0.00017 0.00849 0.00251 0.01099 -0.70529 D66 -0.02217 0.00009 0.00672 0.00172 0.00840 -0.01377 D67 -0.93838 0.00011 0.00464 0.00289 0.00750 -0.93088 D68 0.66356 0.00008 0.00714 0.00163 0.00866 0.67222 D69 -0.00072 0.00000 0.00005 0.00005 0.00010 -0.00061 D70 -0.97406 0.00005 0.00399 0.00136 0.00538 -0.96867 D71 0.92281 0.00011 0.00607 0.00193 0.00793 0.93075 D72 -0.05053 0.00016 0.01001 0.00324 0.01321 -0.03731 D73 0.00074 0.00000 -0.00005 -0.00005 -0.00010 0.00064 D74 0.32892 -0.00001 -0.00833 0.00225 -0.00615 0.32277 D75 -0.31995 0.00001 0.00834 -0.00228 0.00615 -0.31380 D76 0.00823 0.00000 0.00006 0.00003 0.00010 0.00833 D77 0.00076 0.00000 -0.00005 -0.00005 -0.00011 0.00065 D78 -0.33582 0.00009 0.01108 -0.00142 0.00959 -0.32623 D79 0.33556 -0.00011 -0.01215 0.00093 -0.01113 0.32443 D80 -0.00102 -0.00001 -0.00101 -0.00044 -0.00143 -0.00245 D81 -0.00071 0.00000 0.00005 0.00005 0.00010 -0.00061 D82 -0.92620 -0.00011 -0.00590 -0.00178 -0.00761 -0.93381 D83 0.97043 -0.00005 -0.00375 -0.00123 -0.00500 0.96543 D84 0.04495 -0.00015 -0.00970 -0.00306 -0.01271 0.03224 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.035568 0.001800 NO RMS Displacement 0.007425 0.001200 NO Predicted change in Energy=-3.378295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 16:10:04 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011330 -0.081581 -0.266853 2 7 0 0.004440 -0.039952 2.115459 3 6 0 1.173055 -0.021134 2.813632 4 6 0 -1.168891 -0.027409 2.805812 5 6 0 1.209741 0.010590 4.217516 6 6 0 -1.215060 0.004117 4.209438 7 6 0 -0.005081 0.023488 4.929315 8 1 0 2.085583 -0.031648 2.225554 9 1 0 -2.077423 -0.042809 2.211693 10 1 0 2.165236 0.024822 4.732339 11 1 0 -2.174002 0.013277 4.717927 12 1 0 -0.008769 0.048039 6.015406 13 47 0 -0.003799 0.109954 -4.586548 14 47 0 -1.482895 1.371208 -2.325604 15 47 0 -1.424977 -1.414211 -2.423386 16 47 0 1.465717 -1.383019 -2.432821 17 47 0 1.455307 1.402763 -2.333394 18 47 0 0.026564 -2.674034 -4.553687 19 47 0 3.855434 0.039250 -2.859171 20 47 0 -0.034750 2.878364 -4.273596 21 47 0 -3.853072 -0.050811 -2.828239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.382686 0.000000 3 C 3.292818 1.361418 0.000000 4 C 3.291979 1.361415 2.341967 0.000000 5 C 4.642656 2.423623 1.404721 2.766268 0.000000 6 C 4.642043 2.423607 2.766226 1.404739 2.424823 7 C 5.197256 2.814587 2.422005 2.422046 1.408054 8 H 3.243011 2.084070 1.085659 3.305801 2.176418 9 H 3.241540 2.084088 3.305814 1.085654 3.851184 10 H 5.444498 3.394303 2.160549 3.851056 1.085456 11 H 5.443593 3.394301 3.851014 2.160576 3.420546 12 H 6.283628 3.900962 3.413627 3.413659 2.172229 13 Ag 4.323966 6.703689 7.494321 7.484871 8.887862 14 Ag 2.929464 4.891480 5.950162 5.327866 7.205136 15 Ag 2.913677 4.953073 6.009725 5.416023 7.285147 16 Ag 2.915544 4.962460 5.428228 6.018481 6.799607 17 Ag 2.925566 4.896808 5.347806 5.945018 6.701706 18 Ag 5.009789 7.170522 7.913894 7.911761 9.248844 19 Ag 4.638086 6.291532 6.275309 7.572339 7.555131 20 Ag 4.981705 7.024111 7.752076 7.736136 9.048308 21 Ag 4.636297 6.270619 7.556027 6.240825 8.676319 6 7 8 9 10 6 C 0.000000 7 C 1.408065 0.000000 8 H 3.851146 3.418221 0.000000 9 H 2.176432 3.418254 4.163044 0.000000 10 H 3.420564 2.179237 2.508686 4.935421 0.000000 11 H 1.085455 2.179222 4.935383 2.508721 4.339277 12 H 2.172231 1.086375 4.330778 4.330798 2.524499 13 Ag 8.879625 9.516256 7.126732 7.109102 9.568366 14 Ag 6.681875 7.525565 5.951057 4.789569 8.058298 15 Ag 6.786020 7.625306 5.987333 4.877539 8.134178 16 Ag 7.295911 7.638230 4.889877 5.993456 7.335589 17 Ag 7.203868 7.535388 4.820663 5.935290 7.233761 18 Ag 9.246972 9.859257 7.561738 7.557809 9.903940 19 Ag 8.699217 8.692775 5.384406 7.805074 7.777404 20 Ag 9.034174 9.635599 7.429868 7.400320 9.699975 21 Ag 7.516051 8.659803 7.798001 5.343585 9.663751 11 12 13 14 15 11 H 0.000000 12 H 2.524459 0.000000 13 Ag 9.554705 10.602136 0.000000 14 Ag 7.206451 8.572996 2.981670 0.000000 15 Ag 7.321004 8.680842 3.003681 2.787737 0.000000 16 Ag 8.144347 8.694514 3.004494 4.036282 2.890878 17 Ag 8.051315 8.583778 2.979438 2.938382 4.029824 18 Ag 9.900856 10.914058 2.784347 4.858684 2.869200 19 Ag 9.683345 9.679373 4.228771 5.527798 5.494106 20 Ag 9.676394 10.671222 2.786214 2.857152 4.876700 21 Ag 7.730976 9.643572 4.234903 2.809363 2.813967 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.787575 0.000000 18 Ag 2.869835 4.857086 0.000000 19 Ag 2.813427 2.810021 4.989342 0.000000 20 Ag 4.878446 2.856931 5.559796 5.019431 0.000000 21 Ag 5.497331 5.525997 4.990997 7.709094 5.024809 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.093382 -0.029317 -0.115006 2 7 0 -4.475891 -0.046087 -0.091284 3 6 0 -5.162672 -1.221583 -0.090387 4 6 0 -5.177809 1.120257 -0.071249 5 6 0 -6.566325 -1.272286 -0.069658 6 6 0 -6.582017 1.152405 -0.049819 7 6 0 -7.290098 -0.064668 -0.048981 8 1 0 -4.565598 -2.128171 -0.106342 9 1 0 -4.592545 2.034647 -0.072328 10 1 0 -7.071830 -2.232849 -0.069656 11 1 0 -7.099954 2.106191 -0.034116 12 1 0 -8.376326 -0.071828 -0.032588 13 47 0 2.224412 0.025801 0.109274 14 47 0 -0.060273 1.468968 1.369369 15 47 0 0.058794 1.442368 -1.415697 16 47 0 0.096390 -1.448265 -1.415730 17 47 0 -0.023859 -1.469188 1.369171 18 47 0 2.212564 0.025464 -2.675048 19 47 0 0.535598 -3.849075 -0.016238 20 47 0 1.890582 0.023527 2.875416 21 47 0 0.429622 3.859288 -0.023074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759680 0.0698101 0.0566002 Leave Link 202 at Thu Jul 17 16:10:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.7728098309 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 Thu Jul 17 16:10:26 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= 42538 LenC2= 6828 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 16:10:52 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 16:11:03 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13445.6645709445 Leave Link 401 at Thu Jul 17 16:11:31 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30561986530 DIIS: error= 3.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30561986530 IErMin= 1 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.03D-03 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -1706.30568463622 Delta-E= -0.000064770918 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30568463622 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 9.24D-07 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03 0.999D+00 Coeff: 0.942D-03 0.999D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=4.85D-04 DE=-6.48D-05 OVMax= 9.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 1.00D+00 1.04D+00 E= -1706.30568522117 Delta-E= -0.000000584943 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30568522117 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 9.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.525D+00 0.500D+00 Coeff: -0.249D-01 0.525D+00 0.500D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=2.39D-04 DE=-5.85D-07 OVMax= 5.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-06 CP: 1.00D+00 1.05D+00 6.82D-01 E= -1706.30568645041 Delta-E= -0.000001229245 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30568645041 IErMin= 4 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 9.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.251D+00 0.307D+00 0.457D+00 Coeff: -0.147D-01 0.251D+00 0.307D+00 0.457D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=1.04D-04 DE=-1.23D-06 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.05D+00 6.71D-01 6.66D-01 E= -1706.30568659722 Delta-E= -0.000000146811 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30568659722 IErMin= 5 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.624D-01 0.113D+00 0.291D+00 0.539D+00 Coeff: -0.516D-02 0.624D-01 0.113D+00 0.291D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=4.31D-05 DE=-1.47D-07 OVMax= 7.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.72D-07 CP: 1.00D+00 1.05D+00 6.62D-01 7.10D-01 7.38D-01 E= -1706.30568661772 Delta-E= -0.000000020503 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30568661772 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03-0.740D-02 0.110D-01 0.833D-01 0.296D+00 0.618D+00 Coeff: -0.384D-03-0.740D-02 0.110D-01 0.833D-01 0.296D+00 0.618D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=1.91D-05 DE=-2.05D-08 OVMax= 3.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 1.05D+00 6.75D-01 7.12D-01 8.45D-01 CP: 7.28D-01 E= -1706.30568662052 Delta-E= -0.000000002794 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30568662052 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.959D-02-0.381D-02 0.207D-01 0.985D-01 0.349D+00 Coeff-Com: 0.545D+00 Coeff: 0.244D-03-0.959D-02-0.381D-02 0.207D-01 0.985D-01 0.349D+00 Coeff: 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=6.21D-06 DE=-2.79D-09 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.05D+00 6.75D-01 7.26D-01 8.20D-01 CP: 8.08D-01 7.49D-01 E= -1706.30568662481 Delta-E= -0.000000004296 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30568662481 IErMin= 8 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.438D-02-0.290D-02 0.382D-02 0.288D-01 0.127D+00 Coeff-Com: 0.302D+00 0.546D+00 Coeff: 0.159D-03-0.438D-02-0.290D-02 0.382D-02 0.288D-01 0.127D+00 Coeff: 0.302D+00 0.546D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.67D-06 DE=-4.30D-09 OVMax= 6.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.05D+00 6.76D-01 7.25D-01 8.30D-01 CP: 8.06D-01 8.10D-01 8.26D-01 E= -1706.30568662428 Delta-E= 0.000000000530 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30568662481 IErMin= 9 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 5.95D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-04-0.523D-03-0.768D-03-0.257D-02-0.525D-02-0.654D-02 Coeff-Com: 0.787D-01 0.359D+00 0.578D+00 Coeff: 0.441D-04-0.523D-03-0.768D-03-0.257D-02-0.525D-02-0.654D-02 Coeff: 0.787D-01 0.359D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=8.39D-07 DE= 5.30D-10 OVMax= 4.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.05D+00 6.76D-01 7.26D-01 8.34D-01 CP: 8.12D-01 8.39D-01 9.25D-01 8.93D-01 E= -1706.30568662727 Delta-E= -0.000000002981 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30568662727 IErMin=10 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 5.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-05 0.496D-03 0.205D-03-0.180D-02-0.748D-02-0.262D-01 Coeff-Com: -0.132D-01 0.739D-01 0.208D+00 0.766D+00 Coeff: -0.678D-05 0.496D-03 0.205D-03-0.180D-02-0.748D-02-0.262D-01 Coeff: -0.132D-01 0.739D-01 0.208D+00 0.766D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=3.33D-07 DE=-2.98D-09 OVMax= 2.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-09 CP: 1.00D+00 1.05D+00 6.76D-01 7.26D-01 8.35D-01 CP: 8.15D-01 8.61D-01 9.74D-01 9.77D-01 9.40D-01 E= -1706.30568662302 Delta-E= 0.000000004246 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30568662727 IErMin=11 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 9.55D-14 BMatP= 2.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.391D-03 0.243D-03-0.839D-03-0.414D-02-0.165D-01 Coeff-Com: -0.186D-01 0.357D-02 0.625D-01 0.463D+00 0.510D+00 Coeff: -0.100D-04 0.391D-03 0.243D-03-0.839D-03-0.414D-02-0.165D-01 Coeff: -0.186D-01 0.357D-02 0.625D-01 0.463D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=1.31D-07 DE= 4.25D-09 OVMax= 5.72D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 2.14D-09 CP: 1.00D+00 1.05D+00 6.76D-01 7.26D-01 8.35D-01 CP: 8.16D-01 8.65D-01 9.91D-01 9.78D-01 1.02D+00 CP: 8.57D-01 E= -1706.30568662655 Delta-E= -0.000000003532 Rises=F Damp=F DIIS: error= 7.38D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.30568662727 IErMin=12 ErrMin= 7.38D-09 ErrMax= 7.38D-09 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 9.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-05 0.106D-03 0.104D-03-0.708D-04-0.688D-03-0.369D-02 Coeff-Com: -0.629D-02-0.875D-02 0.344D-03 0.107D+00 0.290D+00 0.621D+00 Coeff: -0.367D-05 0.106D-03 0.104D-03-0.708D-04-0.688D-03-0.369D-02 Coeff: -0.629D-02-0.875D-02 0.344D-03 0.107D+00 0.290D+00 0.621D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.41D-09 MaxDP=3.44D-08 DE=-3.53D-09 OVMax= 2.24D-07 SCF Done: E(RB+HF-LYP) = -1706.30568663 A.U. after 12 cycles Convg = 0.1409D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864751258773D+02 PE=-1.014313347175D+04 EE= 4.433579849413D+03 Leave Link 502 at Thu Jul 17 16:19:22 2008, MaxMem= 1009254400 cpu: 1835.5 (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= 42538 LenC2= 6828 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 16:19:56 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 16:20:06 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 16:22:44 2008, MaxMem= 1009254400 cpu: 586.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.01784610D+00-2.64939728D-02 2.62410958D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000006556 0.000055742 0.000668553 2 7 -0.000015695 -0.000072107 0.001701640 3 6 -0.000969200 -0.000023865 -0.001213252 4 6 0.000977141 -0.000020019 -0.001203126 5 6 -0.000151047 0.000016066 0.000530862 6 6 0.000154149 0.000015458 0.000543287 7 6 -0.000008267 -0.000018439 -0.000559948 8 1 0.000110967 -0.000006390 -0.000002386 9 1 -0.000111709 -0.000008517 -0.000003813 10 1 0.000048691 -0.000001564 0.000007977 11 1 -0.000052086 -0.000002431 0.000004493 12 1 0.000000203 0.000000720 0.000121271 13 47 0.000006222 -0.000538680 -0.000552520 14 47 0.000276270 -0.000419040 0.000049769 15 47 -0.000246012 0.000347760 -0.000332070 16 47 0.000189146 0.000391586 -0.000298186 17 47 -0.000220913 -0.000381110 0.000048232 18 47 0.000003941 0.000402109 0.000338507 19 47 -0.000444798 0.000131537 0.000092775 20 47 -0.000002126 -0.000012965 -0.000049571 21 47 0.000448565 0.000144148 0.000107506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701640 RMS 0.000427262 Leave Link 716 at Thu Jul 17 16:22:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001136995 RMS 0.000158008 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 32 33 34 35 36 Trust test= 1.39D+00 RLast= 8.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00270 0.00664 0.01214 0.01242 Eigenvalues --- 0.01462 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02261 0.02349 Eigenvalues --- 0.02495 0.02622 0.02746 0.03104 0.03274 Eigenvalues --- 0.03447 0.05465 0.05626 0.05862 0.05939 Eigenvalues --- 0.06599 0.06852 0.07067 0.07095 0.07776 Eigenvalues --- 0.08282 0.08680 0.08813 0.09330 0.09985 Eigenvalues --- 0.10413 0.12739 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16337 0.22000 0.22086 0.24025 Eigenvalues --- 0.24999 0.35038 0.35069 0.35201 0.35234 Eigenvalues --- 0.36302 0.40792 0.42305 0.44570 0.45811 Eigenvalues --- 0.53628 0.625021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.74982275D-05. Quartic linear search produced a step of 0.57570. Iteration 1 RMS(Cart)= 0.00426078 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50262 -0.00007 0.00070 -0.00120 -0.00051 4.50212 R2 5.53588 0.00007 -0.00600 0.00237 -0.00361 5.53227 R3 5.50605 0.00020 -0.00842 0.00393 -0.00447 5.50158 R4 5.50958 0.00018 -0.00861 0.00371 -0.00489 5.50469 R5 5.52852 0.00010 -0.00533 0.00258 -0.00274 5.52578 R6 2.57271 -0.00114 -0.00071 -0.00120 -0.00191 2.57080 R7 2.57270 -0.00113 -0.00071 -0.00120 -0.00191 2.57079 R8 2.65454 0.00032 0.00035 0.00043 0.00078 2.65532 R9 2.05160 0.00010 0.00009 0.00009 0.00018 2.05178 R10 2.65457 0.00033 0.00036 0.00044 0.00079 2.65537 R11 2.05159 0.00010 0.00009 0.00009 0.00018 2.05177 R12 2.66084 -0.00025 -0.00011 -0.00018 -0.00029 2.66054 R13 2.05122 0.00005 0.00002 0.00003 0.00006 2.05127 R14 2.66086 -0.00026 -0.00012 -0.00019 -0.00031 2.66055 R15 2.05121 0.00005 0.00002 0.00003 0.00006 2.05127 R16 2.05295 0.00012 0.00013 0.00016 0.00029 2.05324 R17 5.63454 0.00014 0.00701 0.00511 0.01211 5.64665 R18 5.67613 0.00003 -0.00035 0.00519 0.00482 5.68095 R19 5.67767 0.00001 -0.00056 0.00525 0.00468 5.68235 R20 5.63032 0.00016 0.00718 0.00523 0.01241 5.64273 R21 5.26165 -0.00032 -0.00007 -0.00524 -0.00530 5.25636 R22 7.99122 -0.00009 0.00572 -0.00739 -0.00165 7.98957 R23 5.26518 -0.00002 0.00350 0.00165 0.00518 5.27036 R24 8.00281 -0.00008 0.00603 -0.00737 -0.00131 8.00150 R25 5.26806 -0.00031 0.00368 -0.00443 -0.00074 5.26732 R26 5.55274 -0.00036 -0.01347 -0.00593 -0.01947 5.53327 R27 5.39923 0.00002 0.00197 -0.00023 0.00175 5.40098 R28 5.30893 -0.00027 -0.00147 -0.00500 -0.00648 5.30244 R29 5.46297 -0.00002 0.01348 -0.00122 0.01225 5.47522 R30 5.42200 -0.00014 0.00500 -0.00284 0.00216 5.42417 R31 5.31763 -0.00017 -0.00267 -0.00467 -0.00734 5.31028 R32 5.26775 -0.00031 0.00339 -0.00443 -0.00104 5.26671 R33 5.42320 -0.00014 0.00515 -0.00269 0.00246 5.42566 R34 5.31661 -0.00016 -0.00303 -0.00441 -0.00744 5.30916 R35 5.31017 -0.00027 -0.00098 -0.00504 -0.00604 5.30413 R36 5.39882 0.00001 0.00187 -0.00026 0.00162 5.40043 A1 2.33578 0.00008 -0.00137 0.00168 0.00031 2.33609 A2 2.41372 0.00005 -0.00197 0.00073 -0.00124 2.41248 A3 2.42193 0.00005 -0.00181 0.00084 -0.00097 2.42096 A4 2.34455 0.00008 -0.00133 0.00177 0.00044 2.34499 A5 1.52450 -0.00014 0.00304 -0.00250 0.00053 1.52502 A6 1.52333 -0.00013 0.00312 -0.00249 0.00061 1.52394 A7 2.10657 -0.00025 -0.00052 -0.00058 -0.00110 2.10547 A8 2.10558 -0.00024 -0.00034 -0.00052 -0.00086 2.10473 A9 2.07102 0.00049 0.00087 0.00110 0.00197 2.07298 A10 2.13560 -0.00009 -0.00037 -0.00042 -0.00078 2.13482 A11 2.03038 0.00010 0.00046 0.00059 0.00105 2.03143 A12 2.11721 -0.00002 -0.00010 -0.00017 -0.00027 2.11694 A13 2.13556 -0.00008 -0.00037 -0.00041 -0.00078 2.13478 A14 2.03042 0.00010 0.00047 0.00059 0.00106 2.03147 A15 2.11721 -0.00002 -0.00010 -0.00018 -0.00028 2.11693 A16 2.07475 -0.00016 -0.00024 -0.00030 -0.00055 2.07421 A17 2.09127 0.00006 0.00004 0.00012 0.00017 2.09144 A18 2.11716 0.00010 0.00020 0.00018 0.00038 2.11754 A19 2.07477 -0.00016 -0.00024 -0.00030 -0.00055 2.07423 A20 2.09129 0.00006 0.00003 0.00011 0.00015 2.09144 A21 2.11712 0.00010 0.00021 0.00019 0.00040 2.11752 A22 2.07467 0.00001 0.00036 0.00033 0.00069 2.07536 A23 2.10427 0.00000 -0.00018 -0.00017 -0.00036 2.10391 A24 2.10425 0.00000 -0.00017 -0.00016 -0.00033 2.10392 A25 1.47993 -0.00012 -0.00053 -0.00306 -0.00360 1.47633 A26 2.00359 -0.00008 0.00118 -0.00259 -0.00143 2.00216 A27 1.72141 -0.00013 -0.00467 -0.00190 -0.00656 1.71485 A28 1.47794 -0.00011 -0.00038 -0.00299 -0.00337 1.47457 A29 1.70030 -0.00004 0.00072 -0.00102 -0.00032 1.69998 A30 2.00209 -0.00009 -0.00039 -0.00266 -0.00306 1.99903 A31 2.00276 -0.00009 -0.00050 -0.00270 -0.00321 1.99955 A32 1.69923 -0.00004 0.00065 -0.00108 -0.00045 1.69877 A33 2.00379 -0.00008 0.00117 -0.00259 -0.00143 2.00236 A34 1.71896 -0.00013 -0.00475 -0.00189 -0.00663 1.71232 A35 1.53930 0.00002 0.00224 -0.00048 0.00174 1.54105 A36 3.01723 -0.00011 0.00071 -0.00396 -0.00326 3.01397 A37 1.53785 0.00002 0.00241 -0.00050 0.00190 1.53974 A38 1.55166 -0.00007 -0.00220 -0.00120 -0.00340 1.54827 A39 2.29065 -0.00010 -0.00371 -0.00077 -0.00452 2.28613 A40 1.55178 -0.00007 -0.00230 -0.00117 -0.00346 1.54832 A41 1.64095 0.00013 -0.00213 0.00293 0.00077 1.64172 A42 2.07398 0.00009 0.00284 0.00147 0.00426 2.07825 A43 1.88078 0.00003 -0.00270 0.00145 -0.00125 1.87953 A44 1.56066 0.00004 0.00265 0.00048 0.00314 1.56380 A45 2.08589 0.00000 -0.00127 0.00074 -0.00056 2.08534 A46 2.58409 0.00007 0.00265 -0.00024 0.00240 2.58649 A47 2.18052 -0.00006 -0.00151 -0.00234 -0.00384 2.17668 A48 1.63855 0.00012 -0.00026 0.00262 0.00233 1.64088 A49 2.09552 0.00001 -0.00316 0.00035 -0.00283 2.09269 A50 1.88624 -0.00003 -0.00179 0.00098 -0.00081 1.88543 A51 1.58090 -0.00004 -0.00272 -0.00049 -0.00321 1.57770 A52 2.06607 0.00000 0.00070 -0.00050 0.00019 2.06626 A53 2.60045 -0.00004 -0.00202 -0.00127 -0.00332 2.59713 A54 2.14415 0.00004 0.00530 -0.00176 0.00355 2.14770 A55 1.63759 0.00013 -0.00018 0.00264 0.00243 1.64002 A56 2.09402 0.00001 -0.00314 0.00037 -0.00279 2.09123 A57 1.88666 -0.00002 -0.00132 0.00105 -0.00026 1.88640 A58 1.57773 -0.00002 -0.00242 -0.00040 -0.00281 1.57492 A59 2.59691 -0.00003 -0.00165 -0.00127 -0.00295 2.59396 A60 2.06469 0.00001 0.00079 -0.00050 0.00028 2.06497 A61 2.14287 0.00004 0.00497 -0.00188 0.00309 2.14596 A62 1.64318 0.00012 -0.00230 0.00287 0.00054 1.64372 A63 1.88341 0.00003 -0.00267 0.00150 -0.00117 1.88225 A64 2.07641 0.00008 0.00267 0.00142 0.00404 2.08045 A65 1.56389 0.00002 0.00248 0.00040 0.00288 1.56677 A66 2.58558 0.00005 0.00235 -0.00030 0.00205 2.58762 A67 2.08736 -0.00001 -0.00134 0.00072 -0.00063 2.08673 A68 2.17612 -0.00006 -0.00157 -0.00237 -0.00393 2.17219 D1 -2.35441 0.00000 0.00336 0.00036 0.00373 -2.35068 D2 0.78112 0.00000 0.00531 0.00045 0.00577 0.78689 D3 2.41581 0.00003 0.00280 0.00059 0.00339 2.41920 D4 -0.73185 0.00002 0.00474 0.00069 0.00543 -0.72641 D5 0.72305 -0.00002 -0.00142 0.00066 -0.00077 0.72229 D6 -2.42460 -0.00002 0.00053 0.00075 0.00127 -2.42333 D7 -0.80751 0.00000 -0.00195 0.00066 -0.00129 -0.80880 D8 2.32802 0.00000 0.00000 0.00075 0.00075 2.32877 D9 3.08438 0.00004 0.00185 0.00067 0.00250 3.08689 D10 2.13883 0.00001 0.00427 -0.00051 0.00379 2.14262 D11 -1.53300 0.00008 0.00138 -0.00038 0.00099 -1.53201 D12 -0.01491 0.00005 0.00508 0.00044 0.00552 -0.00939 D13 -0.96047 0.00002 0.00750 -0.00074 0.00680 -0.95367 D14 1.65089 0.00009 0.00461 -0.00061 0.00401 1.65490 D15 3.06908 0.00003 0.00142 0.00055 0.00198 3.07106 D16 -2.28575 0.00005 0.00184 0.00054 0.00237 -2.28338 D17 1.41405 -0.00001 -0.00062 0.00182 0.00121 1.41525 D18 -0.01403 0.00005 0.00487 0.00041 0.00530 -0.00873 D19 0.91434 0.00006 0.00529 0.00040 0.00569 0.92003 D20 -1.66906 0.00000 0.00283 0.00168 0.00453 -1.66453 D21 -3.08050 -0.00004 -0.00150 -0.00072 -0.00223 -3.08273 D22 2.27477 -0.00005 -0.00198 -0.00070 -0.00266 2.27211 D23 -1.42912 0.00001 0.00063 -0.00204 -0.00142 -1.43054 D24 0.01479 -0.00005 -0.00500 -0.00043 -0.00546 0.00933 D25 -0.91312 -0.00007 -0.00548 -0.00041 -0.00589 -0.91901 D26 1.66617 0.00000 -0.00287 -0.00175 -0.00465 1.66153 D27 -3.07305 -0.00003 -0.00169 -0.00050 -0.00217 -3.07522 D28 1.54597 -0.00007 -0.00093 0.00058 -0.00034 1.54562 D29 -2.12627 -0.00001 -0.00418 0.00066 -0.00354 -2.12982 D30 0.01415 -0.00005 -0.00494 -0.00041 -0.00536 0.00879 D31 -1.65002 -0.00009 -0.00419 0.00066 -0.00354 -1.65356 D32 0.96092 -0.00003 -0.00743 0.00074 -0.00673 0.95419 D33 3.13573 -0.00001 0.00202 0.00006 0.00208 3.13781 D34 -0.00554 -0.00001 0.00212 0.00012 0.00224 -0.00329 D35 0.00008 0.00000 0.00012 -0.00003 0.00009 0.00017 D36 -3.14118 0.00000 0.00021 0.00004 0.00025 -3.14093 D37 -3.13571 0.00001 -0.00200 -0.00009 -0.00210 -3.13781 D38 0.00554 0.00001 -0.00214 -0.00008 -0.00222 0.00332 D39 -0.00006 0.00000 -0.00010 -0.00001 -0.00011 -0.00017 D40 3.14119 0.00000 -0.00023 0.00000 -0.00023 3.14096 D41 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00006 D42 -3.14148 0.00000 -0.00001 0.00004 0.00003 -3.14144 D43 3.14119 0.00000 -0.00014 -0.00003 -0.00017 3.14102 D44 -0.00023 0.00000 -0.00011 -0.00002 -0.00013 -0.00036 D45 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D46 3.14142 0.00000 -0.00001 -0.00001 -0.00002 3.14140 D47 -3.14121 0.00000 0.00014 0.00002 0.00016 -3.14105 D48 0.00018 0.00000 0.00013 -0.00002 0.00011 0.00030 D49 0.00002 0.00000 -0.00006 -0.00002 -0.00008 -0.00006 D50 -3.14149 0.00000 -0.00002 0.00000 -0.00003 -3.14152 D51 3.14144 0.00000 -0.00009 -0.00002 -0.00011 3.14132 D52 -0.00008 0.00000 -0.00005 -0.00001 -0.00006 -0.00014 D53 0.00000 0.00000 0.00008 -0.00001 0.00006 0.00006 D54 3.14151 0.00000 0.00004 -0.00003 0.00001 3.14152 D55 -3.14140 0.00000 0.00009 0.00002 0.00011 -3.14129 D56 0.00012 0.00000 0.00005 0.00001 0.00006 0.00018 D57 0.01451 -0.00005 -0.00497 -0.00043 -0.00538 0.00913 D58 0.93311 -0.00009 -0.00448 -0.00204 -0.00650 0.92661 D59 -0.67272 -0.00003 -0.00500 -0.00018 -0.00515 -0.67787 D60 0.01382 -0.00005 -0.00484 -0.00041 -0.00524 0.00857 D61 0.70530 -0.00011 -0.00604 -0.00094 -0.00698 0.69832 D62 -0.90419 0.00000 -0.00387 0.00126 -0.00261 -0.90681 D63 -0.01458 0.00005 0.00498 0.00043 0.00540 -0.00918 D64 0.90394 0.00000 0.00400 -0.00124 0.00276 0.90670 D65 -0.70529 0.00011 0.00633 0.00096 0.00728 -0.69801 D66 -0.01377 0.00005 0.00484 0.00040 0.00523 -0.00854 D67 -0.93088 0.00008 0.00432 0.00200 0.00629 -0.92459 D68 0.67222 0.00003 0.00499 0.00014 0.00508 0.67730 D69 -0.00061 0.00000 0.00006 0.00004 0.00010 -0.00051 D70 -0.96867 0.00004 0.00310 0.00035 0.00347 -0.96521 D71 0.93075 0.00008 0.00457 0.00082 0.00535 0.93610 D72 -0.03731 0.00012 0.00761 0.00112 0.00872 -0.02860 D73 0.00064 0.00000 -0.00006 -0.00005 -0.00011 0.00053 D74 0.32277 0.00002 -0.00354 0.00383 0.00028 0.32305 D75 -0.31380 -0.00002 0.00354 -0.00384 -0.00029 -0.31409 D76 0.00833 0.00000 0.00006 0.00004 0.00010 0.00843 D77 0.00065 0.00000 -0.00006 -0.00005 -0.00011 0.00054 D78 -0.32623 0.00003 0.00552 -0.00349 0.00198 -0.32425 D79 0.32443 -0.00004 -0.00641 0.00317 -0.00318 0.32125 D80 -0.00245 -0.00001 -0.00082 -0.00027 -0.00109 -0.00354 D81 -0.00061 0.00000 0.00006 0.00004 0.00010 -0.00051 D82 -0.93381 -0.00007 -0.00438 -0.00069 -0.00503 -0.93884 D83 0.96543 -0.00003 -0.00288 -0.00026 -0.00315 0.96228 D84 0.03224 -0.00010 -0.00732 -0.00099 -0.00829 0.02395 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.022111 0.001800 NO RMS Displacement 0.004262 0.001200 NO Predicted change in Energy=-1.978593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 16:23:06 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011408 -0.080551 -0.266510 2 7 0 0.004295 -0.038521 2.115527 3 6 0 1.172739 -0.018843 2.811988 4 6 0 -1.168818 -0.029046 2.804303 5 6 0 1.209757 0.010690 4.216322 6 6 0 -1.215248 0.000128 4.208393 7 6 0 -0.005149 0.020326 4.927722 8 1 0 2.085365 -0.026674 2.223843 9 1 0 -2.077484 -0.044839 2.210228 10 1 0 2.165305 0.025777 4.731087 11 1 0 -2.174227 0.006913 4.716913 12 1 0 -0.008792 0.043098 6.014004 13 47 0 -0.003720 0.101459 -4.591508 14 47 0 -1.476630 1.375085 -2.325010 15 47 0 -1.429078 -1.410273 -2.418848 16 47 0 1.468113 -1.380505 -2.428326 17 47 0 1.451286 1.404840 -2.333107 18 47 0 0.024992 -2.679520 -4.543365 19 47 0 3.850834 0.045520 -2.855307 20 47 0 -0.032873 2.873307 -4.284471 21 47 0 -3.848387 -0.039110 -2.823089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.382418 0.000000 3 C 3.290843 1.360407 0.000000 4 C 3.290210 1.360403 2.341593 0.000000 5 C 4.641137 2.422582 1.405132 2.766406 0.000000 6 C 4.640684 2.422574 2.766368 1.405160 2.425042 7 C 5.195238 2.812826 2.421835 2.421874 1.407899 8 H 3.241304 2.083921 1.085754 3.305548 2.176708 9 H 3.240212 2.083941 3.305562 1.085748 3.851422 10 H 5.443027 3.393413 2.161045 3.851218 1.085486 11 H 5.442348 3.393409 3.851180 2.161068 3.420812 12 H 6.281763 3.899353 3.413614 3.413656 2.171997 13 Ag 4.328853 6.708501 7.497352 7.488158 8.891493 14 Ag 2.927551 4.889764 5.945666 5.326930 7.201894 15 Ag 2.911309 4.949426 6.005595 5.408958 7.280664 16 Ag 2.912958 4.958860 5.422386 6.013340 6.793639 17 Ag 2.924116 4.895653 5.345696 5.942555 6.700523 18 Ag 5.004630 7.163529 7.905552 7.901799 9.239752 19 Ag 4.632381 6.285867 6.268538 7.565293 7.548804 20 Ag 4.987108 7.031365 7.757433 7.743691 9.055506 21 Ag 4.629885 6.263632 7.547596 6.232795 8.668368 6 7 8 9 10 6 C 0.000000 7 C 1.407900 0.000000 8 H 3.851389 3.418102 0.000000 9 H 2.176726 3.418127 4.162910 0.000000 10 H 3.420819 2.179350 2.509066 4.935684 0.000000 11 H 1.085486 2.179339 4.935650 2.509085 4.339596 12 H 2.172007 1.086527 4.330783 4.330812 2.524455 13 Ag 8.883486 9.519576 7.129495 7.112349 9.571895 14 Ag 6.681629 7.523480 5.945149 4.790155 8.054366 15 Ag 6.779032 7.618811 5.985000 4.869618 8.130399 16 Ag 7.290584 7.631794 4.884315 5.989278 7.329454 17 Ag 7.202419 7.533772 4.818410 5.932595 7.232874 18 Ag 9.236448 9.848430 7.554987 7.548044 9.895202 19 Ag 8.692704 8.685896 5.377719 7.798254 7.771407 20 Ag 9.043334 9.643898 7.433369 7.407909 9.706734 21 Ag 7.508441 8.651536 7.789806 5.335767 9.655789 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.558595 10.605674 0.000000 14 Ag 7.207442 8.571341 2.988076 0.000000 15 Ag 7.313190 8.674243 3.006232 2.787343 0.000000 16 Ag 8.139165 8.687971 3.006970 4.034286 2.897359 17 Ag 8.049927 8.582565 2.986004 2.928079 4.028487 18 Ag 9.889704 10.902836 2.781545 4.859608 2.870345 19 Ag 9.676847 9.672714 4.227896 5.516415 5.494296 20 Ag 9.686409 10.680321 2.788954 2.858075 4.876371 21 Ag 7.723766 9.635531 4.234209 2.805932 2.810081 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.787023 0.000000 18 Ag 2.871137 4.858143 0.000000 19 Ag 2.809487 2.806826 4.991237 0.000000 20 Ag 4.877823 2.857787 5.559161 5.012192 0.000000 21 Ag 5.497304 5.514672 4.993413 7.699753 5.017565 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.092724 -0.030259 -0.111696 2 7 0 -4.474914 -0.047821 -0.083778 3 6 0 -5.159480 -1.223433 -0.080294 4 6 0 -5.175706 1.118061 -0.066310 5 6 0 -6.563511 -1.275044 -0.059506 6 6 0 -6.580344 1.149896 -0.045018 7 6 0 -7.287354 -0.067605 -0.041580 8 1 0 -4.561988 -2.129896 -0.094032 9 1 0 -4.590882 2.032840 -0.069197 10 1 0 -7.068545 -2.235885 -0.057335 11 1 0 -7.098686 2.103528 -0.031374 12 1 0 -8.373731 -0.075252 -0.025239 13 47 0 2.230755 0.026992 0.096205 14 47 0 -0.058112 1.463475 1.371432 15 47 0 0.052495 1.445767 -1.413659 16 47 0 0.091457 -1.451331 -1.413707 17 47 0 -0.020217 -1.464358 1.371047 18 47 0 2.199172 0.026631 -2.685160 19 47 0 0.534460 -3.844243 -0.009806 20 47 0 1.907231 0.024273 2.866330 21 47 0 0.423923 3.854715 -0.015245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760743 0.0698118 0.0566558 Leave Link 202 at Thu Jul 17 16:23:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.6172328545 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 Thu Jul 17 16:23:28 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= 42538 LenC2= 6829 LenP2D= 27729. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 16:23:54 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 16:24:05 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.6878912071 Leave Link 401 at Thu Jul 17 16:24:32 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30568228939 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30568228939 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 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= 0.061 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=1.67D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.92D-05 CP: 1.00D+00 E= -1706.30571326573 Delta-E= -0.000030976339 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30571326573 IErMin= 2 ErrMin= 6.74D-05 ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 8.81D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-01 0.954D+00 Coeff: 0.462D-01 0.954D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=6.33D-04 DE=-3.10D-05 OVMax= 5.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.02D+00 E= -1706.30571253694 Delta-E= 0.000000728793 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30571326573 IErMin= 2 ErrMin= 6.74D-05 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 8.81D-07 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: -0.269D-01 0.620D+00 0.407D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.122D-01 0.614D+00 0.398D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=5.08D-04 DE= 7.29D-07 OVMax= 4.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-06 CP: 1.00D+00 1.04D+00 6.88D-01 E= -1706.30571447815 Delta-E= -0.000001941215 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30571447815 IErMin= 4 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 8.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.273D+00 0.238D+00 0.505D+00 Coeff: -0.163D-01 0.273D+00 0.238D+00 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=9.55D-05 DE=-1.94D-06 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.05D+00 6.40D-01 7.61D-01 E= -1706.30571457918 Delta-E= -0.000000101030 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30571457918 IErMin= 5 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 9.43D-09 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.718D-01 0.857D-01 0.287D+00 0.562D+00 Coeff: -0.621D-02 0.718D-01 0.857D-01 0.287D+00 0.562D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=3.02D-05 DE=-1.01D-07 OVMax= 5.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 1.00D+00 1.05D+00 6.34D-01 7.40D-01 7.56D-01 E= -1706.30571458734 Delta-E= -0.000000008162 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30571458734 IErMin= 6 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 9.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.184D-02 0.157D-01 0.892D-01 0.330D+00 0.564D+00 Coeff: -0.121D-02 0.184D-02 0.157D-01 0.892D-01 0.330D+00 0.564D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=1.56D-05 DE=-8.16D-09 OVMax= 3.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.05D+00 6.44D-01 7.54D-01 8.76D-01 CP: 6.46D-01 E= -1706.30571459216 Delta-E= -0.000000004812 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30571459216 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.102D-01-0.322D-02 0.161D-01 0.120D+00 0.368D+00 Coeff-Com: 0.510D+00 Coeff: 0.181D-03-0.102D-01-0.322D-02 0.161D-01 0.120D+00 0.368D+00 Coeff: 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=5.27D-06 DE=-4.81D-09 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.05D+00 6.48D-01 7.63D-01 8.57D-01 CP: 7.39D-01 6.85D-01 E= -1706.30571459130 Delta-E= 0.000000000856 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30571459216 IErMin= 8 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.451D-02-0.265D-02 0.152D-02 0.262D-01 0.122D+00 Coeff-Com: 0.229D+00 0.628D+00 Coeff: 0.158D-03-0.451D-02-0.265D-02 0.152D-02 0.262D-01 0.122D+00 Coeff: 0.229D+00 0.628D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.13D-06 DE= 8.56D-10 OVMax= 5.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.05D+00 6.47D-01 7.65D-01 8.59D-01 CP: 7.52D-01 7.19D-01 9.15D-01 E= -1706.30571458903 Delta-E= 0.000000002267 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30571459216 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-04-0.917D-03-0.952D-03-0.155D-02-0.359D-02 0.772D-02 Coeff-Com: 0.481D-01 0.353D+00 0.598D+00 Coeff: 0.611D-04-0.917D-03-0.952D-03-0.155D-02-0.359D-02 0.772D-02 Coeff: 0.481D-01 0.353D+00 0.598D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=5.41D-07 DE= 2.27D-09 OVMax= 3.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.05D+00 6.47D-01 7.65D-01 8.63D-01 CP: 7.55D-01 7.42D-01 9.87D-01 8.57D-01 E= -1706.30571459178 Delta-E= -0.000000002745 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30571459216 IErMin=10 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-05 0.279D-03-0.430D-04-0.119D-02-0.712D-02-0.188D-01 Coeff-Com: -0.131D-01 0.101D+00 0.309D+00 0.630D+00 Coeff: 0.638D-05 0.279D-03-0.430D-04-0.119D-02-0.712D-02-0.188D-01 Coeff: -0.131D-01 0.101D+00 0.309D+00 0.630D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=2.36D-07 DE=-2.74D-09 OVMax= 1.35D-06 SCF Done: E(RB+HF-LYP) = -1706.30571459 A.U. after 10 cycles Convg = 0.8338D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864780709422D+02 PE=-1.014482380781D+04 EE= 4.434422789421D+03 Leave Link 502 at Thu Jul 17 16:31:19 2008, MaxMem= 1009254400 cpu: 1577.6 (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= 42538 LenC2= 6829 LenP2D= 27729. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 16:31:54 2008, MaxMem= 1009254400 cpu: 94.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 16:32:04 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 16:34:41 2008, MaxMem= 1009254400 cpu: 580.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.01356803D+00-2.75885874D-02 2.31687574D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009477 0.000151576 0.000857619 2 7 -0.000011553 -0.000139702 0.000498864 3 6 -0.000358296 0.000007810 -0.000355056 4 6 0.000361792 0.000006621 -0.000349112 5 6 -0.000059895 0.000011093 0.000131616 6 6 0.000059829 0.000012602 0.000135071 7 6 -0.000003522 -0.000008841 -0.000145204 8 1 0.000025319 -0.000016569 -0.000005001 9 1 -0.000026027 -0.000017029 -0.000006167 10 1 0.000013464 -0.000002326 0.000009491 11 1 -0.000015855 -0.000003354 0.000007765 12 1 -0.000000795 -0.000001815 0.000032883 13 47 0.000003553 -0.000194423 -0.000288338 14 47 0.000272897 -0.000291446 -0.000073151 15 47 0.000088598 0.000215360 -0.000446737 16 47 -0.000145229 0.000236028 -0.000413040 17 47 -0.000216962 -0.000263020 -0.000072047 18 47 0.000007710 0.000312648 0.000411007 19 47 -0.000087955 0.000096984 0.000019981 20 47 -0.000001026 -0.000202530 0.000014441 21 47 0.000084476 0.000090334 0.000035114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857619 RMS 0.000212791 Leave Link 716 at Thu Jul 17 16:34:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000400458 RMS 0.000082660 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 32 33 34 35 36 37 Trust test= 1.41D+00 RLast= 5.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00265 0.00647 0.01138 0.01239 Eigenvalues --- 0.01355 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02255 0.02333 Eigenvalues --- 0.02459 0.02632 0.02739 0.02955 0.03248 Eigenvalues --- 0.03283 0.05017 0.05622 0.05800 0.05935 Eigenvalues --- 0.06604 0.06848 0.06985 0.07075 0.07755 Eigenvalues --- 0.08229 0.08686 0.08753 0.09327 0.09605 Eigenvalues --- 0.10411 0.12745 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16367 0.22000 0.22098 0.24309 Eigenvalues --- 0.24999 0.35038 0.35069 0.35201 0.35236 Eigenvalues --- 0.36308 0.40793 0.42246 0.44570 0.45824 Eigenvalues --- 0.53630 0.603651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47841786D-05. Quartic linear search produced a step of 0.77277. Iteration 1 RMS(Cart)= 0.00357927 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50212 -0.00005 -0.00039 -0.00105 -0.00144 4.50067 R2 5.53227 0.00015 -0.00279 0.00243 -0.00036 5.53191 R3 5.50158 0.00026 -0.00346 0.00574 0.00228 5.50386 R4 5.50469 0.00024 -0.00378 0.00551 0.00174 5.50643 R5 5.52578 0.00017 -0.00212 0.00255 0.00044 5.52622 R6 2.57080 -0.00040 -0.00148 -0.00013 -0.00161 2.56919 R7 2.57079 -0.00040 -0.00148 -0.00014 -0.00161 2.56918 R8 2.65532 0.00009 0.00060 -0.00001 0.00059 2.65591 R9 2.05178 0.00002 0.00014 0.00000 0.00014 2.05191 R10 2.65537 0.00009 0.00061 -0.00001 0.00061 2.65598 R11 2.05177 0.00002 0.00014 0.00000 0.00013 2.05190 R12 2.66054 -0.00009 -0.00023 -0.00001 -0.00024 2.66030 R13 2.05127 0.00002 0.00004 0.00000 0.00005 2.05132 R14 2.66055 -0.00010 -0.00024 -0.00002 -0.00026 2.66029 R15 2.05127 0.00002 0.00004 0.00000 0.00005 2.05132 R16 2.05324 0.00003 0.00022 0.00000 0.00022 2.05346 R17 5.64665 0.00006 0.00935 0.00229 0.01165 5.65829 R18 5.68095 -0.00003 0.00373 0.00271 0.00642 5.68737 R19 5.68235 -0.00005 0.00362 0.00282 0.00643 5.68878 R20 5.64273 0.00008 0.00959 0.00241 0.01200 5.65473 R21 5.25636 -0.00020 -0.00409 -0.00215 -0.00622 5.25013 R22 7.98957 -0.00002 -0.00128 -0.00176 -0.00302 7.98654 R23 5.27036 -0.00015 0.00400 -0.00126 0.00276 5.27311 R24 8.00150 -0.00001 -0.00101 -0.00170 -0.00269 7.99880 R25 5.26732 -0.00028 -0.00057 -0.00427 -0.00484 5.26247 R26 5.53327 -0.00026 -0.01505 -0.00183 -0.01691 5.51636 R27 5.40098 -0.00004 0.00135 -0.00143 -0.00008 5.40090 R28 5.30244 -0.00009 -0.00501 -0.00177 -0.00679 5.29565 R29 5.47522 -0.00012 0.00947 -0.00421 0.00524 5.48045 R30 5.42417 -0.00020 0.00167 -0.00468 -0.00302 5.42115 R31 5.31028 -0.00001 -0.00568 -0.00103 -0.00671 5.30357 R32 5.26671 -0.00028 -0.00081 -0.00420 -0.00501 5.26170 R33 5.42566 -0.00020 0.00190 -0.00466 -0.00276 5.42291 R34 5.30916 0.00000 -0.00575 -0.00070 -0.00646 5.30270 R35 5.30413 -0.00010 -0.00467 -0.00202 -0.00670 5.29744 R36 5.40043 -0.00004 0.00125 -0.00138 -0.00013 5.40030 A1 2.33609 0.00009 0.00024 0.00184 0.00208 2.33816 A2 2.41248 0.00006 -0.00096 0.00084 -0.00012 2.41236 A3 2.42096 0.00007 -0.00075 0.00092 0.00017 2.42112 A4 2.34499 0.00009 0.00034 0.00193 0.00227 2.34725 A5 1.52502 -0.00016 0.00041 -0.00269 -0.00229 1.52273 A6 1.52394 -0.00015 0.00047 -0.00268 -0.00222 1.52172 A7 2.10547 -0.00007 -0.00085 -0.00002 -0.00087 2.10460 A8 2.10473 -0.00006 -0.00066 0.00000 -0.00066 2.10406 A9 2.07298 0.00013 0.00152 0.00002 0.00154 2.07452 A10 2.13482 0.00000 -0.00060 0.00002 -0.00059 2.13423 A11 2.03143 0.00001 0.00081 0.00001 0.00083 2.03225 A12 2.11694 -0.00001 -0.00021 -0.00003 -0.00024 2.11670 A13 2.13478 0.00000 -0.00060 0.00002 -0.00059 2.13419 A14 2.03147 0.00001 0.00082 0.00001 0.00083 2.03230 A15 2.11693 -0.00001 -0.00021 -0.00003 -0.00024 2.11669 A16 2.07421 -0.00005 -0.00042 0.00000 -0.00042 2.07379 A17 2.09144 0.00002 0.00013 0.00002 0.00015 2.09159 A18 2.11754 0.00002 0.00029 -0.00002 0.00027 2.11781 A19 2.07423 -0.00005 -0.00042 0.00000 -0.00042 2.07380 A20 2.09144 0.00002 0.00011 0.00002 0.00013 2.09157 A21 2.11752 0.00002 0.00031 -0.00002 0.00029 2.11781 A22 2.07536 -0.00003 0.00053 -0.00005 0.00048 2.07584 A23 2.10391 0.00001 -0.00028 0.00002 -0.00025 2.10365 A24 2.10392 0.00001 -0.00026 0.00003 -0.00023 2.10369 A25 1.47633 -0.00009 -0.00278 -0.00207 -0.00484 1.47149 A26 2.00216 -0.00008 -0.00111 -0.00244 -0.00356 1.99859 A27 1.71485 -0.00007 -0.00507 -0.00089 -0.00594 1.70891 A28 1.47457 -0.00008 -0.00260 -0.00201 -0.00460 1.46996 A29 1.69998 -0.00002 -0.00024 -0.00115 -0.00140 1.69858 A30 1.99903 -0.00006 -0.00236 -0.00181 -0.00417 1.99486 A31 1.99955 -0.00006 -0.00248 -0.00182 -0.00430 1.99525 A32 1.69877 -0.00002 -0.00035 -0.00122 -0.00158 1.69719 A33 2.00236 -0.00008 -0.00111 -0.00246 -0.00358 1.99877 A34 1.71232 -0.00007 -0.00512 -0.00086 -0.00597 1.70636 A35 1.54105 0.00000 0.00135 -0.00092 0.00042 1.54146 A36 3.01397 -0.00009 -0.00252 -0.00342 -0.00594 3.00803 A37 1.53974 0.00000 0.00147 -0.00094 0.00052 1.54026 A38 1.54827 -0.00004 -0.00263 -0.00055 -0.00318 1.54509 A39 2.28613 -0.00004 -0.00349 -0.00067 -0.00419 2.28195 A40 1.54832 -0.00004 -0.00268 -0.00050 -0.00318 1.54513 A41 1.64172 0.00012 0.00059 0.00272 0.00329 1.64501 A42 2.07825 0.00007 0.00330 0.00046 0.00374 2.08199 A43 1.87953 0.00004 -0.00097 0.00122 0.00026 1.87979 A44 1.56380 0.00002 0.00243 -0.00019 0.00224 1.56604 A45 2.08534 -0.00002 -0.00043 0.00031 -0.00013 2.08520 A46 2.58649 0.00005 0.00186 -0.00005 0.00181 2.58830 A47 2.17668 -0.00006 -0.00296 -0.00060 -0.00357 2.17311 A48 1.64088 0.00012 0.00180 0.00201 0.00380 1.64468 A49 2.09269 0.00003 -0.00219 0.00094 -0.00125 2.09143 A50 1.88543 0.00000 -0.00063 0.00019 -0.00043 1.88500 A51 1.57770 -0.00002 -0.00248 0.00020 -0.00228 1.57542 A52 2.06626 0.00002 0.00015 0.00025 0.00038 2.06664 A53 2.59713 -0.00001 -0.00257 0.00010 -0.00247 2.59466 A54 2.14770 0.00003 0.00274 -0.00066 0.00208 2.14977 A55 1.64002 0.00012 0.00188 0.00203 0.00389 1.64392 A56 2.09123 0.00003 -0.00216 0.00100 -0.00116 2.09007 A57 1.88640 0.00000 -0.00020 0.00019 0.00000 1.88640 A58 1.57492 -0.00001 -0.00217 0.00026 -0.00192 1.57299 A59 2.59396 0.00000 -0.00228 0.00001 -0.00228 2.59169 A60 2.06497 0.00003 0.00022 0.00024 0.00045 2.06541 A61 2.14596 0.00002 0.00239 -0.00077 0.00161 2.14757 A62 1.64372 0.00011 0.00042 0.00267 0.00307 1.64679 A63 1.88225 0.00004 -0.00090 0.00128 0.00039 1.88263 A64 2.08045 0.00006 0.00312 0.00041 0.00352 2.08397 A65 1.56677 0.00001 0.00222 -0.00027 0.00196 1.56873 A66 2.58762 0.00004 0.00158 -0.00006 0.00152 2.58914 A67 2.08673 -0.00003 -0.00048 0.00030 -0.00020 2.08653 A68 2.17219 -0.00006 -0.00304 -0.00063 -0.00366 2.16853 D1 -2.35068 -0.00001 0.00288 0.00042 0.00331 -2.34737 D2 0.78689 -0.00002 0.00446 -0.00032 0.00414 0.79103 D3 2.41920 0.00001 0.00262 0.00065 0.00328 2.42248 D4 -0.72641 0.00000 0.00420 -0.00009 0.00411 -0.72231 D5 0.72229 0.00000 -0.00059 0.00247 0.00188 0.72416 D6 -2.42333 -0.00001 0.00098 0.00173 0.00271 -2.42062 D7 -0.80880 0.00002 -0.00100 0.00244 0.00145 -0.80735 D8 2.32877 0.00000 0.00058 0.00170 0.00228 2.33105 D9 3.08689 0.00003 0.00193 0.00058 0.00251 3.08940 D10 2.14262 0.00001 0.00293 -0.00056 0.00237 2.14499 D11 -1.53201 0.00007 0.00077 0.00098 0.00175 -1.53026 D12 -0.00939 0.00002 0.00426 -0.00081 0.00345 -0.00594 D13 -0.95367 0.00001 0.00525 -0.00195 0.00331 -0.95035 D14 1.65490 0.00007 0.00310 -0.00041 0.00269 1.65758 D15 3.07106 0.00003 0.00153 0.00058 0.00213 3.07318 D16 -2.28338 0.00007 0.00183 0.00123 0.00305 -2.28032 D17 1.41525 -0.00002 0.00093 0.00074 0.00168 1.41694 D18 -0.00873 0.00002 0.00410 -0.00081 0.00330 -0.00543 D19 0.92003 0.00007 0.00440 -0.00016 0.00423 0.92425 D20 -1.66453 -0.00002 0.00350 -0.00065 0.00286 -1.66167 D21 -3.08273 -0.00003 -0.00172 -0.00075 -0.00249 -3.08522 D22 2.27211 -0.00008 -0.00206 -0.00137 -0.00341 2.26869 D23 -1.43054 0.00002 -0.00110 -0.00101 -0.00211 -1.43265 D24 0.00933 -0.00002 -0.00422 0.00081 -0.00342 0.00591 D25 -0.91901 -0.00007 -0.00455 0.00019 -0.00435 -0.92336 D26 1.66153 0.00003 -0.00359 0.00055 -0.00305 1.65848 D27 -3.07522 -0.00003 -0.00167 -0.00043 -0.00210 -3.07731 D28 1.54562 -0.00007 -0.00027 -0.00084 -0.00110 1.54452 D29 -2.12982 -0.00002 -0.00274 0.00069 -0.00206 -2.13187 D30 0.00879 -0.00002 -0.00414 0.00081 -0.00333 0.00546 D31 -1.65356 -0.00006 -0.00273 0.00040 -0.00233 -1.65589 D32 0.95419 -0.00001 -0.00520 0.00193 -0.00329 0.95090 D33 3.13781 -0.00002 0.00161 -0.00076 0.00085 3.13866 D34 -0.00329 -0.00002 0.00173 -0.00085 0.00088 -0.00241 D35 0.00017 0.00000 0.00007 -0.00003 0.00004 0.00020 D36 -3.14093 -0.00001 0.00019 -0.00012 0.00007 -3.14086 D37 -3.13781 0.00002 -0.00162 0.00080 -0.00082 -3.13863 D38 0.00332 0.00002 -0.00172 0.00081 -0.00091 0.00241 D39 -0.00017 0.00001 -0.00008 0.00007 -0.00001 -0.00018 D40 3.14096 0.00001 -0.00018 0.00008 -0.00009 3.14087 D41 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D42 -3.14144 0.00000 0.00003 -0.00003 -0.00001 -3.14145 D43 3.14102 0.00000 -0.00013 0.00008 -0.00005 3.14097 D44 -0.00036 0.00000 -0.00010 0.00006 -0.00004 -0.00041 D45 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00002 D46 3.14140 0.00000 -0.00001 -0.00001 -0.00002 3.14138 D47 -3.14105 0.00000 0.00012 -0.00007 0.00005 -3.14100 D48 0.00030 0.00000 0.00009 -0.00002 0.00007 0.00036 D49 -0.00006 0.00000 -0.00006 0.00003 -0.00003 -0.00009 D50 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D51 3.14132 0.00000 -0.00009 0.00005 -0.00004 3.14128 D52 -0.00014 0.00000 -0.00005 0.00003 -0.00002 -0.00016 D53 0.00006 0.00000 0.00005 0.00001 0.00006 0.00012 D54 3.14152 0.00000 0.00001 0.00002 0.00003 3.14156 D55 -3.14129 0.00000 0.00009 -0.00004 0.00004 -3.14124 D56 0.00018 0.00000 0.00005 -0.00003 0.00002 0.00019 D57 0.00913 -0.00002 -0.00416 0.00079 -0.00336 0.00578 D58 0.92661 -0.00006 -0.00502 -0.00074 -0.00574 0.92087 D59 -0.67787 -0.00002 -0.00398 0.00109 -0.00289 -0.68076 D60 0.00857 -0.00002 -0.00405 0.00079 -0.00325 0.00532 D61 0.69832 -0.00005 -0.00539 0.00039 -0.00501 0.69331 D62 -0.90681 0.00001 -0.00202 0.00179 -0.00025 -0.90705 D63 -0.00918 0.00002 0.00417 -0.00079 0.00338 -0.00580 D64 0.90670 -0.00001 0.00213 -0.00182 0.00034 0.90704 D65 -0.69801 0.00005 0.00563 -0.00043 0.00520 -0.69281 D66 -0.00854 0.00002 0.00404 -0.00079 0.00324 -0.00530 D67 -0.92459 0.00006 0.00486 0.00068 0.00552 -0.91907 D68 0.67730 0.00001 0.00393 -0.00114 0.00279 0.68009 D69 -0.00051 0.00000 0.00008 0.00004 0.00012 -0.00039 D70 -0.96521 0.00003 0.00268 0.00006 0.00275 -0.96246 D71 0.93610 0.00005 0.00414 -0.00016 0.00396 0.94006 D72 -0.02860 0.00008 0.00673 -0.00015 0.00659 -0.02201 D73 0.00053 0.00000 -0.00008 -0.00004 -0.00013 0.00040 D74 0.32305 0.00004 0.00022 0.00164 0.00187 0.32492 D75 -0.31409 -0.00004 -0.00022 -0.00162 -0.00185 -0.31594 D76 0.00843 0.00000 0.00008 0.00007 0.00015 0.00858 D77 0.00054 0.00000 -0.00009 -0.00004 -0.00013 0.00040 D78 -0.32425 -0.00001 0.00153 -0.00177 -0.00026 -0.32451 D79 0.32125 0.00000 -0.00246 0.00152 -0.00092 0.32033 D80 -0.00354 -0.00001 -0.00084 -0.00021 -0.00104 -0.00458 D81 -0.00051 0.00000 0.00008 0.00004 0.00012 -0.00039 D82 -0.93884 -0.00004 -0.00389 0.00031 -0.00357 -0.94241 D83 0.96228 -0.00003 -0.00243 0.00005 -0.00239 0.95989 D84 0.02395 -0.00007 -0.00640 0.00032 -0.00608 0.01787 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.018565 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-1.183289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 16:35:03 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011541 -0.078793 -0.263905 2 7 0 0.004190 -0.037647 2.117382 3 6 0 1.172426 -0.016283 2.812478 4 6 0 -1.168702 -0.031386 2.804887 5 6 0 1.209708 0.011807 4.217150 6 6 0 -1.215390 -0.003802 4.209322 7 6 0 -0.005244 0.018109 4.928257 8 1 0 2.085131 -0.021511 2.224297 9 1 0 -2.077456 -0.048365 2.210850 10 1 0 2.165283 0.028350 4.731872 11 1 0 -2.174402 0.000453 4.717861 12 1 0 -0.008871 0.039687 6.014679 13 47 0 -0.003702 0.095479 -4.600276 14 47 0 -1.470772 1.376869 -2.326246 15 47 0 -1.431583 -1.406137 -2.417578 16 47 0 1.468401 -1.378417 -2.427053 17 47 0 1.448218 1.404349 -2.334669 18 47 0 0.022911 -2.681895 -4.535740 19 47 0 3.845857 0.048887 -2.856627 20 47 0 -0.030545 2.868795 -4.293036 21 47 0 -3.843310 -0.029286 -2.823116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.381654 0.000000 3 C 3.288722 1.359556 0.000000 4 C 3.288267 1.359550 2.341189 0.000000 5 C 4.639360 2.421724 1.405447 2.766439 0.000000 6 C 4.639045 2.421721 2.766405 1.405482 2.425161 7 C 5.193093 2.811443 2.421695 2.421731 1.407772 8 H 3.239476 2.083749 1.085825 3.305240 2.176911 9 H 3.238711 2.083771 3.305256 1.085819 3.851533 10 H 5.441312 3.392674 2.161442 3.851272 1.085512 11 H 5.440828 3.392669 3.851237 2.161462 3.420971 12 H 6.279734 3.898086 3.413603 3.413652 2.171824 13 Ag 4.339898 6.718982 7.506310 7.497316 8.900919 14 Ag 2.927362 4.891032 5.944228 5.329442 7.201694 15 Ag 2.912517 4.949755 6.005501 5.406772 7.280563 16 Ag 2.913876 4.959180 5.421780 6.011821 6.793017 17 Ag 2.924348 4.897482 5.346717 5.943453 6.702416 18 Ag 5.002484 7.159360 7.900834 7.894931 9.234587 19 Ag 4.630388 6.285433 6.268193 7.563398 7.549105 20 Ag 4.992388 7.038613 7.762677 7.751578 9.062222 21 Ag 4.627298 6.261936 7.544382 6.231207 8.666027 6 7 8 9 10 6 C 0.000000 7 C 1.407764 0.000000 8 H 3.851504 3.417988 0.000000 9 H 2.176932 3.418008 4.162696 0.000000 10 H 3.420971 2.179417 2.509352 4.935815 0.000000 11 H 1.085511 2.179409 4.935785 2.509359 4.339798 12 H 2.171841 1.086642 4.330772 4.330809 2.524414 13 Ag 8.893090 9.528847 7.138046 7.121277 9.581127 14 Ag 6.684693 7.524746 5.941999 4.794225 8.053349 15 Ag 6.777100 7.617362 5.985939 4.866523 8.130795 16 Ag 7.289292 7.630366 4.884322 5.987678 7.329041 17 Ag 7.204270 7.535536 4.819014 5.933170 7.234885 18 Ag 9.229392 9.841648 7.551721 7.540789 9.890592 19 Ag 8.691757 8.685410 5.377815 7.795795 7.772392 20 Ag 9.052390 9.651906 7.436772 7.416212 9.712814 21 Ag 7.507449 8.649669 7.786068 5.334737 9.653204 11 12 13 14 15 11 H 0.000000 12 H 2.524441 0.000000 13 Ag 9.568105 10.615102 0.000000 14 Ag 7.211730 8.572994 2.994239 0.000000 15 Ag 7.310592 8.672801 3.009628 2.784780 0.000000 16 Ag 8.137634 8.686552 3.010374 4.029950 2.900132 17 Ag 8.051861 8.584696 2.992355 2.919131 4.024793 18 Ag 9.881917 10.895841 2.778251 4.856595 2.868749 19 Ag 9.675677 9.672594 4.226297 5.505577 5.491924 20 Ag 9.696379 10.688934 2.790412 2.858034 4.873940 21 Ag 7.723500 9.634017 4.232783 2.802337 2.806530 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.784372 0.000000 18 Ag 2.869679 4.855266 0.000000 19 Ag 2.806069 2.803282 4.989138 0.000000 20 Ag 4.875196 2.857717 5.556251 5.004163 0.000000 21 Ag 5.494661 5.504013 4.991702 7.689637 5.009662 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.096188 -0.031066 -0.108143 2 7 0 -4.477585 -0.049102 -0.078111 3 6 0 -5.160423 -1.224720 -0.071376 4 6 0 -5.177431 1.116395 -0.063670 5 6 0 -6.564738 -1.277010 -0.050246 6 6 0 -6.582392 1.148073 -0.042229 7 6 0 -7.288629 -0.069705 -0.035466 8 1 0 -4.562638 -2.131109 -0.082719 9 1 0 -4.592932 2.031454 -0.069019 10 1 0 -7.069433 -2.238049 -0.045416 11 1 0 -7.101022 2.101610 -0.031034 12 1 0 -8.375116 -0.077689 -0.018956 13 47 0 2.238935 0.027969 0.086630 14 47 0 -0.056290 1.458502 1.371537 15 47 0 0.048233 1.447482 -1.411259 16 47 0 0.088138 -1.452375 -1.411704 17 47 0 -0.017235 -1.460368 1.370662 18 47 0 2.187441 0.027833 -2.691144 19 47 0 0.536180 -3.839033 -0.005592 20 47 0 1.918693 0.024475 2.858603 21 47 0 0.422006 3.849756 -0.009126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762273 0.0697831 0.0566829 Leave Link 202 at Thu Jul 17 16:35:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3218.3829333402 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 Thu Jul 17 16:35:24 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= 42538 LenC2= 6829 LenP2D= 27729. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 16:35:50 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 16:36:01 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 16:36:12 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30570228732 DIIS: error= 3.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30570228732 IErMin= 1 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=1.77D-03 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 1.00D+00 E= -1706.30572950193 Delta-E= -0.000027214604 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30572950193 IErMin= 2 ErrMin= 6.52D-05 ErrMax= 6.52D-05 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-01 0.950D+00 Coeff: 0.496D-01 0.950D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=5.95D-04 DE=-2.72D-05 OVMax= 6.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.01D+00 E= -1706.30572850768 Delta-E= 0.000000994248 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30572950193 IErMin= 2 ErrMin= 6.52D-05 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 8.91D-07 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.348D-01 0.631D+00 0.404D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.160D-01 0.634D+00 0.382D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=4.46D-04 DE= 9.94D-07 OVMax= 3.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.04D+00 5.95D-01 E= -1706.30573072419 Delta-E= -0.000002216509 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30573072419 IErMin= 4 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 8.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.262D+00 0.196D+00 0.560D+00 Coeff: -0.183D-01 0.262D+00 0.196D+00 0.560D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=6.42D-05 DE=-2.22D-06 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.05D+00 5.53D-01 8.44D-01 E= -1706.30573076792 Delta-E= -0.000000043732 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30573076792 IErMin= 5 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.539D-01 0.543D-01 0.328D+00 0.570D+00 Coeff: -0.586D-02 0.539D-01 0.543D-01 0.328D+00 0.570D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=1.91D-05 DE=-4.37D-08 OVMax= 5.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.42D-07 CP: 1.00D+00 1.05D+00 5.66D-01 7.92D-01 8.76D-01 E= -1706.30573077543 Delta-E= -0.000000007512 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30573077543 IErMin= 6 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 8.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.312D-02 0.713D-02 0.124D+00 0.347D+00 0.526D+00 Coeff: -0.102D-02-0.312D-02 0.713D-02 0.124D+00 0.347D+00 0.526D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=1.42D-05 DE=-7.51D-09 OVMax= 3.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 1.05D+00 5.67D-01 8.37D-01 9.37D-01 CP: 6.70D-01 E= -1706.30573078110 Delta-E= -0.000000005670 Rises=F Damp=F DIIS: error= 9.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30573078110 IErMin= 7 ErrMin= 9.52D-07 ErrMax= 9.52D-07 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.114D-01-0.475D-02 0.290D-01 0.130D+00 0.351D+00 Coeff-Com: 0.505D+00 Coeff: 0.312D-03-0.114D-01-0.475D-02 0.290D-01 0.130D+00 0.351D+00 Coeff: 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=5.08D-06 DE=-5.67D-09 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.71D-08 CP: 1.00D+00 1.05D+00 5.72D-01 8.44D-01 9.35D-01 CP: 7.43D-01 6.87D-01 E= -1706.30573078242 Delta-E= -0.000000001314 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30573078242 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.488D-02-0.287D-02 0.304D-02 0.272D-01 0.116D+00 Coeff-Com: 0.226D+00 0.636D+00 Coeff: 0.219D-03-0.488D-02-0.287D-02 0.304D-02 0.272D-01 0.116D+00 Coeff: 0.226D+00 0.636D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=1.16D-06 DE=-1.31D-09 OVMax= 7.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.05D+00 5.72D-01 8.46D-01 9.41D-01 CP: 7.62D-01 7.47D-01 9.80D-01 E= -1706.30573077775 Delta-E= 0.000000004670 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30573078242 IErMin= 9 ErrMin= 9.10D-08 ErrMax= 9.10D-08 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.636D-03-0.713D-03-0.355D-02-0.926D-02-0.283D-02 Coeff-Com: 0.303D-01 0.373D+00 0.614D+00 Coeff: 0.694D-04-0.636D-03-0.713D-03-0.355D-02-0.926D-02-0.283D-02 Coeff: 0.303D-01 0.373D+00 0.614D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=7.07D-07 DE= 4.67D-09 OVMax= 4.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.05D+00 5.72D-01 8.46D-01 9.48D-01 CP: 7.73D-01 7.69D-01 1.09D+00 8.41D-01 E= -1706.30573078127 Delta-E= -0.000000003524 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30573078242 IErMin=10 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 3.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05 0.465D-03 0.133D-03-0.250D-02-0.963D-02-0.217D-01 Coeff-Com: -0.205D-01 0.905D-01 0.304D+00 0.660D+00 Coeff: 0.156D-05 0.465D-03 0.133D-03-0.250D-02-0.963D-02-0.217D-01 Coeff: -0.205D-01 0.905D-01 0.304D+00 0.660D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=2.87D-07 DE=-3.52D-09 OVMax= 1.96D-06 SCF Done: E(RB+HF-LYP) = -1706.30573078 A.U. after 10 cycles Convg = 0.9984D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864808678569D+02 PE=-1.014635747674D+04 EE= 4.435187944761D+03 Leave Link 502 at Thu Jul 17 16:42:59 2008, MaxMem= 1009254400 cpu: 1577.1 (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= 42538 LenC2= 6829 LenP2D= 27729. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 16:43:33 2008, MaxMem= 1009254400 cpu: 95.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 16:43:44 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 16:46:22 2008, MaxMem= 1009254400 cpu: 588.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.01341075D+00-2.83169633D-02 2.00430111D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000010143 0.000184669 0.000754528 2 7 -0.000006974 -0.000185467 -0.000481642 3 6 0.000187453 0.000026387 0.000334859 4 6 -0.000188128 0.000026465 0.000336510 5 6 0.000019407 0.000007210 -0.000169739 6 6 -0.000022232 0.000005692 -0.000173324 7 6 0.000000425 -0.000000793 0.000171752 8 1 -0.000038816 -0.000019238 -0.000004908 9 1 0.000038290 -0.000020178 -0.000005593 10 1 -0.000013951 -0.000002365 0.000005589 11 1 0.000012387 -0.000003469 0.000005367 12 1 -0.000001684 -0.000003277 -0.000035333 13 47 0.000003020 0.000117595 -0.000041503 14 47 0.000283893 -0.000078476 -0.000101960 15 47 0.000298553 0.000053545 -0.000404949 16 47 -0.000347802 0.000062435 -0.000376604 17 47 -0.000234450 -0.000059849 -0.000096967 18 47 0.000012833 0.000066995 0.000336397 19 47 0.000263096 0.000057307 -0.000046417 20 47 -0.000001320 -0.000274943 0.000024185 21 47 -0.000274143 0.000039755 -0.000030248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754528 RMS 0.000191555 Leave Link 716 at Thu Jul 17 16:46:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239864 RMS 0.000065572 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 32 33 34 35 36 37 38 Trust test= 1.37D+00 RLast= 4.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00277 0.00588 0.01043 0.01264 Eigenvalues --- 0.01309 0.01999 0.02000 0.02003 0.02006 Eigenvalues --- 0.02065 0.02133 0.02160 0.02226 0.02261 Eigenvalues --- 0.02395 0.02634 0.02676 0.02737 0.03179 Eigenvalues --- 0.03274 0.04982 0.05623 0.05788 0.05932 Eigenvalues --- 0.06636 0.06837 0.06845 0.07077 0.07688 Eigenvalues --- 0.08043 0.08666 0.08692 0.09324 0.09487 Eigenvalues --- 0.10411 0.12754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16399 0.22000 0.22111 0.24993 Eigenvalues --- 0.25044 0.35038 0.35072 0.35201 0.35239 Eigenvalues --- 0.36310 0.40793 0.42410 0.44570 0.46101 Eigenvalues --- 0.53632 0.656481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.52200540D-06. Quartic linear search produced a step of 0.37357. Iteration 1 RMS(Cart)= 0.00182736 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50067 -0.00002 -0.00054 -0.00077 -0.00131 4.49937 R2 5.53191 0.00016 -0.00013 0.00200 0.00187 5.53378 R3 5.50386 0.00023 0.00085 0.00498 0.00584 5.50970 R4 5.50643 0.00022 0.00065 0.00478 0.00542 5.51185 R5 5.52622 0.00018 0.00016 0.00208 0.00224 5.52846 R6 2.56919 0.00024 -0.00060 0.00012 -0.00048 2.56871 R7 2.56918 0.00024 -0.00060 0.00012 -0.00048 2.56869 R8 2.65591 -0.00010 0.00022 -0.00007 0.00015 2.65606 R9 2.05191 -0.00003 0.00005 -0.00002 0.00003 2.05194 R10 2.65598 -0.00010 0.00023 -0.00007 0.00016 2.65613 R11 2.05190 -0.00003 0.00005 -0.00002 0.00003 2.05193 R12 2.66030 0.00005 -0.00009 0.00002 -0.00007 2.66023 R13 2.05132 -0.00001 0.00002 0.00000 0.00001 2.05133 R14 2.66029 0.00005 -0.00010 0.00002 -0.00008 2.66021 R15 2.05132 -0.00001 0.00002 0.00000 0.00001 2.05133 R16 2.05346 -0.00004 0.00008 -0.00003 0.00005 2.05351 R17 5.65829 -0.00001 0.00435 0.00006 0.00442 5.66271 R18 5.68737 -0.00007 0.00240 0.00027 0.00267 5.69004 R19 5.68878 -0.00008 0.00240 0.00037 0.00277 5.69155 R20 5.65473 0.00001 0.00448 0.00017 0.00466 5.65939 R21 5.25013 0.00000 -0.00232 0.00086 -0.00146 5.24867 R22 7.98654 0.00005 -0.00113 0.00127 0.00014 7.98668 R23 5.27311 -0.00020 0.00103 -0.00173 -0.00070 5.27242 R24 7.99880 0.00006 -0.00101 0.00135 0.00035 7.99915 R25 5.26247 -0.00017 -0.00181 -0.00308 -0.00490 5.25758 R26 5.51636 -0.00015 -0.00632 0.00061 -0.00572 5.51064 R27 5.40090 -0.00006 -0.00003 -0.00126 -0.00129 5.39961 R28 5.29565 0.00010 -0.00254 0.00033 -0.00221 5.29344 R29 5.48045 -0.00015 0.00196 -0.00449 -0.00254 5.47791 R30 5.42115 -0.00016 -0.00113 -0.00377 -0.00490 5.41625 R31 5.30357 0.00014 -0.00251 0.00129 -0.00122 5.30236 R32 5.26170 -0.00016 -0.00187 -0.00300 -0.00487 5.25683 R33 5.42291 -0.00017 -0.00103 -0.00382 -0.00485 5.41806 R34 5.30270 0.00015 -0.00241 0.00157 -0.00085 5.30185 R35 5.29744 0.00008 -0.00250 0.00004 -0.00246 5.29498 R36 5.40030 -0.00006 -0.00005 -0.00119 -0.00124 5.39906 A1 2.33816 0.00007 0.00078 0.00162 0.00239 2.34055 A2 2.41236 0.00005 -0.00004 0.00050 0.00045 2.41281 A3 2.42112 0.00005 0.00006 0.00055 0.00061 2.42173 A4 2.34725 0.00007 0.00085 0.00168 0.00252 2.34977 A5 1.52273 -0.00013 -0.00086 -0.00207 -0.00293 1.51981 A6 1.52172 -0.00012 -0.00083 -0.00207 -0.00290 1.51883 A7 2.10460 0.00007 -0.00033 0.00009 -0.00024 2.10436 A8 2.10406 0.00008 -0.00025 0.00010 -0.00015 2.10391 A9 2.07452 -0.00016 0.00057 -0.00019 0.00039 2.07491 A10 2.13423 0.00005 -0.00022 0.00008 -0.00014 2.13409 A11 2.03225 -0.00005 0.00031 -0.00010 0.00021 2.03246 A12 2.11670 0.00000 -0.00009 0.00002 -0.00007 2.11663 A13 2.13419 0.00005 -0.00022 0.00008 -0.00014 2.13405 A14 2.03230 -0.00005 0.00031 -0.00010 0.00021 2.03251 A15 2.11669 0.00000 -0.00009 0.00002 -0.00007 2.11662 A16 2.07379 0.00005 -0.00016 0.00006 -0.00010 2.07369 A17 2.09159 -0.00001 0.00006 -0.00001 0.00004 2.09163 A18 2.11781 -0.00003 0.00010 -0.00005 0.00005 2.11786 A19 2.07380 0.00005 -0.00016 0.00006 -0.00010 2.07370 A20 2.09157 -0.00001 0.00005 -0.00001 0.00004 2.09161 A21 2.11781 -0.00004 0.00011 -0.00005 0.00006 2.11787 A22 2.07584 -0.00003 0.00018 -0.00010 0.00009 2.07593 A23 2.10365 0.00002 -0.00009 0.00005 -0.00005 2.10361 A24 2.10369 0.00002 -0.00009 0.00005 -0.00004 2.10365 A25 1.47149 -0.00004 -0.00181 -0.00093 -0.00273 1.46876 A26 1.99859 -0.00005 -0.00133 -0.00156 -0.00289 1.99570 A27 1.70891 -0.00002 -0.00222 -0.00007 -0.00229 1.70662 A28 1.46996 -0.00004 -0.00172 -0.00088 -0.00259 1.46737 A29 1.69858 0.00001 -0.00052 -0.00073 -0.00126 1.69732 A30 1.99486 -0.00002 -0.00156 -0.00080 -0.00235 1.99250 A31 1.99525 -0.00002 -0.00161 -0.00080 -0.00240 1.99285 A32 1.69719 0.00000 -0.00059 -0.00079 -0.00139 1.69580 A33 1.99877 -0.00005 -0.00134 -0.00158 -0.00292 1.99585 A34 1.70636 -0.00001 -0.00223 -0.00004 -0.00227 1.70409 A35 1.54146 -0.00001 0.00016 -0.00078 -0.00063 1.54084 A36 3.00803 -0.00005 -0.00222 -0.00200 -0.00421 3.00382 A37 1.54026 -0.00001 0.00019 -0.00078 -0.00059 1.53967 A38 1.54509 -0.00001 -0.00119 -0.00008 -0.00127 1.54382 A39 2.28195 0.00002 -0.00156 -0.00025 -0.00182 2.28013 A40 1.54513 -0.00001 -0.00119 -0.00005 -0.00124 1.54389 A41 1.64501 0.00008 0.00123 0.00179 0.00301 1.64802 A42 2.08199 0.00005 0.00140 -0.00008 0.00132 2.08331 A43 1.87979 0.00004 0.00010 0.00082 0.00091 1.88070 A44 1.56604 0.00001 0.00084 -0.00045 0.00039 1.56643 A45 2.08520 -0.00003 -0.00005 0.00007 0.00001 2.08522 A46 2.58830 0.00004 0.00067 0.00012 0.00079 2.58909 A47 2.17311 -0.00006 -0.00133 0.00032 -0.00101 2.17210 A48 1.64468 0.00008 0.00142 0.00118 0.00260 1.64728 A49 2.09143 0.00003 -0.00047 0.00101 0.00054 2.09197 A50 1.88500 0.00001 -0.00016 -0.00019 -0.00035 1.88465 A51 1.57542 -0.00001 -0.00085 0.00047 -0.00038 1.57504 A52 2.06664 0.00004 0.00014 0.00076 0.00089 2.06754 A53 2.59466 0.00001 -0.00092 0.00070 -0.00023 2.59443 A54 2.14977 0.00002 0.00078 0.00011 0.00089 2.15066 A55 1.64392 0.00009 0.00146 0.00120 0.00265 1.64657 A56 2.09007 0.00004 -0.00043 0.00109 0.00065 2.09071 A57 1.88640 0.00001 0.00000 -0.00022 -0.00022 1.88618 A58 1.57299 0.00000 -0.00072 0.00051 -0.00021 1.57278 A59 2.59169 0.00002 -0.00085 0.00060 -0.00025 2.59144 A60 2.06541 0.00005 0.00017 0.00076 0.00092 2.06633 A61 2.14757 0.00001 0.00060 0.00002 0.00062 2.14818 A62 1.64679 0.00008 0.00115 0.00175 0.00290 1.64969 A63 1.88263 0.00004 0.00014 0.00086 0.00100 1.88364 A64 2.08397 0.00004 0.00131 -0.00013 0.00119 2.08515 A65 1.56873 -0.00001 0.00073 -0.00052 0.00021 1.56894 A66 2.58914 0.00003 0.00057 0.00011 0.00068 2.58982 A67 2.08653 -0.00004 -0.00007 0.00005 -0.00003 2.08650 A68 2.16853 -0.00006 -0.00137 0.00031 -0.00106 2.16747 D1 -2.34737 0.00000 0.00124 -0.00036 0.00087 -2.34650 D2 0.79103 -0.00002 0.00155 -0.00169 -0.00015 0.79088 D3 2.42248 0.00000 0.00122 -0.00022 0.00100 2.42348 D4 -0.72231 -0.00002 0.00153 -0.00155 -0.00002 -0.72232 D5 0.72416 0.00002 0.00070 0.00231 0.00301 0.72717 D6 -2.42062 0.00000 0.00101 0.00098 0.00199 -2.41863 D7 -0.80735 0.00002 0.00054 0.00225 0.00279 -0.80457 D8 2.33105 0.00000 0.00085 0.00092 0.00177 2.33282 D9 3.08940 0.00002 0.00094 0.00068 0.00162 3.09101 D10 2.14499 0.00002 0.00089 -0.00019 0.00069 2.14568 D11 -1.53026 0.00005 0.00065 0.00165 0.00230 -1.52796 D12 -0.00594 0.00000 0.00129 -0.00111 0.00018 -0.00576 D13 -0.95035 0.00001 0.00124 -0.00198 -0.00074 -0.95109 D14 1.65758 0.00004 0.00100 -0.00013 0.00087 1.65845 D15 3.07318 0.00002 0.00079 0.00077 0.00156 3.07474 D16 -2.28032 0.00009 0.00114 0.00179 0.00292 -2.27740 D17 1.41694 -0.00001 0.00063 0.00033 0.00096 1.41790 D18 -0.00543 0.00000 0.00123 -0.00109 0.00015 -0.00528 D19 0.92425 0.00007 0.00158 -0.00007 0.00150 0.92576 D20 -1.66167 -0.00003 0.00107 -0.00153 -0.00046 -1.66213 D21 -3.08522 -0.00002 -0.00093 -0.00089 -0.00182 -3.08704 D22 2.26869 -0.00010 -0.00128 -0.00189 -0.00316 2.26553 D23 -1.43265 0.00001 -0.00079 -0.00054 -0.00133 -1.43398 D24 0.00591 0.00000 -0.00128 0.00110 -0.00018 0.00573 D25 -0.92336 -0.00008 -0.00162 0.00010 -0.00152 -0.92488 D26 1.65848 0.00003 -0.00114 0.00145 0.00031 1.65879 D27 -3.07731 -0.00002 -0.00078 -0.00057 -0.00136 -3.07867 D28 1.54452 -0.00005 -0.00041 -0.00156 -0.00197 1.54255 D29 -2.13187 -0.00003 -0.00077 0.00027 -0.00050 -2.13237 D30 0.00546 0.00000 -0.00124 0.00110 -0.00015 0.00531 D31 -1.65589 -0.00003 -0.00087 0.00011 -0.00076 -1.65665 D32 0.95090 -0.00001 -0.00123 0.00194 0.00071 0.95161 D33 3.13866 -0.00002 0.00032 -0.00131 -0.00100 3.13766 D34 -0.00241 -0.00002 0.00033 -0.00135 -0.00102 -0.00343 D35 0.00020 -0.00001 0.00001 -0.00001 0.00001 0.00021 D36 -3.14086 -0.00001 0.00003 -0.00005 -0.00002 -3.14089 D37 -3.13863 0.00002 -0.00031 0.00130 0.00099 -3.13764 D38 0.00241 0.00002 -0.00034 0.00137 0.00103 0.00344 D39 -0.00018 0.00001 0.00000 -0.00001 -0.00001 -0.00019 D40 3.14087 0.00001 -0.00004 0.00006 0.00003 3.14089 D41 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D42 -3.14145 0.00000 0.00000 0.00000 -0.00001 -3.14145 D43 3.14097 0.00000 -0.00002 0.00004 0.00003 3.14100 D44 -0.00041 0.00000 -0.00002 0.00004 0.00002 -0.00038 D45 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00003 D46 3.14138 0.00000 -0.00001 0.00002 0.00001 3.14139 D47 -3.14100 0.00000 0.00002 -0.00005 -0.00003 -3.14103 D48 0.00036 0.00000 0.00002 -0.00005 -0.00003 0.00034 D49 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00009 D50 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D51 3.14128 0.00000 -0.00002 0.00002 0.00001 3.14129 D52 -0.00016 0.00000 -0.00001 0.00003 0.00002 -0.00013 D53 0.00012 0.00000 0.00002 -0.00003 -0.00001 0.00011 D54 3.14156 0.00000 0.00001 -0.00004 -0.00002 3.14153 D55 -3.14124 0.00000 0.00002 -0.00002 -0.00001 -3.14125 D56 0.00019 0.00000 0.00001 -0.00003 -0.00002 0.00017 D57 0.00578 0.00000 -0.00125 0.00108 -0.00017 0.00560 D58 0.92087 -0.00004 -0.00214 0.00011 -0.00203 0.91884 D59 -0.68076 -0.00001 -0.00108 0.00124 0.00016 -0.68061 D60 0.00532 0.00000 -0.00121 0.00107 -0.00014 0.00518 D61 0.69331 -0.00001 -0.00187 0.00086 -0.00102 0.69230 D62 -0.90705 0.00001 -0.00009 0.00139 0.00129 -0.90576 D63 -0.00580 0.00000 0.00126 -0.00108 0.00018 -0.00562 D64 0.90704 -0.00001 0.00013 -0.00144 -0.00131 0.90573 D65 -0.69281 0.00001 0.00194 -0.00091 0.00103 -0.69178 D66 -0.00530 0.00000 0.00121 -0.00107 0.00014 -0.00516 D67 -0.91907 0.00003 0.00206 -0.00016 0.00189 -0.91718 D68 0.68009 0.00001 0.00104 -0.00129 -0.00024 0.67984 D69 -0.00039 0.00000 0.00005 0.00003 0.00008 -0.00031 D70 -0.96246 0.00002 0.00103 -0.00007 0.00096 -0.96150 D71 0.94006 0.00003 0.00148 -0.00054 0.00094 0.94100 D72 -0.02201 0.00005 0.00246 -0.00064 0.00182 -0.02019 D73 0.00040 0.00000 -0.00005 -0.00003 -0.00008 0.00032 D74 0.32492 0.00005 0.00070 0.00023 0.00093 0.32586 D75 -0.31594 -0.00005 -0.00069 -0.00021 -0.00091 -0.31685 D76 0.00858 0.00000 0.00005 0.00006 0.00011 0.00869 D77 0.00040 0.00000 -0.00005 -0.00003 -0.00008 0.00032 D78 -0.32451 -0.00004 -0.00010 -0.00053 -0.00063 -0.32514 D79 0.32033 0.00003 -0.00034 0.00034 0.00000 0.32033 D80 -0.00458 -0.00001 -0.00039 -0.00015 -0.00054 -0.00513 D81 -0.00039 0.00000 0.00005 0.00003 0.00008 -0.00031 D82 -0.94241 -0.00002 -0.00133 0.00068 -0.00065 -0.94306 D83 0.95989 -0.00002 -0.00089 0.00017 -0.00072 0.95917 D84 0.01787 -0.00004 -0.00227 0.00082 -0.00145 0.01642 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011589 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-5.705058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 16:46:44 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011652 -0.077011 -0.261410 2 7 0 0.004175 -0.037958 2.119221 3 6 0 1.172305 -0.015443 2.813960 4 6 0 -1.168634 -0.032877 2.806370 5 6 0 1.209642 0.012670 4.218710 6 6 0 -1.215430 -0.005362 4.210886 7 6 0 -0.005312 0.017750 4.929746 8 1 0 2.085037 -0.019778 2.225783 9 1 0 -2.077394 -0.050783 2.212342 10 1 0 2.165213 0.030156 4.733423 11 1 0 -2.174461 -0.002078 4.719413 12 1 0 -0.008955 0.039330 6.016197 13 47 0 -0.003740 0.094442 -4.606408 14 47 0 -1.468544 1.376473 -2.328204 15 47 0 -1.431490 -1.403971 -2.419481 16 47 0 1.467160 -1.377337 -2.428911 17 47 0 1.447430 1.402861 -2.336807 18 47 0 0.021892 -2.681963 -4.533546 19 47 0 3.844400 0.049159 -2.859417 20 47 0 -0.029436 2.867030 -4.295858 21 47 0 -3.841823 -0.026049 -2.825218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.380962 0.000000 3 C 3.287674 1.359300 0.000000 4 C 3.287293 1.359294 2.341016 0.000000 5 C 4.638393 2.421480 1.405527 2.766400 0.000000 6 C 4.638134 2.421479 2.766367 1.405564 2.425152 7 C 5.192048 2.811093 2.421660 2.421695 1.407732 8 H 3.238568 2.083668 1.085840 3.305091 2.176953 9 H 3.237939 2.083690 3.305108 1.085834 3.851512 10 H 5.440374 3.392459 2.161547 3.851239 1.085520 11 H 5.439972 3.392454 3.851205 2.161566 3.420976 12 H 6.278718 3.897764 3.413605 3.413657 2.171785 13 Ag 4.348407 6.726937 7.513788 7.504830 8.908518 14 Ag 2.928351 4.893782 5.945869 5.332923 7.203799 15 Ag 2.915605 4.952468 6.008049 5.409114 7.283407 16 Ag 2.916746 4.961831 5.424886 6.013580 6.796270 17 Ag 2.925535 4.900523 5.349549 5.946209 6.705518 18 Ag 5.003701 7.158937 7.900608 7.893629 9.234380 19 Ag 4.632011 6.288224 6.271481 7.565606 7.552693 20 Ag 4.994581 7.042252 7.765458 7.755571 9.065348 21 Ag 4.628713 6.264130 7.545987 6.233841 8.668086 6 7 8 9 10 6 C 0.000000 7 C 1.407722 0.000000 8 H 3.851483 3.417950 0.000000 9 H 2.176975 3.417968 4.162568 0.000000 10 H 3.420973 2.179421 2.509419 4.935800 0.000000 11 H 1.085519 2.179413 4.935770 2.509422 4.339817 12 H 2.171803 1.086671 4.330766 4.330805 2.524401 13 Ag 8.900720 9.536463 7.145269 7.128568 9.588584 14 Ag 6.688290 7.527617 5.942748 4.798366 8.055020 15 Ag 6.779716 7.620132 5.988358 4.868479 8.133697 16 Ag 7.291468 7.633104 4.887833 5.988725 7.332622 17 Ag 7.207371 7.538686 4.821584 5.935673 7.237934 18 Ag 9.228231 9.840888 7.551975 7.539039 9.890709 19 Ag 8.694484 8.688633 5.381392 7.797460 7.776327 20 Ag 9.056594 9.655607 7.438848 7.420541 9.715568 21 Ag 7.510334 8.652179 7.787189 5.337680 9.655087 11 12 13 14 15 11 H 0.000000 12 H 2.524436 0.000000 13 Ag 9.575609 10.622749 0.000000 14 Ag 7.215790 8.575976 2.996576 0.000000 15 Ag 7.313078 8.675677 3.011040 2.782189 0.000000 16 Ag 8.139488 8.689401 3.011840 4.026409 2.898787 17 Ag 8.054948 8.587953 2.994820 2.916106 4.021607 18 Ag 9.880435 10.895111 2.777479 4.853435 2.866156 19 Ag 9.678222 9.676000 4.226371 5.501939 5.490005 20 Ag 9.700929 10.692744 2.790044 2.857351 4.871139 21 Ag 7.726715 9.636688 4.232970 2.801168 2.805887 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.781794 0.000000 18 Ag 2.867113 4.852175 0.000000 19 Ag 2.805620 2.801981 4.987314 0.000000 20 Ag 4.872365 2.857062 5.554318 5.001036 0.000000 21 Ag 5.492571 5.500593 4.990046 7.686667 5.006693 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.100155 -0.031480 -0.105973 2 7 0 -4.480874 -0.049654 -0.077207 3 6 0 -5.163212 -1.225256 -0.068793 4 6 0 -5.180501 1.115691 -0.063996 5 6 0 -6.567591 -1.277773 -0.047147 6 6 0 -6.585540 1.147307 -0.042150 7 6 0 -7.291552 -0.070541 -0.033640 8 1 0 -4.565327 -2.131608 -0.079223 9 1 0 -4.596122 2.030837 -0.070701 10 1 0 -7.072160 -2.238879 -0.040961 11 1 0 -7.104270 2.100810 -0.031984 12 1 0 -8.378062 -0.078640 -0.016754 13 47 0 2.243665 0.028413 0.084520 14 47 0 -0.055451 1.456663 1.370459 15 47 0 0.048031 1.447072 -1.409788 16 47 0 0.088243 -1.451436 -1.410599 17 47 0 -0.015879 -1.459175 1.369235 18 47 0 2.182879 0.028462 -2.692293 19 47 0 0.537999 -3.837454 -0.004848 20 47 0 1.921079 0.024393 2.855850 21 47 0 0.422194 3.848340 -0.007321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763015 0.0697518 0.0566697 Leave Link 202 at Thu Jul 17 16:46:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3218.5307016805 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 Thu Jul 17 16:47:06 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= 42538 LenC2= 6829 LenP2D= 27735. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 16:47:31 2008, MaxMem= 1009254400 cpu: 54.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 16:47:42 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 16:47:53 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30573358481 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30573358481 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 2.70D-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= 0.061 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=8.64D-04 OVMax= 7.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 E= -1706.30573920400 Delta-E= -0.000005619184 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30573920400 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-01 0.936D+00 Coeff: 0.640D-01 0.936D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=2.22D-04 DE=-5.62D-06 OVMax= 5.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.42D-06 CP: 1.00D+00 9.80D-01 E= -1706.30573881224 Delta-E= 0.000000391751 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30573920400 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-01 0.629D+00 0.405D+00 Coeff: -0.340D-01 0.629D+00 0.405D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=1.56D-04 DE= 3.92D-07 OVMax= 3.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.03D+00 4.39D-01 E= -1706.30573955623 Delta-E= -0.000000743989 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30573955623 IErMin= 4 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.280D+00 0.207D+00 0.531D+00 Coeff: -0.182D-01 0.280D+00 0.207D+00 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=3.19D-05 DE=-7.44D-07 OVMax= 5.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.03D+00 4.64D-01 8.20D-01 E= -1706.30573956715 Delta-E= -0.000000010918 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30573956715 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 9.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.319D-01 0.408D-01 0.285D+00 0.646D+00 Coeff: -0.381D-02 0.319D-01 0.408D-01 0.285D+00 0.646D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=1.60D-05 DE=-1.09D-08 OVMax= 3.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 1.04D+00 4.60D-01 8.72D-01 7.07D-01 E= -1706.30573956863 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30573956863 IErMin= 6 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03-0.133D-01 0.139D-02 0.115D+00 0.403D+00 0.494D+00 Coeff: -0.218D-03-0.133D-01 0.139D-02 0.115D+00 0.403D+00 0.494D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=5.56D-06 DE=-1.48D-09 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.03D+00 4.68D-01 8.78D-01 8.27D-01 CP: 8.04D-01 E= -1706.30573957290 Delta-E= -0.000000004263 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30573957290 IErMin= 7 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.128D-01-0.447D-02 0.369D-01 0.173D+00 0.312D+00 Coeff-Com: 0.495D+00 Coeff: 0.398D-03-0.128D-01-0.447D-02 0.369D-01 0.173D+00 0.312D+00 Coeff: 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=1.74D-06 DE=-4.26D-09 OVMax= 7.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.03D+00 4.67D-01 8.95D-01 8.18D-01 CP: 8.16D-01 7.69D-01 E= -1706.30573957065 Delta-E= 0.000000002245 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30573957290 IErMin= 8 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 5.40D-12 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.563D-02-0.322D-02 0.171D-02 0.337D-01 0.996D-01 Coeff-Com: 0.303D+00 0.570D+00 Coeff: 0.270D-03-0.563D-02-0.322D-02 0.171D-02 0.337D-01 0.996D-01 Coeff: 0.303D+00 0.570D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=5.76D-07 DE= 2.24D-09 OVMax= 4.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.03D+00 4.68D-01 8.99D-01 8.28D-01 CP: 8.29D-01 8.54D-01 1.05D+00 E= -1706.30573956902 Delta-E= 0.000000001630 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30573957290 IErMin= 9 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 5.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.362D-03-0.534D-03-0.478D-02-0.136D-01-0.163D-01 Coeff-Com: 0.526D-01 0.264D+00 0.718D+00 Coeff: 0.554D-04-0.362D-03-0.534D-03-0.478D-02-0.136D-01-0.163D-01 Coeff: 0.526D-01 0.264D+00 0.718D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.46D-07 DE= 1.63D-09 OVMax= 2.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.03D+00 4.68D-01 9.00D-01 8.35D-01 CP: 8.52D-01 9.06D-01 1.15D+00 8.76D-01 E= -1706.30573956970 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30573957290 IErMin=10 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 5.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-05 0.684D-03 0.197D-03-0.340D-02-0.140D-01-0.254D-01 Coeff-Com: -0.148D-01 0.652D-01 0.432D+00 0.559D+00 Coeff: -0.654D-05 0.684D-03 0.197D-03-0.340D-02-0.140D-01-0.254D-01 Coeff: -0.148D-01 0.652D-01 0.432D+00 0.559D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=1.35D-07 DE=-6.78D-10 OVMax= 9.32D-07 SCF Done: E(RB+HF-LYP) = -1706.30573957 A.U. after 10 cycles Convg = 0.5721D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864817984090D+02 PE=-1.014665407882D+04 EE= 4.435335839160D+03 Leave Link 502 at Thu Jul 17 16:54:34 2008, MaxMem= 1009254400 cpu: 1554.9 (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= 42538 LenC2= 6829 LenP2D= 27735. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 16:55:09 2008, MaxMem= 1009254400 cpu: 96.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 16:55:19 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 16:57:57 2008, MaxMem= 1009254400 cpu: 584.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.01569360D+00-2.85999475D-02 1.80705785D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009129 0.000153550 0.000507940 2 7 -0.000005486 -0.000179584 -0.000752800 3 6 0.000368879 0.000027097 0.000526497 4 6 -0.000370701 0.000023309 0.000526164 5 6 0.000047513 0.000004351 -0.000245703 6 6 -0.000051210 0.000003389 -0.000251272 7 6 0.000001713 0.000002387 0.000249486 8 1 -0.000052568 -0.000017355 -0.000002791 9 1 0.000052104 -0.000017486 -0.000003462 10 1 -0.000021039 -0.000002227 0.000001528 11 1 0.000019710 -0.000003380 0.000001655 12 1 -0.000001917 -0.000004296 -0.000052948 13 47 0.000004619 0.000184260 0.000039843 14 47 0.000279872 0.000057940 -0.000049252 15 47 0.000268855 -0.000024379 -0.000275448 16 47 -0.000309258 -0.000012106 -0.000253528 17 47 -0.000239940 0.000072699 -0.000042095 18 47 0.000015009 -0.000087861 0.000202406 19 47 0.000350094 0.000028343 -0.000063947 20 47 -0.000001950 -0.000222235 -0.000014782 21 47 -0.000363430 0.000013582 -0.000047491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752800 RMS 0.000209441 Leave Link 716 at Thu Jul 17 16:58:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000444107 RMS 0.000071274 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 32 33 34 35 36 37 38 39 Trust test= 1.54D+00 RLast= 2.33D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00288 0.00546 0.00917 0.01253 Eigenvalues --- 0.01325 0.01906 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02065 0.02135 0.02160 0.02340 Eigenvalues --- 0.02402 0.02557 0.02638 0.02732 0.03159 Eigenvalues --- 0.03267 0.04752 0.05625 0.05766 0.05931 Eigenvalues --- 0.06410 0.06685 0.06840 0.07077 0.07518 Eigenvalues --- 0.07895 0.08415 0.08693 0.09323 0.09462 Eigenvalues --- 0.10412 0.12758 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16373 0.22000 0.22105 0.24816 Eigenvalues --- 0.24999 0.35038 0.35072 0.35201 0.35238 Eigenvalues --- 0.36303 0.40793 0.42456 0.44570 0.46107 Eigenvalues --- 0.53633 0.688751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.75185218D-06. Quartic linear search produced a step of 1.37431. Iteration 1 RMS(Cart)= 0.00382024 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49937 -0.00001 -0.00180 -0.00042 -0.00222 4.49715 R2 5.53378 0.00012 0.00257 -0.00007 0.00251 5.53629 R3 5.50970 0.00016 0.00802 0.00132 0.00934 5.51904 R4 5.51185 0.00015 0.00745 0.00100 0.00846 5.52031 R5 5.52846 0.00013 0.00308 0.00024 0.00333 5.53179 R6 2.56871 0.00044 -0.00066 0.00053 -0.00013 2.56858 R7 2.56869 0.00044 -0.00066 0.00053 -0.00013 2.56856 R8 2.65606 -0.00015 0.00021 -0.00021 -0.00001 2.65606 R9 2.05194 -0.00004 0.00004 -0.00004 0.00000 2.05194 R10 2.65613 -0.00015 0.00021 -0.00022 0.00000 2.65613 R11 2.05193 -0.00004 0.00004 -0.00004 0.00000 2.05193 R12 2.66023 0.00009 -0.00010 0.00008 -0.00002 2.66020 R13 2.05133 -0.00002 0.00002 -0.00001 0.00001 2.05134 R14 2.66021 0.00010 -0.00011 0.00008 -0.00003 2.66018 R15 2.05133 -0.00002 0.00002 -0.00001 0.00001 2.05134 R16 2.05351 -0.00005 0.00007 -0.00007 0.00000 2.05351 R17 5.66271 -0.00002 0.00607 0.00110 0.00718 5.66988 R18 5.69004 -0.00007 0.00367 -0.00182 0.00185 5.69189 R19 5.69155 -0.00008 0.00381 -0.00179 0.00202 5.69357 R20 5.65939 -0.00001 0.00640 0.00127 0.00768 5.66707 R21 5.24867 0.00010 -0.00201 0.00303 0.00103 5.24971 R22 7.98668 0.00007 0.00019 0.00506 0.00526 7.99194 R23 5.27242 -0.00016 -0.00096 -0.00148 -0.00243 5.26999 R24 7.99915 0.00008 0.00048 0.00536 0.00585 8.00500 R25 5.25758 -0.00007 -0.00673 -0.00002 -0.00675 5.25082 R26 5.51064 -0.00011 -0.00786 -0.00283 -0.01070 5.49994 R27 5.39961 -0.00004 -0.00177 -0.00064 -0.00242 5.39719 R28 5.29344 0.00016 -0.00304 0.00235 -0.00069 5.29275 R29 5.47791 -0.00011 -0.00349 0.00040 -0.00311 5.47480 R30 5.41625 -0.00008 -0.00673 -0.00188 -0.00861 5.40764 R31 5.30236 0.00016 -0.00167 0.00206 0.00038 5.30274 R32 5.25683 -0.00006 -0.00670 -0.00004 -0.00674 5.25009 R33 5.41806 -0.00009 -0.00667 -0.00196 -0.00862 5.40943 R34 5.30185 0.00017 -0.00117 0.00215 0.00098 5.30283 R35 5.29498 0.00015 -0.00338 0.00218 -0.00120 5.29378 R36 5.39906 -0.00004 -0.00170 -0.00056 -0.00226 5.39680 A1 2.34055 0.00005 0.00328 0.00120 0.00447 2.34502 A2 2.41281 0.00003 0.00062 -0.00080 -0.00017 2.41264 A3 2.42173 0.00003 0.00084 -0.00068 0.00016 2.42189 A4 2.34977 0.00005 0.00346 0.00128 0.00474 2.35451 A5 1.51981 -0.00008 -0.00402 -0.00046 -0.00447 1.51533 A6 1.51883 -0.00008 -0.00398 -0.00042 -0.00439 1.51443 A7 2.10436 0.00011 -0.00033 0.00021 -0.00012 2.10424 A8 2.10391 0.00012 -0.00021 0.00027 0.00006 2.10397 A9 2.07491 -0.00022 0.00053 -0.00048 0.00005 2.07495 A10 2.13409 0.00005 -0.00019 0.00018 -0.00001 2.13409 A11 2.03246 -0.00006 0.00029 -0.00025 0.00004 2.03250 A12 2.11663 0.00001 -0.00010 0.00007 -0.00003 2.11660 A13 2.13405 0.00005 -0.00019 0.00018 -0.00001 2.13404 A14 2.03251 -0.00006 0.00029 -0.00025 0.00004 2.03255 A15 2.11662 0.00001 -0.00010 0.00007 -0.00003 2.11659 A16 2.07369 0.00007 -0.00014 0.00014 0.00000 2.07369 A17 2.09163 -0.00003 0.00006 -0.00006 0.00000 2.09163 A18 2.11786 -0.00005 0.00008 -0.00008 0.00000 2.11786 A19 2.07370 0.00007 -0.00014 0.00014 0.00000 2.07371 A20 2.09161 -0.00002 0.00005 -0.00006 0.00000 2.09161 A21 2.11787 -0.00005 0.00008 -0.00008 0.00000 2.11787 A22 2.07593 -0.00002 0.00012 -0.00015 -0.00003 2.07589 A23 2.10361 0.00001 -0.00006 0.00008 0.00002 2.10362 A24 2.10365 0.00001 -0.00005 0.00007 0.00002 2.10367 A25 1.46876 -0.00002 -0.00376 -0.00017 -0.00392 1.46484 A26 1.99570 -0.00002 -0.00398 -0.00043 -0.00441 1.99129 A27 1.70662 0.00000 -0.00315 -0.00101 -0.00415 1.70247 A28 1.46737 -0.00001 -0.00357 -0.00006 -0.00362 1.46375 A29 1.69732 0.00002 -0.00173 0.00000 -0.00174 1.69558 A30 1.99250 0.00000 -0.00324 -0.00003 -0.00326 1.98924 A31 1.99285 0.00000 -0.00330 -0.00006 -0.00336 1.98949 A32 1.69580 0.00001 -0.00190 -0.00010 -0.00201 1.69379 A33 1.99585 -0.00002 -0.00401 -0.00047 -0.00448 1.99137 A34 1.70409 0.00000 -0.00311 -0.00101 -0.00412 1.69997 A35 1.54084 -0.00001 -0.00086 0.00003 -0.00084 1.54000 A36 3.00382 -0.00002 -0.00579 -0.00064 -0.00643 2.99739 A37 1.53967 0.00000 -0.00082 0.00012 -0.00071 1.53896 A38 1.54382 0.00000 -0.00174 -0.00039 -0.00214 1.54167 A39 2.28013 0.00004 -0.00250 -0.00099 -0.00348 2.27664 A40 1.54389 0.00000 -0.00171 -0.00042 -0.00213 1.54177 A41 1.64802 0.00005 0.00414 0.00014 0.00427 1.65229 A42 2.08331 0.00003 0.00181 0.00063 0.00244 2.08575 A43 1.88070 0.00003 0.00125 -0.00060 0.00064 1.88135 A44 1.56643 0.00001 0.00053 0.00038 0.00091 1.56734 A45 2.08522 -0.00003 0.00002 -0.00085 -0.00083 2.08438 A46 2.58909 0.00002 0.00109 0.00099 0.00208 2.59117 A47 2.17210 -0.00005 -0.00139 0.00012 -0.00127 2.17084 A48 1.64728 0.00005 0.00357 0.00044 0.00400 1.65128 A49 2.09197 0.00003 0.00074 -0.00024 0.00048 2.09245 A50 1.88465 0.00001 -0.00048 -0.00089 -0.00138 1.88327 A51 1.57504 0.00000 -0.00053 -0.00038 -0.00091 1.57412 A52 2.06754 0.00004 0.00123 0.00140 0.00262 2.07016 A53 2.59443 0.00001 -0.00031 0.00038 0.00006 2.59449 A54 2.15066 0.00001 0.00122 0.00253 0.00375 2.15441 A55 1.64657 0.00005 0.00365 0.00050 0.00414 1.65071 A56 2.09071 0.00003 0.00089 -0.00011 0.00076 2.09148 A57 1.88618 0.00002 -0.00030 -0.00074 -0.00104 1.88514 A58 1.57278 0.00000 -0.00029 -0.00023 -0.00052 1.57226 A59 2.59144 0.00002 -0.00034 0.00042 0.00008 2.59151 A60 2.06633 0.00005 0.00126 0.00144 0.00270 2.06902 A61 2.14818 0.00001 0.00085 0.00227 0.00312 2.15130 A62 1.64969 0.00004 0.00398 0.00004 0.00401 1.65370 A63 1.88364 0.00003 0.00138 -0.00055 0.00083 1.88447 A64 2.08515 0.00003 0.00163 0.00051 0.00214 2.08729 A65 1.56894 0.00000 0.00029 0.00023 0.00052 1.56946 A66 2.58982 0.00002 0.00093 0.00086 0.00179 2.59161 A67 2.08650 -0.00004 -0.00004 -0.00090 -0.00094 2.08555 A68 2.16747 -0.00005 -0.00145 0.00009 -0.00137 2.16611 D1 -2.34650 0.00000 0.00120 0.00236 0.00354 -2.34295 D2 0.79088 -0.00001 -0.00020 0.00112 0.00091 0.79179 D3 2.42348 -0.00001 0.00138 0.00203 0.00341 2.42689 D4 -0.72232 -0.00002 -0.00002 0.00079 0.00077 -0.72155 D5 0.72717 0.00002 0.00414 0.00423 0.00837 0.73554 D6 -2.41863 0.00001 0.00274 0.00299 0.00573 -2.41290 D7 -0.80457 0.00001 0.00383 0.00369 0.00753 -0.79703 D8 2.33282 0.00000 0.00243 0.00245 0.00490 2.33772 D9 3.09101 0.00002 0.00222 0.00190 0.00413 3.09514 D10 2.14568 0.00003 0.00095 0.00244 0.00340 2.14908 D11 -1.52796 0.00003 0.00317 0.00269 0.00587 -1.52208 D12 -0.00576 0.00000 0.00025 0.00070 0.00095 -0.00481 D13 -0.95109 0.00002 -0.00102 0.00124 0.00022 -0.95087 D14 1.65845 0.00002 0.00120 0.00149 0.00269 1.66115 D15 3.07474 0.00002 0.00215 0.00192 0.00406 3.07881 D16 -2.27740 0.00008 0.00402 0.00346 0.00746 -2.26994 D17 1.41790 0.00000 0.00132 0.00039 0.00170 1.41960 D18 -0.00528 0.00000 0.00020 0.00067 0.00087 -0.00441 D19 0.92576 0.00007 0.00207 0.00221 0.00427 0.93003 D20 -1.66213 -0.00002 -0.00063 -0.00087 -0.00149 -1.66362 D21 -3.08704 -0.00002 -0.00250 -0.00210 -0.00459 -3.09163 D22 2.26553 -0.00009 -0.00434 -0.00363 -0.00796 2.25757 D23 -1.43398 0.00000 -0.00183 -0.00063 -0.00246 -1.43645 D24 0.00573 0.00000 -0.00025 -0.00070 -0.00094 0.00479 D25 -0.92488 -0.00007 -0.00208 -0.00223 -0.00431 -0.92919 D26 1.65879 0.00002 0.00043 0.00076 0.00119 1.65998 D27 -3.07867 -0.00002 -0.00187 -0.00172 -0.00360 -3.08227 D28 1.54255 -0.00003 -0.00271 -0.00240 -0.00512 1.53743 D29 -2.13237 -0.00004 -0.00068 -0.00232 -0.00301 -2.13538 D30 0.00531 0.00000 -0.00020 -0.00067 -0.00088 0.00443 D31 -1.65665 -0.00001 -0.00105 -0.00135 -0.00240 -1.65905 D32 0.95161 -0.00002 0.00098 -0.00127 -0.00029 0.95132 D33 3.13766 -0.00002 -0.00137 -0.00123 -0.00260 3.13506 D34 -0.00343 -0.00002 -0.00141 -0.00127 -0.00268 -0.00611 D35 0.00021 -0.00001 0.00001 -0.00001 -0.00001 0.00020 D36 -3.14089 -0.00001 -0.00003 -0.00006 -0.00009 -3.14097 D37 -3.13764 0.00002 0.00136 0.00125 0.00261 -3.13503 D38 0.00344 0.00002 0.00141 0.00125 0.00266 0.00610 D39 -0.00019 0.00001 -0.00002 0.00004 0.00002 -0.00017 D40 3.14089 0.00001 0.00004 0.00003 0.00007 3.14096 D41 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00009 D42 -3.14145 0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D43 3.14100 0.00000 0.00004 0.00003 0.00007 3.14106 D44 -0.00038 0.00000 0.00003 0.00003 0.00006 -0.00032 D45 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 D46 3.14139 0.00000 0.00002 -0.00001 0.00001 3.14140 D47 -3.14103 0.00000 -0.00004 -0.00002 -0.00006 -3.14109 D48 0.00034 0.00000 -0.00004 0.00000 -0.00004 0.00030 D49 -0.00009 0.00000 0.00000 0.00002 0.00003 -0.00006 D50 -3.14151 0.00000 0.00003 0.00000 0.00003 -3.14148 D51 3.14129 0.00000 0.00001 0.00002 0.00003 3.14132 D52 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D53 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00009 D54 3.14153 0.00000 -0.00003 0.00002 -0.00001 3.14152 D55 -3.14125 0.00000 -0.00001 -0.00002 -0.00003 -3.14129 D56 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00014 D57 0.00560 0.00000 -0.00024 -0.00068 -0.00092 0.00469 D58 0.91884 -0.00003 -0.00278 -0.00116 -0.00392 0.91493 D59 -0.68061 -0.00002 0.00022 -0.00067 -0.00046 -0.68107 D60 0.00518 0.00000 -0.00020 -0.00065 -0.00085 0.00433 D61 0.69230 0.00000 -0.00140 -0.00092 -0.00231 0.68999 D62 -0.90576 0.00000 0.00177 -0.00048 0.00128 -0.90448 D63 -0.00562 0.00000 0.00024 0.00068 0.00093 -0.00470 D64 0.90573 0.00000 -0.00180 0.00045 -0.00133 0.90440 D65 -0.69178 0.00000 0.00141 0.00096 0.00238 -0.68940 D66 -0.00516 0.00000 0.00019 0.00065 0.00084 -0.00432 D67 -0.91718 0.00002 0.00259 0.00101 0.00359 -0.91359 D68 0.67984 0.00002 -0.00033 0.00062 0.00030 0.68014 D69 -0.00031 0.00000 0.00011 0.00006 0.00017 -0.00014 D70 -0.96150 0.00002 0.00132 0.00115 0.00248 -0.95902 D71 0.94100 0.00003 0.00129 0.00099 0.00228 0.94328 D72 -0.02019 0.00005 0.00250 0.00208 0.00459 -0.01560 D73 0.00032 0.00000 -0.00011 -0.00006 -0.00017 0.00015 D74 0.32586 0.00004 0.00128 -0.00183 -0.00054 0.32532 D75 -0.31685 -0.00004 -0.00125 0.00186 0.00061 -0.31623 D76 0.00869 0.00000 0.00015 0.00009 0.00025 0.00893 D77 0.00032 0.00000 -0.00011 -0.00006 -0.00017 0.00015 D78 -0.32514 -0.00004 -0.00086 0.00185 0.00099 -0.32415 D79 0.32033 0.00003 0.00000 -0.00241 -0.00240 0.31793 D80 -0.00513 -0.00001 -0.00075 -0.00049 -0.00124 -0.00637 D81 -0.00031 0.00000 0.00011 0.00006 0.00017 -0.00014 D82 -0.94306 -0.00002 -0.00090 -0.00075 -0.00165 -0.94471 D83 0.95917 -0.00001 -0.00099 -0.00092 -0.00192 0.95725 D84 0.01642 -0.00003 -0.00200 -0.00173 -0.00374 0.01268 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.017688 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-5.674921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 16:58:19 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011856 -0.072555 -0.258127 2 7 0 0.004144 -0.038909 2.121410 3 6 0 1.172167 -0.012755 2.816067 4 6 0 -1.168618 -0.037515 2.808518 5 6 0 1.209461 0.015453 4.220813 6 6 0 -1.215495 -0.010154 4.213032 7 6 0 -0.005467 0.016744 4.931885 8 1 0 2.084906 -0.014303 2.227887 9 1 0 -2.077337 -0.058318 2.214520 10 1 0 2.164994 0.035901 4.735495 11 1 0 -2.174534 -0.009893 4.721561 12 1 0 -0.009157 0.038321 6.018337 13 47 0 -0.003778 0.091799 -4.615768 14 47 0 -1.463672 1.378327 -2.331956 15 47 0 -1.432441 -1.398632 -2.422644 16 47 0 1.464590 -1.375393 -2.432000 17 47 0 1.446669 1.401284 -2.340958 18 47 0 0.018764 -2.684719 -4.527097 19 47 0 3.844055 0.048766 -2.861326 20 47 0 -0.026002 2.862908 -4.303318 21 47 0 -3.841417 -0.017094 -2.825540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379788 0.000000 3 C 3.286422 1.359232 0.000000 4 C 3.286192 1.359224 2.340929 0.000000 5 C 4.637123 2.421412 1.405524 2.766342 0.000000 6 C 4.636976 2.421410 2.766306 1.405563 2.425104 7 C 5.190809 2.811042 2.421648 2.421684 1.407720 8 H 3.237468 2.083630 1.085840 3.305010 2.176934 9 H 3.237115 2.083652 3.305028 1.085833 3.851453 10 H 5.439120 3.392390 2.161545 3.851182 1.085523 11 H 5.438890 3.392383 3.851146 2.161565 3.420938 12 H 6.277478 3.897714 3.413600 3.413655 2.171784 13 Ag 4.360767 6.738451 7.525022 7.516222 8.919806 14 Ag 2.929677 4.898522 5.948521 5.340050 7.207069 15 Ag 2.920549 4.955910 6.012381 5.411773 7.287990 16 Ag 2.921223 4.965142 5.429963 6.015540 6.801431 17 Ag 2.927298 4.905891 5.354415 5.952056 6.710710 18 Ag 5.004753 7.155640 7.898848 7.888524 9.232260 19 Ag 4.634340 6.291284 6.274994 7.568452 7.556380 20 Ag 4.998194 7.049722 7.771144 7.765064 9.071668 21 Ag 4.630593 6.265870 7.547435 6.235934 8.669690 6 7 8 9 10 6 C 0.000000 7 C 1.407708 0.000000 8 H 3.851423 3.417927 0.000000 9 H 2.176956 3.417945 4.162497 0.000000 10 H 3.420935 2.179412 2.509389 4.935743 0.000000 11 H 1.085522 2.179404 4.935712 2.509391 4.339792 12 H 2.171803 1.086672 4.330748 4.330788 2.524406 13 Ag 8.912147 9.547948 7.156080 7.139680 9.599626 14 Ag 6.695247 7.532839 5.943399 4.807389 8.057183 15 Ag 6.782855 7.624214 5.992957 4.869869 8.138696 16 Ag 7.294051 7.637140 4.894068 5.989164 7.338617 17 Ag 7.213463 7.544527 4.825513 5.941501 7.242682 18 Ag 9.223153 9.837217 7.551814 7.532664 9.889575 19 Ag 8.697646 8.692179 5.385042 7.799908 7.780173 20 Ag 9.066288 9.663852 7.442507 7.431268 9.720729 21 Ag 7.512457 8.654092 7.788353 5.340027 9.656554 11 12 13 14 15 11 H 0.000000 12 H 2.524442 0.000000 13 Ag 9.586878 10.634241 0.000000 14 Ag 7.223890 8.581295 3.000373 0.000000 15 Ag 7.315665 8.679903 3.012019 2.778615 0.000000 16 Ag 8.141329 8.693601 3.012906 4.020908 2.897140 17 Ag 8.061247 8.593888 2.998885 2.910445 4.016899 18 Ag 9.874357 10.891369 2.778025 4.850217 2.861598 19 Ag 9.681272 9.679657 4.229153 5.497265 5.488972 20 Ag 9.711725 10.701174 2.788757 2.856071 4.865771 21 Ag 7.728990 9.638643 4.236065 2.800803 2.806089 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778227 0.000000 18 Ag 2.862549 4.849077 0.000000 19 Ag 2.806136 2.801347 4.987944 0.000000 20 Ag 4.866918 2.855864 5.552319 4.997607 0.000000 21 Ag 5.491226 5.496405 4.991244 7.685837 5.003562 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.105500 -0.032641 -0.100735 2 7 0 -4.485078 -0.051485 -0.075419 3 6 0 -5.166851 -1.227288 -0.061799 4 6 0 -5.185124 1.113565 -0.066325 5 6 0 -6.571186 -1.280327 -0.038870 6 6 0 -6.590156 1.144698 -0.043516 7 6 0 -7.295662 -0.073379 -0.029601 8 1 0 -4.568604 -2.133431 -0.069151 9 1 0 -4.601152 2.028931 -0.077188 10 1 0 -7.075329 -2.241624 -0.028488 11 1 0 -7.109266 2.098028 -0.036770 12 1 0 -8.382155 -0.081867 -0.011826 13 47 0 2.251112 0.029663 0.079122 14 47 0 -0.053120 1.453051 1.370138 15 47 0 0.047439 1.446903 -1.406650 16 47 0 0.088777 -1.449942 -1.408386 17 47 0 -0.011988 -1.457103 1.368004 18 47 0 2.172227 0.030220 -2.697783 19 47 0 0.539521 -3.836782 -0.003314 20 47 0 1.928924 0.024409 2.849200 21 47 0 0.418904 3.848109 -0.002956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763728 0.0697064 0.0566384 Leave Link 202 at Thu Jul 17 16:58:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3218.4964664946 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 Thu Jul 17 16:58:41 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= 42538 LenC2= 6829 LenP2D= 27731. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 16:59:05 2008, MaxMem= 1009254400 cpu: 54.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 16:59:16 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 16:59:27 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30570782573 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30570782573 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-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= 0.061 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=1.54D-03 OVMax= 1.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.79D-05 CP: 1.00D+00 E= -1706.30574653895 Delta-E= -0.000038713218 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30574653895 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.103D+01 Coeff: -0.278D-01 0.103D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=4.54D-04 DE=-3.87D-05 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.00D+00 E= -1706.30574504393 Delta-E= 0.000001495015 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30574653895 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 9.14D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.675D+00 0.375D+00 Coeff: -0.506D-01 0.675D+00 0.375D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=3.13D-04 DE= 1.50D-06 OVMax= 8.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.41D-06 CP: 1.00D+00 1.05D+00 3.92D-01 E= -1706.30574777878 Delta-E= -0.000002734851 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30574777878 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.294D+00 0.201D+00 0.530D+00 Coeff: -0.250D-01 0.294D+00 0.201D+00 0.530D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=9.06D-05 DE=-2.73D-06 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.05D+00 4.38D-01 6.99D-01 E= -1706.30574783551 Delta-E= -0.000000056722 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30574783551 IErMin= 5 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.478D-01 0.577D-01 0.350D+00 0.551D+00 Coeff: -0.556D-02 0.478D-01 0.577D-01 0.350D+00 0.551D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=3.27D-05 DE=-5.67D-08 OVMax= 6.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.05D+00 4.25D-01 7.75D-01 6.98D-01 E= -1706.30574785111 Delta-E= -0.000000015609 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30574785111 IErMin= 6 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03-0.771D-02 0.116D-01 0.147D+00 0.345D+00 0.504D+00 Coeff: -0.351D-03-0.771D-02 0.116D-01 0.147D+00 0.345D+00 0.504D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=1.33D-05 DE=-1.56D-08 OVMax= 1.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.05D+00 4.34D-01 7.82D-01 7.42D-01 CP: 8.01D-01 E= -1706.30574785491 Delta-E= -0.000000003794 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30574785491 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-03-0.998D-02-0.269D-03 0.415D-01 0.126D+00 0.271D+00 Coeff-Com: 0.571D+00 Coeff: 0.457D-03-0.998D-02-0.269D-03 0.415D-01 0.126D+00 0.271D+00 Coeff: 0.571D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=3.53D-06 DE=-3.79D-09 OVMax= 8.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.18D-08 CP: 1.00D+00 1.05D+00 4.36D-01 7.92D-01 7.59D-01 CP: 7.61D-01 8.41D-01 E= -1706.30574785473 Delta-E= 0.000000000176 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30574785491 IErMin= 8 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.446D-02-0.172D-02 0.332D-02 0.214D-01 0.757D-01 Coeff-Com: 0.307D+00 0.598D+00 Coeff: 0.283D-03-0.446D-02-0.172D-02 0.332D-02 0.214D-01 0.757D-01 Coeff: 0.307D+00 0.598D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=1.07D-06 DE= 1.76D-10 OVMax= 6.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.05D+00 4.35D-01 7.95D-01 7.59D-01 CP: 7.86D-01 9.00D-01 9.73D-01 E= -1706.30574785264 Delta-E= 0.000000002088 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30574785491 IErMin= 9 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-04-0.868D-03-0.547D-03-0.295D-02-0.408D-02-0.232D-02 Coeff-Com: 0.667D-01 0.295D+00 0.649D+00 Coeff: 0.755D-04-0.868D-03-0.547D-03-0.295D-02-0.408D-02-0.232D-02 Coeff: 0.667D-01 0.295D+00 0.649D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=6.54D-07 DE= 2.09D-09 OVMax= 3.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.05D+00 4.35D-01 7.95D-01 7.64D-01 CP: 7.99D-01 9.35D-01 1.04D+00 8.79D-01 E= -1706.30574785394 Delta-E= -0.000000001297 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30574785491 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-05 0.201D-03-0.218D-04-0.225D-02-0.573D-02-0.140D-01 Coeff-Com: -0.106D-01 0.761D-01 0.372D+00 0.585D+00 Coeff: 0.128D-05 0.201D-03-0.218D-04-0.225D-02-0.573D-02-0.140D-01 Coeff: -0.106D-01 0.761D-01 0.372D+00 0.585D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=2.27D-07 DE=-1.30D-09 OVMax= 1.35D-06 SCF Done: E(RB+HF-LYP) = -1706.30574785 A.U. after 10 cycles Convg = 0.9125D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864820755852D+02 PE=-1.014658559271D+04 EE= 4.435301302775D+03 Leave Link 502 at Thu Jul 17 17:06:14 2008, MaxMem= 1009254400 cpu: 1578.7 (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= 42538 LenC2= 6829 LenP2D= 27731. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 17:06:49 2008, MaxMem= 1009254400 cpu: 95.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 17:07:00 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 17:09:37 2008, MaxMem= 1009254400 cpu: 582.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.01881242D+00-2.96816279D-02 1.39374631D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008386 0.000112344 0.000130365 2 7 -0.000003493 -0.000151385 -0.000799381 3 6 0.000440551 0.000017469 0.000560773 4 6 -0.000443412 0.000015026 0.000558301 5 6 0.000060624 0.000001094 -0.000247091 6 6 -0.000064742 -0.000001214 -0.000252967 7 6 0.000002092 0.000003875 0.000255866 8 1 -0.000054093 -0.000011817 -0.000000140 9 1 0.000053535 -0.000012060 -0.000000538 10 1 -0.000023465 -0.000001746 -0.000001834 11 1 0.000022148 -0.000003143 -0.000001744 12 1 -0.000002039 -0.000004209 -0.000055117 13 47 0.000008503 0.000189058 0.000140845 14 47 0.000181188 0.000196626 0.000036326 15 47 0.000142915 -0.000093189 -0.000057543 16 47 -0.000170116 -0.000074923 -0.000047336 17 47 -0.000158367 0.000207454 0.000046619 18 47 0.000016776 -0.000247737 -0.000034308 19 47 0.000353598 -0.000021550 -0.000074012 20 47 -0.000002902 -0.000091680 -0.000098842 21 47 -0.000367686 -0.000028293 -0.000058241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799381 RMS 0.000200672 Leave Link 716 at Thu Jul 17 17:09:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515001 RMS 0.000071255 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 32 33 34 35 36 37 38 39 40 Trust test= 1.46D+00 RLast= 4.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00273 0.00504 0.00880 0.01241 Eigenvalues --- 0.01340 0.01788 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02065 0.02135 0.02160 0.02341 Eigenvalues --- 0.02526 0.02582 0.02632 0.02724 0.03154 Eigenvalues --- 0.03253 0.04543 0.05517 0.05631 0.05929 Eigenvalues --- 0.05931 0.06699 0.06836 0.07079 0.07403 Eigenvalues --- 0.07821 0.08334 0.08695 0.09322 0.09485 Eigenvalues --- 0.10415 0.12771 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16336 0.22000 0.22086 0.24060 Eigenvalues --- 0.24998 0.35038 0.35069 0.35201 0.35234 Eigenvalues --- 0.36301 0.40793 0.42313 0.44570 0.45828 Eigenvalues --- 0.53633 0.627721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.01531005D-06. Quartic linear search produced a step of 0.17549. Iteration 1 RMS(Cart)= 0.00179852 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49715 0.00001 -0.00039 0.00012 -0.00027 4.49688 R2 5.53629 0.00005 0.00044 0.00033 0.00077 5.53706 R3 5.51904 0.00004 0.00164 0.00028 0.00192 5.52096 R4 5.52031 0.00003 0.00148 0.00003 0.00151 5.52182 R5 5.53179 0.00006 0.00058 0.00057 0.00116 5.53295 R6 2.56858 0.00052 -0.00002 0.00060 0.00058 2.56916 R7 2.56856 0.00051 -0.00002 0.00060 0.00058 2.56914 R8 2.65606 -0.00015 0.00000 -0.00024 -0.00024 2.65582 R9 2.05194 -0.00004 0.00000 -0.00005 -0.00005 2.05189 R10 2.65613 -0.00015 0.00000 -0.00024 -0.00024 2.65589 R11 2.05193 -0.00004 0.00000 -0.00005 -0.00005 2.05187 R12 2.66020 0.00011 0.00000 0.00009 0.00008 2.66029 R13 2.05134 -0.00002 0.00000 -0.00002 -0.00002 2.05132 R14 2.66018 0.00011 0.00000 0.00009 0.00009 2.66027 R15 2.05134 -0.00002 0.00000 -0.00002 -0.00002 2.05132 R16 2.05351 -0.00006 0.00000 -0.00009 -0.00009 2.05343 R17 5.66988 -0.00002 0.00126 -0.00079 0.00047 5.67035 R18 5.69189 -0.00005 0.00032 -0.00375 -0.00342 5.68847 R19 5.69357 -0.00006 0.00035 -0.00379 -0.00343 5.69014 R20 5.66707 -0.00001 0.00135 -0.00065 0.00070 5.66777 R21 5.24971 0.00016 0.00018 0.00273 0.00292 5.25262 R22 7.99194 0.00007 0.00092 0.00682 0.00774 7.99968 R23 5.26999 -0.00008 -0.00043 -0.00289 -0.00332 5.26667 R24 8.00500 0.00008 0.00103 0.00712 0.00815 8.01315 R25 5.25082 0.00006 -0.00119 0.00103 -0.00015 5.25067 R26 5.49994 -0.00002 -0.00188 -0.00080 -0.00268 5.49727 R27 5.39719 0.00002 -0.00042 -0.00013 -0.00055 5.39664 R28 5.29275 0.00020 -0.00012 0.00363 0.00351 5.29626 R29 5.47480 -0.00003 -0.00055 0.00148 0.00093 5.47573 R30 5.40764 0.00004 -0.00151 -0.00073 -0.00224 5.40540 R31 5.30274 0.00014 0.00007 0.00288 0.00295 5.30569 R32 5.25009 0.00006 -0.00118 0.00103 -0.00015 5.24993 R33 5.40943 0.00003 -0.00151 -0.00087 -0.00238 5.40705 R34 5.30283 0.00014 0.00017 0.00291 0.00308 5.30591 R35 5.29378 0.00019 -0.00021 0.00348 0.00327 5.29705 R36 5.39680 0.00002 -0.00040 -0.00005 -0.00045 5.39635 A1 2.34502 0.00002 0.00078 0.00078 0.00156 2.34658 A2 2.41264 -0.00001 -0.00003 -0.00094 -0.00097 2.41167 A3 2.42189 0.00000 0.00003 -0.00085 -0.00082 2.42107 A4 2.35451 0.00002 0.00083 0.00084 0.00167 2.35618 A5 1.51533 -0.00001 -0.00078 0.00012 -0.00067 1.51466 A6 1.51443 -0.00001 -0.00077 0.00016 -0.00061 1.51382 A7 2.10424 0.00011 -0.00002 0.00028 0.00026 2.10450 A8 2.10397 0.00012 0.00001 0.00033 0.00034 2.10431 A9 2.07495 -0.00023 0.00001 -0.00062 -0.00061 2.07434 A10 2.13409 0.00004 0.00000 0.00024 0.00024 2.13433 A11 2.03250 -0.00005 0.00001 -0.00034 -0.00034 2.03216 A12 2.11660 0.00001 0.00000 0.00010 0.00010 2.11670 A13 2.13404 0.00004 0.00000 0.00024 0.00024 2.13428 A14 2.03255 -0.00005 0.00001 -0.00034 -0.00033 2.03222 A15 2.11659 0.00001 -0.00001 0.00010 0.00009 2.11668 A16 2.07369 0.00008 0.00000 0.00017 0.00017 2.07386 A17 2.09163 -0.00003 0.00000 -0.00007 -0.00007 2.09156 A18 2.11786 -0.00005 0.00000 -0.00011 -0.00011 2.11776 A19 2.07371 0.00008 0.00000 0.00017 0.00017 2.07388 A20 2.09161 -0.00003 0.00000 -0.00006 -0.00006 2.09155 A21 2.11787 -0.00005 0.00000 -0.00011 -0.00011 2.11775 A22 2.07589 -0.00001 -0.00001 -0.00021 -0.00022 2.07567 A23 2.10362 0.00000 0.00000 0.00011 0.00011 2.10374 A24 2.10367 0.00000 0.00000 0.00010 0.00011 2.10378 A25 1.46484 0.00002 -0.00069 0.00089 0.00021 1.46504 A26 1.99129 0.00002 -0.00077 0.00064 -0.00013 1.99115 A27 1.70247 0.00003 -0.00073 -0.00030 -0.00103 1.70144 A28 1.46375 0.00002 -0.00063 0.00098 0.00035 1.46410 A29 1.69558 0.00002 -0.00030 0.00048 0.00017 1.69575 A30 1.98924 0.00003 -0.00057 0.00100 0.00043 1.98967 A31 1.98949 0.00003 -0.00059 0.00099 0.00040 1.98988 A32 1.69379 0.00002 -0.00035 0.00040 0.00004 1.69384 A33 1.99137 0.00002 -0.00079 0.00061 -0.00018 1.99119 A34 1.69997 0.00003 -0.00072 -0.00031 -0.00103 1.69894 A35 1.54000 0.00000 -0.00015 0.00031 0.00016 1.54016 A36 2.99739 0.00004 -0.00113 0.00114 0.00001 2.99741 A37 1.53896 0.00000 -0.00012 0.00039 0.00027 1.53923 A38 1.54167 0.00002 -0.00038 0.00010 -0.00027 1.54140 A39 2.27664 0.00005 -0.00061 -0.00061 -0.00122 2.27542 A40 1.54177 0.00002 -0.00037 0.00007 -0.00030 1.54147 A41 1.65229 -0.00001 0.00075 -0.00082 -0.00008 1.65221 A42 2.08575 0.00001 0.00043 0.00031 0.00073 2.08649 A43 1.88135 0.00000 0.00011 -0.00115 -0.00104 1.88030 A44 1.56734 0.00000 0.00016 0.00028 0.00044 1.56778 A45 2.08438 -0.00003 -0.00015 -0.00125 -0.00140 2.08298 A46 2.59117 0.00000 0.00037 0.00103 0.00139 2.59256 A47 2.17084 -0.00003 -0.00022 0.00064 0.00042 2.17126 A48 1.65128 0.00000 0.00070 -0.00023 0.00047 1.65175 A49 2.09245 0.00001 0.00008 -0.00046 -0.00038 2.09206 A50 1.88327 0.00002 -0.00024 -0.00096 -0.00120 1.88207 A51 1.57412 0.00000 -0.00016 -0.00028 -0.00044 1.57368 A52 2.07016 0.00003 0.00046 0.00119 0.00165 2.07180 A53 2.59449 0.00001 0.00001 0.00073 0.00074 2.59523 A54 2.15441 0.00000 0.00066 0.00285 0.00351 2.15792 A55 1.65071 0.00000 0.00073 -0.00018 0.00055 1.65125 A56 2.09148 0.00002 0.00013 -0.00033 -0.00021 2.09127 A57 1.88514 0.00002 -0.00018 -0.00084 -0.00102 1.88412 A58 1.57226 0.00000 -0.00009 -0.00015 -0.00024 1.57201 A59 2.59151 0.00002 0.00001 0.00078 0.00079 2.59231 A60 2.06902 0.00004 0.00047 0.00124 0.00172 2.07074 A61 2.15130 -0.00001 0.00055 0.00263 0.00318 2.15448 A62 1.65370 -0.00001 0.00070 -0.00090 -0.00020 1.65351 A63 1.88447 0.00000 0.00015 -0.00112 -0.00098 1.88349 A64 2.08729 0.00001 0.00038 0.00021 0.00058 2.08787 A65 1.56946 0.00000 0.00009 0.00015 0.00024 1.56971 A66 2.59161 0.00000 0.00031 0.00091 0.00122 2.59283 A67 2.08555 -0.00003 -0.00017 -0.00131 -0.00148 2.08407 A68 2.16611 -0.00003 -0.00024 0.00062 0.00038 2.16649 D1 -2.34295 0.00000 0.00062 0.00005 0.00067 -2.34229 D2 0.79179 -0.00001 0.00016 -0.00101 -0.00086 0.79093 D3 2.42689 -0.00002 0.00060 -0.00019 0.00041 2.42730 D4 -0.72155 -0.00003 0.00014 -0.00125 -0.00111 -0.72266 D5 0.73554 0.00002 0.00147 0.00155 0.00302 0.73856 D6 -2.41290 0.00002 0.00101 0.00049 0.00149 -2.41141 D7 -0.79703 0.00000 0.00132 0.00116 0.00249 -0.79454 D8 2.33772 0.00000 0.00086 0.00010 0.00096 2.33868 D9 3.09514 0.00002 0.00072 0.00172 0.00245 3.09759 D10 2.14908 0.00005 0.00060 0.00294 0.00354 2.15262 D11 -1.52208 0.00001 0.00103 0.00277 0.00380 -1.51828 D12 -0.00481 0.00001 0.00017 0.00077 0.00094 -0.00388 D13 -0.95087 0.00003 0.00004 0.00199 0.00203 -0.94885 D14 1.66115 -0.00001 0.00047 0.00182 0.00229 1.66344 D15 3.07881 0.00002 0.00071 0.00176 0.00247 3.08127 D16 -2.26994 0.00006 0.00131 0.00297 0.00428 -2.26566 D17 1.41960 0.00002 0.00030 -0.00028 0.00002 1.41962 D18 -0.00441 0.00001 0.00015 0.00075 0.00090 -0.00351 D19 0.93003 0.00004 0.00075 0.00197 0.00272 0.93274 D20 -1.66362 0.00000 -0.00026 -0.00128 -0.00154 -1.66516 D21 -3.09163 -0.00002 -0.00081 -0.00187 -0.00268 -3.09431 D22 2.25757 -0.00007 -0.00140 -0.00310 -0.00450 2.25307 D23 -1.43645 -0.00002 -0.00043 0.00011 -0.00032 -1.43677 D24 0.00479 -0.00001 -0.00017 -0.00076 -0.00093 0.00386 D25 -0.92919 -0.00005 -0.00076 -0.00200 -0.00275 -0.93194 D26 1.65998 0.00000 0.00021 0.00122 0.00142 1.66140 D27 -3.08227 -0.00002 -0.00063 -0.00160 -0.00223 -3.08450 D28 1.53743 0.00000 -0.00090 -0.00254 -0.00344 1.53399 D29 -2.13538 -0.00005 -0.00053 -0.00286 -0.00339 -2.13877 D30 0.00443 -0.00001 -0.00015 -0.00076 -0.00091 0.00352 D31 -1.65905 0.00001 -0.00042 -0.00170 -0.00212 -1.66117 D32 0.95132 -0.00004 -0.00005 -0.00202 -0.00207 0.94925 D33 3.13506 -0.00001 -0.00046 -0.00116 -0.00161 3.13345 D34 -0.00611 -0.00001 -0.00047 -0.00117 -0.00164 -0.00775 D35 0.00020 -0.00001 0.00000 -0.00011 -0.00012 0.00009 D36 -3.14097 -0.00001 -0.00001 -0.00013 -0.00015 -3.14112 D37 -3.13503 0.00001 0.00046 0.00115 0.00161 -3.13342 D38 0.00610 0.00001 0.00047 0.00118 0.00165 0.00775 D39 -0.00017 0.00001 0.00000 0.00011 0.00011 -0.00006 D40 3.14096 0.00001 0.00001 0.00014 0.00015 3.14111 D41 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D42 -3.14147 0.00000 0.00000 0.00003 0.00003 -3.14145 D43 3.14106 0.00000 0.00001 0.00006 0.00007 3.14113 D44 -0.00032 0.00000 0.00001 0.00005 0.00006 -0.00026 D45 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D46 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D47 -3.14109 0.00000 -0.00001 -0.00006 -0.00007 -3.14116 D48 0.00030 0.00000 -0.00001 -0.00005 -0.00005 0.00024 D49 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D50 -3.14148 0.00000 0.00000 0.00000 0.00001 -3.14148 D51 3.14132 0.00000 0.00001 0.00005 0.00006 3.14138 D52 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 D53 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D54 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14150 D55 -3.14129 0.00000 -0.00001 -0.00006 -0.00007 -3.14135 D56 0.00014 0.00000 -0.00001 -0.00002 -0.00003 0.00011 D57 0.00469 -0.00001 -0.00016 -0.00075 -0.00091 0.00378 D58 0.91493 -0.00001 -0.00069 -0.00046 -0.00115 0.91378 D59 -0.68107 -0.00002 -0.00008 -0.00076 -0.00084 -0.68191 D60 0.00433 -0.00001 -0.00015 -0.00074 -0.00089 0.00344 D61 0.68999 0.00002 -0.00041 -0.00082 -0.00123 0.68876 D62 -0.90448 -0.00002 0.00023 -0.00129 -0.00106 -0.90554 D63 -0.00470 0.00001 0.00016 0.00075 0.00091 -0.00379 D64 0.90440 0.00002 -0.00023 0.00125 0.00101 0.90541 D65 -0.68940 -0.00002 0.00042 0.00086 0.00127 -0.68813 D66 -0.00432 0.00001 0.00015 0.00074 0.00088 -0.00343 D67 -0.91359 0.00000 0.00063 0.00035 0.00098 -0.91262 D68 0.68014 0.00002 0.00005 0.00073 0.00078 0.68092 D69 -0.00014 0.00000 0.00003 0.00004 0.00007 -0.00007 D70 -0.95902 0.00001 0.00043 0.00100 0.00144 -0.95758 D71 0.94328 0.00002 0.00040 0.00086 0.00126 0.94454 D72 -0.01560 0.00002 0.00080 0.00182 0.00263 -0.01297 D73 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D74 0.32532 0.00002 -0.00009 -0.00295 -0.00305 0.32227 D75 -0.31623 -0.00002 0.00011 0.00299 0.00311 -0.31313 D76 0.00893 0.00000 0.00004 0.00008 0.00013 0.00906 D77 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D78 -0.32415 -0.00003 0.00017 0.00283 0.00301 -0.32115 D79 0.31793 0.00003 -0.00042 -0.00326 -0.00368 0.31425 D80 -0.00637 -0.00001 -0.00022 -0.00039 -0.00060 -0.00697 D81 -0.00014 0.00000 0.00003 0.00004 0.00007 -0.00007 D82 -0.94471 -0.00002 -0.00029 -0.00068 -0.00097 -0.94568 D83 0.95725 0.00000 -0.00034 -0.00080 -0.00115 0.95611 D84 0.01268 -0.00001 -0.00066 -0.00153 -0.00218 0.01050 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-3.594733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 17:09:59 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011956 -0.069941 -0.258355 2 7 0 0.004145 -0.039573 2.121085 3 6 0 1.172196 -0.012745 2.816270 4 6 0 -1.168680 -0.038955 2.808693 5 6 0 1.209365 0.015498 4.220892 6 6 0 -1.215494 -0.011616 4.213083 7 6 0 -0.005530 0.016073 4.932106 8 1 0 2.084900 -0.013819 2.228087 9 1 0 -2.077336 -0.060415 2.214677 10 1 0 2.164874 0.036512 4.735577 11 1 0 -2.174528 -0.011988 4.721601 12 1 0 -0.009251 0.037666 6.018512 13 47 0 -0.003801 0.090222 -4.616481 14 47 0 -1.462481 1.380630 -2.333756 15 47 0 -1.433075 -1.396295 -2.423584 16 47 0 1.464454 -1.373669 -2.432926 17 47 0 1.446448 1.402960 -2.342933 18 47 0 0.018244 -2.687690 -4.523094 19 47 0 3.846792 0.050132 -2.858155 20 47 0 -0.025356 2.860116 -4.308919 21 47 0 -3.844154 -0.013840 -2.821588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379647 0.000000 3 C 3.286754 1.359539 0.000000 4 C 3.286586 1.359530 2.341035 0.000000 5 C 4.637321 2.421730 1.405397 2.766291 0.000000 6 C 4.637218 2.421726 2.766253 1.405435 2.425024 7 C 5.191203 2.811588 2.421700 2.421740 1.407763 8 H 3.237691 2.083664 1.085812 3.305074 2.176854 9 H 3.237455 2.083688 3.305094 1.085805 3.851372 10 H 5.439278 3.392655 2.161383 3.851124 1.085513 11 H 5.439121 3.392648 3.851085 2.161405 3.420848 12 H 6.277825 3.898215 3.413607 3.413661 2.171855 13 Ag 4.361096 6.738821 7.525913 7.517104 8.920567 14 Ag 2.930087 4.900365 5.950276 5.342876 7.208728 15 Ag 2.921566 4.955837 6.013129 5.411932 7.288670 16 Ag 2.922023 4.965011 5.430615 6.015765 6.802069 17 Ag 2.927911 4.908013 5.356940 5.954600 6.713051 18 Ag 5.004062 7.152470 7.896403 7.885409 9.229478 19 Ag 4.634581 6.290216 6.273477 7.568095 7.554477 20 Ag 4.999369 7.053653 7.775331 7.769955 9.076016 21 Ag 4.630648 6.264191 7.546471 6.233688 8.668071 6 7 8 9 10 6 C 0.000000 7 C 1.407755 0.000000 8 H 3.851339 3.417969 0.000000 9 H 2.176873 3.417989 4.162518 0.000000 10 H 3.420849 2.179380 2.509270 4.935653 0.000000 11 H 1.085512 2.179370 4.935620 2.509275 4.339696 12 H 2.171871 1.086627 4.330755 4.330791 2.524429 13 Ag 8.912899 9.548875 7.156927 7.140515 9.600366 14 Ag 6.697795 7.535083 5.944646 4.810707 8.058525 15 Ag 6.783069 7.624883 5.993783 4.869611 8.139518 16 Ag 7.294295 7.637796 4.894812 5.989084 7.339389 17 Ag 7.215836 7.547044 4.827950 5.943931 7.244903 18 Ag 9.219775 9.834210 7.549774 7.529381 9.886975 19 Ag 8.696721 8.690783 5.383141 7.800072 7.777776 20 Ag 9.071261 9.668790 7.446149 7.436223 9.724852 21 Ag 7.509757 8.651919 7.787998 5.337395 9.655139 11 12 13 14 15 11 H 0.000000 12 H 2.524454 0.000000 13 Ag 9.587611 10.635124 0.000000 14 Ag 7.226649 8.583461 3.000622 0.000000 15 Ag 7.315718 8.680582 3.010209 2.778534 0.000000 16 Ag 8.141475 8.694278 3.011090 4.020317 2.897633 17 Ag 8.063571 8.596327 2.999254 2.909028 4.016713 18 Ag 9.870765 10.888239 2.779568 4.851491 2.860413 19 Ag 9.680540 9.678039 4.233247 5.498508 5.491629 20 Ag 9.716903 10.706181 2.787001 2.855779 4.863455 21 Ag 7.725759 9.636208 4.240376 2.802659 2.807649 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778146 0.000000 18 Ag 2.861289 4.850390 0.000000 19 Ag 2.807768 2.803078 4.992541 0.000000 20 Ag 4.864547 2.855628 5.552109 4.999425 0.000000 21 Ag 5.493771 5.497900 4.996270 7.691299 5.005497 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.105410 -0.033404 -0.097679 2 7 0 -4.484864 -0.052867 -0.074388 3 6 0 -5.166788 -1.228921 -0.059520 4 6 0 -5.185771 1.112028 -0.065921 5 6 0 -6.570972 -1.282273 -0.035807 6 6 0 -6.590676 1.142662 -0.042402 7 6 0 -7.295962 -0.075579 -0.027098 8 1 0 -4.568257 -2.134846 -0.066542 9 1 0 -4.602072 2.027519 -0.077917 10 1 0 -7.074811 -2.243708 -0.024414 11 1 0 -7.110070 2.095829 -0.036194 12 1 0 -8.382398 -0.084377 -0.008735 13 47 0 2.251771 0.030471 0.075688 14 47 0 -0.051143 1.452139 1.371523 15 47 0 0.047080 1.447319 -1.405270 16 47 0 0.089324 -1.450005 -1.407106 17 47 0 -0.008933 -1.456583 1.369294 18 47 0 2.166709 0.030940 -2.702578 19 47 0 0.537496 -3.839357 -0.002221 20 47 0 1.935938 0.025029 2.844731 21 47 0 0.413607 3.850944 -0.001298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763258 0.0697069 0.0566115 Leave Link 202 at Thu Jul 17 17:10:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3218.1249700668 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 Thu Jul 17 17:10:21 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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 17:10:46 2008, MaxMem= 1009254400 cpu: 58.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 17:10:57 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 17:11:08 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30574766522 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30574766522 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 2.14D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=5.73D-04 OVMax= 8.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -1706.30575302694 Delta-E= -0.000005361721 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30575302694 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01 0.974D+00 Coeff: 0.263D-01 0.974D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=2.29D-04 DE=-5.36D-06 OVMax= 5.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.21D-06 CP: 1.00D+00 1.03D+00 E= -1706.30575254023 Delta-E= 0.000000486710 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30575302694 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.690D+00 0.346D+00 Coeff: -0.356D-01 0.690D+00 0.346D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=1.72D-04 DE= 4.87D-07 OVMax= 4.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.06D+00 4.34D-01 E= -1706.30575327138 Delta-E= -0.000000731145 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30575327138 IErMin= 4 ErrMin= 8.12D-06 ErrMax= 8.12D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.315D+00 0.193D+00 0.512D+00 Coeff: -0.209D-01 0.315D+00 0.193D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=3.27D-05 DE=-7.31D-07 OVMax= 4.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.00D-07 CP: 1.00D+00 1.06D+00 4.35D-01 7.24D-01 E= -1706.30575328770 Delta-E= -0.000000016322 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30575328770 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.474D-01 0.481D-01 0.229D+00 0.680D+00 Coeff: -0.483D-02 0.474D-01 0.481D-01 0.229D+00 0.680D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=1.45D-05 DE=-1.63D-08 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.06D+00 4.42D-01 7.45D-01 9.12D-01 E= -1706.30575328711 Delta-E= 0.000000000586 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.30575328770 IErMin= 6 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03-0.131D-01 0.465D-02 0.669D-01 0.388D+00 0.553D+00 Coeff: -0.158D-03-0.131D-01 0.465D-02 0.669D-01 0.388D+00 0.553D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.14D-06 DE= 5.86D-10 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.64D-08 CP: 1.00D+00 1.06D+00 4.49D-01 7.51D-01 9.92D-01 CP: 7.87D-01 E= -1706.30575328972 Delta-E= -0.000000002610 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30575328972 IErMin= 7 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-03-0.133D-01-0.370D-02 0.111D-01 0.134D+00 0.311D+00 Coeff-Com: 0.561D+00 Coeff: 0.525D-03-0.133D-01-0.370D-02 0.111D-01 0.134D+00 0.311D+00 Coeff: 0.561D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=1.61D-06 DE=-2.61D-09 OVMax= 5.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.06D+00 4.50D-01 7.66D-01 9.92D-01 CP: 8.15D-01 7.93D-01 E= -1706.30575329129 Delta-E= -0.000000001567 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30575329129 IErMin= 8 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.441D-02-0.215D-02-0.161D-02 0.161D-01 0.767D-01 Coeff-Com: 0.267D+00 0.648D+00 Coeff: 0.232D-03-0.441D-02-0.215D-02-0.161D-02 0.161D-01 0.767D-01 Coeff: 0.267D+00 0.648D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=7.64D-07 DE=-1.57D-09 OVMax= 3.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.06D+00 4.50D-01 7.67D-01 1.00D+00 CP: 8.29D-01 9.01D-01 9.26D-01 E= -1706.30575329189 Delta-E= -0.000000000596 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575329189 IErMin= 9 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-04-0.460D-04-0.400D-03-0.316D-02-0.169D-01-0.197D-01 Coeff-Com: 0.402D-01 0.390D+00 0.610D+00 Coeff: 0.412D-04-0.460D-04-0.400D-03-0.316D-02-0.169D-01-0.197D-01 Coeff: 0.402D-01 0.390D+00 0.610D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=2.87D-07 DE=-5.96D-10 OVMax= 1.67D-06 SCF Done: E(RB+HF-LYP) = -1706.30575329 A.U. after 9 cycles Convg = 0.9760D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864809969752D+02 PE=-1.014584032829D+04 EE= 4.434928607955D+03 Leave Link 502 at Thu Jul 17 17:17:14 2008, MaxMem= 1009254400 cpu: 1415.5 (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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 17:17:49 2008, MaxMem= 1009254400 cpu: 95.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 17:18:00 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 17:20:36 2008, MaxMem= 1009254400 cpu: 581.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.01864549D+00-3.05913326D-02 1.24259707D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008959 0.000121292 0.000055717 2 7 -0.000004536 -0.000134740 -0.000427218 3 6 0.000258414 0.000009649 0.000297693 4 6 -0.000259995 0.000009925 0.000295442 5 6 0.000037371 -0.000000349 -0.000128610 6 6 -0.000040503 -0.000002042 -0.000131862 7 6 0.000000644 0.000000598 0.000131042 8 1 -0.000027561 -0.000006214 0.000003320 9 1 0.000026846 -0.000006605 0.000002577 10 1 -0.000013238 -0.000001762 -0.000001513 11 1 0.000011501 -0.000003036 -0.000002040 12 1 -0.000001756 -0.000002900 -0.000029249 13 47 0.000010192 0.000069440 0.000096403 14 47 0.000071230 0.000124731 0.000065087 15 47 0.000037942 -0.000042990 0.000005475 16 47 -0.000061823 -0.000022105 0.000012448 17 47 -0.000054795 0.000136715 0.000075731 18 47 0.000015122 -0.000204401 -0.000097485 19 47 0.000182395 -0.000031478 -0.000054139 20 47 -0.000002875 0.000018845 -0.000128703 21 47 -0.000193535 -0.000032572 -0.000040117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427218 RMS 0.000113111 Leave Link 716 at Thu Jul 17 17:20:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294594 RMS 0.000042095 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 32 33 34 35 36 37 38 39 40 41 Trust test= 1.51D+00 RLast= 2.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00262 0.00442 0.00886 0.01118 Eigenvalues --- 0.01304 0.01667 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02065 0.02135 0.02160 0.02320 Eigenvalues --- 0.02399 0.02530 0.02625 0.02718 0.03169 Eigenvalues --- 0.03246 0.04625 0.05118 0.05635 0.05836 Eigenvalues --- 0.05930 0.06702 0.06838 0.07080 0.07137 Eigenvalues --- 0.07760 0.08291 0.08694 0.09322 0.09559 Eigenvalues --- 0.10416 0.12774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16317 0.22000 0.22074 0.23705 Eigenvalues --- 0.24998 0.35038 0.35067 0.35201 0.35232 Eigenvalues --- 0.36300 0.40793 0.42119 0.44570 0.45598 Eigenvalues --- 0.53632 0.582121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.67128678D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00625093 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00002792 RMS(Int)= 0.00001549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49688 0.00001 -0.00053 -0.00035 -0.00088 4.49600 R2 5.53706 0.00003 0.00155 -0.00065 0.00090 5.53796 R3 5.52096 0.00002 0.00384 -0.00091 0.00294 5.52390 R4 5.52182 0.00001 0.00302 -0.00138 0.00164 5.52347 R5 5.53295 0.00004 0.00232 -0.00019 0.00213 5.53508 R6 2.56916 0.00029 0.00116 -0.00047 0.00069 2.56985 R7 2.56914 0.00029 0.00116 -0.00047 0.00069 2.56983 R8 2.65582 -0.00008 -0.00048 0.00021 -0.00027 2.65555 R9 2.05189 -0.00002 -0.00011 0.00005 -0.00006 2.05183 R10 2.65589 -0.00008 -0.00048 0.00022 -0.00026 2.65562 R11 2.05187 -0.00002 -0.00011 0.00005 -0.00006 2.05181 R12 2.66029 0.00006 0.00016 -0.00007 0.00009 2.66038 R13 2.05132 -0.00001 -0.00004 0.00002 -0.00002 2.05130 R14 2.66027 0.00007 0.00017 -0.00008 0.00010 2.66037 R15 2.05132 -0.00001 -0.00004 0.00002 -0.00002 2.05130 R16 2.05343 -0.00003 -0.00017 0.00008 -0.00009 2.05334 R17 5.67035 0.00000 0.00094 0.00295 0.00390 5.67425 R18 5.68847 -0.00003 -0.00684 -0.00291 -0.00976 5.67871 R19 5.69014 -0.00004 -0.00686 -0.00297 -0.00984 5.68030 R20 5.66777 0.00000 0.00140 0.00318 0.00458 5.67235 R21 5.25262 0.00011 0.00583 0.00117 0.00700 5.25962 R22 7.99968 0.00003 0.01547 0.00513 0.02057 8.02025 R23 5.26667 -0.00001 -0.00664 0.00104 -0.00559 5.26108 R24 8.01315 0.00004 0.01629 0.00563 0.02189 8.03504 R25 5.25067 0.00005 -0.00031 0.00055 0.00023 5.25090 R26 5.49727 0.00000 -0.00535 -0.00518 -0.01055 5.48671 R27 5.39664 0.00005 -0.00110 0.00201 0.00091 5.39755 R28 5.29626 0.00012 0.00701 0.00036 0.00739 5.30365 R29 5.47573 -0.00001 0.00186 0.00550 0.00735 5.48308 R30 5.40540 0.00007 -0.00448 0.00111 -0.00335 5.40205 R31 5.30569 0.00006 0.00590 -0.00109 0.00484 5.31053 R32 5.24993 0.00005 -0.00031 0.00046 0.00014 5.25007 R33 5.40705 0.00006 -0.00476 0.00108 -0.00366 5.40339 R34 5.30591 0.00006 0.00617 -0.00110 0.00510 5.31101 R35 5.29705 0.00012 0.00654 0.00040 0.00696 5.30401 R36 5.39635 0.00005 -0.00089 0.00206 0.00117 5.39752 A1 2.34658 0.00001 0.00312 0.00140 0.00453 2.35111 A2 2.41167 -0.00001 -0.00194 -0.00192 -0.00386 2.40781 A3 2.42107 -0.00001 -0.00165 -0.00171 -0.00336 2.41771 A4 2.35618 0.00001 0.00333 0.00155 0.00488 2.36106 A5 1.51466 0.00000 -0.00134 0.00035 -0.00099 1.51367 A6 1.51382 0.00000 -0.00123 0.00042 -0.00082 1.51300 A7 2.10450 0.00006 0.00053 -0.00035 0.00017 2.10467 A8 2.10431 0.00006 0.00067 -0.00025 0.00042 2.10473 A9 2.07434 -0.00011 -0.00122 0.00060 -0.00063 2.07372 A10 2.13433 0.00001 0.00048 -0.00026 0.00023 2.13456 A11 2.03216 -0.00002 -0.00068 0.00033 -0.00035 2.03181 A12 2.11670 0.00001 0.00019 -0.00008 0.00011 2.11681 A13 2.13428 0.00001 0.00048 -0.00026 0.00022 2.13451 A14 2.03222 -0.00002 -0.00067 0.00034 -0.00033 2.03188 A15 2.11668 0.00001 0.00019 -0.00008 0.00011 2.11679 A16 2.07386 0.00004 0.00035 -0.00016 0.00018 2.07405 A17 2.09156 -0.00002 -0.00013 0.00004 -0.00009 2.09147 A18 2.11776 -0.00002 -0.00021 0.00012 -0.00009 2.11767 A19 2.07388 0.00004 0.00035 -0.00016 0.00019 2.07407 A20 2.09155 -0.00002 -0.00012 0.00003 -0.00009 2.09146 A21 2.11775 -0.00002 -0.00023 0.00013 -0.00010 2.11766 A22 2.07567 0.00001 -0.00044 0.00024 -0.00020 2.07547 A23 2.10374 0.00000 0.00023 -0.00012 0.00010 2.10384 A24 2.10378 0.00000 0.00021 -0.00012 0.00010 2.10387 A25 1.46504 0.00001 0.00041 0.00001 0.00041 1.46546 A26 1.99115 0.00002 -0.00027 0.00052 0.00023 1.99139 A27 1.70144 0.00002 -0.00206 -0.00210 -0.00416 1.69728 A28 1.46410 0.00001 0.00070 0.00018 0.00087 1.46497 A29 1.69575 0.00001 0.00034 0.00040 0.00073 1.69648 A30 1.98967 0.00003 0.00086 0.00019 0.00103 1.99070 A31 1.98988 0.00003 0.00079 0.00013 0.00091 1.99079 A32 1.69384 0.00001 0.00008 0.00025 0.00033 1.69416 A33 1.99119 0.00002 -0.00035 0.00049 0.00013 1.99132 A34 1.69894 0.00002 -0.00207 -0.00215 -0.00421 1.69473 A35 1.54016 0.00000 0.00032 0.00088 0.00118 1.54134 A36 2.99741 0.00004 0.00003 0.00066 0.00067 2.99808 A37 1.53923 0.00000 0.00053 0.00101 0.00152 1.54075 A38 1.54140 0.00002 -0.00055 -0.00077 -0.00130 1.54010 A39 2.27542 0.00003 -0.00244 -0.00207 -0.00452 2.27090 A40 1.54147 0.00002 -0.00060 -0.00084 -0.00143 1.54004 A41 1.65221 -0.00001 -0.00015 -0.00082 -0.00098 1.65123 A42 2.08649 0.00001 0.00147 0.00144 0.00289 2.08937 A43 1.88030 -0.00001 -0.00209 -0.00162 -0.00371 1.87660 A44 1.56778 0.00000 0.00089 0.00113 0.00202 1.56980 A45 2.08298 -0.00002 -0.00280 -0.00122 -0.00403 2.07895 A46 2.59256 -0.00001 0.00278 0.00146 0.00420 2.59677 A47 2.17126 -0.00002 0.00084 -0.00024 0.00062 2.17187 A48 1.65175 0.00000 0.00093 0.00038 0.00131 1.65305 A49 2.09206 0.00001 -0.00076 -0.00127 -0.00207 2.09000 A50 1.88207 0.00001 -0.00240 -0.00119 -0.00360 1.87847 A51 1.57368 0.00000 -0.00089 -0.00115 -0.00204 1.57164 A52 2.07180 0.00002 0.00329 0.00132 0.00461 2.07641 A53 2.59523 0.00001 0.00148 -0.00023 0.00120 2.59643 A54 2.15792 -0.00001 0.00702 0.00387 0.01088 2.16880 A55 1.65125 0.00000 0.00109 0.00048 0.00157 1.65282 A56 2.09127 0.00001 -0.00041 -0.00111 -0.00156 2.08971 A57 1.88412 0.00002 -0.00204 -0.00088 -0.00293 1.88119 A58 1.57201 0.00000 -0.00048 -0.00089 -0.00137 1.57064 A59 2.59231 0.00001 0.00159 -0.00006 0.00148 2.59379 A60 2.07074 0.00002 0.00343 0.00140 0.00483 2.07558 A61 2.15448 -0.00001 0.00636 0.00347 0.00982 2.16430 A62 1.65351 -0.00001 -0.00039 -0.00096 -0.00135 1.65216 A63 1.88349 -0.00001 -0.00195 -0.00156 -0.00351 1.87998 A64 2.08787 0.00001 0.00116 0.00128 0.00242 2.09029 A65 1.56971 0.00000 0.00049 0.00091 0.00139 1.57110 A66 2.59283 -0.00001 0.00244 0.00120 0.00361 2.59644 A67 2.08407 -0.00002 -0.00295 -0.00129 -0.00425 2.07983 A68 2.16649 -0.00002 0.00076 -0.00032 0.00045 2.16694 D1 -2.34229 -0.00001 0.00133 0.00175 0.00306 -2.33923 D2 0.79093 -0.00001 -0.00172 0.00088 -0.00087 0.79007 D3 2.42730 -0.00002 0.00083 0.00155 0.00240 2.42971 D4 -0.72266 -0.00003 -0.00223 0.00068 -0.00152 -0.72418 D5 0.73856 0.00002 0.00603 0.00343 0.00944 0.74799 D6 -2.41141 0.00002 0.00298 0.00256 0.00551 -2.40590 D7 -0.79454 0.00001 0.00498 0.00291 0.00792 -0.78662 D8 2.33868 0.00000 0.00193 0.00205 0.00400 2.34268 D9 3.09759 0.00003 0.00489 0.00339 0.00830 3.10588 D10 2.15262 0.00004 0.00707 0.00469 0.01179 2.16440 D11 -1.51828 0.00001 0.00761 0.00383 0.01143 -1.50685 D12 -0.00388 0.00001 0.00187 0.00236 0.00423 0.00035 D13 -0.94885 0.00002 0.00405 0.00366 0.00772 -0.94113 D14 1.66344 -0.00001 0.00459 0.00280 0.00736 1.67080 D15 3.08127 0.00003 0.00494 0.00336 0.00828 3.08955 D16 -2.26566 0.00005 0.00856 0.00455 0.01309 -2.25257 D17 1.41962 0.00002 0.00004 0.00095 0.00099 1.42062 D18 -0.00351 0.00001 0.00181 0.00230 0.00412 0.00061 D19 0.93274 0.00003 0.00543 0.00350 0.00893 0.94167 D20 -1.66516 0.00000 -0.00308 -0.00010 -0.00316 -1.66832 D21 -3.09431 -0.00003 -0.00535 -0.00360 -0.00894 -3.10325 D22 2.25307 -0.00005 -0.00900 -0.00482 -0.01380 2.23927 D23 -1.43677 -0.00002 -0.00065 -0.00126 -0.00190 -1.43868 D24 0.00386 -0.00001 -0.00186 -0.00235 -0.00421 -0.00035 D25 -0.93194 -0.00003 -0.00550 -0.00357 -0.00907 -0.94101 D26 1.66140 0.00000 0.00285 0.00000 0.00282 1.66422 D27 -3.08450 -0.00002 -0.00447 -0.00311 -0.00759 -3.09210 D28 1.53399 0.00000 -0.00688 -0.00331 -0.01019 1.52380 D29 -2.13877 -0.00004 -0.00678 -0.00449 -0.01129 -2.15006 D30 0.00352 -0.00001 -0.00182 -0.00232 -0.00413 -0.00061 D31 -1.66117 0.00002 -0.00424 -0.00252 -0.00673 -1.66790 D32 0.94925 -0.00003 -0.00414 -0.00369 -0.00783 0.94142 D33 3.13345 -0.00001 -0.00322 -0.00062 -0.00384 3.12961 D34 -0.00775 -0.00001 -0.00328 -0.00066 -0.00394 -0.01170 D35 0.00009 0.00000 -0.00023 0.00024 0.00001 0.00010 D36 -3.14112 0.00000 -0.00029 0.00020 -0.00009 -3.14121 D37 -3.13342 0.00001 0.00321 0.00063 0.00385 -3.12958 D38 0.00775 0.00001 0.00329 0.00063 0.00393 0.01167 D39 -0.00006 0.00000 0.00022 -0.00023 -0.00001 -0.00006 D40 3.14111 0.00000 0.00030 -0.00023 0.00008 3.14119 D41 -0.00005 0.00000 0.00008 -0.00012 -0.00004 -0.00009 D42 -3.14145 0.00000 0.00005 -0.00007 -0.00002 -3.14146 D43 3.14113 0.00000 0.00014 -0.00007 0.00007 3.14120 D44 -0.00026 0.00000 0.00012 -0.00003 0.00009 -0.00017 D45 -0.00001 0.00000 -0.00005 0.00009 0.00003 0.00003 D46 3.14139 0.00000 -0.00002 0.00005 0.00002 3.14142 D47 -3.14116 0.00000 -0.00014 0.00009 -0.00005 -3.14121 D48 0.00024 0.00000 -0.00011 0.00004 -0.00006 0.00018 D49 -0.00002 0.00000 0.00009 -0.00002 0.00007 0.00005 D50 -3.14148 0.00000 0.00002 0.00008 0.00009 -3.14138 D51 3.14138 0.00000 0.00011 -0.00007 0.00004 3.14142 D52 -0.00008 0.00000 0.00004 0.00003 0.00007 -0.00002 D53 0.00004 0.00000 -0.00010 0.00004 -0.00006 -0.00002 D54 3.14150 0.00000 -0.00003 -0.00006 -0.00009 3.14141 D55 -3.14135 0.00000 -0.00013 0.00008 -0.00005 -3.14141 D56 0.00011 0.00000 -0.00006 -0.00002 -0.00008 0.00003 D57 0.00378 -0.00001 -0.00182 -0.00230 -0.00412 -0.00034 D58 0.91378 0.00000 -0.00230 -0.00198 -0.00428 0.90950 D59 -0.68191 -0.00001 -0.00168 -0.00208 -0.00374 -0.68565 D60 0.00344 -0.00001 -0.00177 -0.00226 -0.00404 -0.00060 D61 0.68876 0.00001 -0.00246 -0.00290 -0.00535 0.68340 D62 -0.90554 -0.00002 -0.00212 -0.00225 -0.00438 -0.90992 D63 -0.00379 0.00001 0.00182 0.00230 0.00413 0.00034 D64 0.90541 0.00002 0.00203 0.00223 0.00426 0.90967 D65 -0.68813 -0.00001 0.00255 0.00302 0.00557 -0.68256 D66 -0.00343 0.00001 0.00177 0.00226 0.00403 0.00060 D67 -0.91262 0.00000 0.00195 0.00182 0.00378 -0.90884 D68 0.68092 0.00001 0.00156 0.00204 0.00358 0.68450 D69 -0.00007 0.00000 0.00013 0.00008 0.00021 0.00014 D70 -0.95758 0.00000 0.00288 0.00192 0.00484 -0.95275 D71 0.94454 0.00002 0.00252 0.00232 0.00481 0.94934 D72 -0.01297 0.00002 0.00526 0.00416 0.00943 -0.00354 D73 0.00008 0.00000 -0.00014 -0.00008 -0.00022 -0.00014 D74 0.32227 0.00001 -0.00610 -0.00306 -0.00921 0.31306 D75 -0.31313 -0.00001 0.00621 0.00314 0.00940 -0.30373 D76 0.00906 0.00000 0.00025 0.00016 0.00042 0.00948 D77 0.00008 0.00000 -0.00014 -0.00008 -0.00022 -0.00014 D78 -0.32115 -0.00003 0.00601 0.00335 0.00939 -0.31175 D79 0.31425 0.00002 -0.00736 -0.00425 -0.01163 0.30262 D80 -0.00697 -0.00001 -0.00121 -0.00081 -0.00202 -0.00899 D81 -0.00007 0.00000 0.00013 0.00008 0.00021 0.00014 D82 -0.94568 -0.00001 -0.00194 -0.00202 -0.00394 -0.94962 D83 0.95611 0.00001 -0.00229 -0.00161 -0.00394 0.95216 D84 0.01050 -0.00001 -0.00437 -0.00371 -0.00809 0.00241 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.036892 0.001800 NO RMS Displacement 0.006258 0.001200 NO Predicted change in Energy=-1.209939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 17:20:58 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012285 -0.061260 -0.259217 2 7 0 0.004141 -0.040699 2.119864 3 6 0 1.172195 -0.011299 2.815656 4 6 0 -1.168796 -0.043746 2.807991 5 6 0 1.209131 0.015909 4.220162 6 6 0 -1.215591 -0.017659 4.212264 7 6 0 -0.005751 0.012719 4.931489 8 1 0 2.084869 -0.009561 2.227488 9 1 0 -2.077335 -0.067229 2.213933 10 1 0 2.164564 0.039047 4.734876 11 1 0 -2.174624 -0.021014 4.720751 12 1 0 -0.009560 0.033514 6.017862 13 47 0 -0.003851 0.082601 -4.617823 14 47 0 -1.457803 1.389096 -2.338523 15 47 0 -1.436573 -1.388174 -2.423643 16 47 0 1.464863 -1.368169 -2.432993 17 47 0 1.445558 1.408691 -2.348293 18 47 0 0.015848 -2.698443 -4.508229 19 47 0 3.853008 0.054595 -2.846804 20 47 0 -0.022592 2.851500 -4.328441 21 47 0 -3.850297 -0.001156 -2.807580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379183 0.000000 3 C 3.286750 1.359904 0.000000 4 C 3.286795 1.359893 2.341229 0.000000 5 C 4.637158 2.422078 1.405256 2.766284 0.000000 6 C 4.637211 2.422069 2.766239 1.405296 2.424967 7 C 5.191264 2.812150 2.421752 2.421799 1.407812 8 H 3.237588 2.083742 1.085780 3.305222 2.176767 9 H 3.237748 2.083770 3.305245 1.085771 3.851328 10 H 5.439056 3.392945 2.161189 3.851108 1.085503 11 H 5.439142 3.392937 3.851062 2.161217 3.420782 12 H 6.277832 3.898729 3.413602 3.413660 2.171922 13 Ag 4.361010 6.738819 7.526520 7.517697 8.921085 14 Ag 2.930564 4.904978 5.953448 5.350062 7.212110 15 Ag 2.923120 4.953261 6.012629 5.408251 7.287753 16 Ag 2.922892 4.962296 5.429094 6.013166 6.800408 17 Ag 2.929039 4.913537 5.362599 5.960846 6.718657 18 Ag 5.000886 7.141103 7.886519 7.872603 9.218267 19 Ag 4.632514 6.284158 6.265345 7.563391 7.545435 20 Ag 5.004395 7.067260 7.788533 7.786199 9.090453 21 Ag 4.627884 6.256034 7.539649 6.223093 8.659519 6 7 8 9 10 6 C 0.000000 7 C 1.407807 0.000000 8 H 3.851290 3.418013 0.000000 9 H 2.176785 3.418036 4.162626 0.000000 10 H 3.420787 2.179361 2.509125 4.935601 0.000000 11 H 1.085502 2.179348 4.935562 2.509131 4.339627 12 H 2.171937 1.086579 4.330754 4.330788 2.524461 13 Ag 8.913406 9.549568 7.157480 7.141055 9.600880 14 Ag 6.704509 7.540288 5.946026 4.819705 8.060840 15 Ag 6.779558 7.622842 5.994510 4.864419 8.139382 16 Ag 7.291650 7.635781 4.893905 5.986111 7.338132 17 Ag 7.221988 7.553163 4.833005 5.950044 7.250116 18 Ag 9.205980 9.821362 7.541937 7.516127 9.876529 19 Ag 8.690590 8.682949 5.373906 7.797106 7.767428 20 Ag 9.088397 9.685312 7.457028 7.452758 9.738442 21 Ag 7.498011 8.641407 7.783198 5.325725 9.647218 11 12 13 14 15 11 H 0.000000 12 H 2.524474 0.000000 13 Ag 9.588115 10.635800 0.000000 14 Ag 7.234334 8.588608 3.002684 0.000000 15 Ag 7.311375 8.678512 3.005046 2.778655 0.000000 16 Ag 8.138596 8.692272 3.005884 4.019130 2.901521 17 Ag 8.069769 8.602386 3.001677 2.903444 4.016817 18 Ag 9.856007 10.874872 2.783272 4.856670 2.858642 19 Ag 9.675017 9.669653 4.244132 5.499450 5.499120 20 Ag 9.735012 10.723209 2.784043 2.856262 4.858234 21 Ag 7.712590 9.625014 4.251958 2.806572 2.810212 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778218 0.000000 18 Ag 2.859350 4.855713 0.000000 19 Ag 2.810468 2.806760 5.006331 0.000000 20 Ag 4.859100 2.856247 5.552987 5.003818 0.000000 21 Ag 5.500906 5.499518 5.011452 7.703607 5.010189 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.104014 -0.035942 -0.087024 2 7 0 -4.483030 -0.057481 -0.068764 3 6 0 -5.164290 -1.234270 -0.048986 4 6 0 -5.185665 1.106816 -0.063527 5 6 0 -6.568254 -1.288840 -0.023456 6 6 0 -6.590434 1.135979 -0.038477 7 6 0 -7.294608 -0.082891 -0.018064 8 1 0 -4.564837 -2.139561 -0.053643 9 1 0 -4.602913 2.022810 -0.079472 10 1 0 -7.071085 -2.250736 -0.008135 11 1 0 -7.110787 2.088626 -0.035004 12 1 0 -8.380963 -0.092722 0.001681 13 47 0 2.253925 0.033180 0.061284 14 47 0 -0.044426 1.448687 1.376593 15 47 0 0.043445 1.449783 -1.400672 16 47 0 0.088804 -1.451383 -1.402841 17 47 0 0.001378 -1.454394 1.374000 18 47 0 2.147082 0.033418 -2.719937 19 47 0 0.530959 -3.845033 0.002032 20 47 0 1.961846 0.027125 2.829957 21 47 0 0.396136 3.857394 0.005140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762063 0.0697138 0.0565610 Leave Link 202 at Thu Jul 17 17:21:09 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3090761688 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 Thu Jul 17 17:21:20 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= 42538 LenC2= 6829 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 17:21:46 2008, MaxMem= 1009254400 cpu: 58.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 17:21:57 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.7726263732 Leave Link 401 at Thu Jul 17 17:22:25 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30568828309 DIIS: error= 4.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30568828309 IErMin= 1 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.73D-03 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.58D-05 CP: 1.00D+00 E= -1706.30575287447 Delta-E= -0.000064591374 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30575287447 IErMin= 2 ErrMin= 6.25D-05 ErrMax= 6.25D-05 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.103D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=5.30D-04 DE=-6.46D-05 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 1.06D+00 E= -1706.30575003385 Delta-E= 0.000002840615 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30575287447 IErMin= 2 ErrMin= 6.25D-05 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 7.60D-07 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: -0.429D-01 0.701D+00 0.341D+00 Coeff-En: 0.000D+00 0.705D+00 0.295D+00 Coeff: -0.213D-01 0.703D+00 0.318D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=3.75D-04 DE= 2.84D-06 OVMax= 1.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.17D-06 CP: 1.00D+00 1.08D+00 4.61D-01 E= -1706.30575487776 Delta-E= -0.000004843907 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30575487776 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.273D+00 0.162D+00 0.586D+00 Coeff: -0.214D-01 0.273D+00 0.162D+00 0.586D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=9.43D-05 DE=-4.84D-06 OVMax= 1.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.08D+00 4.35D-01 7.44D-01 E= -1706.30575496211 Delta-E= -0.000000084350 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30575496211 IErMin= 5 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.397D-01 0.442D-01 0.285D+00 0.636D+00 Coeff: -0.493D-02 0.397D-01 0.442D-01 0.285D+00 0.636D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.46D-05 DE=-8.44D-08 OVMax= 7.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 1.00D+00 1.08D+00 4.53D-01 7.61D-01 9.16D-01 E= -1706.30575497621 Delta-E= -0.000000014099 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30575497621 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-04-0.153D-01 0.504D-02 0.896D-01 0.366D+00 0.554D+00 Coeff: 0.545D-04-0.153D-01 0.504D-02 0.896D-01 0.366D+00 0.554D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=1.22D-05 DE=-1.41D-08 OVMax= 2.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.08D+00 4.57D-01 7.76D-01 9.78D-01 CP: 7.61D-01 E= -1706.30575497944 Delta-E= -0.000000003233 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30575497944 IErMin= 7 ErrMin= 8.35D-07 ErrMax= 8.35D-07 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.126D-01-0.254D-02 0.184D-01 0.125D+00 0.301D+00 Coeff-Com: 0.570D+00 Coeff: 0.565D-03-0.126D-01-0.254D-02 0.184D-01 0.125D+00 0.301D+00 Coeff: 0.570D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=3.65D-06 DE=-3.23D-09 OVMax= 1.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.08D+00 4.59D-01 7.88D-01 9.77D-01 CP: 7.93D-01 8.65D-01 E= -1706.30575497995 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30575497995 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.280D-02-0.115D-02-0.242D-02 0.374D-02 0.434D-01 Coeff-Com: 0.221D+00 0.738D+00 Coeff: 0.180D-03-0.280D-02-0.115D-02-0.242D-02 0.374D-02 0.434D-01 Coeff: 0.221D+00 0.738D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.98D-06 DE=-5.09D-10 OVMax= 1.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.08D+00 4.58D-01 7.90D-01 9.87D-01 CP: 8.11D-01 9.62D-01 9.73D-01 E= -1706.30575497875 Delta-E= 0.000000001200 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30575497995 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 4.46D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04 0.225D-03-0.505D-04-0.441D-02-0.166D-01-0.223D-01 Coeff-Com: 0.380D-01 0.429D+00 0.577D+00 Coeff: 0.256D-04 0.225D-03-0.505D-04-0.441D-02-0.166D-01-0.223D-01 Coeff: 0.380D-01 0.429D+00 0.577D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=8.30D-07 DE= 1.20D-09 OVMax= 4.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.08D+00 4.59D-01 7.89D-01 9.91D-01 CP: 8.22D-01 9.88D-01 1.08D+00 7.71D-01 E= -1706.30575497643 Delta-E= 0.000000002316 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30575497995 IErMin=10 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 4.99D-13 BMatP= 4.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.585D-03 0.175D-03-0.216D-02-0.108D-01-0.211D-01 Coeff-Com: -0.115D-01 0.138D+00 0.320D+00 0.587D+00 Coeff: -0.122D-04 0.585D-03 0.175D-03-0.216D-02-0.108D-01-0.211D-01 Coeff: -0.115D-01 0.138D+00 0.320D+00 0.587D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.31D-07 DE= 2.32D-09 OVMax= 1.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.08D+00 4.59D-01 7.89D-01 9.92D-01 CP: 8.25D-01 1.00D+00 1.11D+00 8.75D-01 7.34D-01 E= -1706.30575497933 Delta-E= -0.000000002900 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.30575497995 IErMin=11 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 4.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.384D-03 0.141D-03-0.487D-03-0.413D-02-0.106D-01 Coeff-Com: -0.177D-01 0.145D-02 0.103D+00 0.406D+00 0.522D+00 Coeff: -0.157D-04 0.384D-03 0.141D-03-0.487D-03-0.413D-02-0.106D-01 Coeff: -0.177D-01 0.145D-02 0.103D+00 0.406D+00 0.522D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=1.26D-07 DE=-2.90D-09 OVMax= 7.07D-07 SCF Done: E(RB+HF-LYP) = -1706.30575498 A.U. after 11 cycles Convg = 0.4875D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793466220D+02 PE=-1.014420346666D+04 EE= 4.434109288891D+03 Leave Link 502 at Thu Jul 17 17:29:43 2008, MaxMem= 1009254400 cpu: 1703.1 (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= 42538 LenC2= 6829 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 17:30:17 2008, MaxMem= 1009254400 cpu: 95.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 17:30:28 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 17:33:05 2008, MaxMem= 1009254400 cpu: 583.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.01622334D+00-3.35702522D-02 7.56223307D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000011331 0.000173834 -0.000067541 2 7 -0.000005686 -0.000073156 -0.000005821 3 6 0.000031220 -0.000017873 0.000007571 4 6 -0.000031519 -0.000008990 0.000005192 5 6 0.000009175 -0.000000706 -0.000003916 6 6 -0.000011219 -0.000002214 -0.000003847 7 6 -0.000001413 -0.000000358 0.000003267 8 1 -0.000001508 0.000001053 0.000003958 9 1 0.000000360 -0.000000290 0.000003027 10 1 -0.000003862 -0.000001015 0.000001789 11 1 0.000001464 -0.000002481 0.000000478 12 1 -0.000001543 -0.000004302 -0.000001124 13 47 0.000013446 -0.000113010 0.000022994 14 47 -0.000171824 -0.000026338 0.000085223 15 47 -0.000094938 0.000032478 0.000116738 16 47 0.000079184 0.000052295 0.000115142 17 47 0.000174354 -0.000016113 0.000097568 18 47 0.000011152 -0.000048272 -0.000181474 19 47 -0.000139877 -0.000054380 -0.000034349 20 47 -0.000001431 0.000158445 -0.000139975 21 47 0.000133134 -0.000048608 -0.000024900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181474 RMS 0.000069546 Leave Link 716 at Thu Jul 17 17:33:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099743 RMS 0.000023024 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 32 33 34 35 36 37 38 39 40 41 42 Trust test= 1.39D+00 RLast= 6.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00260 0.00447 0.00868 0.01038 Eigenvalues --- 0.01302 0.01663 0.01999 0.02000 0.02003 Eigenvalues --- 0.02006 0.02065 0.02135 0.02160 0.02212 Eigenvalues --- 0.02346 0.02526 0.02609 0.02702 0.03163 Eigenvalues --- 0.03230 0.04965 0.05359 0.05645 0.05869 Eigenvalues --- 0.05933 0.06689 0.06841 0.07085 0.07093 Eigenvalues --- 0.07756 0.08331 0.08693 0.09322 0.09579 Eigenvalues --- 0.10420 0.12788 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16319 0.22000 0.22079 0.23803 Eigenvalues --- 0.24997 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36300 0.40793 0.42135 0.44570 0.45637 Eigenvalues --- 0.53631 0.584121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.52113741D-06. Quartic linear search produced a step of -0.41156. Iteration 1 RMS(Cart)= 0.00360422 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49600 0.00001 0.00036 0.00023 0.00059 4.49659 R2 5.53796 0.00000 -0.00037 0.00153 0.00116 5.53912 R3 5.52390 -0.00002 -0.00121 -0.00076 -0.00197 5.52192 R4 5.52347 -0.00002 -0.00068 -0.00080 -0.00148 5.52198 R5 5.53508 0.00000 -0.00088 0.00143 0.00056 5.53564 R6 2.56985 0.00003 -0.00028 0.00034 0.00006 2.56990 R7 2.56983 0.00003 -0.00028 0.00034 0.00006 2.56988 R8 2.65555 0.00000 0.00011 -0.00013 -0.00002 2.65553 R9 2.05183 0.00000 0.00002 -0.00002 0.00000 2.05183 R10 2.65562 0.00000 0.00011 -0.00013 -0.00002 2.65561 R11 2.05181 0.00000 0.00003 -0.00002 0.00001 2.05182 R12 2.66038 0.00001 -0.00004 0.00005 0.00001 2.66039 R13 2.05130 0.00000 0.00001 -0.00001 0.00000 2.05130 R14 2.66037 0.00001 -0.00004 0.00005 0.00001 2.66038 R15 2.05130 0.00000 0.00001 -0.00001 0.00000 2.05130 R16 2.05334 0.00000 0.00004 -0.00004 0.00000 2.05333 R17 5.67425 0.00003 -0.00160 -0.00179 -0.00339 5.67086 R18 5.67871 0.00002 0.00402 -0.00127 0.00275 5.68146 R19 5.68030 0.00001 0.00405 -0.00135 0.00270 5.68300 R20 5.67235 0.00003 -0.00188 -0.00179 -0.00367 5.66867 R21 5.25962 -0.00003 -0.00288 0.00167 -0.00121 5.25841 R22 8.02025 -0.00006 -0.00847 -0.00718 -0.01564 8.00460 R23 5.26108 0.00007 0.00230 0.00060 0.00289 5.26397 R24 8.03504 -0.00005 -0.00901 -0.00708 -0.01609 8.01895 R25 5.25090 0.00002 -0.00009 0.00168 0.00158 5.25248 R26 5.48671 0.00006 0.00434 0.00192 0.00627 5.49298 R27 5.39755 0.00009 -0.00038 0.00056 0.00019 5.39774 R28 5.30365 -0.00001 -0.00304 0.00143 -0.00161 5.30204 R29 5.48308 0.00000 -0.00302 -0.00081 -0.00383 5.47925 R30 5.40205 0.00010 0.00138 0.00129 0.00267 5.40472 R31 5.31053 -0.00008 -0.00199 0.00045 -0.00154 5.30899 R32 5.25007 0.00002 -0.00006 0.00167 0.00161 5.25168 R33 5.40339 0.00009 0.00151 0.00119 0.00270 5.40609 R34 5.31101 -0.00009 -0.00210 0.00041 -0.00169 5.30933 R35 5.30401 -0.00001 -0.00286 0.00140 -0.00146 5.30255 R36 5.39752 0.00009 -0.00048 0.00060 0.00012 5.39764 A1 2.35111 0.00001 -0.00186 0.00044 -0.00142 2.34969 A2 2.40781 -0.00002 0.00159 -0.00066 0.00093 2.40874 A3 2.41771 -0.00002 0.00138 -0.00067 0.00072 2.41843 A4 2.36106 0.00001 -0.00201 0.00043 -0.00157 2.35948 A5 1.51367 0.00001 0.00041 0.00026 0.00067 1.51434 A6 1.51300 0.00001 0.00034 0.00028 0.00061 1.51362 A7 2.10467 0.00000 -0.00007 0.00015 0.00008 2.10476 A8 2.10473 0.00000 -0.00017 0.00013 -0.00004 2.10469 A9 2.07372 0.00000 0.00026 -0.00029 -0.00003 2.07369 A10 2.13456 -0.00001 -0.00009 0.00010 0.00001 2.13457 A11 2.03181 0.00001 0.00014 -0.00015 0.00000 2.03181 A12 2.11681 0.00000 -0.00005 0.00005 0.00000 2.11681 A13 2.13451 -0.00001 -0.00009 0.00010 0.00001 2.13452 A14 2.03188 0.00001 0.00014 -0.00015 -0.00001 2.03188 A15 2.11679 0.00000 -0.00004 0.00005 0.00000 2.11679 A16 2.07405 0.00000 -0.00008 0.00008 0.00000 2.07405 A17 2.09147 0.00000 0.00004 -0.00003 0.00001 2.09148 A18 2.11767 0.00000 0.00004 -0.00005 -0.00001 2.11765 A19 2.07407 0.00000 -0.00008 0.00008 0.00000 2.07407 A20 2.09146 0.00000 0.00004 -0.00003 0.00001 2.09147 A21 2.11766 0.00000 0.00004 -0.00005 -0.00001 2.11764 A22 2.07547 0.00001 0.00008 -0.00008 0.00001 2.07548 A23 2.10384 0.00000 -0.00004 0.00004 0.00000 2.10384 A24 2.10387 0.00000 -0.00004 0.00004 0.00000 2.10387 A25 1.46546 0.00000 -0.00017 0.00086 0.00069 1.46615 A26 1.99139 0.00002 -0.00010 0.00091 0.00082 1.99220 A27 1.69728 0.00001 0.00171 0.00197 0.00369 1.70097 A28 1.46497 0.00000 -0.00036 0.00086 0.00050 1.46547 A29 1.69648 -0.00001 -0.00030 0.00134 0.00104 1.69752 A30 1.99070 0.00001 -0.00042 0.00089 0.00046 1.99116 A31 1.99079 0.00001 -0.00037 0.00090 0.00052 1.99132 A32 1.69416 -0.00001 -0.00013 0.00134 0.00121 1.69537 A33 1.99132 0.00002 -0.00005 0.00090 0.00085 1.99217 A34 1.69473 0.00001 0.00173 0.00197 0.00370 1.69843 A35 1.54134 0.00000 -0.00048 0.00007 -0.00042 1.54092 A36 2.99808 0.00004 -0.00028 0.00136 0.00109 2.99916 A37 1.54075 0.00000 -0.00063 0.00008 -0.00055 1.54020 A38 1.54010 0.00002 0.00054 0.00071 0.00124 1.54134 A39 2.27090 0.00000 0.00186 0.00309 0.00496 2.27585 A40 1.54004 0.00002 0.00059 0.00070 0.00128 1.54132 A41 1.65123 -0.00001 0.00040 -0.00074 -0.00034 1.65089 A42 2.08937 0.00000 -0.00119 -0.00020 -0.00138 2.08799 A43 1.87660 -0.00001 0.00153 0.00090 0.00243 1.87902 A44 1.56980 0.00000 -0.00083 -0.00026 -0.00109 1.56871 A45 2.07895 0.00000 0.00166 0.00004 0.00170 2.08065 A46 2.59677 -0.00002 -0.00173 -0.00122 -0.00296 2.59381 A47 2.17187 0.00000 -0.00025 -0.00170 -0.00195 2.16992 A48 1.65305 -0.00001 -0.00054 -0.00041 -0.00094 1.65211 A49 2.09000 0.00001 0.00085 0.00021 0.00106 2.09106 A50 1.87847 0.00001 0.00148 0.00173 0.00322 1.88168 A51 1.57164 0.00000 0.00084 0.00026 0.00109 1.57274 A52 2.07641 -0.00001 -0.00190 0.00000 -0.00190 2.07451 A53 2.59643 0.00001 -0.00049 -0.00043 -0.00093 2.59550 A54 2.16880 -0.00003 -0.00448 -0.00247 -0.00695 2.16185 A55 1.65282 0.00000 -0.00065 -0.00038 -0.00103 1.65180 A56 2.08971 0.00001 0.00064 0.00025 0.00090 2.09061 A57 1.88119 0.00001 0.00120 0.00170 0.00291 1.88410 A58 1.57064 0.00001 0.00057 0.00026 0.00083 1.57147 A59 2.59379 0.00001 -0.00061 -0.00044 -0.00105 2.59274 A60 2.07558 -0.00001 -0.00199 0.00003 -0.00196 2.07361 A61 2.16430 -0.00003 -0.00404 -0.00247 -0.00651 2.15779 A62 1.65216 -0.00001 0.00056 -0.00073 -0.00017 1.65199 A63 1.87998 -0.00001 0.00145 0.00088 0.00232 1.88230 A64 2.09029 0.00000 -0.00100 -0.00018 -0.00117 2.08913 A65 1.57110 -0.00001 -0.00057 -0.00026 -0.00083 1.57027 A66 2.59644 -0.00003 -0.00149 -0.00125 -0.00275 2.59370 A67 2.07983 0.00000 0.00175 0.00002 0.00177 2.08160 A68 2.16694 0.00000 -0.00019 -0.00170 -0.00189 2.16505 D1 -2.33923 -0.00003 -0.00126 -0.00254 -0.00379 -2.34302 D2 0.79007 -0.00002 0.00036 -0.00261 -0.00225 0.78782 D3 2.42971 -0.00003 -0.00099 -0.00286 -0.00386 2.42585 D4 -0.72418 -0.00002 0.00063 -0.00294 -0.00232 -0.72650 D5 0.74799 0.00002 -0.00388 -0.00118 -0.00506 0.74293 D6 -2.40590 0.00003 -0.00227 -0.00126 -0.00352 -2.40942 D7 -0.78662 0.00002 -0.00326 -0.00151 -0.00478 -0.79140 D8 2.34268 0.00002 -0.00165 -0.00159 -0.00324 2.33943 D9 3.10588 0.00003 -0.00342 0.00075 -0.00267 3.10322 D10 2.16440 0.00003 -0.00485 0.00086 -0.00400 2.16040 D11 -1.50685 0.00001 -0.00470 -0.00129 -0.00600 -1.51285 D12 0.00035 0.00000 -0.00174 -0.00012 -0.00185 -0.00151 D13 -0.94113 0.00000 -0.00318 -0.00001 -0.00319 -0.94432 D14 1.67080 -0.00002 -0.00303 -0.00216 -0.00519 1.66561 D15 3.08955 0.00003 -0.00341 0.00088 -0.00252 3.08703 D16 -2.25257 0.00001 -0.00539 0.00098 -0.00440 -2.25697 D17 1.42062 0.00003 -0.00041 0.00263 0.00223 1.42285 D18 0.00061 0.00000 -0.00170 -0.00009 -0.00179 -0.00118 D19 0.94167 -0.00003 -0.00368 0.00001 -0.00366 0.93801 D20 -1.66832 0.00000 0.00130 0.00166 0.00296 -1.66536 D21 -3.10325 -0.00003 0.00368 -0.00086 0.00281 -3.10044 D22 2.23927 -0.00001 0.00568 -0.00099 0.00469 2.24396 D23 -1.43868 -0.00003 0.00078 -0.00261 -0.00184 -1.44051 D24 -0.00035 0.00000 0.00173 0.00012 0.00185 0.00150 D25 -0.94101 0.00002 0.00373 -0.00001 0.00372 -0.93729 D26 1.66422 0.00000 -0.00116 -0.00163 -0.00280 1.66143 D27 -3.09210 -0.00003 0.00313 -0.00077 0.00236 -3.08974 D28 1.52380 0.00000 0.00420 0.00129 0.00550 1.52929 D29 -2.15006 -0.00003 0.00465 -0.00088 0.00378 -2.14629 D30 -0.00061 0.00000 0.00170 0.00009 0.00179 0.00118 D31 -1.66790 0.00003 0.00277 0.00216 0.00493 -1.66298 D32 0.94142 0.00000 0.00322 -0.00001 0.00321 0.94463 D33 3.12961 0.00000 0.00158 -0.00022 0.00136 3.13097 D34 -0.01170 0.00000 0.00162 -0.00022 0.00140 -0.01030 D35 0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00005 D36 -3.14121 0.00000 0.00004 -0.00015 -0.00011 -3.14132 D37 -3.12958 0.00000 -0.00158 0.00021 -0.00137 -3.13095 D38 0.01167 0.00000 -0.00162 0.00023 -0.00139 0.01028 D39 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D40 3.14119 0.00000 -0.00003 0.00015 0.00012 3.14131 D41 -0.00009 0.00000 0.00002 0.00006 0.00008 -0.00001 D42 -3.14146 0.00000 0.00001 0.00003 0.00004 -3.14142 D43 3.14120 0.00000 -0.00003 0.00006 0.00004 3.14124 D44 -0.00017 0.00000 -0.00004 0.00003 0.00000 -0.00017 D45 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 D46 3.14142 0.00000 -0.00001 -0.00002 -0.00003 3.14138 D47 -3.14121 0.00000 0.00002 -0.00006 -0.00004 -3.14125 D48 0.00018 0.00000 0.00003 -0.00004 -0.00001 0.00017 D49 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00006 D50 -3.14138 0.00000 -0.00004 -0.00002 -0.00006 -3.14145 D51 3.14142 0.00000 -0.00002 0.00006 0.00005 3.14146 D52 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 D53 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 D54 3.14141 0.00000 0.00004 0.00002 0.00005 3.14147 D55 -3.14141 0.00000 0.00002 -0.00006 -0.00004 -3.14145 D56 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00005 D57 -0.00034 0.00000 0.00169 0.00011 0.00181 0.00147 D58 0.90950 0.00002 0.00176 0.00054 0.00231 0.91180 D59 -0.68565 0.00001 0.00154 -0.00054 0.00099 -0.68466 D60 -0.00060 0.00000 0.00166 0.00009 0.00175 0.00116 D61 0.68340 0.00001 0.00220 0.00113 0.00334 0.68674 D62 -0.90992 -0.00001 0.00180 -0.00037 0.00143 -0.90849 D63 0.00034 0.00000 -0.00170 -0.00011 -0.00181 -0.00147 D64 0.90967 0.00001 -0.00175 0.00034 -0.00142 0.90826 D65 -0.68256 -0.00001 -0.00229 -0.00115 -0.00344 -0.68600 D66 0.00060 0.00000 -0.00166 -0.00009 -0.00175 -0.00115 D67 -0.90884 -0.00002 -0.00155 -0.00053 -0.00209 -0.91093 D68 0.68450 -0.00001 -0.00147 0.00056 -0.00091 0.68359 D69 0.00014 0.00000 -0.00009 -0.00002 -0.00010 0.00003 D70 -0.95275 -0.00002 -0.00199 -0.00044 -0.00244 -0.95519 D71 0.94934 0.00000 -0.00198 -0.00038 -0.00235 0.94699 D72 -0.00354 -0.00002 -0.00388 -0.00080 -0.00469 -0.00823 D73 -0.00014 0.00000 0.00009 0.00002 0.00011 -0.00004 D74 0.31306 0.00000 0.00379 0.00365 0.00743 0.32049 D75 -0.30373 0.00000 -0.00387 -0.00363 -0.00749 -0.31122 D76 0.00948 0.00000 -0.00017 0.00000 -0.00017 0.00931 D77 -0.00014 0.00000 0.00009 0.00002 0.00011 -0.00004 D78 -0.31175 -0.00002 -0.00387 -0.00406 -0.00792 -0.31967 D79 0.30262 0.00002 0.00479 0.00416 0.00894 0.31156 D80 -0.00899 0.00000 0.00083 0.00008 0.00091 -0.00808 D81 0.00014 0.00000 -0.00009 -0.00002 -0.00010 0.00003 D82 -0.94962 0.00000 0.00162 0.00035 0.00197 -0.94765 D83 0.95216 0.00002 0.00162 0.00044 0.00207 0.95423 D84 0.00241 0.00002 0.00333 0.00081 0.00414 0.00654 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021733 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-2.067479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 17:33:27 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012170 -0.063523 -0.258544 2 7 0 0.004162 -0.039943 2.120821 3 6 0 1.172294 -0.013591 2.816662 4 6 0 -1.168806 -0.039986 2.808963 5 6 0 1.209269 0.013640 4.221159 6 6 0 -1.215548 -0.013669 4.213225 7 6 0 -0.005636 0.013649 4.932467 8 1 0 2.084987 -0.014296 2.228516 9 1 0 -2.077398 -0.061213 2.214896 10 1 0 2.164743 0.034314 4.735902 11 1 0 -2.174586 -0.014542 4.721711 12 1 0 -0.009410 0.034488 6.018838 13 47 0 -0.003840 0.085511 -4.615406 14 47 0 -1.461060 1.385956 -2.337099 15 47 0 -1.434137 -1.392101 -2.422244 16 47 0 1.465254 -1.369345 -2.431582 17 47 0 1.445600 1.408353 -2.346570 18 47 0 0.018442 -2.695152 -4.513175 19 47 0 3.849707 0.054396 -2.857094 20 47 0 -0.025366 2.855461 -4.321573 21 47 0 -3.847155 -0.009145 -2.819080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379496 0.000000 3 C 3.287138 1.359934 0.000000 4 C 3.287075 1.359924 2.341262 0.000000 5 C 4.637536 2.422101 1.405248 2.766300 0.000000 6 C 4.637509 2.422093 2.766257 1.405286 2.424984 7 C 5.191615 2.812173 2.421754 2.421799 1.407819 8 H 3.237971 2.083767 1.085782 3.305261 2.176761 9 H 3.237932 2.083794 3.305283 1.085774 3.851348 10 H 5.439451 3.392973 2.161187 3.851125 1.085503 11 H 5.439416 3.392966 3.851081 2.161214 3.420793 12 H 6.278184 3.898750 3.413600 3.413655 2.171926 13 Ag 4.359440 6.737400 7.525207 7.516259 8.919735 14 Ag 2.931175 4.904398 5.954371 5.347960 7.212812 15 Ag 2.922075 4.953431 6.011648 5.409634 7.286873 16 Ag 2.922108 4.962507 5.428440 6.014048 6.799790 17 Ag 2.929334 4.912524 5.362424 5.959222 6.718344 18 Ag 5.002738 7.145645 7.889782 7.878652 9.221942 19 Ag 4.636061 6.291006 6.274127 7.569583 7.554816 20 Ag 5.003007 7.063192 7.785900 7.780464 9.087273 21 Ag 4.631813 6.263882 7.546952 6.232926 8.667924 6 7 8 9 10 6 C 0.000000 7 C 1.407814 0.000000 8 H 3.851311 3.418016 0.000000 9 H 2.176779 3.418039 4.162672 0.000000 10 H 3.420798 2.179360 2.509125 4.935621 0.000000 11 H 1.085502 2.179348 4.935583 2.509133 4.339627 12 H 2.171941 1.086577 4.330752 4.330786 2.524453 13 Ag 8.911946 9.548143 7.156286 7.139621 9.599600 14 Ag 6.702683 7.539765 5.948108 4.816101 8.062302 15 Ag 6.780657 7.622895 5.992675 4.867044 8.137915 16 Ag 7.292325 7.635797 4.892519 5.987600 7.337054 17 Ag 7.220441 7.552196 4.833649 5.947950 7.250280 18 Ag 9.212119 9.826410 7.543739 7.523106 9.879373 19 Ag 8.697750 8.691524 5.383529 7.801861 7.777731 20 Ag 9.082467 9.680575 7.456055 7.446022 9.736184 21 Ag 7.508574 8.651258 7.789002 5.336259 9.655183 11 12 13 14 15 11 H 0.000000 12 H 2.524466 0.000000 13 Ag 9.586653 10.634367 0.000000 14 Ag 7.231688 8.588098 3.000888 0.000000 15 Ag 7.313141 8.678529 3.006501 2.779493 0.000000 16 Ag 8.139627 8.692236 3.007313 4.020438 2.899495 17 Ag 8.067898 8.601430 2.999733 2.906761 4.017606 18 Ag 9.862969 10.880027 2.782631 4.855891 2.860056 19 Ag 9.681692 9.678602 4.235854 5.499790 5.495495 20 Ag 9.728158 10.718313 2.785573 2.856361 4.861468 21 Ag 7.724057 9.635299 4.243444 2.805720 2.809395 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779068 0.000000 18 Ag 2.860779 4.854864 0.000000 19 Ag 2.809576 2.805988 4.998121 0.000000 20 Ag 4.862406 2.856308 5.554091 5.000685 0.000000 21 Ag 5.497452 5.499620 5.002742 7.697218 5.006947 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.105567 -0.034786 -0.089735 2 7 0 -4.484891 -0.055312 -0.069793 3 6 0 -5.166794 -1.231829 -0.054337 4 6 0 -5.186966 1.109337 -0.061053 5 6 0 -6.570788 -1.285755 -0.029605 6 6 0 -6.591722 1.139129 -0.036530 7 6 0 -7.296528 -0.079449 -0.020496 8 1 0 -4.567808 -2.137414 -0.061794 9 1 0 -4.603743 2.025086 -0.073721 10 1 0 -7.074133 -2.247431 -0.017759 11 1 0 -7.111604 2.092017 -0.030138 12 1 0 -8.382896 -0.088789 -0.001318 13 47 0 2.250573 0.031853 0.066211 14 47 0 -0.046837 1.450838 1.375303 15 47 0 0.042670 1.448320 -1.402747 16 47 0 0.086539 -1.450843 -1.404333 17 47 0 -0.002747 -1.455588 1.373296 18 47 0 2.152664 0.031766 -2.714697 19 47 0 0.538373 -3.841962 -0.000013 20 47 0 1.952470 0.026558 2.835782 21 47 0 0.408696 3.854164 0.001048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762492 0.0696899 0.0565828 Leave Link 202 at Thu Jul 17 17:33:38 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.4341028095 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 Thu Jul 17 17:33:49 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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 17:34:14 2008, MaxMem= 1009254400 cpu: 58.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 17:34:25 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4953750644 Leave Link 401 at Thu Jul 17 17:34:53 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30572839003 DIIS: error= 4.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30572839003 IErMin= 1 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-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= 0.061 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=1.17D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.91D-05 CP: 1.00D+00 E= -1706.30575704437 Delta-E= -0.000028654338 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30575704437 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 5.99D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.105D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=4.04D-04 DE=-2.87D-05 OVMax= 9.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.06D+00 E= -1706.30575601584 Delta-E= 0.000001028527 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30575704437 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 8.20D-05 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.715D+00 0.342D+00 Coeff: -0.566D-01 0.715D+00 0.342D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=3.07D-04 DE= 1.03D-06 OVMax= 7.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 1.07D+00 3.98D-01 E= -1706.30575783312 Delta-E= -0.000001817280 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30575783312 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.273D+00 0.178D+00 0.573D+00 Coeff: -0.247D-01 0.273D+00 0.178D+00 0.573D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=5.85D-05 DE=-1.82D-06 OVMax= 8.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.08D+00 3.95D-01 7.48D-01 E= -1706.30575786300 Delta-E= -0.000000029877 Rises=F Damp=F DIIS: error= 8.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30575786300 IErMin= 5 ErrMin= 8.57D-06 ErrMax= 8.57D-06 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.532D-01 0.632D-01 0.359D+00 0.531D+00 Coeff: -0.609D-02 0.532D-01 0.632D-01 0.359D+00 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=2.84D-05 DE=-2.99D-08 OVMax= 4.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 1.08D+00 4.11D-01 7.70D-01 8.07D-01 E= -1706.30575787062 Delta-E= -0.000000007624 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30575787062 IErMin= 6 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 7.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-04-0.854D-02 0.143D-01 0.134D+00 0.317D+00 0.544D+00 Coeff: -0.912D-04-0.854D-02 0.143D-01 0.134D+00 0.317D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=8.58D-06 DE=-7.62D-09 OVMax= 1.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.08D+00 4.19D-01 7.93D-01 8.19D-01 CP: 8.01D-01 E= -1706.30575787276 Delta-E= -0.000000002133 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30575787276 IErMin= 7 ErrMin= 5.29D-07 ErrMax= 5.29D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 9.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.924D-02-0.323D-03 0.272D-01 0.863D-01 0.223D+00 Coeff-Com: 0.673D+00 Coeff: 0.539D-03-0.924D-02-0.323D-03 0.272D-01 0.863D-01 0.223D+00 Coeff: 0.673D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=1.65D-06 DE=-2.13D-09 OVMax= 9.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.08D+00 4.19D-01 8.02D-01 8.34D-01 CP: 7.88D-01 9.83D-01 E= -1706.30575787221 Delta-E= 0.000000000545 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30575787276 IErMin= 8 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 9.23D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.408D-02-0.142D-02 0.969D-03 0.145D-01 0.606D-01 Coeff-Com: 0.366D+00 0.563D+00 Coeff: 0.291D-03-0.408D-02-0.142D-02 0.969D-03 0.145D-01 0.606D-01 Coeff: 0.366D+00 0.563D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=1.12D-06 DE= 5.45D-10 OVMax= 4.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.08D+00 4.19D-01 8.05D-01 8.35D-01 CP: 8.18D-01 1.06D+00 8.88D-01 E= -1706.30575787277 Delta-E= -0.000000000555 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575787277 IErMin= 9 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 9.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.760D-03-0.547D-03-0.378D-02-0.618D-02-0.725D-02 Coeff-Com: 0.923D-01 0.344D+00 0.582D+00 Coeff: 0.749D-04-0.760D-03-0.547D-03-0.378D-02-0.618D-02-0.725D-02 Coeff: 0.923D-01 0.344D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=5.42D-07 DE=-5.55D-10 OVMax= 2.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 1.00D+00 1.08D+00 4.19D-01 8.04D-01 8.41D-01 CP: 8.25D-01 1.10D+00 9.76D-01 8.29D-01 E= -1706.30575787358 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30575787358 IErMin=10 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.392D-03 0.465D-04-0.149D-02-0.519D-02-0.152D-01 Coeff-Com: -0.260D-01 0.458D-01 0.239D+00 0.762D+00 Coeff: -0.170D-04 0.392D-03 0.465D-04-0.149D-02-0.519D-02-0.152D-01 Coeff: -0.260D-01 0.458D-01 0.239D+00 0.762D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=2.36D-07 DE=-8.13D-10 OVMax= 1.53D-06 SCF Done: E(RB+HF-LYP) = -1706.30575787 A.U. after 10 cycles Convg = 0.7523D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793853626D+02 PE=-1.014445833007D+04 EE= 4.434239084027D+03 Leave Link 502 at Thu Jul 17 17:41:38 2008, MaxMem= 1009254400 cpu: 1568.7 (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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 17:42:12 2008, MaxMem= 1009254400 cpu: 95.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 17:42:23 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 17:45:00 2008, MaxMem= 1009254400 cpu: 584.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.01911885D+00-3.22168062D-02 1.10776091D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009478 0.000169949 -0.000022828 2 7 -0.000005752 -0.000098270 0.000019574 3 6 0.000003235 -0.000004107 -0.000013807 4 6 -0.000003310 0.000002144 -0.000015138 5 6 0.000003414 -0.000003142 0.000006602 6 6 -0.000005169 -0.000004260 0.000006457 7 6 -0.000001422 -0.000002706 -0.000003071 8 1 -0.000002925 0.000001734 0.000003294 9 1 0.000001967 0.000000494 0.000002062 10 1 -0.000003213 -0.000001436 0.000001682 11 1 0.000000828 -0.000002557 0.000000454 12 1 -0.000001488 -0.000001844 -0.000000131 13 47 0.000012248 -0.000078271 0.000023983 14 47 -0.000063168 -0.000035940 0.000073008 15 47 -0.000054728 0.000037696 0.000037751 16 47 0.000034751 0.000057676 0.000041437 17 47 0.000071188 -0.000022026 0.000084470 18 47 0.000010986 -0.000039001 -0.000107501 19 47 -0.000053999 -0.000027537 -0.000017488 20 47 -0.000001229 0.000074128 -0.000115384 21 47 0.000048308 -0.000022724 -0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169949 RMS 0.000043892 Leave Link 716 at Thu Jul 17 17:45:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066330 RMS 0.000014219 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 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.40D+00 RLast= 4.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00257 0.00384 0.00803 0.00969 Eigenvalues --- 0.01293 0.01587 0.01999 0.02000 0.02002 Eigenvalues --- 0.02005 0.02009 0.02065 0.02135 0.02160 Eigenvalues --- 0.02346 0.02518 0.02620 0.02714 0.03160 Eigenvalues --- 0.03240 0.04834 0.05590 0.05656 0.05762 Eigenvalues --- 0.05931 0.06543 0.06703 0.06838 0.07083 Eigenvalues --- 0.07731 0.08247 0.08691 0.09322 0.09334 Eigenvalues --- 0.10417 0.12766 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16313 0.22000 0.22076 0.23754 Eigenvalues --- 0.24997 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36299 0.40793 0.42150 0.44570 0.45650 Eigenvalues --- 0.53631 0.586181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94769767D-06. Quartic linear search produced a step of 0.14194. Iteration 1 RMS(Cart)= 0.00211884 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49659 0.00001 0.00008 0.00004 0.00012 4.49672 R2 5.53912 -0.00001 0.00016 0.00096 0.00113 5.54024 R3 5.52192 0.00000 -0.00028 0.00042 0.00014 5.52207 R4 5.52198 0.00000 -0.00021 0.00001 -0.00020 5.52179 R5 5.53564 0.00000 0.00008 0.00118 0.00126 5.53690 R6 2.56990 0.00000 0.00001 0.00011 0.00012 2.57002 R7 2.56988 0.00000 0.00001 0.00011 0.00012 2.57000 R8 2.65553 0.00001 0.00000 -0.00003 -0.00003 2.65550 R9 2.05183 0.00000 0.00000 -0.00002 -0.00002 2.05181 R10 2.65561 0.00001 0.00000 -0.00002 -0.00003 2.65558 R11 2.05182 0.00000 0.00000 -0.00002 -0.00002 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00001 2.66041 R13 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05130 R14 2.66038 0.00000 0.00000 0.00001 0.00002 2.66040 R15 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05129 R16 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R17 5.67086 0.00002 -0.00048 0.00084 0.00036 5.67122 R18 5.68146 -0.00001 0.00039 -0.00235 -0.00196 5.67950 R19 5.68300 -0.00002 0.00038 -0.00248 -0.00209 5.68091 R20 5.66867 0.00002 -0.00052 0.00104 0.00052 5.66920 R21 5.25841 -0.00002 -0.00017 0.00126 0.00109 5.25950 R22 8.00460 -0.00002 -0.00222 -0.00385 -0.00607 7.99853 R23 5.26397 0.00002 0.00041 -0.00019 0.00023 5.26420 R24 8.01895 -0.00001 -0.00228 -0.00336 -0.00564 8.01330 R25 5.25248 0.00000 0.00022 0.00055 0.00077 5.25325 R26 5.49298 0.00002 0.00089 -0.00174 -0.00086 5.49213 R27 5.39774 0.00007 0.00003 0.00137 0.00140 5.39914 R28 5.30204 0.00000 -0.00023 0.00136 0.00113 5.30318 R29 5.47925 0.00000 -0.00054 0.00092 0.00038 5.47963 R30 5.40472 0.00007 0.00038 0.00104 0.00142 5.40614 R31 5.30899 -0.00004 -0.00022 0.00024 0.00003 5.30902 R32 5.25168 -0.00001 0.00023 0.00050 0.00073 5.25241 R33 5.40609 0.00006 0.00038 0.00089 0.00128 5.40737 R34 5.30933 -0.00004 -0.00024 0.00030 0.00006 5.30939 R35 5.30255 0.00000 -0.00021 0.00129 0.00109 5.30364 R36 5.39764 0.00007 0.00002 0.00146 0.00147 5.39911 A1 2.34969 0.00001 -0.00020 0.00189 0.00169 2.35137 A2 2.40874 -0.00002 0.00013 -0.00174 -0.00161 2.40713 A3 2.41843 -0.00001 0.00010 -0.00156 -0.00146 2.41697 A4 2.35948 0.00001 -0.00022 0.00202 0.00179 2.36128 A5 1.51434 0.00000 0.00010 -0.00024 -0.00014 1.51420 A6 1.51362 0.00000 0.00009 -0.00017 -0.00008 1.51353 A7 2.10476 0.00000 0.00001 0.00002 0.00003 2.10479 A8 2.10469 0.00000 -0.00001 0.00006 0.00005 2.10474 A9 2.07369 0.00001 0.00000 -0.00008 -0.00009 2.07360 A10 2.13457 0.00000 0.00000 0.00003 0.00003 2.13459 A11 2.03181 0.00000 0.00000 -0.00005 -0.00005 2.03176 A12 2.11681 0.00000 0.00000 0.00002 0.00002 2.11683 A13 2.13452 0.00000 0.00000 0.00003 0.00003 2.13454 A14 2.03188 0.00000 0.00000 -0.00005 -0.00005 2.03182 A15 2.11679 0.00000 0.00000 0.00002 0.00002 2.11682 A16 2.07405 0.00000 0.00000 0.00002 0.00002 2.07407 A17 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A18 2.11765 0.00000 0.00000 -0.00002 -0.00002 2.11763 A19 2.07407 0.00000 0.00000 0.00002 0.00002 2.07410 A20 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A21 2.11764 0.00000 0.00000 -0.00002 -0.00002 2.11762 A22 2.07548 0.00000 0.00000 -0.00002 -0.00002 2.07546 A23 2.10384 0.00000 0.00000 0.00001 0.00001 2.10385 A24 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A25 1.46615 0.00000 0.00010 0.00019 0.00029 1.46644 A26 1.99220 0.00001 0.00012 0.00061 0.00072 1.99293 A27 1.70097 0.00000 0.00052 0.00038 0.00090 1.70187 A28 1.46547 0.00000 0.00007 0.00031 0.00038 1.46585 A29 1.69752 0.00000 0.00015 0.00122 0.00137 1.69888 A30 1.99116 0.00001 0.00007 0.00050 0.00056 1.99172 A31 1.99132 0.00001 0.00007 0.00047 0.00055 1.99186 A32 1.69537 0.00000 0.00017 0.00110 0.00127 1.69664 A33 1.99217 0.00001 0.00012 0.00058 0.00070 1.99288 A34 1.69843 0.00000 0.00053 0.00034 0.00087 1.69930 A35 1.54092 0.00000 -0.00006 0.00044 0.00038 1.54129 A36 2.99916 0.00003 0.00015 0.00098 0.00114 3.00030 A37 1.54020 0.00000 -0.00008 0.00053 0.00045 1.54066 A38 1.54134 0.00001 0.00018 0.00005 0.00023 1.54157 A39 2.27585 0.00000 0.00070 0.00159 0.00229 2.27814 A40 1.54132 0.00001 0.00018 0.00001 0.00019 1.54151 A41 1.65089 0.00000 -0.00005 -0.00039 -0.00044 1.65046 A42 2.08799 0.00000 -0.00020 0.00072 0.00052 2.08851 A43 1.87902 0.00000 0.00034 0.00046 0.00080 1.87982 A44 1.56871 0.00000 -0.00015 0.00034 0.00019 1.56890 A45 2.08065 -0.00001 0.00024 -0.00087 -0.00062 2.08003 A46 2.59381 -0.00001 -0.00042 -0.00021 -0.00063 2.59318 A47 2.16992 -0.00001 -0.00028 -0.00211 -0.00239 2.16753 A48 1.65211 0.00000 -0.00013 0.00034 0.00020 1.65231 A49 2.09106 0.00000 0.00015 -0.00018 -0.00003 2.09103 A50 1.88168 0.00000 0.00046 0.00087 0.00133 1.88301 A51 1.57274 0.00000 0.00016 -0.00035 -0.00020 1.57254 A52 2.07451 0.00000 -0.00027 0.00081 0.00054 2.07505 A53 2.59550 0.00000 -0.00013 -0.00051 -0.00065 2.59485 A54 2.16185 -0.00001 -0.00099 -0.00035 -0.00133 2.16051 A55 1.65180 0.00000 -0.00015 0.00044 0.00029 1.65209 A56 2.09061 0.00001 0.00013 0.00000 0.00012 2.09073 A57 1.88410 0.00001 0.00041 0.00105 0.00146 1.88556 A58 1.57147 0.00000 0.00012 -0.00016 -0.00004 1.57143 A59 2.59274 0.00001 -0.00015 -0.00043 -0.00059 2.59215 A60 2.07361 0.00000 -0.00028 0.00091 0.00063 2.07424 A61 2.15779 -0.00001 -0.00092 -0.00065 -0.00157 2.15622 A62 1.65199 0.00000 -0.00002 -0.00047 -0.00050 1.65149 A63 1.88230 0.00000 0.00033 0.00049 0.00082 1.88312 A64 2.08913 0.00000 -0.00017 0.00062 0.00045 2.08958 A65 1.57027 0.00000 -0.00012 0.00017 0.00005 1.57031 A66 2.59370 -0.00001 -0.00039 -0.00042 -0.00082 2.59288 A67 2.08160 -0.00001 0.00025 -0.00095 -0.00070 2.08090 A68 2.16505 -0.00001 -0.00027 -0.00219 -0.00246 2.16259 D1 -2.34302 -0.00002 -0.00054 -0.00234 -0.00288 -2.34590 D2 0.78782 -0.00002 -0.00032 -0.00300 -0.00332 0.78449 D3 2.42585 -0.00002 -0.00055 -0.00269 -0.00324 2.42261 D4 -0.72650 -0.00002 -0.00033 -0.00335 -0.00367 -0.73017 D5 0.74293 0.00002 -0.00072 0.00116 0.00043 0.74336 D6 -2.40942 0.00002 -0.00050 0.00050 0.00000 -2.40942 D7 -0.79140 0.00001 -0.00068 0.00048 -0.00020 -0.79160 D8 2.33943 0.00002 -0.00046 -0.00018 -0.00064 2.33880 D9 3.10322 0.00003 -0.00038 0.00319 0.00281 3.10603 D10 2.16040 0.00003 -0.00057 0.00396 0.00340 2.16380 D11 -1.51285 0.00002 -0.00085 0.00171 0.00086 -1.51199 D12 -0.00151 0.00000 -0.00026 0.00093 0.00067 -0.00084 D13 -0.94432 0.00001 -0.00045 0.00171 0.00126 -0.94306 D14 1.66561 -0.00001 -0.00074 -0.00054 -0.00128 1.66433 D15 3.08703 0.00003 -0.00036 0.00327 0.00291 3.08994 D16 -2.25697 0.00002 -0.00062 0.00405 0.00342 -2.25355 D17 1.42285 0.00002 0.00032 0.00356 0.00388 1.42672 D18 -0.00118 0.00000 -0.00025 0.00093 0.00068 -0.00050 D19 0.93801 -0.00001 -0.00052 0.00170 0.00118 0.93919 D20 -1.66536 0.00000 0.00042 0.00122 0.00164 -1.66372 D21 -3.10044 -0.00003 0.00040 -0.00350 -0.00309 -3.10353 D22 2.24396 -0.00002 0.00067 -0.00431 -0.00364 2.24032 D23 -1.44051 -0.00002 -0.00026 -0.00385 -0.00411 -1.44463 D24 0.00150 0.00000 0.00026 -0.00093 -0.00067 0.00083 D25 -0.93729 0.00001 0.00053 -0.00174 -0.00121 -0.93850 D26 1.66143 0.00001 -0.00040 -0.00129 -0.00169 1.65974 D27 -3.08974 -0.00002 0.00033 -0.00296 -0.00263 -3.09236 D28 1.52929 -0.00001 0.00078 -0.00129 -0.00051 1.52878 D29 -2.14629 -0.00003 0.00054 -0.00379 -0.00326 -2.14955 D30 0.00118 0.00000 0.00025 -0.00094 -0.00068 0.00050 D31 -1.66298 0.00001 0.00070 0.00073 0.00143 -1.66154 D32 0.94463 -0.00001 0.00046 -0.00177 -0.00131 0.94332 D33 3.13097 0.00000 0.00019 -0.00065 -0.00046 3.13051 D34 -0.01030 0.00000 0.00020 -0.00068 -0.00048 -0.01078 D35 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 D36 -3.14132 0.00000 -0.00002 -0.00004 -0.00005 -3.14137 D37 -3.13095 0.00000 -0.00019 0.00065 0.00045 -3.13049 D38 0.01028 0.00000 -0.00020 0.00069 0.00049 0.01077 D39 0.00008 0.00000 0.00002 0.00000 0.00002 0.00010 D40 3.14131 0.00000 0.00002 0.00004 0.00006 3.14137 D41 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D42 -3.14142 0.00000 0.00001 0.00000 0.00001 -3.14142 D43 3.14124 0.00000 0.00001 0.00003 0.00003 3.14127 D44 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D45 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D46 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D47 -3.14125 0.00000 -0.00001 -0.00003 -0.00003 -3.14128 D48 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D49 0.00006 0.00000 0.00000 0.00003 0.00003 0.00008 D50 -3.14145 0.00000 -0.00001 0.00004 0.00003 -3.14142 D51 3.14146 0.00000 0.00001 0.00002 0.00002 3.14149 D52 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D53 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D54 3.14147 0.00000 0.00001 -0.00004 -0.00003 3.14143 D55 -3.14145 0.00000 -0.00001 -0.00002 -0.00002 -3.14147 D56 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D57 0.00147 0.00000 0.00026 -0.00091 -0.00065 0.00082 D58 0.91180 0.00001 0.00033 -0.00065 -0.00032 0.91149 D59 -0.68466 0.00001 0.00014 -0.00139 -0.00125 -0.68590 D60 0.00116 0.00000 0.00025 -0.00091 -0.00067 0.00049 D61 0.68674 0.00000 0.00047 -0.00044 0.00003 0.68677 D62 -0.90849 -0.00001 0.00020 -0.00112 -0.00091 -0.90940 D63 -0.00147 0.00000 -0.00026 0.00091 0.00065 -0.00082 D64 0.90826 0.00001 -0.00020 0.00106 0.00086 0.90912 D65 -0.68600 0.00000 -0.00049 0.00049 0.00000 -0.68600 D66 -0.00115 0.00000 -0.00025 0.00091 0.00066 -0.00049 D67 -0.91093 -0.00001 -0.00030 0.00054 0.00025 -0.91068 D68 0.68359 0.00000 -0.00013 0.00137 0.00124 0.68483 D69 0.00003 0.00000 -0.00001 0.00004 0.00002 0.00006 D70 -0.95519 -0.00001 -0.00035 0.00061 0.00026 -0.95492 D71 0.94699 0.00001 -0.00033 0.00106 0.00072 0.94771 D72 -0.00823 0.00000 -0.00066 0.00163 0.00096 -0.00727 D73 -0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00006 D74 0.32049 0.00000 0.00105 0.00219 0.00324 0.32373 D75 -0.31122 0.00000 -0.00106 -0.00207 -0.00312 -0.31434 D76 0.00931 0.00000 -0.00002 0.00016 0.00014 0.00945 D77 -0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00006 D78 -0.31967 -0.00001 -0.00112 -0.00238 -0.00350 -0.32317 D79 0.31156 0.00001 0.00127 0.00184 0.00310 0.31466 D80 -0.00808 0.00000 0.00013 -0.00051 -0.00038 -0.00846 D81 0.00003 0.00000 -0.00001 0.00004 0.00002 0.00006 D82 -0.94765 -0.00001 0.00028 -0.00086 -0.00058 -0.94823 D83 0.95423 0.00001 0.00029 -0.00039 -0.00009 0.95414 D84 0.00654 0.00000 0.00059 -0.00128 -0.00070 0.00585 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010701 0.001800 NO RMS Displacement 0.002119 0.001200 NO Predicted change in Energy=-1.046317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 17:45:22 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012312 -0.059704 -0.257912 2 7 0 0.004198 -0.039152 2.121546 3 6 0 1.172350 -0.014856 2.817550 4 6 0 -1.168826 -0.038387 2.809713 5 6 0 1.209266 0.011087 4.222058 6 6 0 -1.215584 -0.013260 4.213982 7 6 0 -0.005675 0.011965 4.933320 8 1 0 2.085058 -0.016195 2.229448 9 1 0 -2.077401 -0.058022 2.215583 10 1 0 2.164727 0.030132 4.736878 11 1 0 -2.174636 -0.013424 4.722435 12 1 0 -0.009478 0.031876 6.019701 13 47 0 -0.003881 0.083031 -4.614676 14 47 0 -1.461405 1.387447 -2.338583 15 47 0 -1.433607 -1.391115 -2.420233 16 47 0 1.465972 -1.366888 -2.429604 17 47 0 1.444790 1.411291 -2.348150 18 47 0 0.019826 -2.698073 -4.509156 19 47 0 3.848852 0.057407 -2.862243 20 47 0 -0.026756 2.853760 -4.327236 21 47 0 -3.846412 -0.009658 -2.823632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379561 0.000000 3 C 3.287273 1.359997 0.000000 4 C 3.287228 1.359985 2.341308 0.000000 5 C 4.637655 2.422161 1.405233 2.766313 0.000000 6 C 4.637641 2.422153 2.766270 1.405271 2.424985 7 C 5.191758 2.812256 2.421765 2.421810 1.407827 8 H 3.238075 2.083783 1.085773 3.305294 2.176753 9 H 3.238068 2.083807 3.305315 1.085765 3.851350 10 H 5.439567 3.393030 2.161171 3.851135 1.085499 11 H 5.439553 3.393022 3.851091 2.161199 3.420785 12 H 6.278319 3.898826 3.413601 3.413656 2.171932 13 Ag 4.359132 6.737335 7.525363 7.516209 8.919909 14 Ag 2.931771 4.906723 5.957250 5.350099 7.215876 15 Ag 2.922152 4.952055 6.009948 5.408542 7.284983 16 Ag 2.922004 4.961113 5.426494 6.013113 6.797744 17 Ag 2.930002 4.915004 5.365871 5.961217 6.721880 18 Ag 5.003411 7.143970 7.887241 7.877351 9.218916 19 Ag 4.638458 6.295144 6.279246 7.573464 7.560217 20 Ag 5.004917 7.068004 7.791969 7.784914 9.093897 21 Ag 4.634132 6.267603 7.550558 6.237377 8.671912 6 7 8 9 10 6 C 0.000000 7 C 1.407822 0.000000 8 H 3.851314 3.418024 0.000000 9 H 2.176771 3.418047 4.162693 0.000000 10 H 3.420790 2.179350 2.509124 4.935621 0.000000 11 H 1.085498 2.179337 4.935584 2.509133 4.339606 12 H 2.171947 1.086570 4.330752 4.330786 2.524442 13 Ag 8.911941 9.548261 7.156504 7.139455 9.599856 14 Ag 6.705111 7.542657 5.951010 4.817599 8.065562 15 Ag 6.779294 7.621179 5.990905 4.866457 8.135859 16 Ag 7.291110 7.634111 4.890236 5.987186 7.334739 17 Ag 7.222776 7.555247 4.837567 5.949148 7.254208 18 Ag 9.210189 9.823712 7.540983 7.522655 9.875872 19 Ag 8.702095 8.696565 5.389035 7.805006 7.783551 20 Ag 9.087657 9.686802 7.462339 7.449302 9.743389 21 Ag 7.513273 8.655752 7.792047 5.340920 9.659021 11 12 13 14 15 11 H 0.000000 12 H 2.524453 0.000000 13 Ag 9.586612 10.634502 0.000000 14 Ag 7.233886 8.591076 3.001079 0.000000 15 Ag 7.311967 8.676724 3.005462 2.779901 0.000000 16 Ag 8.138646 8.690470 3.006206 4.020471 2.899696 17 Ag 8.069896 8.604569 3.000011 2.906309 4.017940 18 Ag 9.861302 10.877054 2.783206 4.857665 2.860805 19 Ag 9.685802 9.683816 4.232639 5.499278 5.495267 20 Ag 9.732968 10.724851 2.785692 2.857102 4.861569 21 Ag 7.729034 9.639934 4.240457 2.806320 2.809410 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779453 0.000000 18 Ag 2.861455 4.856680 0.000000 19 Ag 2.809610 2.806565 4.996642 0.000000 20 Ag 4.862418 2.857087 5.555008 4.998613 0.000000 21 Ag 5.497159 5.499273 5.001637 7.695653 5.004974 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107019 -0.035256 -0.085128 2 7 0 -4.486417 -0.056019 -0.066621 3 6 0 -5.168292 -1.232649 -0.053157 4 6 0 -5.188690 1.108568 -0.056212 5 6 0 -6.572273 -1.286727 -0.028786 6 6 0 -6.593440 1.138164 -0.031926 7 6 0 -7.298145 -0.080507 -0.017919 8 1 0 -4.569218 -2.138151 -0.061952 9 1 0 -4.605553 2.024379 -0.067375 10 1 0 -7.075540 -2.248457 -0.018553 11 1 0 -7.113430 2.090979 -0.024157 12 1 0 -8.384508 -0.089981 0.001059 13 47 0 2.249119 0.032231 0.061617 14 47 0 -0.045418 1.450725 1.376701 15 47 0 0.038738 1.448235 -1.401924 16 47 0 0.083081 -1.451122 -1.403039 17 47 0 -0.000800 -1.455241 1.375145 18 47 0 2.146071 0.031595 -2.719681 19 47 0 0.543328 -3.840985 0.000753 20 47 0 1.959253 0.027385 2.832183 21 47 0 0.411908 3.853546 0.000933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762551 0.0696626 0.0565789 Leave Link 202 at Thu Jul 17 17:45:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2195597098 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 Thu Jul 17 17:45:44 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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 17:46:10 2008, MaxMem= 1009254400 cpu: 58.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 17:46:21 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 17:46:32 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575121438 DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575121438 IErMin= 1 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 2.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=5.44D-04 OVMax= 7.60D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -1706.30575910715 Delta-E= -0.000007892771 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30575910715 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.104D+01 Coeff: -0.424D-01 0.104D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=1.82D-04 DE=-7.89D-06 OVMax= 4.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 1.00D+00 1.07D+00 E= -1706.30575887333 Delta-E= 0.000000233819 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30575910715 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.699D+00 0.352D+00 Coeff: -0.506D-01 0.699D+00 0.352D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=1.42D-04 DE= 2.34D-07 OVMax= 3.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 3.81D-01 E= -1706.30575930749 Delta-E= -0.000000434155 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30575930749 IErMin= 4 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.261D+00 0.184D+00 0.578D+00 Coeff: -0.220D-01 0.261D+00 0.184D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=4.08D-05 DE=-4.34D-07 OVMax= 5.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 1.00D+00 1.08D+00 4.08D-01 6.77D-01 E= -1706.30575931672 Delta-E= -0.000000009230 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30575931672 IErMin= 5 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.533D-01 0.645D-01 0.379D+00 0.510D+00 Coeff: -0.592D-02 0.533D-01 0.645D-01 0.379D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=1.55D-05 DE=-9.23D-09 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.09D+00 4.13D-01 6.91D-01 7.69D-01 E= -1706.30575931991 Delta-E= -0.000000003190 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30575931991 IErMin= 6 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.639D-02 0.109D-01 0.131D+00 0.284D+00 0.580D+00 Coeff: -0.352D-03-0.639D-02 0.109D-01 0.131D+00 0.284D+00 0.580D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.25D-06 DE=-3.19D-09 OVMax= 6.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.68D-08 CP: 1.00D+00 1.09D+00 4.16D-01 7.16D-01 7.65D-01 CP: 8.22D-01 E= -1706.30575931557 Delta-E= 0.000000004335 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.30575931991 IErMin= 7 ErrMin= 3.37D-07 ErrMax= 3.37D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.839D-02-0.772D-03 0.321D-01 0.999D-01 0.300D+00 Coeff-Com: 0.576D+00 Coeff: 0.368D-03-0.839D-02-0.772D-03 0.321D-01 0.999D-01 0.300D+00 Coeff: 0.576D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=1.37D-06 DE= 4.33D-09 OVMax= 2.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.09D+00 4.17D-01 7.21D-01 7.81D-01 CP: 8.07D-01 7.77D-01 E= -1706.30575931902 Delta-E= -0.000000003449 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.30575931991 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.381D-02-0.161D-02 0.262D-02 0.259D-01 0.107D+00 Coeff-Com: 0.318D+00 0.552D+00 Coeff: 0.221D-03-0.381D-02-0.161D-02 0.262D-02 0.259D-01 0.107D+00 Coeff: 0.318D+00 0.552D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=5.13D-07 DE=-3.45D-09 OVMax= 1.51D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.93D-09 CP: 1.00D+00 1.09D+00 4.16D-01 7.22D-01 7.81D-01 CP: 8.25D-01 8.47D-01 8.60D-01 E= -1706.30575932018 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575932018 IErMin= 9 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-04-0.827D-03-0.708D-03-0.398D-02-0.136D-02 0.108D-01 Coeff-Com: 0.903D-01 0.310D+00 0.596D+00 Coeff: 0.676D-04-0.827D-03-0.708D-03-0.398D-02-0.136D-02 0.108D-01 Coeff: 0.903D-01 0.310D+00 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=2.18D-07 DE=-1.16D-09 OVMax= 8.60D-07 SCF Done: E(RB+HF-LYP) = -1706.30575932 A.U. after 9 cycles Convg = 0.7194D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864791255141D+02 PE=-1.014403213892D+04 EE= 4.434027694377D+03 Leave Link 502 at Thu Jul 17 17:52:36 2008, MaxMem= 1009254400 cpu: 1408.4 (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= 42538 LenC2= 6829 LenP2D= 27728. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 17:53:11 2008, MaxMem= 1009254400 cpu: 95.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 17:53:21 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 17:55:58 2008, MaxMem= 1009254400 cpu: 582.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.02094025D+00-3.26708369D-02 1.09060534D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008779 0.000184173 -0.000046947 2 7 -0.000005454 -0.000081617 0.000083053 3 6 -0.000043108 -0.000007060 -0.000051963 4 6 0.000042573 -0.000001791 -0.000053457 5 6 -0.000003525 -0.000003631 0.000019663 6 6 0.000001955 -0.000004371 0.000019880 7 6 -0.000001689 -0.000002511 -0.000021423 8 1 0.000003913 0.000003603 0.000001675 9 1 -0.000004934 0.000002343 0.000000317 10 1 0.000000153 -0.000001544 0.000001791 11 1 -0.000002554 -0.000002518 0.000000414 12 1 -0.000001406 -0.000002576 0.000004219 13 47 0.000012737 -0.000077204 0.000015103 14 47 -0.000061736 -0.000072703 0.000052871 15 47 -0.000053711 0.000040487 0.000011910 16 47 0.000035804 0.000058760 0.000015893 17 47 0.000067353 -0.000058260 0.000064505 18 47 0.000008885 0.000020476 -0.000057454 19 47 -0.000081420 -0.000019449 0.000000963 20 47 0.000000051 0.000039126 -0.000074478 21 47 0.000077334 -0.000013734 0.000013466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184173 RMS 0.000044490 Leave Link 716 at Thu Jul 17 17:56:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052495 RMS 0.000013731 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.38D+00 RLast= 1.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00221 0.00270 0.00767 0.00988 Eigenvalues --- 0.01273 0.01488 0.01862 0.01999 0.02000 Eigenvalues --- 0.02003 0.02006 0.02065 0.02135 0.02160 Eigenvalues --- 0.02348 0.02595 0.02627 0.02717 0.03163 Eigenvalues --- 0.03241 0.04426 0.05268 0.05630 0.05922 Eigenvalues --- 0.05943 0.06556 0.06829 0.07058 0.07089 Eigenvalues --- 0.07723 0.08229 0.08690 0.09300 0.09331 Eigenvalues --- 0.10417 0.12754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16316 0.22000 0.22074 0.23705 Eigenvalues --- 0.24998 0.35038 0.35067 0.35201 0.35232 Eigenvalues --- 0.36300 0.40793 0.42183 0.44570 0.45637 Eigenvalues --- 0.53631 0.591731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02428426D-06. Quartic linear search produced a step of 1.05242. Iteration 1 RMS(Cart)= 0.00305063 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49672 0.00000 0.00013 -0.00011 0.00002 4.49674 R2 5.54024 -0.00003 0.00118 -0.00117 0.00002 5.54026 R3 5.52207 0.00000 0.00015 0.00102 0.00117 5.52324 R4 5.52179 0.00000 -0.00021 0.00077 0.00056 5.52235 R5 5.53690 -0.00002 0.00133 -0.00102 0.00030 5.53721 R6 2.57002 -0.00005 0.00012 -0.00010 0.00002 2.57004 R7 2.57000 -0.00005 0.00012 -0.00011 0.00001 2.57001 R8 2.65550 0.00001 -0.00003 0.00003 0.00000 2.65551 R9 2.05181 0.00000 -0.00002 0.00001 -0.00001 2.05180 R10 2.65558 0.00001 -0.00003 0.00003 0.00001 2.65558 R11 2.05180 0.00000 -0.00002 0.00001 -0.00001 2.05179 R12 2.66041 -0.00001 0.00002 -0.00001 0.00000 2.66041 R13 2.05130 0.00000 -0.00001 0.00000 0.00000 2.05129 R14 2.66040 -0.00001 0.00002 -0.00001 0.00000 2.66040 R15 2.05129 0.00000 -0.00001 0.00000 0.00000 2.05129 R16 2.05332 0.00000 -0.00001 0.00001 0.00000 2.05332 R17 5.67122 0.00001 0.00038 0.00153 0.00191 5.67313 R18 5.67950 0.00000 -0.00207 -0.00091 -0.00297 5.67653 R19 5.68091 -0.00001 -0.00220 -0.00100 -0.00320 5.67770 R20 5.66920 0.00002 0.00055 0.00167 0.00223 5.67143 R21 5.25950 -0.00004 0.00114 -0.00070 0.00045 5.25995 R22 7.99853 -0.00002 -0.00639 0.00076 -0.00565 7.99288 R23 5.26420 0.00001 0.00024 -0.00028 -0.00004 5.26416 R24 8.01330 -0.00001 -0.00594 0.00114 -0.00480 8.00850 R25 5.25325 -0.00002 0.00081 -0.00053 0.00028 5.25353 R26 5.49213 0.00001 -0.00090 -0.00097 -0.00187 5.49025 R27 5.39914 0.00004 0.00147 0.00102 0.00249 5.40163 R28 5.30318 -0.00002 0.00119 -0.00041 0.00079 5.30396 R29 5.47963 0.00000 0.00040 0.00061 0.00100 5.48063 R30 5.40614 0.00003 0.00149 0.00039 0.00187 5.40801 R31 5.30902 -0.00005 0.00003 -0.00060 -0.00057 5.30844 R32 5.25241 -0.00002 0.00077 -0.00055 0.00022 5.25262 R33 5.40737 0.00003 0.00134 0.00030 0.00164 5.40901 R34 5.30939 -0.00005 0.00007 -0.00057 -0.00050 5.30890 R35 5.30364 -0.00002 0.00115 -0.00039 0.00077 5.30441 R36 5.39911 0.00004 0.00155 0.00106 0.00261 5.40172 A1 2.35137 0.00001 0.00178 0.00113 0.00291 2.35428 A2 2.40713 -0.00002 -0.00169 -0.00111 -0.00281 2.40432 A3 2.41697 -0.00001 -0.00154 -0.00095 -0.00250 2.41447 A4 2.36128 0.00001 0.00189 0.00126 0.00315 2.36442 A5 1.51420 0.00000 -0.00015 -0.00011 -0.00027 1.51393 A6 1.51353 0.00000 -0.00009 -0.00007 -0.00015 1.51338 A7 2.10479 -0.00001 0.00003 -0.00006 -0.00003 2.10475 A8 2.10474 -0.00001 0.00006 -0.00005 0.00001 2.10475 A9 2.07360 0.00002 -0.00009 0.00011 0.00002 2.07362 A10 2.13459 0.00000 0.00003 -0.00005 -0.00002 2.13458 A11 2.03176 0.00001 -0.00005 0.00007 0.00001 2.03177 A12 2.11683 0.00000 0.00002 -0.00002 0.00000 2.11684 A13 2.13454 0.00000 0.00003 -0.00005 -0.00001 2.13453 A14 2.03182 0.00001 -0.00005 0.00007 0.00001 2.03184 A15 2.11682 0.00000 0.00002 -0.00002 0.00000 2.11682 A16 2.07407 -0.00001 0.00003 -0.00003 -0.00001 2.07407 A17 2.09148 0.00000 0.00000 0.00001 0.00001 2.09149 A18 2.11763 0.00000 -0.00003 0.00002 -0.00001 2.11762 A19 2.07410 -0.00001 0.00002 -0.00003 -0.00001 2.07409 A20 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A21 2.11762 0.00000 -0.00003 0.00002 -0.00001 2.11761 A22 2.07546 0.00000 -0.00002 0.00004 0.00002 2.07548 A23 2.10385 0.00000 0.00001 -0.00002 -0.00001 2.10384 A24 2.10388 0.00000 0.00001 -0.00002 -0.00001 2.10387 A25 1.46644 0.00000 0.00030 -0.00026 0.00005 1.46649 A26 1.99293 0.00001 0.00076 0.00007 0.00083 1.99376 A27 1.70187 0.00000 0.00095 -0.00062 0.00033 1.70220 A28 1.46585 0.00000 0.00040 -0.00018 0.00021 1.46606 A29 1.69888 0.00000 0.00144 0.00002 0.00146 1.70034 A30 1.99172 0.00000 0.00059 -0.00008 0.00052 1.99224 A31 1.99186 0.00000 0.00057 -0.00010 0.00048 1.99234 A32 1.69664 -0.00001 0.00134 -0.00008 0.00126 1.69791 A33 1.99288 0.00001 0.00074 0.00006 0.00080 1.99368 A34 1.69930 0.00000 0.00091 -0.00067 0.00024 1.69954 A35 1.54129 0.00000 0.00040 0.00023 0.00063 1.54192 A36 3.00030 0.00002 0.00120 0.00018 0.00137 3.00168 A37 1.54066 0.00000 0.00048 0.00029 0.00077 1.54143 A38 1.54157 0.00001 0.00024 -0.00021 0.00002 1.54159 A39 2.27814 -0.00001 0.00241 -0.00060 0.00181 2.27996 A40 1.54151 0.00001 0.00020 -0.00024 -0.00005 1.54146 A41 1.65046 0.00000 -0.00046 0.00012 -0.00034 1.65012 A42 2.08851 0.00000 0.00055 0.00025 0.00079 2.08930 A43 1.87982 0.00000 0.00084 0.00000 0.00084 1.88066 A44 1.56890 0.00000 0.00020 0.00021 0.00041 1.56931 A45 2.08003 0.00000 -0.00066 -0.00062 -0.00127 2.07875 A46 2.59318 0.00000 -0.00066 0.00032 -0.00035 2.59283 A47 2.16753 0.00000 -0.00251 -0.00033 -0.00284 2.16469 A48 1.65231 0.00000 0.00021 0.00018 0.00040 1.65271 A49 2.09103 0.00000 -0.00003 -0.00006 -0.00009 2.09094 A50 1.88301 0.00000 0.00140 -0.00051 0.00089 1.88390 A51 1.57254 0.00000 -0.00021 -0.00021 -0.00042 1.57212 A52 2.07505 -0.00001 0.00057 0.00039 0.00096 2.07602 A53 2.59485 0.00000 -0.00068 -0.00001 -0.00070 2.59415 A54 2.16051 0.00000 -0.00140 0.00082 -0.00058 2.15993 A55 1.65209 0.00000 0.00031 0.00025 0.00056 1.65265 A56 2.09073 0.00000 0.00013 0.00005 0.00018 2.09091 A57 1.88556 0.00000 0.00153 -0.00037 0.00117 1.88672 A58 1.57143 0.00000 -0.00004 -0.00009 -0.00013 1.57131 A59 2.59215 0.00001 -0.00062 0.00005 -0.00057 2.59158 A60 2.07424 0.00000 0.00066 0.00046 0.00112 2.07536 A61 2.15622 -0.00001 -0.00165 0.00060 -0.00105 2.15517 A62 1.65149 0.00000 -0.00052 0.00007 -0.00046 1.65103 A63 1.88312 0.00000 0.00087 0.00005 0.00091 1.88404 A64 2.08958 0.00000 0.00048 0.00019 0.00066 2.09024 A65 1.57031 0.00000 0.00005 0.00009 0.00014 1.57045 A66 2.59288 -0.00001 -0.00086 0.00017 -0.00070 2.59218 A67 2.08090 -0.00001 -0.00073 -0.00068 -0.00141 2.07949 A68 2.16259 0.00000 -0.00259 -0.00042 -0.00301 2.15958 D1 -2.34590 -0.00002 -0.00304 -0.00136 -0.00441 -2.35032 D2 0.78449 -0.00002 -0.00350 -0.00110 -0.00461 0.77988 D3 2.42261 -0.00002 -0.00341 -0.00136 -0.00475 2.41787 D4 -0.73017 -0.00002 -0.00387 -0.00110 -0.00495 -0.73512 D5 0.74336 0.00002 0.00046 0.00134 0.00178 0.74514 D6 -2.40942 0.00002 0.00000 0.00159 0.00158 -2.40785 D7 -0.79160 0.00002 -0.00021 0.00104 0.00084 -0.79076 D8 2.33880 0.00002 -0.00067 0.00130 0.00064 2.33944 D9 3.10603 0.00002 0.00296 0.00203 0.00500 3.11103 D10 2.16380 0.00003 0.00357 0.00240 0.00599 2.16979 D11 -1.51199 0.00002 0.00091 0.00215 0.00307 -1.50892 D12 -0.00084 0.00000 0.00070 0.00028 0.00098 0.00015 D13 -0.94306 0.00000 0.00132 0.00065 0.00197 -0.94110 D14 1.66433 0.00000 -0.00135 0.00040 -0.00095 1.66338 D15 3.08994 0.00002 0.00307 0.00203 0.00508 3.09502 D16 -2.25355 0.00001 0.00360 0.00207 0.00565 -2.24790 D17 1.42672 0.00002 0.00408 0.00139 0.00546 1.43218 D18 -0.00050 0.00000 0.00071 0.00028 0.00099 0.00049 D19 0.93919 -0.00002 0.00125 0.00032 0.00157 0.94076 D20 -1.66372 -0.00001 0.00173 -0.00036 0.00137 -1.66235 D21 -3.10353 -0.00003 -0.00326 -0.00224 -0.00548 -3.10901 D22 2.24032 -0.00001 -0.00383 -0.00230 -0.00612 2.23420 D23 -1.44463 -0.00002 -0.00433 -0.00166 -0.00597 -1.45060 D24 0.00083 0.00000 -0.00070 -0.00028 -0.00098 -0.00015 D25 -0.93850 0.00001 -0.00128 -0.00035 -0.00162 -0.94013 D26 1.65974 0.00001 -0.00178 0.00030 -0.00148 1.65826 D27 -3.09236 -0.00002 -0.00276 -0.00182 -0.00460 -3.09697 D28 1.52878 -0.00002 -0.00054 -0.00179 -0.00234 1.52644 D29 -2.14955 -0.00003 -0.00343 -0.00223 -0.00568 -2.15522 D30 0.00050 0.00000 -0.00072 -0.00028 -0.00100 -0.00050 D31 -1.66154 0.00001 0.00151 -0.00025 0.00127 -1.66028 D32 0.94332 0.00000 -0.00138 -0.00069 -0.00207 0.94125 D33 3.13051 0.00001 -0.00048 0.00022 -0.00026 3.13025 D34 -0.01078 0.00000 -0.00051 0.00021 -0.00030 -0.01108 D35 -0.00008 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 D36 -3.14137 0.00000 -0.00006 -0.00004 -0.00010 -3.14147 D37 -3.13049 0.00000 0.00048 -0.00022 0.00026 -3.13023 D38 0.01077 0.00000 0.00051 -0.00021 0.00030 0.01107 D39 0.00010 0.00000 0.00003 0.00004 0.00006 0.00016 D40 3.14137 0.00000 0.00006 0.00004 0.00010 3.14147 D41 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D42 -3.14142 0.00000 0.00001 -0.00001 -0.00001 -3.14143 D43 3.14127 0.00000 0.00003 0.00003 0.00006 3.14133 D44 -0.00014 0.00000 0.00003 0.00000 0.00003 -0.00011 D45 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00005 D46 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D47 -3.14128 0.00000 -0.00003 -0.00003 -0.00006 -3.14134 D48 0.00013 0.00000 -0.00004 0.00000 -0.00004 0.00009 D49 0.00008 0.00000 0.00003 -0.00001 0.00002 0.00010 D50 -3.14142 0.00000 0.00003 -0.00004 -0.00001 -3.14142 D51 3.14149 0.00000 0.00003 0.00003 0.00005 3.14154 D52 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D53 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00009 D54 3.14143 0.00000 -0.00004 0.00004 0.00001 3.14144 D55 -3.14147 0.00000 -0.00003 -0.00002 -0.00005 -3.14152 D56 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 D57 0.00082 0.00000 -0.00069 -0.00027 -0.00096 -0.00014 D58 0.91149 0.00001 -0.00034 -0.00018 -0.00052 0.91097 D59 -0.68590 0.00001 -0.00131 -0.00017 -0.00148 -0.68739 D60 0.00049 0.00000 -0.00070 -0.00028 -0.00098 -0.00048 D61 0.68677 0.00000 0.00003 -0.00049 -0.00046 0.68631 D62 -0.90940 0.00000 -0.00096 -0.00026 -0.00122 -0.91062 D63 -0.00082 0.00000 0.00069 0.00027 0.00096 0.00014 D64 0.90912 0.00000 0.00090 0.00023 0.00113 0.91025 D65 -0.68600 0.00000 0.00000 0.00054 0.00055 -0.68545 D66 -0.00049 0.00000 0.00070 0.00027 0.00097 0.00048 D67 -0.91068 -0.00001 0.00026 0.00012 0.00038 -0.91030 D68 0.68483 -0.00001 0.00130 0.00015 0.00146 0.68629 D69 0.00006 0.00000 0.00002 0.00002 0.00004 0.00010 D70 -0.95492 0.00000 0.00028 0.00036 0.00064 -0.95428 D71 0.94771 0.00001 0.00076 0.00068 0.00144 0.94915 D72 -0.00727 0.00000 0.00101 0.00103 0.00204 -0.00523 D73 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 D74 0.32373 -0.00001 0.00341 -0.00049 0.00291 0.32663 D75 -0.31434 0.00001 -0.00329 0.00065 -0.00263 -0.31697 D76 0.00945 0.00000 0.00015 0.00018 0.00032 0.00977 D77 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 D78 -0.32317 0.00000 -0.00369 0.00048 -0.00321 -0.32638 D79 0.31466 0.00000 0.00326 -0.00089 0.00237 0.31703 D80 -0.00846 -0.00001 -0.00040 -0.00040 -0.00079 -0.00925 D81 0.00006 0.00000 0.00002 0.00002 0.00004 0.00010 D82 -0.94823 -0.00001 -0.00061 -0.00057 -0.00118 -0.94942 D83 0.95414 0.00001 -0.00010 -0.00024 -0.00034 0.95380 D84 0.00585 0.00000 -0.00073 -0.00083 -0.00156 0.00429 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018304 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-1.478712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 17:56:20 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012593 -0.052607 -0.257153 2 7 0 0.004262 -0.037063 2.122354 3 6 0 1.172402 -0.015582 2.818491 4 6 0 -1.168832 -0.036162 2.810417 5 6 0 1.209226 0.007668 4.223050 6 6 0 -1.215670 -0.013626 4.214730 7 6 0 -0.005782 0.008741 4.934201 8 1 0 2.085155 -0.017021 2.230468 9 1 0 -2.077377 -0.053607 2.216183 10 1 0 2.164656 0.024508 4.738001 11 1 0 -2.174754 -0.013579 4.723120 12 1 0 -0.009651 0.026602 6.020617 13 47 0 -0.003954 0.078432 -4.614360 14 47 0 -1.461405 1.389838 -2.340906 15 47 0 -1.433228 -1.389020 -2.417291 16 47 0 1.466867 -1.363192 -2.426783 17 47 0 1.443786 1.415240 -2.350707 18 47 0 0.021304 -2.702653 -4.502618 19 47 0 3.847866 0.061398 -2.867036 20 47 0 -0.028229 2.850147 -4.336922 21 47 0 -3.845544 -0.009199 -2.827063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379572 0.000000 3 C 3.287265 1.360007 0.000000 4 C 3.287252 1.359993 2.341338 0.000000 5 C 4.637648 2.422161 1.405234 2.766335 0.000000 6 C 4.637660 2.422152 2.766292 1.405274 2.425004 7 C 5.191749 2.812238 2.421763 2.421809 1.407829 8 H 3.238060 2.083796 1.085768 3.305320 2.176751 9 H 3.238112 2.083818 3.305342 1.085760 3.851367 10 H 5.439566 3.393037 2.161179 3.851156 1.085497 11 H 5.439589 3.393029 3.851112 2.161208 3.420795 12 H 6.278309 3.898808 3.413596 3.413652 2.171927 13 Ag 4.359208 6.737709 7.525950 7.516475 8.920573 14 Ag 2.931781 4.909675 5.960832 5.353056 7.219984 15 Ag 2.922772 4.950004 6.007417 5.406391 7.281993 16 Ag 2.922300 4.959080 5.423621 6.011338 6.794550 17 Ag 2.930163 4.918301 5.370429 5.964021 6.726853 18 Ag 5.004677 7.141142 7.883147 7.874457 9.213809 19 Ag 4.640453 6.298968 6.284048 7.576956 7.565357 20 Ag 5.007211 7.075258 7.800888 7.792061 9.104070 21 Ag 4.635897 6.270447 7.553284 6.240729 8.674968 6 7 8 9 10 6 C 0.000000 7 C 1.407824 0.000000 8 H 3.851331 3.418019 0.000000 9 H 2.176770 3.418043 4.162717 0.000000 10 H 3.420800 2.179345 2.509136 4.935637 0.000000 11 H 1.085496 2.179332 4.935600 2.509147 4.339602 12 H 2.171941 1.086570 4.330744 4.330779 2.524424 13 Ag 8.912326 9.548815 7.157175 7.139526 9.600647 14 Ag 6.708685 7.546750 5.954393 4.819752 8.069904 15 Ag 6.776632 7.618121 5.988577 4.864908 8.132713 16 Ag 7.288829 7.631185 4.887171 5.986135 7.331217 17 Ag 7.226294 7.559720 4.842508 5.950847 7.259722 18 Ag 9.206146 9.818653 7.537011 7.520916 9.870177 19 Ag 8.706115 8.701303 5.394242 7.807743 7.789168 20 Ag 9.096261 9.696794 7.471121 7.454796 9.754343 21 Ag 7.516855 8.659175 7.794348 5.344409 9.661978 11 12 13 14 15 11 H 0.000000 12 H 2.524437 0.000000 13 Ag 9.586938 10.635105 0.000000 14 Ag 7.237327 8.595409 3.002090 0.000000 15 Ag 7.309389 8.673457 3.003889 2.780050 0.000000 16 Ag 8.136582 8.687359 3.004511 4.020114 2.900225 17 Ag 8.073065 8.609288 3.001189 2.905318 4.018148 18 Ag 9.857384 10.871442 2.783443 4.860031 2.861797 19 Ag 9.689584 9.688758 4.229651 5.498174 5.495082 20 Ag 9.741296 10.735518 2.785671 2.858422 4.861022 21 Ag 7.732841 9.643485 4.237915 2.806737 2.809108 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779569 0.000000 18 Ag 2.862324 4.859138 0.000000 19 Ag 2.809348 2.806971 4.995766 0.000000 20 Ag 4.861703 2.858467 5.555492 4.996178 0.000000 21 Ag 5.496838 5.498450 5.001468 7.693837 5.002742 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108633 -0.036370 -0.077031 2 7 0 -4.488057 -0.057803 -0.061321 3 6 0 -5.169597 -1.234665 -0.050429 4 6 0 -5.190669 1.106578 -0.049733 5 6 0 -6.573584 -1.289181 -0.027460 6 6 0 -6.595453 1.135724 -0.026717 7 6 0 -7.299804 -0.083179 -0.015319 8 1 0 -4.570258 -2.139976 -0.060185 9 1 0 -4.607793 2.022572 -0.058943 10 1 0 -7.076600 -2.251060 -0.019284 11 1 0 -7.115742 2.088365 -0.017935 12 1 0 -8.386182 -0.092998 0.002619 13 47 0 2.248050 0.033225 0.053985 14 47 0 -0.043171 1.450285 1.378670 15 47 0 0.033138 1.448312 -1.400332 16 47 0 0.078733 -1.451554 -1.400861 17 47 0 0.002795 -1.454669 1.377669 18 47 0 2.136209 0.031849 -2.727209 19 47 0 0.548805 -3.839734 0.002016 20 47 0 1.970751 0.028858 2.825817 21 47 0 0.413059 3.852905 0.001338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762689 0.0696325 0.0565725 Leave Link 202 at Thu Jul 17 17:56:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.0157647671 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 Thu Jul 17 17:56:42 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= 42538 LenC2= 6829 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 17:57:06 2008, MaxMem= 1009254400 cpu: 54.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 17:57:17 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 17:57:29 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30574651224 DIIS: error= 2.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30574651224 IErMin= 1 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 4.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=7.75D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -1706.30576052979 Delta-E= -0.000014017546 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576052979 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.104D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=1.95D-04 DE=-1.40D-05 OVMax= 6.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 1.00D+00 1.07D+00 E= -1706.30576027209 Delta-E= 0.000000257704 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30576052979 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 3.74D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.687D+00 0.358D+00 Coeff: -0.449D-01 0.687D+00 0.358D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.49D-04 DE= 2.58D-07 OVMax= 4.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 1.09D+00 4.43D-01 E= -1706.30576085035 Delta-E= -0.000000578264 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576085035 IErMin= 4 ErrMin= 8.50D-06 ErrMax= 8.50D-06 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.236D+00 0.202D+00 0.581D+00 Coeff: -0.189D-01 0.236D+00 0.202D+00 0.581D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.88D-05 DE=-5.78D-07 OVMax= 8.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.56D-07 CP: 1.00D+00 1.09D+00 4.50D-01 6.21D-01 E= -1706.30576087357 Delta-E= -0.000000023223 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576087357 IErMin= 5 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.493D-01 0.787D-01 0.339D+00 0.538D+00 Coeff: -0.536D-02 0.493D-01 0.787D-01 0.339D+00 0.538D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.53D-05 DE=-2.32D-08 OVMax= 2.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 1.00D+00 1.09D+00 4.64D-01 6.32D-01 8.34D-01 E= -1706.30576087627 Delta-E= -0.000000002697 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576087627 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04-0.106D-01 0.130D-01 0.102D+00 0.312D+00 0.583D+00 Coeff: -0.490D-04-0.106D-01 0.130D-01 0.102D+00 0.312D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=5.97D-06 DE=-2.70D-09 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 4.69D-01 6.60D-01 8.49D-01 CP: 7.75D-01 E= -1706.30576087503 Delta-E= 0.000000001241 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.30576087627 IErMin= 7 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.968D-02 0.225D-04 0.271D-01 0.120D+00 0.313D+00 Coeff-Com: 0.549D+00 Coeff: 0.401D-03-0.968D-02 0.225D-04 0.271D-01 0.120D+00 0.313D+00 Coeff: 0.549D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.80D-06 DE= 1.24D-09 OVMax= 4.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.09D+00 4.70D-01 6.64D-01 8.60D-01 CP: 7.81D-01 8.20D-01 E= -1706.30576087646 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576087646 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 3.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.330D-02-0.139D-02 0.141D-03 0.215D-01 0.823D-01 Coeff-Com: 0.275D+00 0.626D+00 Coeff: 0.184D-03-0.330D-02-0.139D-02 0.141D-03 0.215D-01 0.823D-01 Coeff: 0.275D+00 0.626D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=7.17D-07 DE=-1.43D-09 OVMax= 2.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.09D+00 4.69D-01 6.65D-01 8.64D-01 CP: 8.02D-01 8.81D-01 8.69D-01 E= -1706.30576087757 Delta-E= -0.000000001109 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576087757 IErMin= 9 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 3.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-04-0.477D-03-0.697D-03-0.472D-02-0.647D-02-0.159D-02 Coeff-Com: 0.846D-01 0.380D+00 0.549D+00 Coeff: 0.501D-04-0.477D-03-0.697D-03-0.472D-02-0.647D-02-0.159D-02 Coeff: 0.846D-01 0.380D+00 0.549D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=3.86D-07 DE=-1.11D-09 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -1706.30576088 A.U. after 9 cycles Convg = 0.9985D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864790300726D+02 PE=-1.014362753295D+04 EE= 4.433826977235D+03 Leave Link 502 at Thu Jul 17 18:03:35 2008, MaxMem= 1009254400 cpu: 1418.1 (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= 42538 LenC2= 6829 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 18:04:10 2008, MaxMem= 1009254400 cpu: 95.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 18:04:21 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 18:06:57 2008, MaxMem= 1009254400 cpu: 582.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.02279989D+00-3.37615318D-02 8.66389535D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008409 0.000179253 -0.000073282 2 7 -0.000004751 -0.000065515 0.000080860 3 6 -0.000057410 -0.000006564 -0.000047538 4 6 0.000055584 -0.000002533 -0.000049428 5 6 -0.000008120 -0.000006516 0.000017096 6 6 0.000006464 -0.000007014 0.000017124 7 6 -0.000001687 -0.000002636 -0.000019742 8 1 0.000005702 0.000006243 -0.000001228 9 1 -0.000006748 0.000005042 -0.000002416 10 1 0.000001555 -0.000001187 0.000001545 11 1 -0.000003967 -0.000002159 0.000000165 12 1 -0.000001443 -0.000001859 0.000004852 13 47 0.000013406 -0.000031391 0.000014877 14 47 -0.000043561 -0.000078495 0.000006737 15 47 -0.000035898 0.000015859 -0.000009006 16 47 0.000023110 0.000031441 -0.000004666 17 47 0.000045303 -0.000066027 0.000018469 18 47 0.000005817 0.000071133 0.000012929 19 47 -0.000084182 -0.000014254 0.000013107 20 47 0.000001856 -0.000013993 -0.000006459 21 47 0.000080562 -0.000008831 0.000026005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179253 RMS 0.000039955 Leave Link 716 at Thu Jul 17 18:07:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059298 RMS 0.000013314 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.05D+00 RLast= 2.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00196 0.00269 0.00828 0.01004 Eigenvalues --- 0.01230 0.01478 0.01797 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02065 0.02135 0.02160 Eigenvalues --- 0.02363 0.02625 0.02648 0.02720 0.03165 Eigenvalues --- 0.03242 0.03932 0.05111 0.05628 0.05925 Eigenvalues --- 0.05969 0.06548 0.06828 0.07081 0.07487 Eigenvalues --- 0.07738 0.08233 0.08689 0.09322 0.09636 Eigenvalues --- 0.10419 0.12747 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16314 0.22000 0.22070 0.23621 Eigenvalues --- 0.24998 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36299 0.40793 0.42140 0.44570 0.45620 Eigenvalues --- 0.53631 0.585571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.57714089D-07. Quartic linear search produced a step of 0.96403. Iteration 1 RMS(Cart)= 0.00374252 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49674 0.00000 0.00002 -0.00002 0.00000 4.49674 R2 5.54026 -0.00004 0.00002 -0.00086 -0.00084 5.53943 R3 5.52324 -0.00001 0.00113 0.00103 0.00216 5.52540 R4 5.52235 -0.00001 0.00054 0.00088 0.00142 5.52377 R5 5.53721 -0.00003 0.00029 -0.00080 -0.00050 5.53670 R6 2.57004 -0.00006 0.00002 -0.00004 -0.00002 2.57002 R7 2.57001 -0.00006 0.00001 -0.00004 -0.00003 2.56999 R8 2.65551 0.00001 0.00000 0.00000 0.00000 2.65551 R9 2.05180 0.00001 -0.00001 0.00001 0.00000 2.05180 R10 2.65558 0.00001 0.00001 0.00000 0.00001 2.65559 R11 2.05179 0.00001 -0.00001 0.00001 0.00000 2.05179 R12 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66040 -0.00001 0.00000 0.00000 0.00000 2.66040 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R17 5.67313 0.00000 0.00184 0.00062 0.00246 5.67559 R18 5.67653 0.00000 -0.00287 -0.00041 -0.00327 5.67326 R19 5.67770 -0.00001 -0.00309 -0.00048 -0.00356 5.67414 R20 5.67143 0.00000 0.00215 0.00071 0.00286 5.67428 R21 5.25995 -0.00005 0.00043 -0.00032 0.00013 5.26007 R22 7.99288 -0.00002 -0.00544 -0.00038 -0.00584 7.98705 R23 5.26416 -0.00001 -0.00004 -0.00010 -0.00013 5.26403 R24 8.00850 -0.00001 -0.00463 -0.00006 -0.00471 8.00379 R25 5.25353 -0.00002 0.00027 -0.00021 0.00007 5.25360 R26 5.49025 0.00001 -0.00180 -0.00013 -0.00195 5.48830 R27 5.40163 0.00001 0.00240 0.00012 0.00252 5.40416 R28 5.30396 -0.00003 0.00076 -0.00055 0.00022 5.30418 R29 5.48063 0.00001 0.00096 -0.00004 0.00091 5.48154 R30 5.40801 -0.00001 0.00181 -0.00075 0.00105 5.40906 R31 5.30844 -0.00005 -0.00055 -0.00091 -0.00146 5.30699 R32 5.25262 -0.00002 0.00021 -0.00022 0.00000 5.25262 R33 5.40901 -0.00002 0.00158 -0.00080 0.00078 5.40978 R34 5.30890 -0.00005 -0.00048 -0.00089 -0.00136 5.30754 R35 5.30441 -0.00003 0.00074 -0.00051 0.00023 5.30464 R36 5.40172 0.00000 0.00251 0.00014 0.00265 5.40438 A1 2.35428 0.00001 0.00280 0.00088 0.00367 2.35795 A2 2.40432 -0.00002 -0.00271 -0.00086 -0.00358 2.40074 A3 2.41447 -0.00001 -0.00241 -0.00074 -0.00316 2.41131 A4 2.36442 0.00001 0.00303 0.00099 0.00402 2.36844 A5 1.51393 0.00000 -0.00026 -0.00009 -0.00035 1.51358 A6 1.51338 0.00001 -0.00015 -0.00006 -0.00021 1.51317 A7 2.10475 -0.00001 -0.00003 0.00000 -0.00003 2.10472 A8 2.10475 -0.00001 0.00001 -0.00001 0.00000 2.10475 A9 2.07362 0.00002 0.00002 0.00001 0.00004 2.07366 A10 2.13458 0.00000 -0.00001 0.00000 -0.00001 2.13456 A11 2.03177 0.00000 0.00001 0.00001 0.00002 2.03179 A12 2.11684 0.00000 0.00000 -0.00001 -0.00001 2.11683 A13 2.13453 0.00000 -0.00001 0.00000 -0.00002 2.13451 A14 2.03184 0.00000 0.00001 0.00001 0.00002 2.03186 A15 2.11682 0.00000 0.00000 -0.00001 -0.00001 2.11681 A16 2.07407 -0.00001 -0.00001 0.00000 -0.00001 2.07406 A17 2.09149 0.00000 0.00001 0.00000 0.00002 2.09151 A18 2.11762 0.00000 -0.00001 0.00000 -0.00001 2.11762 A19 2.07409 -0.00001 -0.00001 0.00000 -0.00001 2.07408 A20 2.09148 0.00000 0.00001 0.00000 0.00002 2.09150 A21 2.11761 0.00000 -0.00001 0.00000 -0.00001 2.11761 A22 2.07548 0.00000 0.00002 -0.00001 0.00001 2.07550 A23 2.10384 0.00000 -0.00001 0.00000 -0.00001 2.10383 A24 2.10387 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46649 0.00000 0.00004 -0.00011 -0.00006 1.46642 A26 1.99376 0.00000 0.00080 -0.00015 0.00065 1.99441 A27 1.70220 0.00000 0.00032 -0.00020 0.00012 1.70231 A28 1.46606 0.00000 0.00020 -0.00007 0.00014 1.46620 A29 1.70034 0.00000 0.00140 -0.00005 0.00135 1.70169 A30 1.99224 0.00000 0.00050 -0.00009 0.00040 1.99264 A31 1.99234 0.00000 0.00046 -0.00010 0.00035 1.99269 A32 1.69791 -0.00001 0.00122 -0.00012 0.00110 1.69900 A33 1.99368 0.00000 0.00077 -0.00016 0.00062 1.99430 A34 1.69954 0.00000 0.00023 -0.00025 -0.00001 1.69953 A35 1.54192 0.00000 0.00061 -0.00007 0.00054 1.54246 A36 3.00168 0.00000 0.00133 -0.00022 0.00110 3.00277 A37 1.54143 0.00000 0.00074 -0.00004 0.00071 1.54213 A38 1.54159 0.00000 0.00002 -0.00005 -0.00003 1.54156 A39 2.27996 -0.00001 0.00175 -0.00029 0.00146 2.28142 A40 1.54146 0.00000 -0.00004 -0.00007 -0.00012 1.54135 A41 1.65012 0.00000 -0.00033 0.00016 -0.00017 1.64995 A42 2.08930 -0.00001 0.00076 -0.00003 0.00073 2.09003 A43 1.88066 0.00000 0.00081 0.00006 0.00087 1.88153 A44 1.56931 0.00000 0.00039 0.00004 0.00044 1.56975 A45 2.07875 0.00000 -0.00123 -0.00023 -0.00146 2.07729 A46 2.59283 0.00000 -0.00033 -0.00001 -0.00035 2.59248 A47 2.16469 0.00001 -0.00274 -0.00001 -0.00275 2.16194 A48 1.65271 -0.00001 0.00038 0.00000 0.00038 1.65309 A49 2.09094 0.00000 -0.00008 -0.00001 -0.00009 2.09085 A50 1.88390 0.00000 0.00086 -0.00034 0.00052 1.88442 A51 1.57212 0.00000 -0.00040 -0.00005 -0.00045 1.57167 A52 2.07602 -0.00001 0.00093 0.00024 0.00117 2.07718 A53 2.59415 0.00000 -0.00068 0.00002 -0.00066 2.59349 A54 2.15993 0.00000 -0.00056 0.00043 -0.00014 2.15979 A55 1.65265 0.00000 0.00054 0.00004 0.00058 1.65323 A56 2.09091 0.00000 0.00017 0.00005 0.00023 2.09114 A57 1.88672 0.00000 0.00112 -0.00024 0.00088 1.88761 A58 1.57131 0.00000 -0.00012 0.00003 -0.00009 1.57121 A59 2.59158 0.00001 -0.00055 0.00005 -0.00050 2.59108 A60 2.07536 -0.00001 0.00108 0.00028 0.00136 2.07672 A61 2.15517 0.00000 -0.00101 0.00028 -0.00074 2.15443 A62 1.65103 0.00000 -0.00044 0.00013 -0.00031 1.65072 A63 1.88404 0.00000 0.00088 0.00010 0.00098 1.88501 A64 2.09024 -0.00001 0.00064 -0.00006 0.00058 2.09083 A65 1.57045 0.00000 0.00013 -0.00003 0.00011 1.57056 A66 2.59218 -0.00001 -0.00067 -0.00011 -0.00079 2.59139 A67 2.07949 0.00000 -0.00136 -0.00027 -0.00163 2.07786 A68 2.15958 0.00001 -0.00290 -0.00010 -0.00300 2.15658 D1 -2.35032 -0.00002 -0.00425 -0.00175 -0.00604 -2.35635 D2 0.77988 -0.00002 -0.00445 -0.00131 -0.00580 0.77408 D3 2.41787 -0.00002 -0.00458 -0.00175 -0.00630 2.41157 D4 -0.73512 -0.00001 -0.00477 -0.00132 -0.00606 -0.74118 D5 0.74514 0.00001 0.00171 0.00062 0.00230 0.74744 D6 -2.40785 0.00002 0.00152 0.00105 0.00254 -2.40530 D7 -0.79076 0.00001 0.00081 0.00035 0.00120 -0.78955 D8 2.33944 0.00002 0.00062 0.00079 0.00144 2.34089 D9 3.11103 0.00002 0.00482 0.00146 0.00631 3.11734 D10 2.16979 0.00002 0.00577 0.00146 0.00726 2.17705 D11 -1.50892 0.00002 0.00296 0.00148 0.00446 -1.50446 D12 0.00015 -0.00001 0.00095 -0.00009 0.00085 0.00100 D13 -0.94110 0.00000 0.00190 -0.00009 0.00181 -0.93929 D14 1.66338 0.00000 -0.00092 -0.00007 -0.00099 1.66238 D15 3.09502 0.00002 0.00490 0.00144 0.00631 3.10133 D16 -2.24790 0.00001 0.00545 0.00150 0.00692 -2.24098 D17 1.43218 0.00002 0.00526 0.00123 0.00647 1.43865 D18 0.00049 0.00000 0.00096 -0.00008 0.00088 0.00137 D19 0.94076 -0.00002 0.00151 -0.00003 0.00148 0.94224 D20 -1.66235 -0.00001 0.00132 -0.00029 0.00104 -1.66131 D21 -3.10901 -0.00002 -0.00528 -0.00162 -0.00687 -3.11587 D22 2.23420 -0.00001 -0.00590 -0.00169 -0.00757 2.22663 D23 -1.45060 -0.00002 -0.00576 -0.00146 -0.00720 -1.45780 D24 -0.00015 0.00001 -0.00094 0.00009 -0.00085 -0.00100 D25 -0.94013 0.00002 -0.00157 0.00002 -0.00155 -0.94168 D26 1.65826 0.00001 -0.00142 0.00025 -0.00118 1.65708 D27 -3.09697 -0.00002 -0.00444 -0.00129 -0.00576 -3.10273 D28 1.52644 -0.00002 -0.00226 -0.00119 -0.00348 1.52296 D29 -2.15522 -0.00002 -0.00547 -0.00132 -0.00682 -2.16205 D30 -0.00050 0.00000 -0.00096 0.00008 -0.00088 -0.00137 D31 -1.66028 0.00000 0.00122 0.00018 0.00141 -1.65887 D32 0.94125 0.00000 -0.00200 0.00006 -0.00194 0.93931 D33 3.13025 0.00001 -0.00025 0.00049 0.00024 3.13049 D34 -0.01108 0.00001 -0.00029 0.00046 0.00017 -0.01090 D35 -0.00015 0.00000 -0.00006 0.00006 0.00000 -0.00014 D36 -3.14147 0.00000 -0.00010 0.00003 -0.00006 -3.14154 D37 -3.13023 -0.00001 0.00025 -0.00049 -0.00024 -3.13048 D38 0.01107 -0.00001 0.00029 -0.00046 -0.00017 0.01091 D39 0.00016 0.00000 0.00006 -0.00006 0.00000 0.00016 D40 3.14147 0.00000 0.00010 -0.00003 0.00007 3.14154 D41 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 D42 -3.14143 0.00000 -0.00001 -0.00002 -0.00002 -3.14145 D43 3.14133 0.00000 0.00006 0.00000 0.00006 3.14139 D44 -0.00011 0.00000 0.00003 0.00001 0.00004 -0.00006 D45 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00004 D46 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D47 -3.14134 0.00000 -0.00006 0.00000 -0.00007 -3.14141 D48 0.00009 0.00000 -0.00004 -0.00002 -0.00005 0.00004 D49 0.00010 0.00000 0.00002 -0.00001 0.00001 0.00012 D50 -3.14142 0.00000 -0.00001 0.00002 0.00001 -3.14141 D51 3.14154 0.00000 0.00005 -0.00002 0.00003 3.14157 D52 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D53 -0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00010 D54 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14143 D55 -3.14152 0.00000 -0.00004 0.00002 -0.00003 -3.14155 D56 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 D57 -0.00014 0.00000 -0.00092 0.00009 -0.00083 -0.00098 D58 0.91097 0.00001 -0.00050 -0.00001 -0.00051 0.91046 D59 -0.68739 0.00001 -0.00143 0.00018 -0.00125 -0.68864 D60 -0.00048 0.00000 -0.00094 0.00008 -0.00086 -0.00134 D61 0.68631 0.00000 -0.00044 0.00004 -0.00041 0.68590 D62 -0.91062 0.00000 -0.00118 0.00013 -0.00104 -0.91166 D63 0.00014 0.00000 0.00093 -0.00009 0.00084 0.00098 D64 0.91025 0.00000 0.00109 -0.00015 0.00094 0.91119 D65 -0.68545 0.00000 0.00053 -0.00001 0.00052 -0.68493 D66 0.00048 0.00000 0.00094 -0.00008 0.00086 0.00134 D67 -0.91030 -0.00001 0.00037 -0.00001 0.00036 -0.90994 D68 0.68629 -0.00001 0.00141 -0.00019 0.00122 0.68751 D69 0.00010 0.00000 0.00004 0.00001 0.00004 0.00014 D70 -0.95428 0.00000 0.00062 0.00024 0.00086 -0.95342 D71 0.94915 0.00000 0.00139 0.00017 0.00155 0.95070 D72 -0.00523 0.00000 0.00197 0.00040 0.00236 -0.00287 D73 -0.00010 0.00000 -0.00004 -0.00001 -0.00005 -0.00015 D74 0.32663 -0.00001 0.00280 -0.00019 0.00261 0.32924 D75 -0.31697 0.00001 -0.00253 0.00035 -0.00218 -0.31915 D76 0.00977 0.00000 0.00031 0.00016 0.00047 0.01024 D77 -0.00010 0.00000 -0.00004 -0.00001 -0.00005 -0.00015 D78 -0.32638 0.00000 -0.00309 0.00006 -0.00303 -0.32941 D79 0.31703 -0.00001 0.00228 -0.00033 0.00195 0.31898 D80 -0.00925 0.00000 -0.00077 -0.00027 -0.00103 -0.01028 D81 0.00010 0.00000 0.00004 0.00001 0.00004 0.00014 D82 -0.94942 0.00000 -0.00114 -0.00011 -0.00125 -0.95066 D83 0.95380 0.00000 -0.00033 -0.00017 -0.00050 0.95330 D84 0.00429 0.00000 -0.00150 -0.00029 -0.00179 0.00249 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021492 0.001800 NO RMS Displacement 0.003742 0.001200 NO Predicted change in Energy=-1.103053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 18:07:19 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012981 -0.043201 -0.256390 2 7 0 0.004355 -0.033725 2.123148 3 6 0 1.172448 -0.015925 2.819445 4 6 0 -1.168816 -0.032957 2.811054 5 6 0 1.209150 0.003392 4.224069 6 6 0 -1.215785 -0.014230 4.215423 7 6 0 -0.005942 0.004339 4.935077 8 1 0 2.085267 -0.017179 2.231524 9 1 0 -2.077320 -0.047461 2.216678 10 1 0 2.164538 0.017348 4.739183 11 1 0 -2.174918 -0.014163 4.723718 12 1 0 -0.009907 0.019217 6.021539 13 47 0 -0.004055 0.072805 -4.614326 14 47 0 -1.461462 1.392448 -2.343894 15 47 0 -1.432674 -1.386608 -2.413845 16 47 0 1.467883 -1.358851 -2.423545 17 47 0 1.442677 1.419735 -2.354027 18 47 0 0.023065 -2.707979 -4.494198 19 47 0 3.846539 0.065767 -2.871712 20 47 0 -0.030007 2.845555 -4.348295 21 47 0 -3.844329 -0.009064 -2.829833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379573 0.000000 3 C 3.287228 1.359995 0.000000 4 C 3.287242 1.359979 2.341341 0.000000 5 C 4.637619 2.422143 1.405236 2.766343 0.000000 6 C 4.637653 2.422134 2.766300 1.405279 2.425015 7 C 5.191720 2.812205 2.421759 2.421805 1.407829 8 H 3.238019 2.083798 1.085767 3.305323 2.176750 9 H 3.238123 2.083820 3.305346 1.085759 3.851375 10 H 5.439542 3.393028 2.161190 3.851163 1.085497 11 H 5.439598 3.393019 3.851119 2.161222 3.420801 12 H 6.278281 3.898776 3.413591 3.413650 2.171923 13 Ag 4.359512 6.738321 7.526817 7.516922 8.921541 14 Ag 2.931338 4.912948 5.964987 5.356390 7.224942 15 Ag 2.923914 4.947692 6.004395 5.403847 7.278272 16 Ag 2.923052 4.956843 5.420302 6.009260 6.790686 17 Ag 2.929896 4.922034 5.375774 5.967266 6.732897 18 Ag 5.006012 7.137314 7.877665 7.870389 9.206873 19 Ag 4.641977 6.302453 6.288617 7.580063 7.570324 20 Ag 5.009036 7.083150 7.810919 7.799936 9.115855 21 Ag 4.637091 6.272559 7.555292 6.243280 8.677288 6 7 8 9 10 6 C 0.000000 7 C 1.407823 0.000000 8 H 3.851339 3.418014 0.000000 9 H 2.176771 3.418038 4.162724 0.000000 10 H 3.420805 2.179341 2.509149 4.935645 0.000000 11 H 1.085495 2.179329 4.935607 2.509160 4.339598 12 H 2.171938 1.086571 4.330738 4.330775 2.524411 13 Ag 8.912930 9.549649 7.158144 7.139713 9.601770 14 Ag 6.712954 7.551742 5.958254 4.821975 8.075194 15 Ag 6.773305 7.614261 5.985875 4.863191 8.128766 16 Ag 7.286013 7.627567 4.883740 5.984971 7.326931 17 Ag 7.230584 7.565242 4.848187 5.952679 7.266456 18 Ag 9.200464 9.811664 7.531827 7.518366 9.862486 19 Ag 8.709822 8.705822 5.399257 7.810034 7.794690 20 Ag 9.106136 9.708454 7.480885 7.460557 9.767140 21 Ag 7.519635 8.661826 7.795993 5.347061 9.664221 11 12 13 14 15 11 H 0.000000 12 H 2.524427 0.000000 13 Ag 9.587454 10.636001 0.000000 14 Ag 7.241458 8.600770 3.003390 0.000000 15 Ag 7.306117 8.669275 3.002158 2.780086 0.000000 16 Ag 8.133975 8.683454 3.002625 4.019584 2.900706 17 Ag 8.076975 8.615193 3.002700 2.904285 4.018307 18 Ag 9.851789 10.863674 2.783509 4.862215 2.862353 19 Ag 9.693033 9.693516 4.226563 5.496686 5.494464 20 Ag 9.750900 10.748118 2.785605 2.859756 4.860121 21 Ag 7.735831 9.646262 4.235424 2.806853 2.808336 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779569 0.000000 18 Ag 2.862734 4.861446 0.000000 19 Ag 2.808629 2.807094 4.994505 0.000000 20 Ag 4.860593 2.859872 5.555704 4.993509 0.000000 21 Ag 5.496052 5.497299 5.001099 7.691346 5.000363 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.110219 -0.037940 -0.066503 2 7 0 -4.489656 -0.060339 -0.054371 3 6 0 -5.170700 -1.237502 -0.046918 4 6 0 -5.192741 1.103729 -0.041709 5 6 0 -6.574704 -1.292643 -0.026430 6 6 0 -6.597578 1.132258 -0.021016 7 6 0 -7.301434 -0.086960 -0.013166 8 1 0 -4.570973 -2.142548 -0.057482 9 1 0 -4.610234 2.019980 -0.048222 10 1 0 -7.077348 -2.254736 -0.020996 11 1 0 -7.118288 2.084659 -0.011284 12 1 0 -8.387837 -0.097261 0.002925 13 47 0 2.247264 0.034646 0.044941 14 47 0 -0.040314 1.449827 1.380832 15 47 0 0.026654 1.448321 -1.398447 16 47 0 0.074062 -1.451998 -1.398265 17 47 0 0.007573 -1.454063 1.380508 18 47 0 2.124145 0.032352 -2.735843 19 47 0 0.554805 -3.838037 0.003198 20 47 0 1.984262 0.030827 2.818100 21 47 0 0.412942 3.852000 0.001502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762922 0.0696052 0.0565703 Leave Link 202 at Thu Jul 17 18:07:30 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.9238563983 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 Thu Jul 17 18:07:41 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= 42538 LenC2= 6827 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 18:08:07 2008, MaxMem= 1009254400 cpu: 59.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 18:08:18 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.9799031485 Leave Link 401 at Thu Jul 17 18:08:46 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30573894391 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30573894391 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=8.70D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 E= -1706.30576147673 Delta-E= -0.000022532815 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576147673 IErMin= 2 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.105D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=2.08D-04 DE=-2.25D-05 OVMax= 6.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.12D-06 CP: 1.00D+00 1.08D+00 E= -1706.30576132554 Delta-E= 0.000000151188 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30576147673 IErMin= 2 ErrMin= 3.43D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.673D+00 0.373D+00 Coeff: -0.463D-01 0.673D+00 0.373D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=1.45D-04 DE= 1.51D-07 OVMax= 4.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 1.09D+00 4.72D-01 E= -1706.30576192369 Delta-E= -0.000000598147 Rises=F Damp=F DIIS: error= 9.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576192369 IErMin= 4 ErrMin= 9.99D-06 ErrMax= 9.99D-06 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.198D+00 0.228D+00 0.591D+00 Coeff: -0.169D-01 0.198D+00 0.228D+00 0.591D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=7.35D-05 DE=-5.98D-07 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.09D+00 4.80D-01 5.89D-01 E= -1706.30576196466 Delta-E= -0.000000040971 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576196466 IErMin= 5 ErrMin= 3.96D-06 ErrMax= 3.96D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.349D-01 0.925D-01 0.319D+00 0.558D+00 Coeff: -0.431D-02 0.349D-01 0.925D-01 0.319D+00 0.558D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.91D-05 DE=-4.10D-08 OVMax= 3.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 1.09D+00 5.04D-01 6.09D-01 8.35D-01 E= -1706.30576196775 Delta-E= -0.000000003090 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576196775 IErMin= 6 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.125D-01 0.181D-01 0.962D-01 0.331D+00 0.566D+00 Coeff: 0.204D-03-0.125D-01 0.181D-01 0.962D-01 0.331D+00 0.566D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=6.54D-06 DE=-3.09D-09 OVMax= 1.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.09D+00 5.10D-01 6.35D-01 8.49D-01 CP: 7.29D-01 E= -1706.30576196799 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576196799 IErMin= 7 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.915D-02 0.196D-02 0.269D-01 0.128D+00 0.298D+00 Coeff-Com: 0.554D+00 Coeff: 0.416D-03-0.915D-02 0.196D-02 0.269D-01 0.128D+00 0.298D+00 Coeff: 0.554D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.97D-06 DE=-2.40D-10 OVMax= 6.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.09D+00 5.10D-01 6.39D-01 8.60D-01 CP: 7.51D-01 8.35D-01 E= -1706.30576196870 Delta-E= -0.000000000712 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576196870 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 5.41D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.273D-02-0.139D-02-0.147D-02 0.158D-01 0.660D-01 Coeff-Com: 0.290D+00 0.633D+00 Coeff: 0.171D-03-0.273D-02-0.139D-02-0.147D-02 0.158D-01 0.660D-01 Coeff: 0.290D+00 0.633D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=8.07D-07 DE=-7.12D-10 OVMax= 3.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.09D+00 5.10D-01 6.39D-01 8.66D-01 CP: 7.74D-01 8.98D-01 8.42D-01 E= -1706.30576196907 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576196907 IErMin= 9 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 5.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.515D-03-0.917D-03-0.486D-02-0.723D-02 0.771D-03 Coeff-Com: 0.110D+00 0.377D+00 0.525D+00 Coeff: 0.539D-04-0.515D-03-0.917D-03-0.486D-02-0.723D-02 0.771D-03 Coeff: 0.110D+00 0.377D+00 0.525D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.60D-07 DE=-3.67D-10 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.38D-09 CP: 1.00D+00 1.09D+00 5.10D-01 6.38D-01 8.71D-01 CP: 7.77D-01 9.24D-01 9.29D-01 8.33D-01 E= -1706.30576196868 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30576196907 IErMin=10 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 7.75D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.317D-03-0.186D-03-0.246D-02-0.812D-02-0.142D-01 Coeff-Com: 0.622D-02 0.788D-01 0.242D+00 0.697D+00 Coeff: -0.602D-05 0.317D-03-0.186D-03-0.246D-02-0.812D-02-0.142D-01 Coeff: 0.622D-02 0.788D-01 0.242D+00 0.697D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=1.18D-07 DE= 3.86D-10 OVMax= 7.25D-07 SCF Done: E(RB+HF-LYP) = -1706.30576197 A.U. after 10 cycles Convg = 0.4976D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864790573498D+02 PE=-1.014344613506D+04 EE= 4.433737459343D+03 Leave Link 502 at Thu Jul 17 18:15:25 2008, MaxMem= 1009254400 cpu: 1546.4 (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= 42538 LenC2= 6827 LenP2D= 27727. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 18:15:59 2008, MaxMem= 1009254400 cpu: 95.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 18:16:10 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 18:18:48 2008, MaxMem= 1009254400 cpu: 585.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02448171D+00-3.52929397D-02 5.37074307D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008491 0.000155672 -0.000103704 2 7 -0.000004654 -0.000043687 0.000060016 3 6 -0.000051654 -0.000009545 -0.000034888 4 6 0.000048894 -0.000007689 -0.000036843 5 6 -0.000010279 -0.000006780 0.000014362 6 6 0.000008372 -0.000007103 0.000014008 7 6 -0.000001550 -0.000001649 -0.000016027 8 1 0.000004790 0.000008101 -0.000002224 9 1 -0.000005872 0.000007120 -0.000003448 10 1 0.000002067 -0.000000945 0.000000666 11 1 -0.000004566 -0.000001804 -0.000000687 12 1 -0.000001532 -0.000002319 0.000004146 13 47 0.000014166 0.000038139 0.000014551 14 47 -0.000009213 -0.000066180 -0.000041133 15 47 -0.000010394 -0.000017746 -0.000005169 16 47 0.000004340 -0.000004886 -0.000000324 17 47 0.000006781 -0.000057633 -0.000029228 18 47 0.000002469 0.000091911 0.000061556 19 47 -0.000050114 -0.000006096 0.000016657 20 47 0.000003741 -0.000064863 0.000057513 21 47 0.000045720 -0.000002018 0.000030198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155672 RMS 0.000037353 Leave Link 716 at Thu Jul 17 18:18:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051075 RMS 0.000013772 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 9.89D-01 RLast= 3.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00198 0.00283 0.00767 0.00988 Eigenvalues --- 0.01170 0.01505 0.01807 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02065 0.02135 0.02160 Eigenvalues --- 0.02388 0.02490 0.02629 0.02723 0.03164 Eigenvalues --- 0.03242 0.03477 0.05275 0.05628 0.05926 Eigenvalues --- 0.06006 0.06557 0.06825 0.07082 0.07588 Eigenvalues --- 0.07717 0.08293 0.08689 0.09324 0.10152 Eigenvalues --- 0.10420 0.12740 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16316 0.22000 0.22071 0.23626 Eigenvalues --- 0.24998 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36299 0.40793 0.42121 0.44570 0.45642 Eigenvalues --- 0.53631 0.583351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38049910D-07. Quartic linear search produced a step of 0.79211. Iteration 1 RMS(Cart)= 0.00375520 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49674 0.00000 0.00000 -0.00001 0.00000 4.49674 R2 5.53943 -0.00004 -0.00066 -0.00062 -0.00128 5.53815 R3 5.52540 -0.00002 0.00171 0.00060 0.00231 5.52771 R4 5.52377 -0.00002 0.00113 0.00048 0.00161 5.52538 R5 5.53670 -0.00004 -0.00040 -0.00062 -0.00102 5.53568 R6 2.57002 -0.00005 -0.00002 0.00000 -0.00002 2.57000 R7 2.56999 -0.00005 -0.00002 0.00000 -0.00002 2.56997 R8 2.65551 0.00001 0.00000 -0.00001 0.00000 2.65551 R9 2.05180 0.00001 0.00000 0.00000 0.00000 2.05180 R10 2.65559 0.00001 0.00001 -0.00001 0.00000 2.65560 R11 2.05179 0.00001 0.00000 0.00000 0.00000 2.05179 R12 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66040 -0.00001 0.00000 0.00000 0.00000 2.66040 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R17 5.67559 -0.00002 0.00195 -0.00022 0.00172 5.67731 R18 5.67326 0.00002 -0.00259 -0.00026 -0.00285 5.67040 R19 5.67414 0.00001 -0.00282 -0.00032 -0.00314 5.67100 R20 5.67428 -0.00002 0.00226 -0.00016 0.00211 5.67639 R21 5.26007 -0.00004 0.00010 -0.00010 0.00001 5.26008 R22 7.98705 -0.00001 -0.00462 0.00053 -0.00411 7.98294 R23 5.26403 -0.00003 -0.00010 -0.00062 -0.00071 5.26332 R24 8.00379 0.00000 -0.00373 0.00086 -0.00288 8.00091 R25 5.25360 -0.00001 0.00005 -0.00035 -0.00028 5.25332 R26 5.48830 0.00001 -0.00155 0.00070 -0.00086 5.48744 R27 5.40416 -0.00003 0.00200 -0.00011 0.00189 5.40605 R28 5.30418 -0.00003 0.00017 -0.00014 0.00004 5.30422 R29 5.48154 0.00001 0.00072 -0.00050 0.00020 5.48174 R30 5.40906 -0.00004 0.00083 -0.00057 0.00026 5.40932 R31 5.30699 -0.00003 -0.00116 -0.00027 -0.00142 5.30556 R32 5.25262 -0.00002 0.00000 -0.00035 -0.00033 5.25229 R33 5.40978 -0.00004 0.00061 -0.00059 0.00002 5.40980 R34 5.30754 -0.00003 -0.00108 -0.00026 -0.00133 5.30621 R35 5.30464 -0.00002 0.00018 -0.00011 0.00008 5.30472 R36 5.40438 -0.00004 0.00210 -0.00008 0.00202 5.40639 A1 2.35795 0.00001 0.00291 0.00082 0.00372 2.36167 A2 2.40074 -0.00002 -0.00284 -0.00087 -0.00372 2.39701 A3 2.41131 -0.00002 -0.00250 -0.00074 -0.00326 2.40806 A4 2.36844 0.00001 0.00318 0.00095 0.00412 2.37256 A5 1.51358 0.00001 -0.00028 -0.00004 -0.00032 1.51326 A6 1.51317 0.00001 -0.00016 -0.00002 -0.00018 1.51299 A7 2.10472 0.00000 -0.00003 0.00002 0.00000 2.10472 A8 2.10475 -0.00001 0.00000 0.00001 0.00001 2.10476 A9 2.07366 0.00001 0.00003 -0.00002 0.00001 2.07367 A10 2.13456 0.00000 -0.00001 0.00001 0.00000 2.13456 A11 2.03179 0.00000 0.00002 -0.00001 0.00000 2.03179 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13451 0.00000 -0.00001 0.00001 0.00000 2.13451 A14 2.03186 0.00000 0.00002 -0.00001 0.00001 2.03187 A15 2.11681 0.00000 -0.00001 0.00000 -0.00001 2.11681 A16 2.07406 -0.00001 -0.00001 0.00001 0.00000 2.07406 A17 2.09151 0.00000 0.00001 0.00000 0.00001 2.09152 A18 2.11762 0.00000 0.00000 0.00000 -0.00001 2.11761 A19 2.07408 -0.00001 -0.00001 0.00001 0.00000 2.07408 A20 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A21 2.11761 0.00000 0.00000 0.00000 -0.00001 2.11760 A22 2.07550 -0.00001 0.00001 -0.00001 0.00000 2.07549 A23 2.10383 0.00000 -0.00001 0.00001 0.00000 2.10383 A24 2.10386 0.00000 0.00000 0.00001 0.00000 2.10386 A25 1.46642 0.00000 -0.00005 0.00002 -0.00003 1.46640 A26 1.99441 -0.00001 0.00052 -0.00010 0.00041 1.99482 A27 1.70231 0.00000 0.00009 0.00004 0.00013 1.70245 A28 1.46620 0.00000 0.00011 0.00005 0.00015 1.46635 A29 1.70169 0.00000 0.00107 -0.00015 0.00092 1.70261 A30 1.99264 0.00000 0.00032 0.00003 0.00035 1.99299 A31 1.99269 0.00000 0.00028 0.00003 0.00031 1.99299 A32 1.69900 -0.00001 0.00087 -0.00021 0.00066 1.69967 A33 1.99430 -0.00001 0.00049 -0.00010 0.00039 1.99468 A34 1.69953 0.00000 -0.00001 -0.00001 -0.00002 1.69950 A35 1.54246 -0.00001 0.00043 -0.00014 0.00028 1.54274 A36 3.00277 -0.00001 0.00087 -0.00006 0.00081 3.00358 A37 1.54213 -0.00001 0.00056 -0.00013 0.00043 1.54256 A38 1.54156 0.00000 -0.00002 0.00011 0.00008 1.54164 A39 2.28142 -0.00001 0.00116 -0.00026 0.00090 2.28232 A40 1.54135 0.00000 -0.00009 0.00009 0.00000 1.54134 A41 1.64995 0.00000 -0.00013 0.00010 -0.00003 1.64992 A42 2.09003 -0.00001 0.00058 -0.00022 0.00036 2.09039 A43 1.88153 0.00000 0.00069 -0.00003 0.00065 1.88218 A44 1.56975 0.00000 0.00035 -0.00009 0.00026 1.57000 A45 2.07729 0.00001 -0.00116 -0.00009 -0.00125 2.07604 A46 2.59248 0.00000 -0.00027 0.00003 -0.00025 2.59224 A47 2.16194 0.00002 -0.00218 0.00040 -0.00178 2.16016 A48 1.65309 -0.00001 0.00030 -0.00012 0.00018 1.65327 A49 2.09085 -0.00001 -0.00007 0.00008 0.00001 2.09086 A50 1.88442 0.00000 0.00041 -0.00031 0.00010 1.88452 A51 1.57167 0.00000 -0.00036 0.00009 -0.00027 1.57140 A52 2.07718 -0.00001 0.00092 0.00008 0.00100 2.07819 A53 2.59349 0.00000 -0.00052 0.00024 -0.00028 2.59321 A54 2.15979 0.00001 -0.00011 0.00032 0.00021 2.16000 A55 1.65323 -0.00001 0.00046 -0.00009 0.00037 1.65360 A56 2.09114 -0.00001 0.00018 0.00012 0.00031 2.09144 A57 1.88761 0.00000 0.00070 -0.00023 0.00046 1.88807 A58 1.57121 0.00000 -0.00007 0.00014 0.00006 1.57127 A59 2.59108 0.00000 -0.00040 0.00025 -0.00015 2.59092 A60 2.07672 -0.00001 0.00108 0.00011 0.00119 2.07791 A61 2.15443 0.00000 -0.00059 0.00020 -0.00039 2.15404 A62 1.65072 0.00000 -0.00025 0.00009 -0.00015 1.65057 A63 1.88501 0.00000 0.00077 0.00001 0.00078 1.88580 A64 2.09083 -0.00001 0.00046 -0.00023 0.00023 2.09106 A65 1.57056 0.00000 0.00008 -0.00014 -0.00005 1.57051 A66 2.59139 0.00000 -0.00063 -0.00006 -0.00069 2.59071 A67 2.07786 0.00000 -0.00129 -0.00012 -0.00141 2.07645 A68 2.15658 0.00001 -0.00238 0.00030 -0.00208 2.15449 D1 -2.35635 -0.00002 -0.00478 -0.00210 -0.00692 -2.36328 D2 0.77408 -0.00002 -0.00459 -0.00153 -0.00616 0.76792 D3 2.41157 -0.00002 -0.00499 -0.00201 -0.00696 2.40461 D4 -0.74118 -0.00001 -0.00480 -0.00144 -0.00620 -0.74738 D5 0.74744 0.00001 0.00182 0.00036 0.00214 0.74958 D6 -2.40530 0.00002 0.00201 0.00093 0.00290 -2.40240 D7 -0.78955 0.00001 0.00095 0.00016 0.00115 -0.78840 D8 2.34089 0.00002 0.00114 0.00073 0.00191 2.34280 D9 3.11734 0.00002 0.00500 0.00131 0.00635 3.12369 D10 2.17705 0.00001 0.00575 0.00128 0.00707 2.18412 D11 -1.50446 0.00003 0.00354 0.00165 0.00523 -1.49923 D12 0.00100 -0.00001 0.00068 -0.00031 0.00036 0.00136 D13 -0.93929 -0.00001 0.00143 -0.00034 0.00109 -0.93820 D14 1.66238 0.00000 -0.00079 0.00003 -0.00076 1.66162 D15 3.10133 0.00001 0.00500 0.00126 0.00622 3.10755 D16 -2.24098 0.00000 0.00548 0.00122 0.00667 -2.23432 D17 1.43865 0.00002 0.00513 0.00098 0.00607 1.44472 D18 0.00137 -0.00001 0.00069 -0.00030 0.00040 0.00177 D19 0.94224 -0.00002 0.00117 -0.00033 0.00084 0.94308 D20 -1.66131 -0.00001 0.00082 -0.00057 0.00025 -1.66106 D21 -3.11587 -0.00002 -0.00544 -0.00144 -0.00685 -3.12272 D22 2.22663 -0.00001 -0.00599 -0.00143 -0.00739 2.21925 D23 -1.45780 -0.00002 -0.00570 -0.00123 -0.00690 -1.46469 D24 -0.00100 0.00001 -0.00068 0.00031 -0.00036 -0.00136 D25 -0.94168 0.00002 -0.00123 0.00033 -0.00090 -0.94258 D26 1.65708 0.00001 -0.00094 0.00053 -0.00042 1.65666 D27 -3.10273 -0.00001 -0.00456 -0.00113 -0.00573 -3.10846 D28 1.52296 -0.00002 -0.00275 -0.00136 -0.00415 1.51880 D29 -2.16205 -0.00001 -0.00541 -0.00112 -0.00656 -2.16861 D30 -0.00137 0.00001 -0.00069 0.00030 -0.00039 -0.00176 D31 -1.65887 0.00000 0.00112 0.00006 0.00118 -1.65768 D32 0.93931 0.00001 -0.00153 0.00031 -0.00122 0.93809 D33 3.13049 0.00001 0.00019 0.00053 0.00072 3.13121 D34 -0.01090 0.00001 0.00014 0.00053 0.00066 -0.01024 D35 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00018 D36 -3.14154 0.00000 -0.00005 -0.00003 -0.00008 3.14156 D37 -3.13048 -0.00001 -0.00019 -0.00053 -0.00072 -3.13119 D38 0.01091 -0.00001 -0.00013 -0.00053 -0.00066 0.01024 D39 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D40 3.14154 0.00000 0.00006 0.00003 0.00009 -3.14156 D41 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D42 -3.14145 0.00000 -0.00002 0.00000 -0.00002 -3.14147 D43 3.14139 0.00000 0.00005 0.00002 0.00007 3.14146 D44 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00003 D45 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00005 D46 3.14141 0.00000 0.00002 0.00000 0.00002 3.14143 D47 -3.14141 0.00000 -0.00005 -0.00002 -0.00007 -3.14148 D48 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 D49 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00012 D50 -3.14141 0.00000 0.00001 -0.00004 -0.00003 -3.14144 D51 3.14157 0.00000 0.00003 0.00002 0.00004 -3.14157 D52 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 D53 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D54 3.14143 0.00000 -0.00001 0.00004 0.00003 3.14145 D55 -3.14155 0.00000 -0.00002 -0.00001 -0.00004 -3.14158 D56 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D57 -0.00098 0.00001 -0.00066 0.00031 -0.00035 -0.00133 D58 0.91046 0.00000 -0.00040 0.00028 -0.00013 0.91033 D59 -0.68864 0.00001 -0.00099 0.00043 -0.00056 -0.68920 D60 -0.00134 0.00001 -0.00068 0.00029 -0.00039 -0.00173 D61 0.68590 0.00001 -0.00032 0.00026 -0.00006 0.68585 D62 -0.91166 0.00001 -0.00083 0.00021 -0.00061 -0.91227 D63 0.00098 -0.00001 0.00066 -0.00031 0.00035 0.00133 D64 0.91119 -0.00001 0.00074 -0.00023 0.00051 0.91169 D65 -0.68493 0.00000 0.00041 -0.00024 0.00017 -0.68477 D66 0.00134 -0.00001 0.00068 -0.00029 0.00039 0.00173 D67 -0.90994 0.00000 0.00028 -0.00027 0.00001 -0.90993 D68 0.68751 -0.00001 0.00096 -0.00044 0.00053 0.68803 D69 0.00014 0.00000 0.00004 0.00000 0.00003 0.00017 D70 -0.95342 0.00000 0.00068 -0.00002 0.00066 -0.95276 D71 0.95070 -0.00001 0.00123 -0.00013 0.00110 0.95180 D72 -0.00287 -0.00001 0.00187 -0.00014 0.00173 -0.00114 D73 -0.00015 0.00000 -0.00004 0.00000 -0.00003 -0.00018 D74 0.32924 -0.00001 0.00207 -0.00046 0.00160 0.33084 D75 -0.31915 0.00001 -0.00173 0.00065 -0.00108 -0.32023 D76 0.01024 0.00000 0.00037 0.00018 0.00055 0.01080 D77 -0.00015 0.00000 -0.00004 0.00000 -0.00003 -0.00018 D78 -0.32941 0.00001 -0.00240 0.00029 -0.00211 -0.33153 D79 0.31898 -0.00001 0.00155 -0.00052 0.00103 0.32001 D80 -0.01028 0.00000 -0.00082 -0.00023 -0.00105 -0.01134 D81 0.00014 0.00000 0.00004 0.00000 0.00003 0.00017 D82 -0.95066 0.00001 -0.00099 0.00015 -0.00084 -0.95150 D83 0.95330 0.00000 -0.00040 0.00004 -0.00036 0.95294 D84 0.00249 0.00001 -0.00142 0.00019 -0.00122 0.00127 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.020183 0.001800 NO RMS Displacement 0.003755 0.001200 NO Predicted change in Energy=-5.910404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 18:19:10 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.013423 -0.033241 -0.255862 2 7 0 0.004475 -0.029688 2.123690 3 6 0 1.172496 -0.015981 2.820180 4 6 0 -1.168777 -0.029163 2.811435 5 6 0 1.209049 -0.001095 4.224860 6 6 0 -1.215908 -0.014730 4.215850 7 6 0 -0.006134 -0.000376 4.935715 8 1 0 2.085390 -0.016961 2.232376 9 1 0 -2.077225 -0.040402 2.216904 10 1 0 2.164387 0.009661 4.740143 11 1 0 -2.175105 -0.014711 4.724026 12 1 0 -0.010217 0.011102 6.022217 13 47 0 -0.004174 0.067553 -4.614302 14 47 0 -1.461870 1.394599 -2.347167 15 47 0 -1.431834 -1.384457 -2.410365 16 47 0 1.468808 -1.354643 -2.420343 17 47 0 1.441791 1.423912 -2.357672 18 47 0 0.024919 -2.712838 -4.485725 19 47 0 3.845582 0.069636 -2.875098 20 47 0 -0.031933 2.840915 -4.358976 21 47 0 -3.843454 -0.009829 -2.831095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379571 0.000000 3 C 3.287215 1.359986 0.000000 4 C 3.287237 1.359968 2.341327 0.000000 5 C 4.637610 2.422134 1.405235 2.766336 0.000000 6 C 4.637652 2.422126 2.766293 1.405280 2.425012 7 C 5.191718 2.812198 2.421756 2.421804 1.407830 8 H 3.237999 2.083791 1.085767 3.305308 2.176745 9 H 3.238122 2.083813 3.305333 1.085758 3.851368 10 H 5.439536 3.393022 2.161195 3.851157 1.085496 11 H 5.439603 3.393013 3.851112 2.161228 3.420796 12 H 6.278281 3.898769 3.413589 3.413650 2.171923 13 Ag 4.359641 6.738699 7.527487 7.517129 8.922299 14 Ag 2.930660 4.916026 5.969179 5.359493 7.230028 15 Ag 2.925139 4.945304 6.001155 5.401223 7.274213 16 Ag 2.923905 4.954594 5.416908 6.007100 6.786626 17 Ag 2.929357 4.925589 5.381074 5.970440 6.739031 18 Ag 5.007206 7.133307 7.871862 7.866102 9.199457 19 Ag 4.642889 6.304906 6.291971 7.582230 7.574016 20 Ag 5.009827 7.089896 7.820024 7.806699 9.126845 21 Ag 4.637658 6.273503 7.556236 6.244390 8.678385 6 7 8 9 10 6 C 0.000000 7 C 1.407823 0.000000 8 H 3.851330 3.418010 0.000000 9 H 2.176767 3.418034 4.162710 0.000000 10 H 3.420800 2.179337 2.509152 4.935637 0.000000 11 H 1.085495 2.179324 4.935599 2.509163 4.339590 12 H 2.171939 1.086570 4.330734 4.330772 2.524404 13 Ag 8.913286 9.550259 7.158940 7.139648 9.602690 14 Ag 6.717135 7.556817 5.962195 4.823756 8.080703 15 Ag 6.769750 7.610072 5.982972 4.861546 8.124416 16 Ag 7.283003 7.623718 4.880303 5.983781 7.322411 17 Ag 7.234932 7.570903 4.853748 5.954362 7.273323 18 Ag 9.194393 9.804180 7.526365 7.515727 9.854236 19 Ag 8.712482 8.709157 5.402968 7.811545 7.798840 20 Ag 9.115050 9.719304 7.489754 7.465078 9.779252 21 Ag 7.520868 8.663051 7.796793 5.348157 9.665308 11 12 13 14 15 11 H 0.000000 12 H 2.524422 0.000000 13 Ag 9.587704 10.636671 0.000000 14 Ag 7.245455 8.606274 3.004303 0.000000 15 Ag 7.302615 8.664700 3.000648 2.779937 0.000000 16 Ag 8.131145 8.679262 3.000962 4.019025 2.900812 17 Ag 8.080965 8.621305 3.003815 2.903828 4.018387 18 Ag 9.845786 10.855318 2.783514 4.863641 2.862489 19 Ag 9.695486 9.697052 4.224389 5.495752 5.493768 20 Ag 9.759544 10.759994 2.785228 2.860756 4.859071 21 Ag 7.737135 9.647553 4.233898 2.806875 2.807584 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779393 0.000000 18 Ag 2.862745 4.863006 0.000000 19 Ag 2.807923 2.807135 4.993370 0.000000 20 Ag 4.859344 2.860940 5.555489 4.991693 0.000000 21 Ag 5.495213 5.496686 5.000837 7.689573 4.998885 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.111315 -0.039726 -0.055458 2 7 0 -4.490755 -0.063242 -0.046906 3 6 0 -5.171256 -1.240725 -0.043393 4 6 0 -5.194397 1.100466 -0.033279 5 6 0 -6.575273 -1.296563 -0.025973 6 6 0 -6.599289 1.128307 -0.015479 7 6 0 -7.302593 -0.091248 -0.011687 8 1 0 -4.571088 -2.145469 -0.054677 9 1 0 -4.612308 2.016998 -0.036698 10 1 0 -7.077484 -2.258894 -0.023668 11 1 0 -7.120467 2.080442 -0.004861 12 1 0 -8.389022 -0.102086 0.002072 13 47 0 2.246693 0.036264 0.036513 14 47 0 -0.037144 1.449682 1.382684 15 47 0 0.020347 1.448103 -1.396658 16 47 0 0.069857 -1.452286 -1.395750 17 47 0 0.012934 -1.453714 1.383060 18 47 0 2.112411 0.033029 -2.743758 19 47 0 0.560041 -3.836667 0.003851 20 47 0 1.997111 0.033004 2.810535 21 47 0 0.411245 3.851466 0.001045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763125 0.0695893 0.0565692 Leave Link 202 at Thu Jul 17 18:19:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.9286299061 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 Thu Jul 17 18:19:32 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 18:19:57 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 18:20:08 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.9142535351 Leave Link 401 at Thu Jul 17 18:20:36 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30573658739 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30573658739 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 8.95D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=9.41D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 E= -1706.30576210947 Delta-E= -0.000025522083 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576210947 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 8.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.107D+01 Coeff: -0.655D-01 0.107D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.78D-04 DE=-2.55D-05 OVMax= 5.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 1.08D+00 E= -1706.30576216318 Delta-E= -0.000000053707 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576216318 IErMin= 3 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.644D+00 0.404D+00 Coeff: -0.475D-01 0.644D+00 0.404D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.18D-04 DE=-5.37D-08 OVMax= 4.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 1.09D+00 4.84D-01 E= -1706.30576254578 Delta-E= -0.000000382604 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576254578 IErMin= 4 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.165D+00 0.273D+00 0.577D+00 Coeff: -0.152D-01 0.165D+00 0.273D+00 0.577D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=7.30D-05 DE=-3.83D-07 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.09D+00 5.16D-01 5.47D-01 E= -1706.30576259957 Delta-E= -0.000000053791 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576259957 IErMin= 5 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.209D-01 0.111D+00 0.296D+00 0.576D+00 Coeff: -0.318D-02 0.209D-01 0.111D+00 0.296D+00 0.576D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=1.92D-05 DE=-5.38D-08 OVMax= 2.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.09D+00 5.45D-01 5.79D-01 8.13D-01 E= -1706.30576260241 Delta-E= -0.000000002836 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576260241 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.121D-01 0.259D-01 0.935D-01 0.335D+00 0.557D+00 Coeff: 0.299D-03-0.121D-01 0.259D-01 0.935D-01 0.335D+00 0.557D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=5.92D-06 DE=-2.84D-09 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 5.51D-01 6.01D-01 8.21D-01 CP: 6.99D-01 E= -1706.30576260358 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576260358 IErMin= 7 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.810D-02 0.385D-02 0.250D-01 0.125D+00 0.298D+00 Coeff-Com: 0.556D+00 Coeff: 0.406D-03-0.810D-02 0.385D-02 0.250D-01 0.125D+00 0.298D+00 Coeff: 0.556D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.99D-06 DE=-1.17D-09 OVMax= 6.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.09D+00 5.51D-01 6.04D-01 8.30D-01 CP: 7.42D-01 8.02D-01 E= -1706.30576260306 Delta-E= 0.000000000517 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576260358 IErMin= 8 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.259D-02-0.164D-02-0.188D-02 0.168D-01 0.756D-01 Coeff-Com: 0.313D+00 0.601D+00 Coeff: 0.174D-03-0.259D-02-0.164D-02-0.188D-02 0.168D-01 0.756D-01 Coeff: 0.313D+00 0.601D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=5.89D-07 DE= 5.17D-10 OVMax= 2.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.09D+00 5.50D-01 6.04D-01 8.38D-01 CP: 7.60D-01 8.60D-01 7.93D-01 E= -1706.30576260294 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576260358 IErMin= 9 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 7.21D-13 BMatP= 5.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-04-0.630D-03-0.120D-02-0.446D-02-0.424D-02 0.103D-01 Coeff-Com: 0.124D+00 0.337D+00 0.539D+00 Coeff: 0.595D-04-0.630D-03-0.120D-02-0.446D-02-0.424D-02 0.103D-01 Coeff: 0.124D+00 0.337D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=4.18D-07 DE= 1.24D-10 OVMax= 9.99D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 1.09D+00 5.51D-01 6.03D-01 8.42D-01 CP: 7.62D-01 8.85D-01 8.76D-01 8.29D-01 E= -1706.30576260281 Delta-E= 0.000000000130 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576260358 IErMin=10 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 7.49D-14 BMatP= 7.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-05 0.271D-03-0.286D-03-0.221D-02-0.731D-02-0.120D-01 Coeff-Com: 0.585D-02 0.582D-01 0.265D+00 0.692D+00 Coeff: -0.674D-05 0.271D-03-0.286D-03-0.221D-02-0.731D-02-0.120D-01 Coeff: 0.585D-02 0.582D-01 0.265D+00 0.692D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=1.05D-07 DE= 1.30D-10 OVMax= 6.69D-07 SCF Done: E(RB+HF-LYP) = -1706.30576260 A.U. after 10 cycles Convg = 0.4526D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864791406193D+02 PE=-1.014345682096D+04 EE= 4.433743287827D+03 Leave Link 502 at Thu Jul 17 18:27:17 2008, MaxMem= 1009254400 cpu: 1553.6 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 18:27:50 2008, MaxMem= 1009254400 cpu: 89.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 18:28:01 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 18:30:37 2008, MaxMem= 1009254400 cpu: 580.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.02566716D+00-3.70253162D-02 2.22566282D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008922 0.000121597 -0.000125942 2 7 -0.000005396 -0.000029025 0.000049494 3 6 -0.000043268 -0.000008250 -0.000030086 4 6 0.000040012 -0.000008075 -0.000032072 5 6 -0.000010684 -0.000008514 0.000015594 6 6 0.000008559 -0.000008873 0.000014981 7 6 -0.000001467 -0.000001327 -0.000017025 8 1 0.000005276 0.000009722 -0.000002486 9 1 -0.000006312 0.000008760 -0.000003707 10 1 0.000002424 -0.000000611 -0.000000308 11 1 -0.000004995 -0.000001386 -0.000001711 12 1 -0.000001631 -0.000001331 0.000004351 13 47 0.000015071 0.000086431 0.000002554 14 47 0.000027567 -0.000041229 -0.000073599 15 47 -0.000000757 -0.000053711 0.000013072 16 47 0.000001102 -0.000042705 0.000018214 17 47 -0.000033694 -0.000037134 -0.000061811 18 47 -0.000000335 0.000090988 0.000084898 19 47 -0.000013496 0.000003302 0.000015578 20 47 0.000005206 -0.000084581 0.000100223 21 47 0.000007897 0.000005954 0.000029788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125942 RMS 0.000040290 Leave Link 716 at Thu Jul 17 18:30:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059558 RMS 0.000015174 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.07D+00 RLast= 2.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00201 0.00297 0.00633 0.00976 Eigenvalues --- 0.01109 0.01516 0.01794 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02065 0.02135 0.02160 Eigenvalues --- 0.02310 0.02467 0.02633 0.02726 0.03159 Eigenvalues --- 0.03241 0.03291 0.05479 0.05627 0.05926 Eigenvalues --- 0.05999 0.06567 0.06822 0.07080 0.07290 Eigenvalues --- 0.07709 0.08530 0.08688 0.09325 0.10285 Eigenvalues --- 0.10420 0.12732 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16322 0.22000 0.22072 0.23637 Eigenvalues --- 0.24998 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36302 0.40793 0.42113 0.44570 0.45648 Eigenvalues --- 0.53631 0.582071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08689375D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00271861 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49674 0.00000 0.00000 0.00004 0.00004 4.49678 R2 5.53815 -0.00004 0.00000 -0.00167 -0.00167 5.53648 R3 5.52771 -0.00004 0.00000 0.00144 0.00144 5.52915 R4 5.52538 -0.00004 0.00000 0.00101 0.00101 5.52639 R5 5.53568 -0.00004 0.00000 -0.00159 -0.00159 5.53409 R6 2.57000 -0.00004 0.00000 -0.00002 -0.00002 2.56998 R7 2.56997 -0.00004 0.00000 -0.00002 -0.00002 2.56995 R8 2.65551 0.00001 0.00000 -0.00001 -0.00001 2.65550 R9 2.05180 0.00001 0.00000 0.00000 0.00000 2.05180 R10 2.65560 0.00001 0.00000 0.00000 0.00000 2.65559 R11 2.05179 0.00001 0.00000 0.00000 0.00000 2.05179 R12 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66040 -0.00001 0.00000 0.00000 0.00000 2.66040 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R17 5.67731 -0.00004 0.00000 0.00035 0.00035 5.67766 R18 5.67040 0.00003 0.00000 -0.00142 -0.00142 5.66898 R19 5.67100 0.00002 0.00000 -0.00164 -0.00164 5.66935 R20 5.67639 -0.00004 0.00000 0.00059 0.00059 5.67698 R21 5.26008 -0.00003 0.00000 -0.00036 -0.00035 5.25973 R22 7.98294 0.00000 0.00000 -0.00093 -0.00093 7.98201 R23 5.26332 -0.00003 0.00000 -0.00094 -0.00094 5.26238 R24 8.00091 0.00001 0.00000 0.00006 0.00006 8.00097 R25 5.25332 0.00000 0.00000 -0.00041 -0.00040 5.25292 R26 5.48744 0.00000 0.00000 0.00086 0.00085 5.48829 R27 5.40605 -0.00006 0.00000 0.00084 0.00084 5.40689 R28 5.30422 -0.00002 0.00000 -0.00025 -0.00025 5.30398 R29 5.48174 0.00002 0.00000 -0.00044 -0.00044 5.48130 R30 5.40932 -0.00006 0.00000 -0.00023 -0.00023 5.40909 R31 5.30556 -0.00001 0.00000 -0.00101 -0.00101 5.30455 R32 5.25229 0.00000 0.00000 -0.00043 -0.00043 5.25187 R33 5.40980 -0.00005 0.00000 -0.00036 -0.00036 5.40945 R34 5.30621 -0.00001 0.00000 -0.00099 -0.00099 5.30521 R35 5.30472 -0.00001 0.00000 -0.00017 -0.00017 5.30455 R36 5.40639 -0.00006 0.00000 0.00092 0.00092 5.40731 A1 2.36167 0.00000 0.00000 0.00255 0.00255 2.36422 A2 2.39701 -0.00002 0.00000 -0.00283 -0.00284 2.39418 A3 2.40806 -0.00002 0.00000 -0.00244 -0.00245 2.40561 A4 2.37256 0.00001 0.00000 0.00290 0.00290 2.37546 A5 1.51326 0.00001 0.00000 -0.00001 -0.00001 1.51325 A6 1.51299 0.00002 0.00000 0.00008 0.00008 1.51307 A7 2.10472 0.00000 0.00000 0.00002 0.00002 2.10474 A8 2.10476 -0.00001 0.00000 0.00000 0.00000 2.10475 A9 2.07367 0.00001 0.00000 -0.00001 -0.00001 2.07366 A10 2.13456 0.00000 0.00000 0.00001 0.00001 2.13457 A11 2.03179 0.00000 0.00000 -0.00001 -0.00001 2.03179 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13451 0.00000 0.00000 0.00001 0.00001 2.13452 A14 2.03187 0.00000 0.00000 0.00000 0.00000 2.03186 A15 2.11681 0.00000 0.00000 -0.00001 -0.00001 2.11680 A16 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A17 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A18 2.11761 0.00000 0.00000 0.00000 0.00000 2.11761 A19 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A20 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A21 2.11760 0.00000 0.00000 0.00000 0.00000 2.11760 A22 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07548 A23 2.10383 0.00000 0.00000 0.00000 0.00000 2.10383 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10387 A25 1.46640 0.00000 0.00000 0.00009 0.00009 1.46649 A26 1.99482 -0.00001 0.00000 0.00017 0.00017 1.99499 A27 1.70245 0.00000 0.00000 0.00015 0.00015 1.70260 A28 1.46635 0.00000 0.00000 0.00018 0.00018 1.46654 A29 1.70261 0.00000 0.00000 0.00017 0.00017 1.70278 A30 1.99299 0.00000 0.00000 0.00025 0.00025 1.99324 A31 1.99299 0.00000 0.00000 0.00023 0.00023 1.99322 A32 1.69967 0.00000 0.00000 -0.00002 -0.00002 1.69965 A33 1.99468 -0.00001 0.00000 0.00016 0.00016 1.99484 A34 1.69950 0.00000 0.00000 0.00001 0.00001 1.69951 A35 1.54274 -0.00001 0.00000 -0.00003 -0.00003 1.54271 A36 3.00358 -0.00002 0.00000 0.00045 0.00045 3.00403 A37 1.54256 -0.00001 0.00000 0.00003 0.00003 1.54259 A38 1.54164 0.00000 0.00000 0.00022 0.00022 1.54186 A39 2.28232 0.00000 0.00000 0.00000 0.00000 2.28232 A40 1.54134 0.00000 0.00000 0.00016 0.00016 1.54150 A41 1.64992 0.00000 0.00000 0.00002 0.00002 1.64994 A42 2.09039 -0.00001 0.00000 -0.00023 -0.00023 2.09016 A43 1.88218 0.00000 0.00000 0.00019 0.00019 1.88237 A44 1.57000 0.00000 0.00000 -0.00003 -0.00003 1.56997 A45 2.07604 0.00001 0.00000 -0.00060 -0.00060 2.07544 A46 2.59224 0.00000 0.00000 -0.00008 -0.00008 2.59215 A47 2.16016 0.00002 0.00000 -0.00011 -0.00011 2.16005 A48 1.65327 -0.00002 0.00000 -0.00022 -0.00022 1.65304 A49 2.09086 -0.00001 0.00000 0.00010 0.00010 2.09096 A50 1.88452 -0.00001 0.00000 -0.00042 -0.00042 1.88411 A51 1.57140 0.00000 0.00000 0.00003 0.00003 1.57143 A52 2.07819 -0.00002 0.00000 0.00039 0.00039 2.07857 A53 2.59321 0.00000 0.00000 0.00021 0.00021 2.59342 A54 2.16000 0.00001 0.00000 0.00044 0.00044 2.16044 A55 1.65360 -0.00002 0.00000 -0.00010 -0.00010 1.65350 A56 2.09144 -0.00001 0.00000 0.00028 0.00028 2.09172 A57 1.88807 0.00000 0.00000 -0.00016 -0.00016 1.88792 A58 1.57127 0.00000 0.00000 0.00022 0.00022 1.57149 A59 2.59092 0.00000 0.00000 0.00028 0.00028 2.59120 A60 2.07791 -0.00001 0.00000 0.00051 0.00051 2.07842 A61 2.15404 0.00001 0.00000 0.00003 0.00003 2.15407 A62 1.65057 0.00000 0.00000 -0.00004 -0.00004 1.65053 A63 1.88580 0.00000 0.00000 0.00030 0.00030 1.88610 A64 2.09106 -0.00001 0.00000 -0.00027 -0.00027 2.09079 A65 1.57051 0.00000 0.00000 -0.00022 -0.00022 1.57029 A66 2.59071 0.00000 0.00000 -0.00038 -0.00038 2.59033 A67 2.07645 0.00001 0.00000 -0.00071 -0.00071 2.07574 A68 2.15449 0.00002 0.00000 -0.00038 -0.00038 2.15411 D1 -2.36328 -0.00002 0.00000 -0.00573 -0.00574 -2.36902 D2 0.76792 -0.00001 0.00000 -0.00450 -0.00451 0.76341 D3 2.40461 -0.00002 0.00000 -0.00555 -0.00554 2.39907 D4 -0.74738 -0.00001 0.00000 -0.00432 -0.00431 -0.75169 D5 0.74958 0.00001 0.00000 0.00141 0.00139 0.75098 D6 -2.40240 0.00002 0.00000 0.00263 0.00262 -2.39978 D7 -0.78840 0.00001 0.00000 0.00077 0.00079 -0.78762 D8 2.34280 0.00002 0.00000 0.00200 0.00201 2.34481 D9 3.12369 0.00001 0.00000 0.00442 0.00443 3.12812 D10 2.18412 0.00001 0.00000 0.00469 0.00471 2.18883 D11 -1.49923 0.00003 0.00000 0.00444 0.00445 -1.49478 D12 0.00136 -0.00001 0.00000 -0.00031 -0.00031 0.00105 D13 -0.93820 -0.00001 0.00000 -0.00003 -0.00004 -0.93824 D14 1.66162 0.00001 0.00000 -0.00029 -0.00029 1.66133 D15 3.10755 0.00001 0.00000 0.00423 0.00422 3.11177 D16 -2.23432 0.00000 0.00000 0.00417 0.00416 -2.23016 D17 1.44472 0.00002 0.00000 0.00384 0.00382 1.44855 D18 0.00177 -0.00001 0.00000 -0.00028 -0.00028 0.00149 D19 0.94308 -0.00002 0.00000 -0.00034 -0.00034 0.94275 D20 -1.66106 0.00000 0.00000 -0.00067 -0.00067 -1.66173 D21 -3.12272 -0.00001 0.00000 -0.00476 -0.00475 -3.12747 D22 2.21925 0.00000 0.00000 -0.00477 -0.00476 2.21449 D23 -1.46469 -0.00002 0.00000 -0.00453 -0.00452 -1.46921 D24 -0.00136 0.00001 0.00000 0.00031 0.00031 -0.00105 D25 -0.94258 0.00002 0.00000 0.00031 0.00031 -0.94228 D26 1.65666 0.00000 0.00000 0.00054 0.00054 1.65720 D27 -3.10846 -0.00001 0.00000 -0.00391 -0.00392 -3.11238 D28 1.51880 -0.00002 0.00000 -0.00358 -0.00359 1.51521 D29 -2.16861 0.00000 0.00000 -0.00425 -0.00426 -2.17287 D30 -0.00176 0.00001 0.00000 0.00028 0.00028 -0.00149 D31 -1.65768 0.00000 0.00000 0.00061 0.00061 -1.65708 D32 0.93809 0.00001 0.00000 -0.00007 -0.00006 0.93803 D33 3.13121 0.00001 0.00000 0.00124 0.00124 3.13245 D34 -0.01024 0.00001 0.00000 0.00120 0.00120 -0.00904 D35 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00014 D36 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D37 -3.13119 -0.00001 0.00000 -0.00124 -0.00124 -3.13244 D38 0.01024 -0.00001 0.00000 -0.00119 -0.00119 0.00905 D39 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00016 D40 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D41 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D42 -3.14147 0.00000 0.00000 -0.00003 -0.00003 -3.14150 D43 3.14146 0.00000 0.00000 0.00003 0.00003 3.14150 D44 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D45 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D46 3.14143 0.00000 0.00000 0.00003 0.00003 3.14145 D47 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D48 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D49 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D50 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D51 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D52 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D53 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D54 3.14145 0.00000 0.00000 0.00001 0.00001 3.14147 D55 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D57 -0.00133 0.00001 0.00000 0.00031 0.00031 -0.00103 D58 0.91033 0.00000 0.00000 0.00046 0.00046 0.91079 D59 -0.68920 0.00001 0.00000 0.00041 0.00041 -0.68879 D60 -0.00173 0.00001 0.00000 0.00027 0.00027 -0.00146 D61 0.68585 0.00001 0.00000 0.00037 0.00037 0.68622 D62 -0.91227 0.00001 0.00000 0.00002 0.00002 -0.91226 D63 0.00133 -0.00001 0.00000 -0.00031 -0.00031 0.00103 D64 0.91169 -0.00001 0.00000 -0.00009 -0.00009 0.91160 D65 -0.68477 0.00000 0.00000 -0.00029 -0.00029 -0.68506 D66 0.00173 -0.00001 0.00000 -0.00027 -0.00027 0.00146 D67 -0.90993 0.00000 0.00000 -0.00049 -0.00049 -0.91042 D68 0.68803 -0.00001 0.00000 -0.00043 -0.00042 0.68761 D69 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D70 -0.95276 0.00001 0.00000 0.00014 0.00014 -0.95262 D71 0.95180 -0.00001 0.00000 0.00024 0.00024 0.95204 D72 -0.00114 -0.00001 0.00000 0.00038 0.00038 -0.00076 D73 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00019 D74 0.33084 -0.00001 0.00000 -0.00005 -0.00005 0.33080 D75 -0.32023 0.00001 0.00000 0.00055 0.00055 -0.31968 D76 0.01080 0.00000 0.00000 0.00050 0.00050 0.01130 D77 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00019 D78 -0.33153 0.00001 0.00000 -0.00039 -0.00039 -0.33192 D79 0.32001 -0.00001 0.00000 -0.00036 -0.00036 0.31965 D80 -0.01134 0.00000 0.00000 -0.00075 -0.00075 -0.01208 D81 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D82 -0.95150 0.00001 0.00000 -0.00012 -0.00012 -0.95162 D83 0.95294 -0.00001 0.00000 0.00000 0.00000 0.95294 D84 0.00127 0.00001 0.00000 -0.00013 -0.00013 0.00114 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.014368 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-5.429032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 18:30:59 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.013809 -0.025638 -0.255878 2 7 0 0.004597 -0.025924 2.123696 3 6 0 1.172541 -0.015460 2.820357 4 6 0 -1.168726 -0.025828 2.811303 5 6 0 1.208950 -0.004391 4.225074 6 6 0 -1.216013 -0.015113 4.215746 7 6 0 -0.006312 -0.004140 4.935793 8 1 0 2.085503 -0.015976 2.232657 9 1 0 -2.077116 -0.034418 2.216639 10 1 0 2.164241 0.003829 4.740492 11 1 0 -2.175270 -0.015326 4.723806 12 1 0 -0.010510 0.004412 6.022321 13 47 0 -0.004282 0.064225 -4.614099 14 47 0 -1.462564 1.395637 -2.349656 15 47 0 -1.431023 -1.383303 -2.407644 16 47 0 1.469368 -1.352010 -2.417922 17 47 0 1.441531 1.426425 -2.360476 18 47 0 0.026204 -2.715701 -4.479925 19 47 0 3.845341 0.071568 -2.875809 20 47 0 -0.033352 2.837700 -4.365664 21 47 0 -3.843230 -0.011305 -2.830021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379593 0.000000 3 C 3.287246 1.359977 0.000000 4 C 3.287247 1.359959 2.341307 0.000000 5 C 4.637644 2.422130 1.405232 2.766324 0.000000 6 C 4.637671 2.422122 2.766279 1.405279 2.425005 7 C 5.191755 2.812202 2.421754 2.421804 1.407830 8 H 3.238027 2.083780 1.085767 3.305288 2.176741 9 H 3.238115 2.083805 3.305315 1.085759 3.851356 10 H 5.439572 3.393017 2.161194 3.851145 1.085497 11 H 5.439617 3.393009 3.851099 2.161229 3.420790 12 H 6.278318 3.898772 3.413587 3.413651 2.171925 13 Ag 4.359184 6.738404 7.527443 7.516690 8.922310 14 Ag 2.929779 4.917752 5.971935 5.361194 7.233542 15 Ag 2.925900 4.943331 5.998460 5.398976 7.270749 16 Ag 2.924439 4.952812 5.414243 6.005255 6.783309 17 Ag 2.928516 4.927667 5.384461 5.972418 6.743204 18 Ag 5.007910 7.130440 7.867623 7.862905 9.193861 19 Ag 4.642642 6.305226 6.292673 7.582453 7.574883 20 Ag 5.009118 7.093207 7.825190 7.810104 9.133541 21 Ag 4.637151 6.272584 7.555445 6.243214 8.677496 6 7 8 9 10 6 C 0.000000 7 C 1.407823 0.000000 8 H 3.851318 3.418007 0.000000 9 H 2.176763 3.418032 4.162691 0.000000 10 H 3.420794 2.179336 2.509149 4.935626 0.000000 11 H 1.085496 2.179322 4.935587 2.509160 4.339585 12 H 2.171942 1.086569 4.330732 4.330772 2.524405 13 Ag 8.912954 9.550137 7.159029 7.139002 9.602839 14 Ag 6.719785 7.560279 5.964815 4.824291 8.084618 15 Ag 6.766643 7.606442 5.980629 4.860135 8.120708 16 Ag 7.280392 7.620466 4.877755 5.982704 7.318746 17 Ag 7.237905 7.574847 4.857169 5.955244 7.278039 18 Ag 9.189720 9.798437 7.522498 7.513800 9.848001 19 Ag 8.712919 8.709885 5.403806 7.811515 7.799919 20 Ag 9.120188 9.725939 7.494722 7.466776 9.786845 21 Ag 7.519649 8.661978 7.796192 5.346819 9.664502 11 12 13 14 15 11 H 0.000000 12 H 2.524424 0.000000 13 Ag 9.587283 10.636590 0.000000 14 Ag 7.247940 8.610108 3.004488 0.000000 15 Ag 7.299510 8.660711 2.999895 2.779724 0.000000 16 Ag 8.128616 8.675691 3.000093 4.018762 2.900578 17 Ag 8.083747 8.625650 3.004127 2.904278 4.018503 18 Ag 9.841096 10.848849 2.783328 4.863905 2.862367 19 Ag 9.695848 9.697877 4.223897 5.495803 5.493255 20 Ag 9.764530 10.767464 2.784732 2.861203 4.858415 21 Ag 7.735788 9.646447 4.233930 2.806744 2.807048 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779168 0.000000 18 Ag 2.862557 4.863375 0.000000 19 Ag 2.807398 2.807046 4.992781 0.000000 20 Ag 4.858553 2.861426 5.554896 4.991535 0.000000 21 Ag 5.494635 5.496930 5.000845 7.689154 4.999020 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.111327 -0.041276 -0.047137 2 7 0 -4.490785 -0.065798 -0.040984 3 6 0 -5.170819 -1.243547 -0.040684 4 6 0 -5.194921 1.097596 -0.026980 5 6 0 -6.574843 -1.299978 -0.026245 6 6 0 -6.599857 1.124855 -0.012035 7 6 0 -7.302683 -0.094981 -0.011592 8 1 0 -4.570264 -2.148032 -0.052162 9 1 0 -4.613196 2.014366 -0.027806 10 1 0 -7.076669 -2.262514 -0.026483 11 1 0 -7.121437 2.076766 -0.001020 12 1 0 -8.389133 -0.106275 -0.000100 13 47 0 2.246437 0.037676 0.031288 14 47 0 -0.034660 1.449981 1.383670 15 47 0 0.015955 1.447760 -1.395592 16 47 0 0.067357 -1.452362 -1.394178 17 47 0 0.017335 -1.453831 1.384539 18 47 0 2.104892 0.033795 -2.748436 19 47 0 0.562816 -3.836076 0.003645 20 47 0 2.005414 0.034784 2.805568 21 47 0 0.408016 3.851519 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763212 0.0695926 0.0565706 Leave Link 202 at Thu Jul 17 18:31:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.0380345882 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 Thu Jul 17 18:31:21 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1325 NPtTot= 273070 NUsed= 282430 NTot= 282462 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 18:31:46 2008, MaxMem= 1009254400 cpu: 59.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 18:31:57 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 18:32:09 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. Integral symmetry usage will be decided dynamically. 282429 words used for storage of precomputed grid. IEnd= 626631 IEndB= 626631 NGot=1009254400 MDV=1008737130 LenX=1008737130 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30574722348 DIIS: error= 2.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30574722348 IErMin= 1 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 5.53D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=7.43D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 E= -1706.30576301452 Delta-E= -0.000015791045 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576301452 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 5.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-01 0.108D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.04D-04 DE=-1.58D-05 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576317251 Delta-E= -0.000000157984 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576317251 IErMin= 3 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.551D+00 0.493D+00 Coeff: -0.442D-01 0.551D+00 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=7.89D-05 DE=-1.58D-07 OVMax= 2.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.09D+00 5.26D-01 E= -1706.30576324422 Delta-E= -0.000000071715 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576324422 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.138D+00 0.373D+00 0.503D+00 Coeff: -0.136D-01 0.138D+00 0.373D+00 0.503D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=4.79D-05 DE=-7.17D-08 OVMax= 1.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.07D-07 CP: 1.00D+00 1.10D+00 6.11D-01 4.62D-01 E= -1706.30576328618 Delta-E= -0.000000041952 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576328618 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.944D-02 0.149D+00 0.258D+00 0.586D+00 Coeff: -0.214D-02 0.944D-02 0.149D+00 0.258D+00 0.586D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=1.28D-05 DE=-4.20D-08 OVMax= 1.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.10D+00 6.36D-01 5.16D-01 7.66D-01 E= -1706.30576328896 Delta-E= -0.000000002787 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576328896 IErMin= 6 ErrMin= 5.83D-07 ErrMax= 5.83D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.108D-01 0.377D-01 0.846D-01 0.306D+00 0.582D+00 Coeff: 0.342D-03-0.108D-01 0.377D-01 0.846D-01 0.306D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.02D-06 DE=-2.79D-09 OVMax= 6.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.82D-08 CP: 1.00D+00 1.10D+00 6.43D-01 5.26D-01 7.80D-01 CP: 6.99D-01 E= -1706.30576329051 Delta-E= -0.000000001550 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576329051 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.708D-02 0.423D-02 0.189D-01 0.106D+00 0.325D+00 Coeff-Com: 0.553D+00 Coeff: 0.410D-03-0.708D-02 0.423D-02 0.189D-01 0.106D+00 0.325D+00 Coeff: 0.553D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=1.07D-06 DE=-1.55D-09 OVMax= 4.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.10D+00 6.43D-01 5.31D-01 7.80D-01 CP: 7.78D-01 7.16D-01 E= -1706.30576328559 Delta-E= 0.000000004922 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576329051 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.287D-02-0.196D-02-0.373D-03 0.243D-01 0.116D+00 Coeff-Com: 0.332D+00 0.533D+00 Coeff: 0.201D-03-0.287D-02-0.196D-02-0.373D-03 0.243D-01 0.116D+00 Coeff: 0.332D+00 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=5.08D-07 DE= 4.92D-09 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.10D+00 6.43D-01 5.30D-01 7.90D-01 CP: 7.78D-01 7.91D-01 6.93D-01 E= -1706.30576328658 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576329051 IErMin= 9 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-04-0.710D-03-0.156D-02-0.327D-02 0.247D-03 0.228D-01 Coeff-Com: 0.118D+00 0.295D+00 0.570D+00 Coeff: 0.626D-04-0.710D-03-0.156D-02-0.327D-02 0.247D-03 0.228D-01 Coeff: 0.118D+00 0.295D+00 0.570D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=2.59D-07 DE=-9.90D-10 OVMax= 7.72D-07 SCF Done: E(RB+HF-LYP) = -1706.30576329 A.U. after 9 cycles Convg = 0.7292D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864792593441D+02 PE=-1.014367503591D+04 EE= 4.433851978688D+03 Leave Link 502 at Thu Jul 17 18:38:10 2008, MaxMem= 1009254400 cpu: 1395.3 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 18:38:44 2008, MaxMem= 1009254400 cpu: 95.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 18:38:55 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 18:41:32 2008, MaxMem= 1009254400 cpu: 584.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02576908D+00-3.85266793D-02 2.29386519D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009817 0.000085600 -0.000114795 2 7 -0.000006819 -0.000018447 0.000044461 3 6 -0.000033536 -0.000008951 -0.000030163 4 6 0.000030445 -0.000010340 -0.000031921 5 6 -0.000010067 -0.000007194 0.000018673 6 6 0.000007760 -0.000007384 0.000017994 7 6 -0.000001496 -0.000000879 -0.000019424 8 1 0.000005343 0.000009191 -0.000002006 9 1 -0.000006337 0.000008377 -0.000003172 10 1 0.000002272 -0.000000380 -0.000000931 11 1 -0.000004914 -0.000001136 -0.000002391 12 1 -0.000001714 -0.000001410 0.000004737 13 47 0.000015707 0.000105674 -0.000015588 14 47 0.000062226 -0.000009339 -0.000087470 15 47 -0.000002524 -0.000081625 0.000029708 16 47 0.000006579 -0.000071550 0.000035355 17 47 -0.000069873 -0.000009162 -0.000076341 18 47 -0.000001679 0.000070204 0.000087023 19 47 0.000018670 0.000012013 0.000009043 20 47 0.000005782 -0.000076229 0.000113442 21 47 -0.000025641 0.000012966 0.000023767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114795 RMS 0.000041779 Leave Link 716 at Thu Jul 17 18:41:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066860 RMS 0.000015244 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.26D+00 RLast= 2.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00201 0.00289 0.00468 0.00967 Eigenvalues --- 0.01050 0.01511 0.01783 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02065 0.02132 0.02160 Eigenvalues --- 0.02163 0.02546 0.02646 0.02729 0.03108 Eigenvalues --- 0.03185 0.03241 0.05615 0.05637 0.05816 Eigenvalues --- 0.05928 0.06479 0.06700 0.06827 0.07084 Eigenvalues --- 0.07715 0.08688 0.08943 0.09325 0.09695 Eigenvalues --- 0.10421 0.12727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16317 0.22000 0.22073 0.23654 Eigenvalues --- 0.24997 0.35038 0.35068 0.35201 0.35232 Eigenvalues --- 0.36302 0.40793 0.42099 0.44570 0.45644 Eigenvalues --- 0.53631 0.579061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95355559D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00461592 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 0.00000 0.00011 0.00011 4.49689 R2 5.53648 -0.00003 0.00000 -0.00353 -0.00352 5.53296 R3 5.52915 -0.00004 0.00000 0.00153 0.00154 5.53069 R4 5.52639 -0.00004 0.00000 0.00092 0.00092 5.52731 R5 5.53409 -0.00003 0.00000 -0.00347 -0.00346 5.53063 R6 2.56998 -0.00003 0.00000 -0.00001 -0.00001 2.56997 R7 2.56995 -0.00003 0.00000 -0.00001 -0.00001 2.56994 R8 2.65550 0.00001 0.00000 -0.00001 -0.00001 2.65549 R9 2.05180 0.00001 0.00000 0.00001 0.00001 2.05181 R10 2.65559 0.00001 0.00000 -0.00001 -0.00001 2.65558 R11 2.05179 0.00001 0.00000 0.00000 0.00000 2.05179 R12 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66040 -0.00001 0.00000 0.00000 0.00000 2.66040 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R17 5.67766 -0.00004 0.00000 -0.00018 -0.00018 5.67748 R18 5.66898 0.00004 0.00000 -0.00138 -0.00138 5.66760 R19 5.66935 0.00004 0.00000 -0.00175 -0.00175 5.66760 R20 5.67698 -0.00005 0.00000 0.00017 0.00017 5.67715 R21 5.25973 -0.00001 0.00000 -0.00040 -0.00039 5.25934 R22 7.98201 0.00001 0.00000 0.00153 0.00152 7.98353 R23 5.26238 -0.00002 0.00000 -0.00174 -0.00173 5.26065 R24 8.00097 0.00002 0.00000 0.00333 0.00332 8.00429 R25 5.25292 0.00001 0.00000 -0.00052 -0.00051 5.25241 R26 5.48829 -0.00001 0.00000 0.00174 0.00173 5.49002 R27 5.40689 -0.00006 0.00000 0.00050 0.00050 5.40739 R28 5.30398 0.00000 0.00000 -0.00043 -0.00042 5.30355 R29 5.48130 0.00003 0.00000 -0.00053 -0.00055 5.48075 R30 5.40909 -0.00006 0.00000 -0.00103 -0.00103 5.40806 R31 5.30455 0.00001 0.00000 -0.00139 -0.00138 5.30317 R32 5.25187 0.00001 0.00000 -0.00056 -0.00055 5.25132 R33 5.40945 -0.00005 0.00000 -0.00115 -0.00115 5.40830 R34 5.30521 0.00001 0.00000 -0.00142 -0.00142 5.30380 R35 5.30455 0.00000 0.00000 -0.00023 -0.00023 5.30432 R36 5.40731 -0.00007 0.00000 0.00060 0.00059 5.40791 A1 2.36422 0.00000 0.00000 0.00395 0.00394 2.36816 A2 2.39418 -0.00002 0.00000 -0.00489 -0.00490 2.38927 A3 2.40561 -0.00002 0.00000 -0.00416 -0.00418 2.40142 A4 2.37546 0.00001 0.00000 0.00463 0.00462 2.38008 A5 1.51325 0.00002 0.00000 0.00033 0.00033 1.51358 A6 1.51307 0.00002 0.00000 0.00047 0.00047 1.51354 A7 2.10474 0.00000 0.00000 0.00005 0.00005 2.10479 A8 2.10475 -0.00001 0.00000 0.00000 0.00000 2.10475 A9 2.07366 0.00001 0.00000 -0.00003 -0.00003 2.07363 A10 2.13457 0.00000 0.00000 0.00002 0.00002 2.13460 A11 2.03179 0.00000 0.00000 -0.00002 -0.00002 2.03177 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13452 0.00000 0.00000 0.00002 0.00002 2.13454 A14 2.03186 0.00000 0.00000 -0.00001 -0.00001 2.03185 A15 2.11680 0.00000 0.00000 0.00000 -0.00001 2.11679 A16 2.07406 0.00000 0.00000 0.00001 0.00001 2.07406 A17 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09152 A18 2.11761 0.00001 0.00000 0.00000 0.00000 2.11761 A19 2.07408 0.00000 0.00000 0.00001 0.00001 2.07408 A20 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09151 A21 2.11760 0.00001 0.00000 0.00000 0.00000 2.11759 A22 2.07548 0.00000 0.00000 -0.00002 -0.00002 2.07546 A23 2.10383 0.00000 0.00000 0.00001 0.00001 2.10384 A24 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A25 1.46649 0.00000 0.00000 0.00020 0.00020 1.46668 A26 1.99499 -0.00001 0.00000 0.00002 0.00002 1.99501 A27 1.70260 0.00000 0.00000 -0.00002 -0.00002 1.70257 A28 1.46654 0.00000 0.00000 0.00033 0.00033 1.46687 A29 1.70278 0.00000 0.00000 -0.00026 -0.00026 1.70252 A30 1.99324 0.00000 0.00000 0.00033 0.00033 1.99358 A31 1.99322 0.00000 0.00000 0.00030 0.00030 1.99352 A32 1.69965 0.00000 0.00000 -0.00058 -0.00059 1.69906 A33 1.99484 -0.00001 0.00000 0.00004 0.00004 1.99488 A34 1.69951 0.00000 0.00000 -0.00030 -0.00030 1.69921 A35 1.54271 -0.00001 0.00000 -0.00026 -0.00026 1.54245 A36 3.00403 -0.00002 0.00000 0.00035 0.00035 3.00438 A37 1.54259 -0.00001 0.00000 -0.00019 -0.00019 1.54241 A38 1.54186 0.00000 0.00000 0.00036 0.00036 1.54222 A39 2.28232 0.00000 0.00000 -0.00099 -0.00099 2.28132 A40 1.54150 0.00000 0.00000 0.00026 0.00026 1.54176 A41 1.64994 0.00000 0.00000 0.00001 0.00001 1.64995 A42 2.09016 -0.00001 0.00000 -0.00065 -0.00064 2.08952 A43 1.88237 0.00000 0.00000 -0.00027 -0.00027 1.88210 A44 1.56997 0.00000 0.00000 -0.00008 -0.00008 1.56989 A45 2.07544 0.00002 0.00000 -0.00060 -0.00060 2.07485 A46 2.59215 0.00001 0.00000 0.00023 0.00023 2.59238 A47 2.16005 0.00002 0.00000 0.00116 0.00115 2.16120 A48 1.65304 -0.00002 0.00000 -0.00073 -0.00073 1.65232 A49 2.09096 -0.00002 0.00000 0.00002 0.00002 2.09098 A50 1.88411 0.00000 0.00000 -0.00133 -0.00133 1.88278 A51 1.57143 0.00000 0.00000 0.00008 0.00008 1.57151 A52 2.07857 -0.00002 0.00000 0.00034 0.00034 2.07891 A53 2.59342 -0.00001 0.00000 0.00068 0.00067 2.59409 A54 2.16044 0.00001 0.00000 0.00153 0.00153 2.16197 A55 1.65350 -0.00002 0.00000 -0.00054 -0.00054 1.65297 A56 2.09172 -0.00002 0.00000 0.00025 0.00025 2.09198 A57 1.88792 0.00000 0.00000 -0.00087 -0.00087 1.88704 A58 1.57149 0.00000 0.00000 0.00036 0.00036 1.57185 A59 2.59120 0.00000 0.00000 0.00078 0.00078 2.59198 A60 2.07842 -0.00002 0.00000 0.00052 0.00052 2.07894 A61 2.15407 0.00001 0.00000 0.00085 0.00085 2.15492 A62 1.65053 0.00000 0.00000 -0.00007 -0.00007 1.65046 A63 1.88610 0.00000 0.00000 -0.00004 -0.00004 1.88605 A64 2.09079 -0.00001 0.00000 -0.00069 -0.00069 2.09009 A65 1.57029 0.00000 0.00000 -0.00035 -0.00035 1.56994 A66 2.59033 0.00001 0.00000 -0.00026 -0.00026 2.59007 A67 2.07574 0.00002 0.00000 -0.00077 -0.00077 2.07497 A68 2.15411 0.00002 0.00000 0.00063 0.00063 2.15475 D1 -2.36902 -0.00001 0.00000 -0.00955 -0.00959 -2.37861 D2 0.76341 -0.00001 0.00000 -0.00670 -0.00673 0.75668 D3 2.39907 -0.00001 0.00000 -0.00908 -0.00905 2.39002 D4 -0.75169 0.00000 0.00000 -0.00622 -0.00619 -0.75788 D5 0.75098 0.00001 0.00000 0.00229 0.00226 0.75323 D6 -2.39978 0.00002 0.00000 0.00515 0.00511 -2.39467 D7 -0.78762 0.00000 0.00000 0.00127 0.00130 -0.78631 D8 2.34481 0.00001 0.00000 0.00413 0.00416 2.34897 D9 3.12812 0.00001 0.00000 0.00712 0.00716 3.13527 D10 2.18883 0.00000 0.00000 0.00737 0.00740 2.19623 D11 -1.49478 0.00002 0.00000 0.00815 0.00819 -1.48660 D12 0.00105 -0.00001 0.00000 -0.00078 -0.00078 0.00027 D13 -0.93824 -0.00001 0.00000 -0.00053 -0.00054 -0.93878 D14 1.66133 0.00001 0.00000 0.00025 0.00025 1.66158 D15 3.11177 0.00001 0.00000 0.00662 0.00659 3.11836 D16 -2.23016 0.00000 0.00000 0.00633 0.00630 -2.22386 D17 1.44855 0.00002 0.00000 0.00551 0.00547 1.45402 D18 0.00149 -0.00001 0.00000 -0.00072 -0.00072 0.00077 D19 0.94275 -0.00001 0.00000 -0.00101 -0.00101 0.94174 D20 -1.66173 0.00001 0.00000 -0.00183 -0.00183 -1.66356 D21 -3.12747 -0.00001 0.00000 -0.00760 -0.00757 -3.13504 D22 2.21449 0.00000 0.00000 -0.00742 -0.00739 2.20710 D23 -1.46921 -0.00002 0.00000 -0.00680 -0.00677 -1.47598 D24 -0.00105 0.00001 0.00000 0.00078 0.00078 -0.00027 D25 -0.94228 0.00001 0.00000 0.00096 0.00096 -0.94132 D26 1.65720 -0.00001 0.00000 0.00158 0.00158 1.65879 D27 -3.11238 -0.00001 0.00000 -0.00617 -0.00620 -3.11859 D28 1.51521 -0.00002 0.00000 -0.00658 -0.00661 1.50860 D29 -2.17287 0.00000 0.00000 -0.00651 -0.00654 -2.17941 D30 -0.00149 0.00001 0.00000 0.00071 0.00072 -0.00077 D31 -1.65708 -0.00001 0.00000 0.00030 0.00031 -1.65677 D32 0.93803 0.00001 0.00000 0.00038 0.00038 0.93841 D33 3.13245 0.00001 0.00000 0.00286 0.00286 3.13531 D34 -0.00904 0.00001 0.00000 0.00282 0.00282 -0.00623 D35 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00009 D36 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D37 -3.13244 -0.00001 0.00000 -0.00286 -0.00286 -3.13530 D38 0.00905 -0.00001 0.00000 -0.00281 -0.00281 0.00624 D39 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D40 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14155 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D43 3.14150 0.00000 0.00000 0.00004 0.00004 3.14153 D44 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D45 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D46 3.14145 0.00000 0.00000 0.00004 0.00004 3.14150 D47 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D48 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D49 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D50 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D51 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D52 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D53 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D54 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D56 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D57 -0.00103 0.00001 0.00000 0.00076 0.00076 -0.00026 D58 0.91079 0.00000 0.00000 0.00088 0.00088 0.91167 D59 -0.68879 0.00000 0.00000 0.00117 0.00117 -0.68762 D60 -0.00146 0.00001 0.00000 0.00070 0.00070 -0.00076 D61 0.68622 0.00001 0.00000 0.00065 0.00066 0.68688 D62 -0.91226 0.00001 0.00000 0.00033 0.00033 -0.91192 D63 0.00103 -0.00001 0.00000 -0.00076 -0.00076 0.00026 D64 0.91160 -0.00001 0.00000 -0.00044 -0.00044 0.91116 D65 -0.68506 0.00000 0.00000 -0.00050 -0.00050 -0.68556 D66 0.00146 -0.00001 0.00000 -0.00070 -0.00070 0.00076 D67 -0.91042 0.00001 0.00000 -0.00087 -0.00087 -0.91129 D68 0.68761 0.00000 0.00000 -0.00121 -0.00121 0.68640 D69 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D70 -0.95262 0.00001 0.00000 0.00017 0.00017 -0.95245 D71 0.95204 -0.00001 0.00000 0.00004 0.00004 0.95207 D72 -0.00076 -0.00001 0.00000 0.00021 0.00021 -0.00055 D73 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D74 0.33080 0.00000 0.00000 -0.00167 -0.00167 0.32913 D75 -0.31968 0.00001 0.00000 0.00265 0.00265 -0.31703 D76 0.01130 0.00000 0.00000 0.00097 0.00097 0.01227 D77 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D78 -0.33192 0.00001 0.00000 0.00105 0.00105 -0.33087 D79 0.31965 -0.00001 0.00000 -0.00232 -0.00232 0.31733 D80 -0.01208 0.00000 0.00000 -0.00128 -0.00128 -0.01337 D81 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D82 -0.95162 0.00001 0.00000 0.00010 0.00010 -0.95153 D83 0.95294 -0.00001 0.00000 -0.00002 -0.00002 0.95292 D84 0.00114 0.00000 0.00000 0.00008 0.00008 0.00123 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.024139 0.001800 NO RMS Displacement 0.004618 0.001200 NO Predicted change in Energy=-9.747494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 18:41:54 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.014538 -0.012864 -0.256503 2 7 0 0.004838 -0.018884 2.123122 3 6 0 1.172623 -0.013737 2.820093 4 6 0 -1.168623 -0.020149 2.810480 5 6 0 1.208745 -0.009582 4.224848 6 6 0 -1.216214 -0.016208 4.214944 7 6 0 -0.006666 -0.010793 4.935312 8 1 0 2.085715 -0.012928 2.232589 9 1 0 -2.076895 -0.024344 2.215584 10 1 0 2.163940 -0.005493 4.740496 11 1 0 -2.175591 -0.017311 4.722781 12 1 0 -0.011091 -0.007584 6.021866 13 47 0 -0.004486 0.058955 -4.613644 14 47 0 -1.463620 1.397263 -2.353948 15 47 0 -1.429830 -1.381559 -2.402692 16 47 0 1.470247 -1.348161 -2.413604 17 47 0 1.441362 1.430147 -2.365381 18 47 0 0.027938 -2.720258 -4.469773 19 47 0 3.845613 0.073977 -2.874500 20 47 0 -0.035393 2.832433 -4.375940 21 47 0 -3.843462 -0.013657 -2.825339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379653 0.000000 3 C 3.287340 1.359970 0.000000 4 C 3.287296 1.359953 2.341275 0.000000 5 C 4.637742 2.422133 1.405225 2.766302 0.000000 6 C 4.637736 2.422125 2.766253 1.405275 2.424988 7 C 5.191859 2.812225 2.421752 2.421805 1.407830 8 H 3.238109 2.083763 1.085771 3.305257 2.176737 9 H 3.238123 2.083792 3.305286 1.085761 3.851336 10 H 5.439668 3.393015 2.161186 3.851123 1.085498 11 H 5.439665 3.393007 3.851074 2.161223 3.420779 12 H 6.278424 3.898793 3.413586 3.413654 2.171930 13 Ag 4.357774 6.737222 7.526706 7.515257 8.921634 14 Ag 2.927914 4.919959 5.975901 5.363525 7.238874 15 Ag 2.926713 4.939448 5.993428 5.394333 7.264205 16 Ag 2.924926 4.949372 5.409330 6.001525 6.777109 17 Ag 2.926683 4.930513 5.389449 5.975360 6.749670 18 Ag 5.008174 7.124902 7.859880 7.856490 9.183600 19 Ag 4.640968 6.303682 6.291340 7.580925 7.573691 20 Ag 5.006792 7.097142 7.832169 7.814478 9.143220 21 Ag 4.634984 6.268708 7.551954 6.238370 8.673519 6 7 8 9 10 6 C 0.000000 7 C 1.407823 0.000000 8 H 3.851295 3.418008 0.000000 9 H 2.176758 3.418033 4.162660 0.000000 10 H 3.420784 2.179338 2.509138 4.935607 0.000000 11 H 1.085497 2.179323 4.935565 2.509148 4.339583 12 H 2.171949 1.086568 4.330733 4.330775 2.524416 13 Ag 8.911672 9.549211 7.158562 7.137238 9.602404 14 Ag 6.723797 7.565623 5.968478 4.824696 8.090615 15 Ag 6.760393 7.599388 5.976456 4.856871 8.113807 16 Ag 7.275219 7.614223 4.873269 5.980308 7.311984 17 Ag 7.242605 7.581109 4.861994 5.956419 7.285374 18 Ag 9.180638 9.787647 7.515700 7.509479 9.836743 19 Ag 8.711512 8.708640 5.402514 7.809912 7.798878 20 Ag 9.127561 9.735716 7.501188 7.468406 9.797974 21 Ag 7.514520 8.657292 7.793444 5.341514 9.660786 11 12 13 14 15 11 H 0.000000 12 H 2.524436 0.000000 13 Ag 9.585840 10.635720 0.000000 14 Ag 7.251759 8.616130 3.004391 0.000000 15 Ag 7.293126 8.652965 2.999166 2.779455 0.000000 16 Ag 8.123501 8.668833 2.999165 4.018518 2.900289 17 Ag 8.088234 8.632648 3.004219 2.905191 4.018809 18 Ag 9.831811 10.836726 2.783124 4.863686 2.861822 19 Ag 9.694427 9.696709 4.224703 5.496365 5.492858 20 Ag 9.771806 10.778713 2.783817 2.861468 4.857560 21 Ag 7.730195 9.641584 4.235686 2.806519 2.806315 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778877 0.000000 18 Ag 2.861947 4.863342 0.000000 19 Ag 2.806647 2.806924 4.992724 0.000000 20 Ag 4.857477 2.861740 5.553845 4.992556 0.000000 21 Ag 5.494172 5.497772 5.001758 7.689731 5.000598 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.110162 -0.044275 -0.033033 2 7 0 -4.489665 -0.070817 -0.030176 3 6 0 -5.168761 -1.249088 -0.035021 4 6 0 -5.194799 1.091967 -0.016286 5 6 0 -6.572777 -1.306680 -0.026077 6 6 0 -6.599798 1.118080 -0.006656 7 6 0 -7.301652 -0.102306 -0.011596 8 1 0 -4.567433 -2.153067 -0.046200 9 1 0 -4.613812 2.009202 -0.012903 10 1 0 -7.073812 -2.269619 -0.030362 11 1 0 -7.122174 2.069555 0.004433 12 1 0 -8.388128 -0.114492 -0.004333 13 47 0 2.246429 0.040451 0.022924 14 47 0 -0.030039 1.450539 1.385171 15 47 0 0.008516 1.447228 -1.394015 16 47 0 0.063682 -1.452536 -1.391854 17 47 0 0.025722 -1.454117 1.386763 18 47 0 2.092370 0.035573 -2.755928 19 47 0 0.566140 -3.835674 0.002943 20 47 0 2.018961 0.038053 2.797432 21 47 0 0.399651 3.852254 -0.001797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763229 0.0696155 0.0565776 Leave Link 202 at Thu Jul 17 18:42:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3205539905 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 Thu Jul 17 18:42:16 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 18:42:42 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 18:42:53 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.3959639500 Leave Link 401 at Thu Jul 17 18:43:21 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30571783888 DIIS: error= 5.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30571783888 IErMin= 1 ErrMin= 5.32D-04 ErrMax= 5.32D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=1.34D-03 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.10D-05 CP: 1.00D+00 E= -1706.30576353681 Delta-E= -0.000045697927 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576353681 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-01 0.108D+01 Coeff: -0.756D-01 0.108D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=1.77D-04 DE=-4.57D-05 OVMax= 4.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576404328 Delta-E= -0.000000506474 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576404328 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.527D+00 0.515D+00 Coeff: -0.426D-01 0.527D+00 0.515D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.15D-04 DE=-5.06D-07 OVMax= 3.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-06 CP: 1.00D+00 1.09D+00 5.38D-01 E= -1706.30576419851 Delta-E= -0.000000155233 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576419851 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.142D+00 0.383D+00 0.489D+00 Coeff: -0.138D-01 0.142D+00 0.383D+00 0.489D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=7.53D-05 DE=-1.55D-07 OVMax= 1.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.10D+00 6.35D-01 4.61D-01 E= -1706.30576430666 Delta-E= -0.000000108143 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576430666 IErMin= 5 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.860D-02 0.155D+00 0.273D+00 0.566D+00 Coeff: -0.207D-02 0.860D-02 0.155D+00 0.273D+00 0.566D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=2.47D-05 DE=-1.08D-07 OVMax= 3.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 1.00D+00 1.10D+00 6.56D-01 5.24D-01 7.33D-01 E= -1706.30576431193 Delta-E= -0.000000005276 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576431193 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.103D-01 0.436D-01 0.974D-01 0.291D+00 0.578D+00 Coeff: 0.270D-03-0.103D-01 0.436D-01 0.974D-01 0.291D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.89D-06 DE=-5.28D-09 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.10D+00 6.61D-01 5.35D-01 7.57D-01 CP: 6.93D-01 E= -1706.30576431495 Delta-E= -0.000000003016 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576431495 IErMin= 7 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.718D-02 0.364D-02 0.195D-01 0.934D-01 0.331D+00 Coeff-Com: 0.559D+00 Coeff: 0.423D-03-0.718D-02 0.364D-02 0.195D-01 0.934D-01 0.331D+00 Coeff: 0.559D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.33D-08 MaxDP=1.80D-06 DE=-3.02D-09 OVMax= 7.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.10D+00 6.63D-01 5.39D-01 7.50D-01 CP: 7.84D-01 7.07D-01 E= -1706.30576430933 Delta-E= 0.000000005613 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576431495 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 7.16D-12 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.304D-02-0.199D-02 0.512D-03 0.238D-01 0.124D+00 Coeff-Com: 0.318D+00 0.538D+00 Coeff: 0.212D-03-0.304D-02-0.199D-02 0.512D-03 0.238D-01 0.124D+00 Coeff: 0.318D+00 0.538D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=9.42D-07 DE= 5.61D-09 OVMax= 3.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.10D+00 6.62D-01 5.38D-01 7.61D-01 CP: 7.77D-01 7.93D-01 6.80D-01 E= -1706.30576431063 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576431495 IErMin= 9 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 9.55D-13 BMatP= 7.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.772D-03-0.163D-02-0.295D-02 0.972D-03 0.255D-01 Coeff-Com: 0.108D+00 0.314D+00 0.558D+00 Coeff: 0.663D-04-0.772D-03-0.163D-02-0.295D-02 0.972D-03 0.255D-01 Coeff: 0.108D+00 0.314D+00 0.558D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.75D-07 DE=-1.29D-09 OVMax= 1.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.79D-09 CP: 1.00D+00 1.10D+00 6.62D-01 5.38D-01 7.64D-01 CP: 7.87D-01 7.91D-01 8.10D-01 7.91D-01 E= -1706.30576431287 Delta-E= -0.000000002246 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576431495 IErMin=10 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 9.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-05 0.202D-03-0.467D-03-0.181D-02-0.447D-02-0.106D-01 Coeff-Com: -0.358D-02 0.632D-01 0.307D+00 0.650D+00 Coeff: -0.603D-05 0.202D-03-0.467D-03-0.181D-02-0.447D-02-0.106D-01 Coeff: -0.358D-02 0.632D-01 0.307D+00 0.650D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=1.31D-07 DE=-2.25D-09 OVMax= 7.47D-07 SCF Done: E(RB+HF-LYP) = -1706.30576431 A.U. after 10 cycles Convg = 0.5060D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794369552D+02 PE=-1.014423724982D+04 EE= 4.434131494566D+03 Leave Link 502 at Thu Jul 17 18:50:03 2008, MaxMem= 1009254400 cpu: 1558.9 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 18:50:38 2008, MaxMem= 1009254400 cpu: 94.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 18:50:48 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 18:53:25 2008, MaxMem= 1009254400 cpu: 582.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.02464762D+00-4.14945687D-02-2.49708081D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000012296 0.000027540 -0.000051673 2 7 -0.000009747 -0.000010960 0.000047859 3 6 -0.000021223 -0.000005951 -0.000038689 4 6 0.000018861 -0.000009165 -0.000039749 5 6 -0.000008331 -0.000005266 0.000025611 6 6 0.000005753 -0.000005422 0.000025352 7 6 -0.000001519 -0.000000154 -0.000025294 8 1 0.000004804 0.000006504 -0.000000218 9 1 -0.000005986 0.000005859 -0.000001437 10 1 0.000001454 -0.000000027 -0.000001279 11 1 -0.000004398 -0.000000748 -0.000002859 12 1 -0.000001897 -0.000000738 0.000005538 13 47 0.000016881 0.000108561 -0.000047396 14 47 0.000100084 0.000039205 -0.000097620 15 47 -0.000014743 -0.000114081 0.000053434 16 47 0.000022628 -0.000106213 0.000059774 17 47 -0.000108551 0.000032542 -0.000087946 18 47 -0.000002853 0.000029445 0.000068738 19 47 0.000063502 0.000025452 -0.000006870 20 47 0.000006014 -0.000039065 0.000106180 21 47 -0.000073030 0.000022683 0.000008544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114081 RMS 0.000045234 Leave Link 716 at Thu Jul 17 18:53:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061274 RMS 0.000015412 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Trust test= 1.05D+00 RLast= 3.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00194 0.00253 0.00429 0.00949 Eigenvalues --- 0.01025 0.01502 0.01805 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02065 0.02097 0.02138 Eigenvalues --- 0.02160 0.02580 0.02662 0.02728 0.03038 Eigenvalues --- 0.03178 0.03239 0.05127 0.05627 0.05832 Eigenvalues --- 0.05931 0.06331 0.06650 0.06827 0.07085 Eigenvalues --- 0.07716 0.08688 0.09099 0.09321 0.09700 Eigenvalues --- 0.10422 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16308 0.22000 0.22072 0.23643 Eigenvalues --- 0.24999 0.35038 0.35068 0.35201 0.35231 Eigenvalues --- 0.36298 0.40793 0.42091 0.44570 0.45638 Eigenvalues --- 0.53631 0.577301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.50008696D-07. Quartic linear search produced a step of 0.77951. Iteration 1 RMS(Cart)= 0.00433326 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49689 -0.00001 0.00009 -0.00005 0.00004 4.49693 R2 5.53296 0.00000 -0.00275 -0.00040 -0.00314 5.52981 R3 5.53069 -0.00003 0.00120 -0.00083 0.00037 5.53106 R4 5.52731 -0.00003 0.00072 -0.00086 -0.00014 5.52717 R5 5.53063 0.00000 -0.00270 -0.00038 -0.00307 5.52756 R6 2.56997 -0.00003 -0.00001 -0.00001 -0.00002 2.56995 R7 2.56994 -0.00003 -0.00001 -0.00001 -0.00002 2.56992 R8 2.65549 0.00001 -0.00001 0.00001 0.00000 2.65549 R9 2.05181 0.00001 0.00000 0.00000 0.00001 2.05182 R10 2.65558 0.00001 -0.00001 0.00001 0.00000 2.65559 R11 2.05179 0.00000 0.00000 0.00000 0.00001 2.05180 R12 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66040 -0.00001 0.00000 0.00000 0.00000 2.66040 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05332 0.00001 0.00000 0.00000 0.00000 2.05332 R17 5.67748 -0.00004 -0.00014 -0.00012 -0.00025 5.67722 R18 5.66760 0.00006 -0.00107 0.00092 -0.00015 5.66745 R19 5.66760 0.00005 -0.00137 0.00088 -0.00048 5.66712 R20 5.67715 -0.00005 0.00014 -0.00009 0.00005 5.67720 R21 5.25934 0.00002 -0.00030 0.00055 0.00026 5.25961 R22 7.98353 0.00002 0.00119 0.00263 0.00380 7.98733 R23 5.26065 0.00000 -0.00135 -0.00006 -0.00139 5.25926 R24 8.00429 0.00003 0.00259 0.00302 0.00558 8.00987 R25 5.25241 0.00003 -0.00040 0.00023 -0.00015 5.25226 R26 5.49002 -0.00003 0.00135 -0.00123 0.00010 5.49011 R27 5.40739 -0.00006 0.00039 -0.00076 -0.00038 5.40701 R28 5.30355 0.00002 -0.00033 0.00027 -0.00005 5.30350 R29 5.48075 0.00004 -0.00043 0.00094 0.00050 5.48125 R30 5.40806 -0.00004 -0.00080 -0.00065 -0.00146 5.40660 R31 5.30317 0.00004 -0.00108 0.00040 -0.00067 5.30250 R32 5.25132 0.00003 -0.00043 0.00019 -0.00022 5.25110 R33 5.40830 -0.00004 -0.00090 -0.00056 -0.00147 5.40683 R34 5.30380 0.00004 -0.00111 0.00036 -0.00074 5.30305 R35 5.30432 0.00002 -0.00018 0.00031 0.00014 5.30446 R36 5.40791 -0.00006 0.00046 -0.00077 -0.00032 5.40759 A1 2.36816 0.00000 0.00307 0.00034 0.00339 2.37154 A2 2.38927 -0.00002 -0.00382 -0.00073 -0.00457 2.38470 A3 2.40142 -0.00002 -0.00326 -0.00055 -0.00383 2.39759 A4 2.38008 0.00001 0.00360 0.00051 0.00410 2.38419 A5 1.51358 0.00001 0.00026 0.00022 0.00047 1.51406 A6 1.51354 0.00001 0.00037 0.00023 0.00059 1.51414 A7 2.10479 -0.00001 0.00004 -0.00002 0.00002 2.10481 A8 2.10475 -0.00001 0.00000 0.00000 0.00000 2.10475 A9 2.07363 0.00002 -0.00002 0.00002 0.00000 2.07362 A10 2.13460 -0.00001 0.00002 -0.00001 0.00001 2.13461 A11 2.03177 0.00001 -0.00002 0.00001 -0.00001 2.03176 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13454 -0.00001 0.00001 -0.00001 0.00000 2.13454 A14 2.03185 0.00001 -0.00001 0.00001 0.00000 2.03185 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07406 -0.00001 0.00000 -0.00001 0.00000 2.07406 A17 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11761 0.00001 0.00000 0.00001 0.00001 2.11762 A19 2.07408 -0.00001 0.00001 0.00000 0.00000 2.07409 A20 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11759 0.00001 0.00000 0.00001 0.00001 2.11761 A22 2.07546 0.00000 -0.00002 0.00001 -0.00001 2.07545 A23 2.10384 0.00000 0.00001 -0.00001 0.00000 2.10384 A24 2.10388 0.00000 0.00001 -0.00001 0.00001 2.10389 A25 1.46668 0.00000 0.00015 -0.00012 0.00003 1.46671 A26 1.99501 -0.00001 0.00002 -0.00034 -0.00032 1.99469 A27 1.70257 0.00000 -0.00002 -0.00054 -0.00056 1.70202 A28 1.46687 0.00000 0.00026 -0.00011 0.00014 1.46701 A29 1.70252 0.00000 -0.00021 -0.00033 -0.00054 1.70198 A30 1.99358 0.00000 0.00026 -0.00017 0.00009 1.99367 A31 1.99352 0.00000 0.00023 -0.00018 0.00005 1.99358 A32 1.69906 0.00000 -0.00046 -0.00039 -0.00085 1.69821 A33 1.99488 -0.00001 0.00003 -0.00032 -0.00029 1.99459 A34 1.69921 0.00000 -0.00024 -0.00060 -0.00084 1.69837 A35 1.54245 0.00000 -0.00020 -0.00008 -0.00028 1.54216 A36 3.00438 -0.00002 0.00027 -0.00055 -0.00028 3.00410 A37 1.54241 -0.00001 -0.00014 -0.00010 -0.00024 1.54216 A38 1.54222 0.00000 0.00028 -0.00019 0.00009 1.54230 A39 2.28132 0.00000 -0.00077 -0.00092 -0.00169 2.27963 A40 1.54176 0.00000 0.00020 -0.00020 0.00000 1.54176 A41 1.64995 0.00000 0.00001 0.00001 0.00001 1.64997 A42 2.08952 0.00000 -0.00050 0.00014 -0.00036 2.08916 A43 1.88210 0.00000 -0.00021 -0.00060 -0.00081 1.88129 A44 1.56989 0.00001 -0.00006 0.00021 0.00015 1.57004 A45 2.07485 0.00002 -0.00046 0.00026 -0.00020 2.07464 A46 2.59238 0.00001 0.00018 0.00054 0.00071 2.59309 A47 2.16120 0.00002 0.00090 0.00080 0.00169 2.16290 A48 1.65232 -0.00002 -0.00057 -0.00011 -0.00068 1.65164 A49 2.09098 -0.00001 0.00001 -0.00035 -0.00033 2.09065 A50 1.88278 0.00000 -0.00104 -0.00052 -0.00156 1.88122 A51 1.57151 -0.00001 0.00006 -0.00022 -0.00016 1.57134 A52 2.07891 -0.00002 0.00026 -0.00010 0.00017 2.07908 A53 2.59409 -0.00001 0.00053 0.00008 0.00060 2.59470 A54 2.16197 0.00000 0.00119 0.00103 0.00221 2.16419 A55 1.65297 -0.00002 -0.00042 -0.00010 -0.00052 1.65245 A56 2.09198 -0.00002 0.00020 -0.00036 -0.00016 2.09181 A57 1.88704 0.00000 -0.00068 -0.00041 -0.00109 1.88595 A58 1.57185 -0.00001 0.00028 -0.00019 0.00009 1.57194 A59 2.59198 -0.00001 0.00061 0.00009 0.00069 2.59267 A60 2.07894 -0.00002 0.00041 -0.00009 0.00032 2.07926 A61 2.15492 0.00000 0.00066 0.00091 0.00157 2.15649 A62 1.65046 0.00000 -0.00006 0.00000 -0.00006 1.65040 A63 1.88605 0.00000 -0.00004 -0.00052 -0.00056 1.88550 A64 2.09009 0.00000 -0.00054 0.00014 -0.00040 2.08969 A65 1.56994 0.00001 -0.00027 0.00020 -0.00007 1.56987 A66 2.59007 0.00001 -0.00020 0.00047 0.00027 2.59034 A67 2.07497 0.00002 -0.00060 0.00025 -0.00035 2.07462 A68 2.15475 0.00001 0.00049 0.00067 0.00116 2.15591 D1 -2.37861 -0.00001 -0.00747 -0.00036 -0.00789 -2.38649 D2 0.75668 0.00000 -0.00525 0.00039 -0.00492 0.75176 D3 2.39002 -0.00001 -0.00705 -0.00029 -0.00728 2.38274 D4 -0.75788 0.00000 -0.00482 0.00046 -0.00431 -0.76219 D5 0.75323 0.00001 0.00176 0.00050 0.00221 0.75544 D6 -2.39467 0.00001 0.00399 0.00125 0.00518 -2.38949 D7 -0.78631 0.00000 0.00102 0.00022 0.00129 -0.78502 D8 2.34897 0.00000 0.00324 0.00097 0.00426 2.35324 D9 3.13527 0.00001 0.00558 0.00079 0.00642 -3.14149 D10 2.19623 0.00000 0.00577 0.00075 0.00657 2.20280 D11 -1.48660 0.00002 0.00638 0.00155 0.00798 -1.47862 D12 0.00027 0.00000 -0.00061 0.00021 -0.00039 -0.00013 D13 -0.93878 -0.00001 -0.00042 0.00017 -0.00025 -0.93903 D14 1.66158 0.00001 0.00019 0.00097 0.00116 1.66274 D15 3.11836 0.00000 0.00513 0.00057 0.00565 3.12401 D16 -2.22386 0.00000 0.00491 0.00070 0.00556 -2.21831 D17 1.45402 0.00002 0.00427 0.00009 0.00431 1.45833 D18 0.00077 0.00000 -0.00056 0.00021 -0.00035 0.00042 D19 0.94174 -0.00001 -0.00078 0.00033 -0.00045 0.94129 D20 -1.66356 0.00002 -0.00142 -0.00027 -0.00169 -1.66525 D21 -3.13504 -0.00001 -0.00590 -0.00082 -0.00667 3.14148 D22 2.20710 0.00000 -0.00576 -0.00095 -0.00666 2.20044 D23 -1.47598 -0.00003 -0.00528 -0.00041 -0.00564 -1.48162 D24 -0.00027 0.00000 0.00061 -0.00021 0.00040 0.00013 D25 -0.94132 0.00000 0.00075 -0.00035 0.00040 -0.94092 D26 1.65879 -0.00002 0.00123 0.00019 0.00142 1.66021 D27 -3.11859 0.00000 -0.00484 -0.00054 -0.00543 -3.12402 D28 1.50860 -0.00001 -0.00515 -0.00118 -0.00638 1.50222 D29 -2.17941 0.00001 -0.00510 -0.00050 -0.00565 -2.18506 D30 -0.00077 0.00000 0.00056 -0.00021 0.00035 -0.00042 D31 -1.65677 -0.00001 0.00024 -0.00085 -0.00060 -1.65737 D32 0.93841 0.00001 0.00030 -0.00017 0.00013 0.93853 D33 3.13531 0.00001 0.00223 0.00075 0.00298 3.13830 D34 -0.00623 0.00001 0.00220 0.00076 0.00296 -0.00327 D35 -0.00009 0.00000 0.00004 0.00002 0.00007 -0.00002 D36 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14158 D37 -3.13530 -0.00001 -0.00223 -0.00076 -0.00299 -3.13829 D38 0.00624 -0.00001 -0.00219 -0.00076 -0.00295 0.00329 D39 0.00010 0.00000 -0.00004 -0.00002 -0.00007 0.00003 D40 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D41 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D42 -3.14155 0.00000 -0.00004 0.00000 -0.00004 3.14159 D43 3.14153 0.00000 0.00003 -0.00002 0.00001 3.14155 D44 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D45 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D46 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D47 -3.14156 0.00000 -0.00004 0.00002 -0.00002 -3.14158 D48 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D49 0.00007 0.00000 -0.00003 0.00000 -0.00003 0.00004 D50 -3.14150 0.00000 -0.00004 0.00000 -0.00004 -3.14154 D51 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D52 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D53 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00003 D54 3.14152 0.00000 0.00004 0.00000 0.00004 3.14155 D55 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D56 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D57 -0.00026 0.00000 0.00059 -0.00021 0.00039 0.00012 D58 0.91167 -0.00001 0.00068 -0.00045 0.00023 0.91189 D59 -0.68762 -0.00001 0.00091 -0.00007 0.00084 -0.68678 D60 -0.00076 0.00000 0.00055 -0.00020 0.00034 -0.00041 D61 0.68688 0.00000 0.00051 -0.00042 0.00009 0.68697 D62 -0.91192 0.00001 0.00026 -0.00004 0.00023 -0.91170 D63 0.00026 0.00000 -0.00060 0.00021 -0.00039 -0.00012 D64 0.91116 -0.00001 -0.00034 0.00005 -0.00030 0.91086 D65 -0.68556 0.00000 -0.00039 0.00047 0.00008 -0.68548 D66 0.00076 0.00000 -0.00055 0.00020 -0.00034 0.00041 D67 -0.91129 0.00001 -0.00068 0.00047 -0.00020 -0.91149 D68 0.68640 0.00000 -0.00094 0.00005 -0.00089 0.68551 D69 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D70 -0.95245 0.00001 0.00013 0.00029 0.00043 -0.95202 D71 0.95207 -0.00001 0.00003 0.00010 0.00013 0.95220 D72 -0.00055 0.00000 0.00017 0.00040 0.00056 0.00002 D73 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D74 0.32913 0.00001 -0.00130 -0.00114 -0.00244 0.32669 D75 -0.31703 0.00000 0.00207 0.00138 0.00345 -0.31359 D76 0.01227 0.00000 0.00076 0.00024 0.00100 0.01327 D77 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D78 -0.33087 0.00001 0.00082 0.00136 0.00218 -0.32869 D79 0.31733 -0.00001 -0.00181 -0.00163 -0.00344 0.31388 D80 -0.01337 0.00000 -0.00100 -0.00027 -0.00127 -0.01464 D81 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D82 -0.95153 0.00001 0.00007 -0.00010 -0.00002 -0.95155 D83 0.95292 -0.00001 -0.00002 -0.00032 -0.00033 0.95259 D84 0.00123 0.00000 0.00007 -0.00041 -0.00035 0.00088 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021444 0.001800 NO RMS Displacement 0.004336 0.001200 NO Predicted change in Energy=-5.988049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 18:53:47 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.015290 -0.001516 -0.257390 2 7 0 0.005074 -0.012314 2.122237 3 6 0 1.172699 -0.011502 2.819475 4 6 0 -1.168531 -0.015503 2.809325 5 6 0 1.208523 -0.013818 4.224241 6 6 0 -1.216431 -0.017950 4.213784 7 6 0 -0.007041 -0.017077 4.934434 8 1 0 2.085921 -0.008922 2.232169 9 1 0 -2.076679 -0.016058 2.214218 10 1 0 2.163618 -0.013061 4.740093 11 1 0 -2.175930 -0.020415 4.721389 12 1 0 -0.011701 -0.018877 6.020991 13 47 0 -0.004694 0.053982 -4.613485 14 47 0 -1.463889 1.399187 -2.358106 15 47 0 -1.429223 -1.379690 -2.397675 16 47 0 1.471097 -1.344933 -2.409275 17 47 0 1.441128 1.433392 -2.370205 18 47 0 0.028925 -2.724802 -4.459250 19 47 0 3.846396 0.076040 -2.871723 20 47 0 -0.036715 2.827516 -4.385398 21 47 0 -3.844151 -0.014415 -2.819058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379674 0.000000 3 C 3.287369 1.359960 0.000000 4 C 3.287305 1.359944 2.341256 0.000000 5 C 4.637777 2.422129 1.405224 2.766292 0.000000 6 C 4.637759 2.422121 2.766240 1.405277 2.424980 7 C 5.191896 2.812227 2.421749 2.421807 1.407828 8 H 3.238128 2.083751 1.085775 3.305239 2.176741 9 H 3.238115 2.083787 3.305271 1.085765 3.851331 10 H 5.439695 3.393005 2.161179 3.851115 1.085500 11 H 5.439674 3.392998 3.851061 2.161219 3.420778 12 H 6.278464 3.898796 3.413585 3.413659 2.171931 13 Ag 4.356494 6.736055 7.525918 7.513817 8.920868 14 Ag 2.926251 4.921754 5.979046 5.365718 7.243318 15 Ag 2.926909 4.935233 5.988372 5.389046 7.257622 16 Ag 2.924851 4.945675 5.404342 5.997400 6.770845 17 Ag 2.925057 4.932986 5.393751 5.978055 6.755386 18 Ag 5.007204 7.118577 7.851755 7.848974 9.172999 19 Ag 4.638763 6.301048 6.288565 7.578402 7.570941 20 Ag 5.004655 7.100401 7.837914 7.818427 9.151485 21 Ag 4.632235 6.263620 7.547308 6.231986 8.668193 6 7 8 9 10 6 C 0.000000 7 C 1.407821 0.000000 8 H 3.851286 3.418010 0.000000 9 H 2.176762 3.418037 4.162644 0.000000 10 H 3.420783 2.179345 2.509130 4.935602 0.000000 11 H 1.085499 2.179329 4.935557 2.509139 4.339594 12 H 2.171952 1.086569 4.330738 4.330781 2.524430 13 Ag 8.910339 9.548183 7.158045 7.135513 9.601848 14 Ag 6.727500 7.570294 5.971143 4.825410 8.095535 15 Ag 6.753591 7.592044 5.972495 4.852653 8.107028 16 Ag 7.269704 7.607769 4.868875 5.977400 7.305267 17 Ag 7.246925 7.586751 4.865992 5.957583 7.291814 18 Ag 9.170576 9.776214 7.508817 7.503734 9.825394 19 Ag 8.708930 8.705960 5.399649 7.807566 7.796116 20 Ag 9.134239 9.744324 7.506208 7.470093 9.807391 21 Ag 7.507716 8.651015 7.789781 5.334588 9.655778 11 12 13 14 15 11 H 0.000000 12 H 2.524451 0.000000 13 Ag 9.584345 10.634728 0.000000 14 Ag 7.255449 8.621429 3.004257 0.000000 15 Ag 7.286033 8.644948 2.999085 2.779375 0.000000 16 Ag 8.117976 8.661784 2.998910 4.018328 2.900552 17 Ag 8.092427 8.638980 3.004243 2.905243 4.019092 18 Ag 9.821366 10.824008 2.783264 4.863186 2.861051 19 Ag 9.691907 9.694034 4.226714 5.496694 5.493271 20 Ag 9.778575 10.788675 2.783081 2.861269 4.857026 21 Ag 7.722781 9.635049 4.238641 2.806492 2.805961 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778762 0.000000 18 Ag 2.861171 4.863025 0.000000 19 Ag 2.806255 2.806998 4.993801 0.000000 20 Ag 4.856737 2.861574 5.553197 4.994034 0.000000 21 Ag 5.494549 5.498344 5.003712 7.691259 5.002656 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108373 -0.047435 -0.020069 2 7 0 -4.487873 -0.076158 -0.019250 3 6 0 -5.165905 -1.255008 -0.027944 4 6 0 -5.194075 1.085976 -0.006173 5 6 0 -6.569890 -1.313855 -0.023864 6 6 0 -6.599123 1.110844 -0.001303 7 6 0 -7.299880 -0.110148 -0.010284 8 1 0 -4.563733 -2.158441 -0.038276 9 1 0 -4.613913 2.003721 0.000410 10 1 0 -7.070039 -2.277239 -0.031148 11 1 0 -7.122363 2.061852 0.009269 12 1 0 -8.386364 -0.123302 -0.006780 13 47 0 2.247035 0.043431 0.014587 14 47 0 -0.025137 1.450599 1.386691 15 47 0 0.001058 1.447013 -1.392558 16 47 0 0.060275 -1.452933 -1.389847 17 47 0 0.034652 -1.454028 1.388797 18 47 0 2.079440 0.037711 -2.763620 19 47 0 0.568637 -3.835737 0.002591 20 47 0 2.032366 0.041338 2.789376 21 47 0 0.389722 3.853439 -0.002786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763128 0.0696447 0.0565866 Leave Link 202 at Thu Jul 17 18:53:58 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.5877416500 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 Thu Jul 17 18:54:09 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= 42538 LenC2= 6826 LenP2D= 27725. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 18:54:35 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 18:54:46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.1000675151 Leave Link 401 at Thu Jul 17 18:55:14 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30572838570 DIIS: error= 4.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30572838570 IErMin= 1 ErrMin= 4.73D-04 ErrMax= 4.73D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.26D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=1.19D-03 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 E= -1706.30576430693 Delta-E= -0.000035921231 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576430693 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.107D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=1.86D-04 DE=-3.59D-05 OVMax= 4.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.14D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576460780 Delta-E= -0.000000300864 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576460780 IErMin= 3 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.590D+00 0.455D+00 Coeff: -0.449D-01 0.590D+00 0.455D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.48D-04 DE=-3.01D-07 OVMax= 3.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.10D+00 4.87D-01 E= -1706.30576485457 Delta-E= -0.000000246772 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576485457 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.157D+00 0.319D+00 0.539D+00 Coeff: -0.145D-01 0.157D+00 0.319D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=7.09D-05 DE=-2.47D-07 OVMax= 1.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.10D+00 5.73D-01 5.41D-01 E= -1706.30576492170 Delta-E= -0.000000067131 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576492170 IErMin= 5 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.132D-01 0.132D+00 0.313D+00 0.544D+00 Coeff: -0.251D-02 0.132D-01 0.132D+00 0.313D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=2.36D-05 DE=-6.71D-08 OVMax= 3.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.10D+00 5.92D-01 5.87D-01 7.51D-01 E= -1706.30576492693 Delta-E= -0.000000005225 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576492693 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 4.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.105D-01 0.399D-01 0.121D+00 0.305D+00 0.544D+00 Coeff: 0.160D-03-0.105D-01 0.399D-01 0.121D+00 0.305D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.87D-06 DE=-5.23D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.10D+00 5.95D-01 6.09D-01 7.61D-01 CP: 7.16D-01 E= -1706.30576493051 Delta-E= -0.000000003585 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576493051 IErMin= 7 ErrMin= 6.61D-07 ErrMax= 6.61D-07 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 4.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.776D-02 0.395D-02 0.249D-01 0.970D-01 0.304D+00 Coeff-Com: 0.578D+00 Coeff: 0.414D-03-0.776D-02 0.395D-02 0.249D-01 0.970D-01 0.304D+00 Coeff: 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=1.92D-06 DE=-3.59D-09 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.10D+00 5.97D-01 6.10D-01 7.62D-01 CP: 7.67D-01 7.72D-01 E= -1706.30576492775 Delta-E= 0.000000002765 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576493051 IErMin= 8 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.320D-02-0.178D-02 0.815D-03 0.230D-01 0.108D+00 Coeff-Com: 0.311D+00 0.562D+00 Coeff: 0.210D-03-0.320D-02-0.178D-02 0.815D-03 0.230D-01 0.108D+00 Coeff: 0.311D+00 0.562D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=8.98D-07 DE= 2.76D-09 OVMax= 2.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.10D+00 5.96D-01 6.10D-01 7.69D-01 CP: 7.76D-01 8.33D-01 7.45D-01 E= -1706.30576492739 Delta-E= 0.000000000354 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576493051 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-04-0.816D-03-0.152D-02-0.329D-02 0.184D-03 0.209D-01 Coeff-Com: 0.103D+00 0.322D+00 0.559D+00 Coeff: 0.679D-04-0.816D-03-0.152D-02-0.329D-02 0.184D-03 0.209D-01 Coeff: 0.103D+00 0.322D+00 0.559D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=4.86D-07 DE= 3.54D-10 OVMax= 1.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.10D+00 5.96D-01 6.10D-01 7.74D-01 CP: 7.82D-01 8.39D-01 8.60D-01 7.86D-01 E= -1706.30576492955 Delta-E= -0.000000002154 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576493051 IErMin=10 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 8.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.164D-03-0.520D-03-0.217D-02-0.459D-02-0.857D-02 Coeff-Com: 0.146D-02 0.761D-01 0.320D+00 0.618D+00 Coeff: -0.133D-05 0.164D-03-0.520D-03-0.217D-02-0.459D-02-0.857D-02 Coeff: 0.146D-02 0.761D-01 0.320D+00 0.618D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.25D-07 DE=-2.15D-09 OVMax= 7.20D-07 SCF Done: E(RB+HF-LYP) = -1706.30576493 A.U. after 10 cycles Convg = 0.5093D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795495221D+02 PE=-1.014476813208D+04 EE= 4.434395075981D+03 Leave Link 502 at Thu Jul 17 19:01:56 2008, MaxMem= 1009254400 cpu: 1557.0 (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= 42538 LenC2= 6826 LenP2D= 27725. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 19:02:30 2008, MaxMem= 1009254400 cpu: 93.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 19:02:41 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 19:05:18 2008, MaxMem= 1009254400 cpu: 585.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.02269873D+00-4.46706782D-02-4.08588920D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000015193 -0.000005165 0.000029857 2 7 -0.000013266 -0.000009459 0.000044686 3 6 -0.000009969 -0.000002715 -0.000038837 4 6 0.000008869 -0.000007654 -0.000039158 5 6 -0.000004884 -0.000001810 0.000024782 6 6 0.000002167 -0.000001784 0.000024537 7 6 -0.000001788 -0.000000157 -0.000023387 8 1 0.000002783 0.000002873 0.000001633 9 1 -0.000003944 0.000002532 0.000000339 10 1 -0.000000205 0.000000148 -0.000000544 11 1 -0.000002969 -0.000000466 -0.000002297 12 1 -0.000002068 -0.000000513 0.000004678 13 47 0.000018317 0.000082361 -0.000063170 14 47 0.000091712 0.000062079 -0.000093527 15 47 -0.000031204 -0.000120829 0.000062947 16 47 0.000039680 -0.000116702 0.000068963 17 47 -0.000099842 0.000049902 -0.000084838 18 47 -0.000002883 0.000003153 0.000035341 19 47 0.000079768 0.000031852 -0.000021250 20 47 0.000005610 0.000006853 0.000074703 21 47 -0.000091076 0.000025502 -0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120829 RMS 0.000044289 Leave Link 716 at Thu Jul 17 19:05:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062177 RMS 0.000014972 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Trust test= 1.03D+00 RLast= 3.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00181 0.00254 0.00409 0.00906 Eigenvalues --- 0.01015 0.01515 0.01820 0.01999 0.02000 Eigenvalues --- 0.02003 0.02007 0.02041 0.02065 0.02136 Eigenvalues --- 0.02160 0.02582 0.02641 0.02713 0.03014 Eigenvalues --- 0.03178 0.03238 0.04582 0.05628 0.05916 Eigenvalues --- 0.05968 0.06282 0.06674 0.06830 0.07087 Eigenvalues --- 0.07717 0.08689 0.08956 0.09322 0.10082 Eigenvalues --- 0.10422 0.12738 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16301 0.22000 0.22067 0.23545 Eigenvalues --- 0.25001 0.35038 0.35068 0.35201 0.35230 Eigenvalues --- 0.36295 0.40793 0.42084 0.44570 0.45604 Eigenvalues --- 0.53631 0.575691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.77099418D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00179955 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49693 0.00000 0.00000 -0.00006 -0.00006 4.49687 R2 5.52981 0.00003 0.00000 -0.00089 -0.00089 5.52892 R3 5.53106 -0.00001 0.00000 -0.00078 -0.00078 5.53028 R4 5.52717 0.00000 0.00000 -0.00087 -0.00087 5.52630 R5 5.52756 0.00003 0.00000 -0.00092 -0.00092 5.52663 R6 2.56995 -0.00002 0.00000 -0.00005 -0.00005 2.56990 R7 2.56992 -0.00002 0.00000 -0.00005 -0.00005 2.56987 R8 2.65549 0.00001 0.00000 0.00002 0.00002 2.65551 R9 2.05182 0.00000 0.00000 0.00001 0.00001 2.05183 R10 2.65559 0.00001 0.00000 0.00002 0.00002 2.65561 R11 2.05180 0.00000 0.00000 0.00001 0.00001 2.05181 R12 2.66041 -0.00001 0.00000 -0.00001 -0.00001 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66040 -0.00001 0.00000 -0.00001 -0.00001 2.66039 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R17 5.67722 -0.00003 0.00000 -0.00057 -0.00057 5.67665 R18 5.66745 0.00006 0.00000 0.00170 0.00170 5.66915 R19 5.66712 0.00006 0.00000 0.00159 0.00159 5.66870 R20 5.67720 -0.00004 0.00000 -0.00051 -0.00051 5.67669 R21 5.25961 0.00002 0.00000 0.00026 0.00027 5.25987 R22 7.98733 0.00001 0.00000 0.00330 0.00330 7.99063 R23 5.25926 0.00003 0.00000 -0.00031 -0.00031 5.25895 R24 8.00987 0.00003 0.00000 0.00418 0.00417 8.01404 R25 5.25226 0.00004 0.00000 0.00008 0.00008 5.25233 R26 5.49011 -0.00003 0.00000 -0.00072 -0.00072 5.48940 R27 5.40701 -0.00004 0.00000 -0.00115 -0.00115 5.40586 R28 5.30350 0.00003 0.00000 0.00005 0.00005 5.30355 R29 5.48125 0.00005 0.00000 0.00073 0.00073 5.48198 R30 5.40660 -0.00002 0.00000 -0.00121 -0.00121 5.40539 R31 5.30250 0.00005 0.00000 0.00023 0.00023 5.30273 R32 5.25110 0.00004 0.00000 0.00003 0.00003 5.25113 R33 5.40683 -0.00002 0.00000 -0.00109 -0.00109 5.40574 R34 5.30305 0.00005 0.00000 0.00017 0.00017 5.30322 R35 5.30446 0.00002 0.00000 0.00014 0.00015 5.30460 R36 5.40759 -0.00004 0.00000 -0.00117 -0.00117 5.40642 A1 2.37154 0.00001 0.00000 0.00105 0.00105 2.37259 A2 2.38470 -0.00001 0.00000 -0.00175 -0.00175 2.38295 A3 2.39759 -0.00001 0.00000 -0.00135 -0.00135 2.39624 A4 2.38419 0.00001 0.00000 0.00145 0.00145 2.38564 A5 1.51406 0.00000 0.00000 0.00029 0.00029 1.51435 A6 1.51414 0.00000 0.00000 0.00032 0.00032 1.51446 A7 2.10481 -0.00001 0.00000 -0.00002 -0.00003 2.10478 A8 2.10475 -0.00001 0.00000 -0.00002 -0.00002 2.10473 A9 2.07362 0.00002 0.00000 0.00005 0.00005 2.07367 A10 2.13461 -0.00001 0.00000 -0.00002 -0.00002 2.13459 A11 2.03176 0.00001 0.00000 0.00002 0.00002 2.03178 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13454 -0.00001 0.00000 -0.00002 -0.00002 2.13452 A14 2.03185 0.00001 0.00000 0.00003 0.00003 2.03187 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07406 0.00000 0.00000 -0.00001 -0.00001 2.07405 A17 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11762 0.00000 0.00000 0.00002 0.00002 2.11764 A19 2.07409 0.00000 0.00000 -0.00001 -0.00001 2.07407 A20 2.09149 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11761 0.00000 0.00000 0.00002 0.00002 2.11763 A22 2.07545 0.00001 0.00000 0.00002 0.00002 2.07547 A23 2.10384 0.00000 0.00000 -0.00001 -0.00001 2.10383 A24 2.10389 0.00000 0.00000 -0.00001 -0.00001 2.10388 A25 1.46671 0.00000 0.00000 -0.00017 -0.00017 1.46654 A26 1.99469 -0.00001 0.00000 -0.00058 -0.00058 1.99411 A27 1.70202 0.00000 0.00000 -0.00052 -0.00052 1.70149 A28 1.46701 0.00000 0.00000 -0.00016 -0.00016 1.46685 A29 1.70198 0.00001 0.00000 -0.00061 -0.00061 1.70137 A30 1.99367 0.00000 0.00000 -0.00024 -0.00024 1.99342 A31 1.99358 0.00000 0.00000 -0.00026 -0.00026 1.99332 A32 1.69821 0.00000 0.00000 -0.00075 -0.00075 1.69747 A33 1.99459 -0.00001 0.00000 -0.00054 -0.00054 1.99405 A34 1.69837 0.00000 0.00000 -0.00067 -0.00067 1.69770 A35 1.54216 0.00000 0.00000 -0.00028 -0.00028 1.54188 A36 3.00410 -0.00002 0.00000 -0.00084 -0.00084 3.00326 A37 1.54216 0.00000 0.00000 -0.00032 -0.00033 1.54184 A38 1.54230 -0.00001 0.00000 -0.00012 -0.00012 1.54219 A39 2.27963 0.00001 0.00000 -0.00130 -0.00130 2.27834 A40 1.54176 0.00000 0.00000 -0.00014 -0.00014 1.54162 A41 1.64997 0.00000 0.00000 0.00015 0.00015 1.65012 A42 2.08916 0.00000 0.00000 -0.00008 -0.00008 2.08908 A43 1.88129 0.00000 0.00000 -0.00074 -0.00074 1.88055 A44 1.57004 0.00001 0.00000 0.00016 0.00016 1.57019 A45 2.07464 0.00003 0.00000 0.00052 0.00052 2.07516 A46 2.59309 0.00001 0.00000 0.00062 0.00061 2.59371 A47 2.16290 0.00001 0.00000 0.00145 0.00145 2.16435 A48 1.65164 -0.00001 0.00000 -0.00031 -0.00031 1.65133 A49 2.09065 -0.00001 0.00000 -0.00035 -0.00035 2.09030 A50 1.88122 0.00000 0.00000 -0.00081 -0.00081 1.88041 A51 1.57134 -0.00001 0.00000 -0.00016 -0.00016 1.57118 A52 2.07908 -0.00002 0.00000 -0.00037 -0.00037 2.07871 A53 2.59470 -0.00001 0.00000 0.00025 0.00025 2.59495 A54 2.16419 0.00000 0.00000 0.00121 0.00121 2.16539 A55 1.65245 -0.00001 0.00000 -0.00027 -0.00027 1.65218 A56 2.09181 -0.00001 0.00000 -0.00036 -0.00036 2.09145 A57 1.88595 0.00000 0.00000 -0.00060 -0.00060 1.88536 A58 1.57194 -0.00001 0.00000 -0.00011 -0.00011 1.57183 A59 2.59267 -0.00001 0.00000 0.00025 0.00025 2.59292 A60 2.07926 -0.00002 0.00000 -0.00033 -0.00033 2.07893 A61 2.15649 0.00000 0.00000 0.00096 0.00096 2.15745 A62 1.65040 0.00000 0.00000 0.00015 0.00015 1.65055 A63 1.88550 0.00000 0.00000 -0.00058 -0.00058 1.88492 A64 2.08969 0.00001 0.00000 -0.00007 -0.00007 2.08963 A65 1.56987 0.00001 0.00000 0.00012 0.00012 1.56999 A66 2.59034 0.00001 0.00000 0.00047 0.00047 2.59080 A67 2.07462 0.00003 0.00000 0.00048 0.00048 2.07511 A68 2.15591 0.00001 0.00000 0.00117 0.00117 2.15708 D1 -2.38649 0.00000 0.00000 -0.00204 -0.00204 -2.38853 D2 0.75176 0.00000 0.00000 -0.00038 -0.00038 0.75138 D3 2.38274 0.00000 0.00000 -0.00171 -0.00171 2.38103 D4 -0.76219 0.00000 0.00000 -0.00005 -0.00005 -0.76224 D5 0.75544 0.00001 0.00000 0.00120 0.00120 0.75664 D6 -2.38949 0.00001 0.00000 0.00286 0.00286 -2.38663 D7 -0.78502 0.00000 0.00000 0.00072 0.00073 -0.78429 D8 2.35324 0.00000 0.00000 0.00238 0.00239 2.35562 D9 -3.14149 0.00001 0.00000 0.00207 0.00207 -3.13941 D10 2.20280 -0.00001 0.00000 0.00183 0.00183 2.20463 D11 -1.47862 0.00002 0.00000 0.00333 0.00333 -1.47529 D12 -0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00026 D13 -0.93903 -0.00001 0.00000 -0.00037 -0.00037 -0.93940 D14 1.66274 0.00001 0.00000 0.00113 0.00113 1.66386 D15 3.12401 0.00000 0.00000 0.00159 0.00158 3.12559 D16 -2.21831 0.00000 0.00000 0.00148 0.00147 -2.21683 D17 1.45833 0.00002 0.00000 0.00101 0.00101 1.45934 D18 0.00042 0.00000 0.00000 -0.00012 -0.00012 0.00030 D19 0.94129 0.00000 0.00000 -0.00023 -0.00023 0.94106 D20 -1.66525 0.00002 0.00000 -0.00070 -0.00070 -1.66595 D21 3.14148 -0.00001 0.00000 -0.00213 -0.00213 3.13935 D22 2.20044 0.00000 0.00000 -0.00205 -0.00205 2.19839 D23 -1.48162 -0.00003 0.00000 -0.00173 -0.00172 -1.48335 D24 0.00013 0.00000 0.00000 0.00013 0.00013 0.00026 D25 -0.94092 0.00000 0.00000 0.00021 0.00021 -0.94071 D26 1.66021 -0.00002 0.00000 0.00053 0.00053 1.66074 D27 -3.12402 0.00000 0.00000 -0.00153 -0.00153 -3.12555 D28 1.50222 -0.00001 0.00000 -0.00252 -0.00252 1.49970 D29 -2.18506 0.00001 0.00000 -0.00130 -0.00130 -2.18636 D30 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00030 D31 -1.65737 -0.00001 0.00000 -0.00087 -0.00087 -1.65824 D32 0.93853 0.00001 0.00000 0.00035 0.00035 0.93888 D33 3.13830 0.00000 0.00000 0.00168 0.00168 3.13997 D34 -0.00327 0.00000 0.00000 0.00168 0.00168 -0.00158 D35 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D36 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14153 D37 -3.13829 0.00000 0.00000 -0.00168 -0.00168 -3.13996 D38 0.00329 0.00000 0.00000 -0.00168 -0.00168 0.00161 D39 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D40 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D41 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D42 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D43 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D44 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D47 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D48 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D49 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D50 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D51 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D52 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 3.14155 0.00000 0.00000 0.00002 0.00002 3.14158 D55 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D56 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D57 0.00012 0.00000 0.00000 0.00013 0.00013 0.00025 D58 0.91189 -0.00001 0.00000 -0.00023 -0.00023 0.91166 D59 -0.68678 -0.00001 0.00000 0.00040 0.00040 -0.68638 D60 -0.00041 0.00000 0.00000 0.00012 0.00012 -0.00030 D61 0.68697 0.00000 0.00000 -0.00015 -0.00015 0.68682 D62 -0.91170 0.00000 0.00000 0.00029 0.00029 -0.91140 D63 -0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00025 D64 0.91086 0.00000 0.00000 -0.00029 -0.00029 0.91057 D65 -0.68548 0.00000 0.00000 0.00024 0.00024 -0.68524 D66 0.00041 0.00000 0.00000 -0.00012 -0.00012 0.00030 D67 -0.91149 0.00001 0.00000 0.00030 0.00030 -0.91119 D68 0.68551 0.00001 0.00000 -0.00044 -0.00044 0.68507 D69 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00015 D70 -0.95202 0.00000 0.00000 0.00017 0.00017 -0.95185 D71 0.95220 -0.00001 0.00000 -0.00017 -0.00017 0.95202 D72 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D73 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D74 0.32669 0.00002 0.00000 -0.00154 -0.00154 0.32514 D75 -0.31359 -0.00001 0.00000 0.00210 0.00210 -0.31148 D76 0.01327 0.00000 0.00000 0.00054 0.00054 0.01381 D77 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D78 -0.32869 0.00000 0.00000 0.00173 0.00173 -0.32696 D79 0.31388 0.00000 0.00000 -0.00225 -0.00226 0.31163 D80 -0.01464 0.00000 0.00000 -0.00054 -0.00054 -0.01518 D81 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00015 D82 -0.95155 0.00001 0.00000 0.00015 0.00015 -0.95140 D83 0.95259 -0.00001 0.00000 -0.00023 -0.00023 0.95236 D84 0.00088 0.00000 0.00000 -0.00006 -0.00006 0.00082 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008825 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-4.383014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 19:05:40 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.015714 0.002376 -0.257937 2 7 0 0.005200 -0.009523 2.121652 3 6 0 1.172735 -0.009680 2.818990 4 6 0 -1.168482 -0.014326 2.808547 5 6 0 1.208398 -0.014660 4.223763 6 6 0 -1.216556 -0.019460 4.213005 7 6 0 -0.007251 -0.019635 4.933788 8 1 0 2.086029 -0.005695 2.231794 9 1 0 -2.076562 -0.013978 2.213327 10 1 0 2.163440 -0.014606 4.739719 11 1 0 -2.176123 -0.023157 4.720478 12 1 0 -0.012040 -0.023528 6.020345 13 47 0 -0.004815 0.052311 -4.613837 14 47 0 -1.463404 1.400106 -2.360016 15 47 0 -1.429417 -1.378878 -2.395251 16 47 0 1.471290 -1.344362 -2.407275 17 47 0 1.441235 1.434036 -2.372491 18 47 0 0.028480 -2.726334 -4.454580 19 47 0 3.847090 0.075967 -2.869664 20 47 0 -0.036521 2.825902 -4.388433 21 47 0 -3.844753 -0.013611 -2.815133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379642 0.000000 3 C 3.287297 1.359933 0.000000 4 C 3.287237 1.359919 2.341245 0.000000 5 C 4.637718 2.422104 1.405235 2.766296 0.000000 6 C 4.637703 2.422095 2.766241 1.405290 2.424983 7 C 5.191823 2.812182 2.421743 2.421804 1.407823 8 H 3.238059 2.083745 1.085781 3.305232 2.176754 9 H 3.238060 2.083784 3.305265 1.085770 3.851339 10 H 5.439631 3.392978 2.161185 3.851120 1.085502 11 H 5.439616 3.392972 3.851064 2.161226 3.420787 12 H 6.278397 3.898757 3.413585 3.413662 2.171924 13 Ag 4.356234 6.735780 7.525781 7.513345 8.920737 14 Ag 2.925778 4.922317 5.979869 5.366717 7.244739 15 Ag 2.926496 4.933119 5.986168 5.386056 7.254689 16 Ag 2.924390 4.943924 5.402254 5.995181 6.768152 17 Ag 2.924568 4.933901 5.395172 5.979259 6.757478 18 Ag 5.005780 7.115366 7.848207 7.844790 9.168371 19 Ag 4.637453 6.299258 6.286516 7.576687 7.568858 20 Ag 5.003601 7.100886 7.838991 7.819511 9.153608 21 Ag 4.630627 6.260511 7.544437 6.228018 8.664894 6 7 8 9 10 6 C 0.000000 7 C 1.407816 0.000000 8 H 3.851292 3.418010 0.000000 9 H 2.176775 3.418038 4.162640 0.000000 10 H 3.420792 2.179355 2.509136 4.935612 0.000000 11 H 1.085500 2.179338 4.935564 2.509144 4.339613 12 H 2.171947 1.086574 4.330743 4.330788 2.524440 13 Ag 8.909916 9.547896 7.158048 7.134893 9.601813 14 Ag 6.729095 7.572030 5.971555 4.826082 8.097015 15 Ag 6.749990 7.588472 5.971058 4.849819 8.104175 16 Ag 7.266910 7.604748 4.867329 5.975545 7.302523 17 Ag 7.248811 7.589005 4.867035 5.958303 7.294085 18 Ag 9.165387 9.770822 7.506196 7.499938 9.820726 19 Ag 8.707112 8.703961 5.397488 7.806057 7.793946 20 Ag 9.136373 9.746884 7.506701 7.470604 9.809764 21 Ag 7.503477 8.647093 7.787535 5.330282 9.652676 11 12 13 14 15 11 H 0.000000 12 H 2.524461 0.000000 13 Ag 9.583826 10.634455 0.000000 14 Ag 7.257207 8.623436 3.003954 0.000000 15 Ag 7.282112 8.641075 2.999987 2.779416 0.000000 16 Ag 8.115052 8.658502 2.999749 4.018304 2.900938 17 Ag 8.094375 8.641539 3.003973 2.904864 4.019160 18 Ag 9.815760 10.818080 2.783404 4.862142 2.860409 19 Ag 9.690158 9.692009 4.228459 5.496765 5.493921 20 Ag 9.780966 10.791780 2.782916 2.860658 4.857274 21 Ag 7.718151 9.630963 4.240850 2.806518 2.806083 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778778 0.000000 18 Ag 2.860595 4.862063 0.000000 19 Ag 2.806343 2.807075 4.994660 0.000000 20 Ag 4.856911 2.860957 5.553011 4.995121 0.000000 21 Ag 5.495230 5.498479 5.004857 7.692557 5.004072 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107195 -0.049138 -0.015157 2 7 0 -4.486648 -0.079042 -0.013981 3 6 0 -5.164053 -1.258218 -0.023118 4 6 0 -5.193388 1.082749 -0.002197 5 6 0 -6.568024 -1.317755 -0.020837 6 6 0 -6.598466 1.106940 0.000844 7 6 0 -7.298603 -0.114397 -0.008641 8 1 0 -4.561423 -2.161364 -0.032325 9 1 0 -4.613679 2.000782 0.004848 10 1 0 -7.067683 -2.281393 -0.028425 11 1 0 -7.122170 2.057704 0.010412 12 1 0 -8.385089 -0.128080 -0.006563 13 47 0 2.247941 0.045062 0.011276 14 47 0 -0.022693 1.450329 1.387208 15 47 0 -0.002537 1.447101 -1.392132 16 47 0 0.058928 -1.453184 -1.389429 17 47 0 0.039286 -1.453873 1.389279 18 47 0 2.073627 0.039209 -2.766658 19 47 0 0.569578 -3.836031 0.002274 20 47 0 2.037654 0.042828 2.786235 21 47 0 0.383959 3.854285 -0.002819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763019 0.0696635 0.0565921 Leave Link 202 at Thu Jul 17 19:05:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.7159398905 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 Thu Jul 17 19:06:02 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= 42538 LenC2= 6826 LenP2D= 27725. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 19:06:28 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 19:06:39 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 19:06:50 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575939469 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575939469 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 2.14D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=4.97D-04 OVMax= 5.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -1706.30576531497 Delta-E= -0.000005920276 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576531497 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=1.13D-04 DE=-5.92D-06 OVMax= 2.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.08D+00 E= -1706.30576529615 Delta-E= 0.000000018817 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30576531497 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.671D+00 0.376D+00 Coeff: -0.472D-01 0.671D+00 0.376D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=9.91D-05 DE= 1.88D-08 OVMax= 2.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.09D+00 3.97D-01 E= -1706.30576542041 Delta-E= -0.000000124260 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576542041 IErMin= 4 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.189D+00 0.204D+00 0.623D+00 Coeff: -0.158D-01 0.189D+00 0.204D+00 0.623D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=2.17D-05 DE=-1.24D-07 OVMax= 4.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.53D-07 CP: 1.00D+00 1.09D+00 4.69D-01 6.95D-01 E= -1706.30576542662 Delta-E= -0.000000006208 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576542662 IErMin= 5 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.244D-01 0.798D-01 0.417D+00 0.482D+00 Coeff: -0.342D-02 0.244D-01 0.798D-01 0.417D+00 0.482D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.25D-05 DE=-6.21D-09 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.09D+00 4.71D-01 7.20D-01 7.48D-01 E= -1706.30576542746 Delta-E= -0.000000000843 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576542746 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-04-0.937D-02 0.191D-01 0.158D+00 0.267D+00 0.565D+00 Coeff: -0.394D-04-0.937D-02 0.191D-01 0.158D+00 0.267D+00 0.565D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=3.14D-06 DE=-8.43D-10 OVMax= 4.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.09D+00 4.69D-01 7.51D-01 7.25D-01 CP: 8.00D-01 E= -1706.30576543157 Delta-E= -0.000000004112 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576543157 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.827D-02 0.758D-03 0.346D-01 0.883D-01 0.307D+00 Coeff-Com: 0.577D+00 Coeff: 0.390D-03-0.827D-02 0.758D-03 0.346D-01 0.883D-01 0.307D+00 Coeff: 0.577D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.05D-06 DE=-4.11D-09 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.09D+00 4.72D-01 7.51D-01 7.39D-01 CP: 7.87D-01 7.36D-01 E= -1706.30576542919 Delta-E= 0.000000002382 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576543157 IErMin= 8 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.379D-02-0.145D-02 0.445D-02 0.260D-01 0.122D+00 Coeff-Com: 0.314D+00 0.538D+00 Coeff: 0.219D-03-0.379D-02-0.145D-02 0.445D-02 0.260D-01 0.122D+00 Coeff: 0.314D+00 0.538D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=3.03D-07 DE= 2.38D-09 OVMax= 8.26D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.09D+00 4.72D-01 7.52D-01 7.41D-01 CP: 8.07D-01 7.81D-01 7.53D-01 E= -1706.30576542790 Delta-E= 0.000000001295 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576543157 IErMin= 9 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-04-0.981D-03-0.102D-02-0.292D-02 0.160D-02 0.244D-01 Coeff-Com: 0.956D-01 0.306D+00 0.577D+00 Coeff: 0.719D-04-0.981D-03-0.102D-02-0.292D-02 0.160D-02 0.244D-01 Coeff: 0.956D-01 0.306D+00 0.577D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=1.63D-07 DE= 1.30D-09 OVMax= 4.57D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.94D-09 CP: 1.00D+00 1.09D+00 4.72D-01 7.51D-01 7.45D-01 CP: 8.11D-01 7.82D-01 8.43D-01 8.03D-01 E= -1706.30576543103 Delta-E= -0.000000003137 Rises=F Damp=F DIIS: error= 8.38D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576543157 IErMin=10 ErrMin= 8.38D-09 ErrMax= 8.38D-09 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-05 0.330D-04-0.356D-03-0.233D-02-0.303D-02-0.400D-02 Coeff-Com: 0.776D-02 0.828D-01 0.308D+00 0.611D+00 Coeff: 0.716D-05 0.330D-04-0.356D-03-0.233D-02-0.303D-02-0.400D-02 Coeff: 0.776D-02 0.828D-01 0.308D+00 0.611D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=3.62D-08 DE=-3.14D-09 OVMax= 2.21D-07 SCF Done: E(RB+HF-LYP) = -1706.30576543 A.U. after 10 cycles Convg = 0.1772D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864796341396D+02 PE=-1.014502246978D+04 EE= 4.434521130319D+03 Leave Link 502 at Thu Jul 17 19:13:21 2008, MaxMem= 1009254400 cpu: 1517.0 (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= 42538 LenC2= 6826 LenP2D= 27725. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 19:13:56 2008, MaxMem= 1009254400 cpu: 93.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 19:14:06 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 19:16:43 2008, MaxMem= 1009254400 cpu: 580.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.02124656D+00-4.63974447D-02-3.31844972D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000016858 -0.000000645 0.000074714 2 7 -0.000014935 -0.000014951 0.000017057 3 6 0.000007338 0.000000085 -0.000017829 4 6 -0.000007505 -0.000005007 -0.000018098 5 6 -0.000000017 0.000000067 0.000012230 6 6 -0.000002782 0.000000048 0.000011984 7 6 -0.000001904 0.000000274 -0.000010097 8 1 -0.000000714 -0.000000152 0.000002841 9 1 -0.000000555 -0.000000365 0.000001341 10 1 -0.000002349 0.000000122 0.000000428 11 1 -0.000001018 -0.000000405 -0.000001335 12 1 -0.000002169 -0.000000470 0.000001582 13 47 0.000019180 0.000046569 -0.000053652 14 47 0.000057887 0.000057397 -0.000070845 15 47 -0.000041254 -0.000101735 0.000055458 16 47 0.000046713 -0.000100524 0.000060687 17 47 -0.000064536 0.000043772 -0.000062387 18 47 -0.000001344 -0.000014478 0.000000255 19 47 0.000070712 0.000029432 -0.000027186 20 47 0.000004735 0.000039430 0.000034169 21 47 -0.000082341 0.000021535 -0.000011317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101735 RMS 0.000036275 Leave Link 716 at Thu Jul 17 19:16:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051862 RMS 0.000012727 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Trust test= 1.14D+00 RLast= 1.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00180 0.00292 0.00388 0.00837 Eigenvalues --- 0.01012 0.01543 0.01731 0.01900 0.01999 Eigenvalues --- 0.02000 0.02003 0.02007 0.02065 0.02136 Eigenvalues --- 0.02160 0.02515 0.02590 0.02705 0.03010 Eigenvalues --- 0.03175 0.03238 0.03892 0.05630 0.05920 Eigenvalues --- 0.05990 0.06269 0.06686 0.06835 0.07090 Eigenvalues --- 0.07713 0.08374 0.08690 0.09322 0.09623 Eigenvalues --- 0.10419 0.12742 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16310 0.22000 0.22063 0.23475 Eigenvalues --- 0.25001 0.35038 0.35067 0.35201 0.35231 Eigenvalues --- 0.36298 0.40793 0.42094 0.44570 0.45584 Eigenvalues --- 0.53631 0.578211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.38596011D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00231012 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49687 0.00000 0.00000 -0.00012 -0.00012 4.49675 R2 5.52892 0.00004 0.00000 -0.00001 -0.00001 5.52891 R3 5.53028 0.00001 0.00000 -0.00076 -0.00076 5.52951 R4 5.52630 0.00001 0.00000 -0.00089 -0.00089 5.52541 R5 5.52663 0.00004 0.00000 -0.00007 -0.00007 5.52657 R6 2.56990 0.00000 0.00000 -0.00007 -0.00007 2.56983 R7 2.56987 0.00000 0.00000 -0.00007 -0.00007 2.56980 R8 2.65551 0.00001 0.00000 0.00003 0.00003 2.65554 R9 2.05183 0.00000 0.00000 0.00001 0.00001 2.05184 R10 2.65561 0.00001 0.00000 0.00004 0.00004 2.65565 R11 2.05181 0.00000 0.00000 0.00001 0.00001 2.05182 R12 2.66040 0.00000 0.00000 -0.00002 -0.00002 2.66038 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 0.00000 0.00000 -0.00002 -0.00002 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R17 5.67665 -0.00002 0.00000 -0.00083 -0.00083 5.67583 R18 5.66915 0.00005 0.00000 0.00267 0.00267 5.67182 R19 5.66870 0.00005 0.00000 0.00250 0.00250 5.67120 R20 5.67669 -0.00003 0.00000 -0.00075 -0.00075 5.67593 R21 5.25987 0.00002 0.00000 0.00058 0.00058 5.26045 R22 7.99063 0.00001 0.00000 0.00216 0.00215 7.99278 R23 5.25895 0.00004 0.00000 0.00011 0.00011 5.25906 R24 8.01404 0.00002 0.00000 0.00349 0.00349 8.01753 R25 5.25233 0.00003 0.00000 0.00022 0.00022 5.25256 R26 5.48940 -0.00002 0.00000 -0.00122 -0.00122 5.48817 R27 5.40586 -0.00001 0.00000 -0.00140 -0.00140 5.40446 R28 5.30355 0.00003 0.00000 0.00033 0.00033 5.30388 R29 5.48198 0.00004 0.00000 0.00092 0.00091 5.48289 R30 5.40539 0.00000 0.00000 -0.00139 -0.00139 5.40400 R31 5.30273 0.00005 0.00000 0.00065 0.00065 5.30338 R32 5.25113 0.00003 0.00000 0.00015 0.00015 5.25128 R33 5.40574 0.00000 0.00000 -0.00121 -0.00121 5.40453 R34 5.30322 0.00005 0.00000 0.00061 0.00061 5.30383 R35 5.30460 0.00002 0.00000 0.00040 0.00040 5.30500 R36 5.40642 -0.00002 0.00000 -0.00140 -0.00140 5.40503 A1 2.37259 0.00001 0.00000 0.00165 0.00165 2.37424 A2 2.38295 -0.00001 0.00000 -0.00241 -0.00241 2.38055 A3 2.39624 -0.00001 0.00000 -0.00179 -0.00179 2.39445 A4 2.38564 0.00001 0.00000 0.00227 0.00227 2.38790 A5 1.51435 0.00000 0.00000 0.00013 0.00013 1.51448 A6 1.51446 0.00000 0.00000 0.00017 0.00017 1.51463 A7 2.10478 -0.00001 0.00000 -0.00005 -0.00005 2.10473 A8 2.10473 0.00000 0.00000 -0.00003 -0.00003 2.10470 A9 2.07367 0.00001 0.00000 0.00009 0.00009 2.07376 A10 2.13459 -0.00001 0.00000 -0.00004 -0.00004 2.13455 A11 2.03178 0.00000 0.00000 0.00004 0.00004 2.03182 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13452 -0.00001 0.00000 -0.00004 -0.00004 2.13448 A14 2.03187 0.00000 0.00000 0.00004 0.00004 2.03192 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11678 A16 2.07405 0.00000 0.00000 -0.00002 -0.00002 2.07402 A17 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A18 2.11764 0.00000 0.00000 0.00003 0.00003 2.11767 A19 2.07407 0.00000 0.00000 -0.00002 -0.00002 2.07405 A20 2.09149 0.00000 0.00000 0.00000 0.00000 2.09148 A21 2.11763 0.00000 0.00000 0.00003 0.00003 2.11765 A22 2.07547 0.00001 0.00000 0.00003 0.00003 2.07550 A23 2.10383 0.00000 0.00000 -0.00002 -0.00002 2.10382 A24 2.10388 0.00000 0.00000 -0.00002 -0.00002 2.10387 A25 1.46654 0.00000 0.00000 -0.00029 -0.00029 1.46625 A26 1.99411 0.00000 0.00000 -0.00079 -0.00079 1.99332 A27 1.70149 0.00000 0.00000 -0.00035 -0.00035 1.70115 A28 1.46685 0.00000 0.00000 -0.00027 -0.00027 1.46658 A29 1.70137 0.00001 0.00000 -0.00048 -0.00048 1.70090 A30 1.99342 0.00000 0.00000 -0.00034 -0.00035 1.99308 A31 1.99332 0.00000 0.00000 -0.00036 -0.00036 1.99296 A32 1.69747 0.00000 0.00000 -0.00068 -0.00068 1.69678 A33 1.99405 0.00000 0.00000 -0.00074 -0.00074 1.99331 A34 1.69770 0.00000 0.00000 -0.00056 -0.00056 1.69713 A35 1.54188 0.00000 0.00000 -0.00034 -0.00034 1.54154 A36 3.00326 -0.00001 0.00000 -0.00116 -0.00116 3.00210 A37 1.54184 0.00000 0.00000 -0.00042 -0.00042 1.54142 A38 1.54219 0.00000 0.00000 -0.00015 -0.00015 1.54204 A39 2.27834 0.00001 0.00000 -0.00089 -0.00089 2.27744 A40 1.54162 0.00000 0.00000 -0.00017 -0.00017 1.54144 A41 1.65012 0.00000 0.00000 0.00032 0.00032 1.65044 A42 2.08908 0.00001 0.00000 0.00008 0.00008 2.08916 A43 1.88055 0.00000 0.00000 -0.00060 -0.00060 1.87995 A44 1.57019 0.00001 0.00000 0.00023 0.00023 1.57042 A45 2.07516 0.00002 0.00000 0.00087 0.00087 2.07603 A46 2.59371 0.00001 0.00000 0.00060 0.00060 2.59430 A47 2.16435 0.00000 0.00000 0.00125 0.00125 2.16560 A48 1.65133 -0.00001 0.00000 -0.00022 -0.00022 1.65111 A49 2.09030 -0.00001 0.00000 -0.00041 -0.00041 2.08989 A50 1.88041 0.00000 0.00000 -0.00049 -0.00049 1.87992 A51 1.57118 -0.00001 0.00000 -0.00024 -0.00024 1.57094 A52 2.07871 -0.00002 0.00000 -0.00058 -0.00058 2.07813 A53 2.59495 -0.00001 0.00000 0.00005 0.00004 2.59499 A54 2.16539 -0.00001 0.00000 0.00079 0.00079 2.16619 A55 1.65218 -0.00001 0.00000 -0.00016 -0.00016 1.65201 A56 2.09145 -0.00001 0.00000 -0.00042 -0.00042 2.09103 A57 1.88536 0.00000 0.00000 -0.00019 -0.00019 1.88517 A58 1.57183 -0.00001 0.00000 -0.00017 -0.00017 1.57166 A59 2.59292 -0.00001 0.00000 0.00001 0.00000 2.59293 A60 2.07893 -0.00002 0.00000 -0.00053 -0.00053 2.07839 A61 2.15745 -0.00001 0.00000 0.00044 0.00044 2.15789 A62 1.65055 0.00000 0.00000 0.00032 0.00032 1.65087 A63 1.88492 0.00000 0.00000 -0.00035 -0.00035 1.88457 A64 2.08963 0.00001 0.00000 0.00010 0.00010 2.08973 A65 1.56999 0.00001 0.00000 0.00018 0.00018 1.57017 A66 2.59080 0.00001 0.00000 0.00039 0.00039 2.59119 A67 2.07511 0.00002 0.00000 0.00083 0.00083 2.07593 A68 2.15708 0.00000 0.00000 0.00082 0.00082 2.15790 D1 -2.38853 0.00000 0.00000 -0.00231 -0.00232 -2.39086 D2 0.75138 0.00000 0.00000 -0.00045 -0.00045 0.75093 D3 2.38103 0.00000 0.00000 -0.00183 -0.00182 2.37921 D4 -0.76224 0.00000 0.00000 0.00004 0.00004 -0.76219 D5 0.75664 0.00001 0.00000 0.00224 0.00223 0.75888 D6 -2.38663 0.00001 0.00000 0.00411 0.00410 -2.38253 D7 -0.78429 0.00000 0.00000 0.00147 0.00148 -0.78282 D8 2.35562 0.00000 0.00000 0.00334 0.00334 2.35897 D9 -3.13941 0.00001 0.00000 0.00302 0.00302 -3.13639 D10 2.20463 -0.00001 0.00000 0.00256 0.00256 2.20719 D11 -1.47529 0.00001 0.00000 0.00415 0.00415 -1.47114 D12 -0.00026 0.00000 0.00000 -0.00008 -0.00008 -0.00034 D13 -0.93940 -0.00001 0.00000 -0.00054 -0.00054 -0.93994 D14 1.66386 0.00001 0.00000 0.00105 0.00105 1.66491 D15 3.12559 0.00000 0.00000 0.00224 0.00223 3.12783 D16 -2.21683 0.00000 0.00000 0.00218 0.00218 -2.21466 D17 1.45934 0.00002 0.00000 0.00208 0.00207 1.46141 D18 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00024 D19 0.94106 0.00000 0.00000 -0.00012 -0.00012 0.94094 D20 -1.66595 0.00002 0.00000 -0.00023 -0.00023 -1.66618 D21 3.13935 -0.00001 0.00000 -0.00309 -0.00308 3.13627 D22 2.19839 0.00000 0.00000 -0.00307 -0.00307 2.19532 D23 -1.48335 -0.00002 0.00000 -0.00320 -0.00320 -1.48655 D24 0.00026 0.00000 0.00000 0.00008 0.00008 0.00034 D25 -0.94071 0.00000 0.00000 0.00010 0.00010 -0.94061 D26 1.66074 -0.00002 0.00000 -0.00003 -0.00003 1.66071 D27 -3.12555 0.00000 0.00000 -0.00217 -0.00217 -3.12772 D28 1.49970 -0.00001 0.00000 -0.00292 -0.00292 1.49678 D29 -2.18636 0.00001 0.00000 -0.00172 -0.00173 -2.18809 D30 -0.00030 0.00000 0.00000 0.00007 0.00007 -0.00024 D31 -1.65824 -0.00001 0.00000 -0.00069 -0.00069 -1.65893 D32 0.93888 0.00001 0.00000 0.00051 0.00051 0.93939 D33 3.13997 0.00000 0.00000 0.00186 0.00186 -3.14135 D34 -0.00158 0.00000 0.00000 0.00187 0.00187 0.00029 D35 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D36 -3.14153 0.00000 0.00000 0.00004 0.00004 -3.14149 D37 -3.13996 0.00000 0.00000 -0.00187 -0.00187 3.14136 D38 0.00161 0.00000 0.00000 -0.00187 -0.00187 -0.00026 D39 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D40 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14152 D41 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D42 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D43 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D44 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D45 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D46 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D47 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D48 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D49 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D50 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D51 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D54 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D55 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D56 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D57 0.00025 0.00000 0.00000 0.00008 0.00008 0.00033 D58 0.91166 -0.00001 0.00000 -0.00044 -0.00044 0.91122 D59 -0.68638 -0.00001 0.00000 0.00021 0.00021 -0.68617 D60 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00023 D61 0.68682 0.00000 0.00000 -0.00009 -0.00009 0.68673 D62 -0.91140 0.00000 0.00000 0.00034 0.00034 -0.91107 D63 -0.00025 0.00000 0.00000 -0.00008 -0.00008 -0.00033 D64 0.91057 0.00000 0.00000 -0.00034 -0.00035 0.91022 D65 -0.68524 0.00000 0.00000 0.00020 0.00020 -0.68504 D66 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00023 D67 -0.91119 0.00001 0.00000 0.00054 0.00054 -0.91065 D68 0.68507 0.00001 0.00000 -0.00028 -0.00028 0.68479 D69 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D70 -0.95185 0.00000 0.00000 0.00017 0.00017 -0.95168 D71 0.95202 0.00000 0.00000 -0.00024 -0.00024 0.95179 D72 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D73 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D74 0.32514 0.00002 0.00000 -0.00057 -0.00057 0.32457 D75 -0.31148 -0.00001 0.00000 0.00140 0.00140 -0.31008 D76 0.01381 0.00000 0.00000 0.00081 0.00081 0.01462 D77 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D78 -0.32696 -0.00001 0.00000 0.00088 0.00088 -0.32608 D79 0.31163 0.00000 0.00000 -0.00163 -0.00163 0.31000 D80 -0.01518 0.00000 0.00000 -0.00077 -0.00077 -0.01595 D81 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D82 -0.95140 0.00000 0.00000 0.00021 0.00021 -0.95119 D83 0.95236 0.00000 0.00000 -0.00025 -0.00025 0.95211 D84 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012188 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-4.690804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 19:17:05 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.016375 0.007599 -0.258195 2 7 0 0.005390 -0.006143 2.121315 3 6 0 1.172793 -0.007224 2.818799 4 6 0 -1.168412 -0.013276 2.807910 5 6 0 1.208211 -0.015518 4.223581 6 6 0 -1.216748 -0.021779 4.212363 7 6 0 -0.007571 -0.022937 4.933342 8 1 0 2.086194 -0.001263 2.231776 9 1 0 -2.076386 -0.012049 2.212522 10 1 0 2.163164 -0.016098 4.739703 11 1 0 -2.176411 -0.027268 4.719641 12 1 0 -0.012555 -0.029437 6.019893 13 47 0 -0.004995 0.050018 -4.614487 14 47 0 -1.462528 1.401648 -2.362862 15 47 0 -1.429759 -1.377542 -2.391758 16 47 0 1.471436 -1.343617 -2.404428 17 47 0 1.441469 1.434932 -2.375913 18 47 0 0.027605 -2.728527 -4.448131 19 47 0 3.847708 0.075741 -2.869342 20 47 0 -0.036027 2.823984 -4.392935 21 47 0 -3.845266 -0.011981 -2.812001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379576 0.000000 3 C 3.287159 1.359895 0.000000 4 C 3.287120 1.359880 2.341239 0.000000 5 C 4.637599 2.422062 1.405253 2.766309 0.000000 6 C 4.637601 2.422054 2.766250 1.405310 2.424993 7 C 5.191682 2.812106 2.421734 2.421798 1.407814 8 H 3.237929 2.083739 1.085786 3.305228 2.176774 9 H 3.237975 2.083782 3.305263 1.085774 3.851357 10 H 5.439509 3.392940 2.161200 3.851134 1.085504 11 H 5.439520 3.392934 3.851074 2.161243 3.420801 12 H 6.278264 3.898689 3.413583 3.413664 2.171912 13 Ag 4.356550 6.736044 7.526234 7.513289 8.921188 14 Ag 2.925773 4.923871 5.981592 5.368929 7.247236 15 Ag 2.926091 4.930337 5.983390 5.382013 7.250980 16 Ag 2.923919 4.941708 5.399744 5.992251 6.764882 17 Ag 2.924534 4.935998 5.397872 5.981705 6.761030 18 Ag 5.004205 7.111223 7.843801 7.839207 9.162578 19 Ag 4.637007 6.298950 6.286254 7.576316 7.568674 20 Ag 5.003083 7.102590 7.841307 7.822053 9.157251 21 Ag 4.629749 6.258210 7.542337 6.224865 8.662393 6 7 8 9 10 6 C 0.000000 7 C 1.407807 0.000000 8 H 3.851307 3.418008 0.000000 9 H 2.176795 3.418037 4.162638 0.000000 10 H 3.420807 2.179365 2.509152 4.935631 0.000000 11 H 1.085502 2.179347 4.935580 2.509160 4.339636 12 H 2.171936 1.086582 4.330747 4.330794 2.524444 13 Ag 8.909925 9.548107 7.158702 7.134602 9.602404 14 Ag 6.732023 7.575020 5.972628 4.827991 8.099511 15 Ag 6.745212 7.583842 5.969350 4.845832 8.100640 16 Ag 7.263299 7.600955 4.865617 5.972967 7.299274 17 Ag 7.252137 7.592779 4.869201 5.960100 7.297830 18 Ag 9.158551 9.763887 7.503127 7.494686 9.814998 19 Ag 8.706823 8.703722 5.397246 7.805635 7.793824 20 Ag 9.140220 9.751164 7.508172 7.472497 9.813643 21 Ag 7.500060 8.643978 7.786014 5.326797 9.650362 11 12 13 14 15 11 H 0.000000 12 H 2.524467 0.000000 13 Ag 9.583682 10.634679 0.000000 14 Ag 7.260391 8.626761 3.003517 0.000000 15 Ag 7.276862 8.636071 3.001400 2.779533 0.000000 16 Ag 8.111222 8.654391 3.001071 4.018253 2.901421 17 Ag 8.097775 8.645699 3.003575 2.904217 4.019230 18 Ag 9.808288 10.810468 2.783712 4.860781 2.859675 19 Ag 9.689854 9.691810 4.229600 5.496649 5.494704 20 Ag 9.785189 10.796738 2.782973 2.859919 4.857985 21 Ag 7.714333 9.627686 4.242696 2.806691 2.806427 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778857 0.000000 18 Ag 2.859956 4.860812 0.000000 19 Ag 2.806669 2.807286 4.994965 0.000000 20 Ag 4.857521 2.860217 5.553151 4.995756 0.000000 21 Ag 5.496061 5.498481 5.005564 7.693687 5.005232 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.106477 -0.051660 -0.008346 2 7 0 -4.485843 -0.083234 -0.006713 3 6 0 -5.162338 -1.262888 -0.015893 4 6 0 -5.193343 1.078067 0.003194 5 6 0 -6.566286 -1.323420 -0.015562 6 6 0 -6.598461 1.101278 0.004216 7 6 0 -7.297701 -0.120562 -0.005340 8 1 0 -4.559054 -2.165618 -0.023531 9 1 0 -4.614286 1.996516 0.010380 10 1 0 -7.065247 -2.287421 -0.023115 11 1 0 -7.122839 2.051688 0.012312 12 1 0 -8.384187 -0.135009 -0.004821 13 47 0 2.248921 0.047433 0.006374 14 47 0 -0.019426 1.449844 1.388026 15 47 0 -0.008299 1.447202 -1.391484 16 47 0 0.056456 -1.453496 -1.388881 17 47 0 0.045755 -1.453641 1.389955 18 47 0 2.064833 0.041448 -2.771238 19 47 0 0.573136 -3.836023 0.001799 20 47 0 2.045170 0.044938 2.781877 21 47 0 0.377703 3.855180 -0.002717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762908 0.0696744 0.0565954 Leave Link 202 at Thu Jul 17 19:17:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.7544394276 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 Thu Jul 17 19:17:26 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 19:17:52 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 19:18:03 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 19:18:15 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575527813 DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575527813 IErMin= 1 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 3.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=7.14D-04 OVMax= 6.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 E= -1706.30576563916 Delta-E= -0.000010361034 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576563916 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.106D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=1.34D-04 DE=-1.04D-05 OVMax= 3.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 1.08D+00 E= -1706.30576569327 Delta-E= -0.000000054111 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576569327 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.625D+00 0.417D+00 Coeff: -0.424D-01 0.625D+00 0.417D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=8.86D-05 DE=-5.41D-08 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.09D+00 4.96D-01 E= -1706.30576579899 Delta-E= -0.000000105721 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576579899 IErMin= 4 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.155D+00 0.248D+00 0.610D+00 Coeff: -0.129D-01 0.155D+00 0.248D+00 0.610D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=2.98D-05 DE=-1.06D-07 OVMax= 6.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.65D-07 CP: 1.00D+00 1.09D+00 5.68D-01 6.09D-01 E= -1706.30576580879 Delta-E= -0.000000009795 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576580879 IErMin= 5 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.237D-01 0.112D+00 0.398D+00 0.469D+00 Coeff: -0.325D-02 0.237D-01 0.112D+00 0.398D+00 0.469D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=1.40D-05 DE=-9.80D-09 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.10D+00 5.60D-01 6.64D-01 7.59D-01 E= -1706.30576581064 Delta-E= -0.000000001846 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576581064 IErMin= 6 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-04-0.959D-02 0.260D-01 0.134D+00 0.270D+00 0.579D+00 Coeff: 0.405D-04-0.959D-02 0.260D-01 0.134D+00 0.270D+00 0.579D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=4.74D-06 DE=-1.85D-09 OVMax= 6.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 1.10D+00 5.66D-01 6.86D-01 7.37D-01 CP: 7.55D-01 E= -1706.30576581270 Delta-E= -0.000000002061 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576581270 IErMin= 7 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.844D-02 0.329D-02 0.367D-01 0.113D+00 0.350D+00 Coeff-Com: 0.505D+00 Coeff: 0.372D-03-0.844D-02 0.329D-02 0.367D-01 0.113D+00 0.350D+00 Coeff: 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.40D-06 DE=-2.06D-09 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.10D+00 5.69D-01 6.85D-01 7.51D-01 CP: 7.39D-01 6.92D-01 E= -1706.30576581172 Delta-E= 0.000000000974 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576581270 IErMin= 8 ErrMin= 6.52D-08 ErrMax= 6.52D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.320D-02-0.133D-02 0.407D-02 0.287D-01 0.116D+00 Coeff-Com: 0.242D+00 0.613D+00 Coeff: 0.176D-03-0.320D-02-0.133D-02 0.407D-02 0.287D-01 0.116D+00 Coeff: 0.242D+00 0.613D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.29D-07 DE= 9.74D-10 OVMax= 9.16D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 1.10D+00 5.68D-01 6.85D-01 7.56D-01 CP: 7.60D-01 6.97D-01 7.10D-01 E= -1706.30576581044 Delta-E= 0.000000001283 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576581270 IErMin= 9 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-04-0.920D-03-0.136D-02-0.252D-02 0.360D-02 0.287D-01 Coeff-Com: 0.830D-01 0.368D+00 0.521D+00 Coeff: 0.643D-04-0.920D-03-0.136D-02-0.252D-02 0.360D-02 0.287D-01 Coeff: 0.830D-01 0.368D+00 0.521D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.80D-07 DE= 1.28D-09 OVMax= 4.59D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 1.10D+00 5.68D-01 6.85D-01 7.59D-01 CP: 7.61D-01 7.03D-01 8.05D-01 6.72D-01 E= -1706.30576581214 Delta-E= -0.000000001702 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576581270 IErMin=10 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.363D-04-0.608D-03-0.220D-02-0.232D-02-0.489D-03 Coeff-Com: 0.130D-01 0.119D+00 0.282D+00 0.592D+00 Coeff: 0.106D-04-0.363D-04-0.608D-03-0.220D-02-0.232D-02-0.489D-03 Coeff: 0.130D-01 0.119D+00 0.282D+00 0.592D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.68D-09 MaxDP=4.00D-08 DE=-1.70D-09 OVMax= 1.04D-07 SCF Done: E(RB+HF-LYP) = -1706.30576581 A.U. after 10 cycles Convg = 0.1683D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864797182679D+02 PE=-1.014509837136D+04 EE= 4.434558447850D+03 Leave Link 502 at Thu Jul 17 19:24:46 2008, MaxMem= 1009254400 cpu: 1518.9 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 19:25:20 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 19:25:30 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 19:28:08 2008, MaxMem= 1009254400 cpu: 585.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02019427D+00-4.89162548D-02-1.63408796D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000018756 0.000013611 0.000094491 2 7 -0.000016157 -0.000018992 -0.000027656 3 6 0.000029280 0.000003536 0.000018115 4 6 -0.000029078 -0.000001872 0.000017552 5 6 0.000006054 0.000002414 -0.000008566 6 6 -0.000008983 0.000002450 -0.000008933 7 6 -0.000002017 -0.000000486 0.000011031 8 1 -0.000004850 -0.000003113 0.000003375 9 1 0.000003413 -0.000003096 0.000001770 10 1 -0.000004658 -0.000000022 0.000001536 11 1 0.000001115 -0.000000389 -0.000000295 12 1 -0.000002309 -0.000000192 -0.000002966 13 47 0.000020587 0.000001021 -0.000032121 14 47 0.000013116 0.000037661 -0.000034476 15 47 -0.000055284 -0.000064546 0.000038746 16 47 0.000056380 -0.000067094 0.000042937 17 47 -0.000018525 0.000022779 -0.000025743 18 47 0.000000796 -0.000027227 -0.000038708 19 47 0.000043231 0.000023824 -0.000027045 20 47 0.000003755 0.000064524 -0.000012201 21 47 -0.000054623 0.000015209 -0.000010843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094491 RMS 0.000028396 Leave Link 716 at Thu Jul 17 19:28:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041215 RMS 0.000010631 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Trust test= 8.12D-01 RLast= 1.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00185 0.00312 0.00379 0.00792 Eigenvalues --- 0.01032 0.01414 0.01661 0.01852 0.01999 Eigenvalues --- 0.02000 0.02003 0.02007 0.02065 0.02136 Eigenvalues --- 0.02160 0.02421 0.02594 0.02703 0.02996 Eigenvalues --- 0.03174 0.03233 0.03488 0.05632 0.05884 Eigenvalues --- 0.05940 0.06230 0.06675 0.06840 0.07092 Eigenvalues --- 0.07578 0.07756 0.08691 0.09287 0.09329 Eigenvalues --- 0.10419 0.12746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16324 0.22000 0.22071 0.23610 Eigenvalues --- 0.25000 0.35038 0.35068 0.35201 0.35231 Eigenvalues --- 0.36303 0.40793 0.42109 0.44570 0.45641 Eigenvalues --- 0.53631 0.582871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.69181847D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00170845 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49675 0.00001 0.00000 -0.00012 -0.00012 4.49662 R2 5.52891 0.00004 0.00000 0.00098 0.00098 5.52989 R3 5.52951 0.00002 0.00000 -0.00008 -0.00007 5.52944 R4 5.52541 0.00003 0.00000 -0.00020 -0.00020 5.52521 R5 5.52657 0.00004 0.00000 0.00095 0.00095 5.52751 R6 2.56983 0.00003 0.00000 -0.00003 -0.00003 2.56980 R7 2.56980 0.00003 0.00000 -0.00003 -0.00003 2.56977 R8 2.65554 0.00000 0.00000 0.00002 0.00002 2.65556 R9 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R10 2.65565 0.00000 0.00000 0.00002 0.00002 2.65567 R11 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R12 2.66038 0.00001 0.00000 -0.00001 -0.00001 2.66038 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00001 0.00000 -0.00001 -0.00001 2.66036 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R17 5.67583 -0.00001 0.00000 -0.00032 -0.00032 5.67550 R18 5.67182 0.00003 0.00000 0.00193 0.00193 5.67375 R19 5.67120 0.00003 0.00000 0.00179 0.00179 5.67299 R20 5.67593 -0.00001 0.00000 -0.00027 -0.00027 5.67567 R21 5.26045 0.00001 0.00000 0.00056 0.00056 5.26101 R22 7.99278 0.00000 0.00000 -0.00065 -0.00065 7.99213 R23 5.25906 0.00004 0.00000 0.00049 0.00049 5.25955 R24 8.01753 0.00002 0.00000 0.00050 0.00050 8.01803 R25 5.25256 0.00002 0.00000 0.00026 0.00026 5.25282 R26 5.48817 -0.00001 0.00000 -0.00139 -0.00140 5.48678 R27 5.40446 0.00001 0.00000 -0.00063 -0.00063 5.40384 R28 5.30388 0.00002 0.00000 0.00049 0.00049 5.30437 R29 5.48289 0.00004 0.00000 0.00081 0.00081 5.48370 R30 5.40400 0.00002 0.00000 -0.00059 -0.00059 5.40341 R31 5.30338 0.00003 0.00000 0.00074 0.00074 5.30412 R32 5.25128 0.00002 0.00000 0.00019 0.00019 5.25147 R33 5.40453 0.00002 0.00000 -0.00048 -0.00048 5.40405 R34 5.30383 0.00004 0.00000 0.00078 0.00078 5.30462 R35 5.30500 0.00001 0.00000 0.00048 0.00048 5.30548 R36 5.40503 0.00001 0.00000 -0.00060 -0.00060 5.40442 A1 2.37424 0.00001 0.00000 0.00143 0.00143 2.37567 A2 2.38055 -0.00001 0.00000 -0.00181 -0.00181 2.37874 A3 2.39445 0.00000 0.00000 -0.00127 -0.00127 2.39318 A4 2.38790 0.00001 0.00000 0.00197 0.00197 2.38987 A5 1.51448 0.00000 0.00000 -0.00017 -0.00017 1.51430 A6 1.51463 -0.00001 0.00000 -0.00014 -0.00014 1.51450 A7 2.10473 0.00000 0.00000 -0.00005 -0.00005 2.10468 A8 2.10470 0.00001 0.00000 0.00000 0.00000 2.10469 A9 2.07376 -0.00001 0.00000 0.00005 0.00005 2.07381 A10 2.13455 0.00000 0.00000 -0.00002 -0.00002 2.13453 A11 2.03182 0.00000 0.00000 0.00002 0.00002 2.03184 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13448 0.00000 0.00000 -0.00003 -0.00003 2.13446 A14 2.03192 0.00000 0.00000 0.00003 0.00003 2.03194 A15 2.11678 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07402 0.00000 0.00000 -0.00001 -0.00001 2.07401 A17 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A18 2.11767 0.00000 0.00000 0.00001 0.00001 2.11768 A19 2.07405 0.00000 0.00000 -0.00001 -0.00001 2.07404 A20 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A21 2.11765 0.00000 0.00000 0.00001 0.00001 2.11766 A22 2.07550 0.00000 0.00000 0.00002 0.00002 2.07553 A23 2.10382 0.00000 0.00000 -0.00001 -0.00001 2.10380 A24 2.10387 0.00000 0.00000 -0.00001 -0.00001 2.10385 A25 1.46625 0.00000 0.00000 -0.00027 -0.00027 1.46598 A26 1.99332 0.00000 0.00000 -0.00051 -0.00051 1.99281 A27 1.70115 0.00000 0.00000 0.00000 0.00000 1.70115 A28 1.46658 0.00000 0.00000 -0.00025 -0.00025 1.46633 A29 1.70090 0.00001 0.00000 0.00008 0.00008 1.70097 A30 1.99308 0.00000 0.00000 -0.00024 -0.00024 1.99284 A31 1.99296 0.00000 0.00000 -0.00025 -0.00025 1.99271 A32 1.69678 0.00001 0.00000 -0.00011 -0.00011 1.69667 A33 1.99331 0.00000 0.00000 -0.00047 -0.00047 1.99284 A34 1.69713 0.00000 0.00000 -0.00017 -0.00017 1.69696 A35 1.54154 0.00001 0.00000 -0.00012 -0.00012 1.54142 A36 3.00210 0.00000 0.00000 -0.00074 -0.00074 3.00137 A37 1.54142 0.00000 0.00000 -0.00018 -0.00018 1.54123 A38 1.54204 0.00000 0.00000 -0.00014 -0.00014 1.54190 A39 2.27744 0.00001 0.00000 0.00016 0.00016 2.27760 A40 1.54144 0.00000 0.00000 -0.00016 -0.00016 1.54129 A41 1.65044 0.00000 0.00000 0.00032 0.00032 1.65075 A42 2.08916 0.00001 0.00000 0.00032 0.00032 2.08949 A43 1.87995 0.00000 0.00000 -0.00003 -0.00003 1.87992 A44 1.57042 0.00000 0.00000 0.00023 0.00023 1.57065 A45 2.07603 0.00001 0.00000 0.00061 0.00061 2.07665 A46 2.59430 0.00000 0.00000 0.00026 0.00025 2.59456 A47 2.16560 0.00000 0.00000 0.00004 0.00004 2.16564 A48 1.65111 0.00000 0.00000 0.00008 0.00008 1.65118 A49 2.08989 0.00000 0.00000 -0.00025 -0.00025 2.08964 A50 1.87992 0.00000 0.00000 0.00018 0.00018 1.88010 A51 1.57094 0.00000 0.00000 -0.00024 -0.00024 1.57070 A52 2.07813 -0.00001 0.00000 -0.00038 -0.00038 2.07775 A53 2.59499 -0.00001 0.00000 -0.00028 -0.00028 2.59471 A54 2.16619 -0.00001 0.00000 -0.00009 -0.00009 2.16609 A55 1.65201 0.00000 0.00000 0.00013 0.00013 1.65214 A56 2.09103 0.00000 0.00000 -0.00024 -0.00024 2.09078 A57 1.88517 0.00000 0.00000 0.00041 0.00041 1.88558 A58 1.57166 0.00000 0.00000 -0.00018 -0.00018 1.57148 A59 2.59293 -0.00001 0.00000 -0.00034 -0.00035 2.59258 A60 2.07839 -0.00001 0.00000 -0.00034 -0.00034 2.07805 A61 2.15789 -0.00001 0.00000 -0.00041 -0.00041 2.15748 A62 1.65087 0.00000 0.00000 0.00031 0.00031 1.65118 A63 1.88457 0.00001 0.00000 0.00019 0.00019 1.88477 A64 2.08973 0.00001 0.00000 0.00032 0.00032 2.09005 A65 1.57017 0.00001 0.00000 0.00019 0.00019 1.57035 A66 2.59119 0.00001 0.00000 0.00009 0.00009 2.59128 A67 2.07593 0.00001 0.00000 0.00057 0.00057 2.07651 A68 2.15790 0.00000 0.00000 -0.00031 -0.00031 2.15759 D1 -2.39086 0.00000 0.00000 -0.00111 -0.00111 -2.39197 D2 0.75093 0.00000 0.00000 -0.00031 -0.00031 0.75061 D3 2.37921 0.00000 0.00000 -0.00070 -0.00070 2.37851 D4 -0.76219 0.00000 0.00000 0.00010 0.00010 -0.76209 D5 0.75888 0.00001 0.00000 0.00239 0.00239 0.76127 D6 -2.38253 0.00000 0.00000 0.00319 0.00319 -2.37934 D7 -0.78282 0.00000 0.00000 0.00170 0.00171 -0.78111 D8 2.35897 0.00000 0.00000 0.00250 0.00251 2.36147 D9 -3.13639 0.00001 0.00000 0.00253 0.00254 -3.13386 D10 2.20719 0.00000 0.00000 0.00220 0.00220 2.20940 D11 -1.47114 0.00001 0.00000 0.00274 0.00275 -1.46839 D12 -0.00034 0.00000 0.00000 0.00014 0.00014 -0.00020 D13 -0.93994 -0.00001 0.00000 -0.00019 -0.00019 -0.94013 D14 1.66491 0.00001 0.00000 0.00035 0.00035 1.66526 D15 3.12783 0.00000 0.00000 0.00183 0.00183 3.12965 D16 -2.21466 0.00000 0.00000 0.00192 0.00191 -2.21274 D17 1.46141 0.00001 0.00000 0.00220 0.00220 1.46361 D18 0.00024 0.00000 0.00000 0.00015 0.00015 0.00039 D19 0.94094 0.00000 0.00000 0.00024 0.00024 0.94118 D20 -1.66618 0.00001 0.00000 0.00053 0.00053 -1.66565 D21 3.13627 -0.00001 0.00000 -0.00257 -0.00256 3.13371 D22 2.19532 0.00000 0.00000 -0.00269 -0.00269 2.19263 D23 -1.48655 -0.00002 0.00000 -0.00319 -0.00319 -1.48974 D24 0.00034 0.00000 0.00000 -0.00014 -0.00014 0.00020 D25 -0.94061 0.00000 0.00000 -0.00026 -0.00026 -0.94088 D26 1.66071 -0.00002 0.00000 -0.00077 -0.00077 1.65994 D27 -3.12772 0.00000 0.00000 -0.00179 -0.00179 -3.12951 D28 1.49678 0.00000 0.00000 -0.00169 -0.00169 1.49508 D29 -2.18809 0.00001 0.00000 -0.00147 -0.00147 -2.18957 D30 -0.00024 0.00000 0.00000 -0.00015 -0.00015 -0.00039 D31 -1.65893 0.00000 0.00000 -0.00006 -0.00006 -1.65899 D32 0.93939 0.00001 0.00000 0.00016 0.00016 0.93955 D33 -3.14135 0.00000 0.00000 0.00078 0.00078 -3.14057 D34 0.00029 0.00000 0.00000 0.00078 0.00078 0.00106 D35 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D36 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D37 3.14136 0.00000 0.00000 -0.00078 -0.00078 3.14058 D38 -0.00026 0.00000 0.00000 -0.00078 -0.00078 -0.00104 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D41 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D44 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D45 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D46 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D47 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D48 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D49 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D50 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D51 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D52 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D53 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D54 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D55 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D56 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D57 0.00033 0.00000 0.00000 -0.00014 -0.00014 0.00019 D58 0.91122 0.00000 0.00000 -0.00050 -0.00050 0.91072 D59 -0.68617 -0.00001 0.00000 -0.00030 -0.00030 -0.68647 D60 -0.00023 0.00000 0.00000 -0.00015 -0.00015 -0.00038 D61 0.68673 0.00000 0.00000 -0.00009 -0.00009 0.68664 D62 -0.91107 0.00000 0.00000 0.00007 0.00007 -0.91100 D63 -0.00033 0.00000 0.00000 0.00014 0.00014 -0.00020 D64 0.91022 0.00000 0.00000 -0.00009 -0.00009 0.91014 D65 -0.68504 0.00000 0.00000 0.00017 0.00017 -0.68487 D66 0.00023 0.00000 0.00000 0.00015 0.00015 0.00038 D67 -0.91065 0.00000 0.00000 0.00057 0.00057 -0.91008 D68 0.68479 0.00001 0.00000 0.00022 0.00022 0.68501 D69 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D70 -0.95168 0.00000 0.00000 0.00016 0.00016 -0.95152 D71 0.95179 0.00000 0.00000 0.00001 0.00001 0.95179 D72 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00016 D73 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D74 0.32457 0.00002 0.00000 0.00105 0.00105 0.32562 D75 -0.31008 -0.00001 0.00000 -0.00036 -0.00036 -0.31044 D76 0.01462 0.00001 0.00000 0.00067 0.00067 0.01529 D77 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D78 -0.32608 -0.00001 0.00000 -0.00074 -0.00074 -0.32681 D79 0.31000 0.00000 0.00000 0.00012 0.00012 0.31011 D80 -0.01595 0.00000 0.00000 -0.00064 -0.00064 -0.01658 D81 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D82 -0.95119 0.00000 0.00000 -0.00001 -0.00001 -0.95120 D83 0.95211 0.00000 0.00000 -0.00020 -0.00020 0.95192 D84 0.00080 0.00000 0.00000 -0.00019 -0.00019 0.00061 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008943 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-2.845539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 19:28:30 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.016952 0.011369 -0.257915 2 7 0 0.005547 -0.004231 2.121518 3 6 0 1.172846 -0.005502 2.819147 4 6 0 -1.168362 -0.013194 2.807879 5 6 0 1.208052 -0.015807 4.223930 6 6 0 -1.216911 -0.023770 4.212322 7 6 0 -0.007841 -0.025121 4.933471 8 1 0 2.086332 0.001951 2.232273 9 1 0 -2.076244 -0.011750 2.212350 10 1 0 2.162924 -0.016460 4.740202 11 1 0 -2.176648 -0.030682 4.719442 12 1 0 -0.012988 -0.033209 6.020015 13 47 0 -0.005144 0.048167 -4.615137 14 47 0 -1.461573 1.403169 -2.365054 15 47 0 -1.430167 -1.376219 -2.389164 16 47 0 1.471462 -1.343025 -2.402373 17 47 0 1.441692 1.435673 -2.378599 18 47 0 0.026671 -2.730358 -4.443398 19 47 0 3.847840 0.075598 -2.871476 20 47 0 -0.035405 2.822664 -4.396880 21 47 0 -3.845347 -0.010001 -2.811763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379511 0.000000 3 C 3.287048 1.359880 0.000000 4 C 3.287044 1.359865 2.341247 0.000000 5 C 4.637498 2.422042 1.405262 2.766324 0.000000 6 C 4.637528 2.422033 2.766262 1.405322 2.425004 7 C 5.191573 2.812063 2.421729 2.421796 1.407810 8 H 3.237817 2.083740 1.085787 3.305236 2.176784 9 H 3.237933 2.083785 3.305272 1.085775 3.851372 10 H 5.439406 3.392924 2.161210 3.851149 1.085504 11 H 5.439461 3.392917 3.851087 2.161255 3.420811 12 H 6.278159 3.898649 3.413580 3.413665 2.171903 13 Ag 4.357434 6.736868 7.527225 7.513854 8.922166 14 Ag 2.926291 4.925703 5.983348 5.371340 7.249490 15 Ag 2.926052 4.928476 5.981725 5.379185 7.248719 16 Ag 2.923813 4.940331 5.398371 5.990313 6.763045 17 Ag 2.925034 4.938309 5.400539 5.984241 6.764227 18 Ag 5.003542 7.108470 7.841117 7.835311 9.158986 19 Ag 4.637945 6.300761 6.288510 7.577944 7.571104 20 Ag 5.003714 7.105106 7.844070 7.825230 9.160866 21 Ag 4.630330 6.258329 7.542508 6.224679 8.662439 6 7 8 9 10 6 C 0.000000 7 C 1.407803 0.000000 8 H 3.851321 3.418006 0.000000 9 H 2.176806 3.418036 4.162646 0.000000 10 H 3.420818 2.179368 2.509166 4.935646 0.000000 11 H 1.085502 2.179350 4.935593 2.509174 4.339645 12 H 2.171928 1.086586 4.330747 4.330796 2.524440 13 Ag 8.910532 9.548890 7.159849 7.134958 9.603492 14 Ag 6.734827 7.577719 5.973815 4.830367 8.101666 15 Ag 6.741974 7.580861 5.968484 4.842842 8.098586 16 Ag 7.260990 7.598672 4.864871 5.971112 7.297552 17 Ag 7.255231 7.596146 4.871474 5.962190 7.301109 18 Ag 9.153885 9.759364 7.501487 7.490799 9.811592 19 Ag 8.708718 8.705953 5.399684 7.806900 7.796478 20 Ag 9.144206 9.755311 7.510251 7.475349 9.817308 21 Ag 7.499776 8.643803 7.786351 5.326485 9.650468 11 12 13 14 15 11 H 0.000000 12 H 2.524464 0.000000 13 Ag 9.584155 10.635466 0.000000 14 Ag 7.263426 8.629656 3.003346 0.000000 15 Ag 7.273237 8.632865 3.002420 2.779671 0.000000 16 Ag 8.108712 8.651926 3.002017 4.018168 2.901849 17 Ag 8.100912 8.649302 3.003433 2.903479 4.019256 18 Ag 9.803087 10.805517 2.784009 4.860086 2.859362 19 Ag 9.691636 9.694145 4.229255 5.496251 5.495249 20 Ag 9.789476 10.801306 2.783233 2.859587 4.858694 21 Ag 7.713886 9.627451 4.242959 2.806952 2.806820 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.778959 0.000000 18 Ag 2.859703 4.860195 0.000000 19 Ag 2.807084 2.807540 4.994563 0.000000 20 Ag 4.858155 2.859898 5.553563 4.995280 0.000000 21 Ag 5.496637 5.498217 5.005507 7.693896 5.005222 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.106835 -0.053738 -0.003310 2 7 0 -4.486119 -0.086611 -0.001626 3 6 0 -5.161906 -1.266659 -0.010198 4 6 0 -5.194242 1.074304 0.006766 5 6 0 -6.565829 -1.327985 -0.010742 6 6 0 -6.599385 1.096723 0.006834 7 6 0 -7.297912 -0.125525 -0.002091 8 1 0 -4.558105 -2.169054 -0.016631 9 1 0 -4.615708 1.993085 0.013507 10 1 0 -7.064243 -2.292274 -0.017760 11 1 0 -7.124305 2.046841 0.013720 12 1 0 -8.384394 -0.140587 -0.002286 13 47 0 2.249376 0.049345 0.002289 14 47 0 -0.017306 1.449286 1.388799 15 47 0 -0.013209 1.447325 -1.390868 16 47 0 0.054212 -1.453740 -1.388429 17 47 0 0.050476 -1.453401 1.390527 18 47 0 2.057678 0.043308 -2.775105 19 47 0 0.577930 -3.835609 0.001585 20 47 0 2.051155 0.046586 2.778453 21 47 0 0.374507 3.855596 -0.002292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762871 0.0696670 0.0565926 Leave Link 202 at Thu Jul 17 19:28:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.6385077625 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 Thu Jul 17 19:28:52 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 19:29:17 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 19:29:28 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 19:29:40 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575992875 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575992875 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 2.20D-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= 0.061 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=5.43D-04 OVMax= 5.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -1706.30576591044 Delta-E= -0.000005981689 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576591044 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.106D+01 Coeff: -0.584D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=9.94D-05 DE=-5.98D-06 OVMax= 1.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576597769 Delta-E= -0.000000067253 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576597769 IErMin= 3 ErrMin= 7.62D-06 ErrMax= 7.62D-06 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.512D+00 0.523D+00 Coeff: -0.350D-01 0.512D+00 0.523D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.78D-05 DE=-6.73D-08 OVMax= 7.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.09D+00 6.50D-01 E= -1706.30576599986 Delta-E= -0.000000022165 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576599986 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.148D+00 0.314D+00 0.550D+00 Coeff: -0.122D-01 0.148D+00 0.314D+00 0.550D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=2.17D-05 DE=-2.22D-08 OVMax= 3.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.96D-07 CP: 1.00D+00 1.10D+00 6.77D-01 5.94D-01 E= -1706.30576600379 Delta-E= -0.000000003936 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576600379 IErMin= 5 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.112D-01 0.112D+00 0.314D+00 0.565D+00 Coeff: -0.207D-02 0.112D-01 0.112D+00 0.314D+00 0.565D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=7.79D-06 DE=-3.94D-09 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.10D+00 6.75D-01 6.89D-01 7.29D-01 E= -1706.30576600274 Delta-E= 0.000000001059 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.30576600379 IErMin= 6 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 4.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.110D-01 0.216D-01 0.102D+00 0.311D+00 0.576D+00 Coeff: 0.272D-03-0.110D-01 0.216D-01 0.102D+00 0.311D+00 0.576D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.52D-08 MaxDP=2.92D-06 DE= 1.06D-09 OVMax= 7.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.10D+00 6.89D-01 6.72D-01 7.91D-01 CP: 6.32D-01 E= -1706.30576600196 Delta-E= 0.000000000771 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1706.30576600379 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 8.11D-12 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.720D-02 0.277D-02 0.326D-01 0.129D+00 0.351D+00 Coeff-Com: 0.492D+00 Coeff: 0.315D-03-0.720D-02 0.277D-02 0.326D-01 0.129D+00 0.351D+00 Coeff: 0.492D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=9.31D-07 DE= 7.71D-10 OVMax= 2.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.10D+00 6.87D-01 6.84D-01 7.74D-01 CP: 7.07D-01 6.97D-01 E= -1706.30576600388 Delta-E= -0.000000001914 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576600388 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 8.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.315D-02-0.171D-02 0.645D-02 0.404D-01 0.150D+00 Coeff-Com: 0.315D+00 0.493D+00 Coeff: 0.167D-03-0.315D-02-0.171D-02 0.645D-02 0.404D-01 0.150D+00 Coeff: 0.315D+00 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=3.33D-07 DE=-1.91D-09 OVMax= 7.45D-07 SCF Done: E(RB+HF-LYP) = -1706.30576600 A.U. after 8 cycles Convg = 0.7450D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864796994178D+02 PE=-1.014486740172D+04 EE= 4.434443428537D+03 Leave Link 502 at Thu Jul 17 19:35:07 2008, MaxMem= 1009254400 cpu: 1261.4 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 19:35:40 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 19:35:51 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 19:38:29 2008, MaxMem= 1009254400 cpu: 587.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.02038659D+00-5.09572430D-02-2.52389657D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019783 0.000028416 0.000068982 2 7 -0.000016242 -0.000017064 -0.000049330 3 6 0.000034698 0.000005092 0.000037445 4 6 -0.000034858 -0.000000277 0.000036437 5 6 0.000007818 0.000002588 -0.000019882 6 6 -0.000010831 0.000002613 -0.000020478 7 6 -0.000002046 -0.000000131 0.000022136 8 1 -0.000006238 -0.000003729 0.000002862 9 1 0.000004731 -0.000003575 0.000001180 10 1 -0.000005310 -0.000000140 0.000002010 11 1 0.000001627 -0.000000325 0.000000131 12 1 -0.000002401 -0.000000182 -0.000005155 13 47 0.000021830 -0.000022138 -0.000008312 14 47 -0.000017776 0.000012482 -0.000009110 15 47 -0.000061892 -0.000030132 0.000021386 16 47 0.000060245 -0.000035002 0.000025104 17 47 0.000012003 -0.000002664 0.000000446 18 47 0.000002114 -0.000023622 -0.000052502 19 47 0.000010029 0.000016570 -0.000019345 20 47 0.000003388 0.000062391 -0.000031307 21 47 -0.000020671 0.000008827 -0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068982 RMS 0.000024454 Leave Link 716 at Thu Jul 17 19:38:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039028 RMS 0.000008920 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Trust test= 6.74D-01 RLast= 1.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00183 0.00269 0.00365 0.00821 Eigenvalues --- 0.01036 0.01217 0.01778 0.01835 0.01999 Eigenvalues --- 0.02000 0.02003 0.02007 0.02065 0.02136 Eigenvalues --- 0.02160 0.02315 0.02647 0.02703 0.02987 Eigenvalues --- 0.03177 0.03218 0.03410 0.05574 0.05675 Eigenvalues --- 0.05939 0.06185 0.06524 0.06840 0.06946 Eigenvalues --- 0.07098 0.07725 0.08692 0.09150 0.09322 Eigenvalues --- 0.10418 0.12746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16322 0.22000 0.22078 0.23743 Eigenvalues --- 0.24997 0.35038 0.35069 0.35201 0.35232 Eigenvalues --- 0.36303 0.40793 0.42101 0.44570 0.45684 Eigenvalues --- 0.53631 0.580931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.07583459D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00152842 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000159 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 4.49662 0.00001 0.00000 -0.00002 -0.00002 4.49661 R2 5.52989 0.00002 0.00000 0.00108 0.00108 5.53097 R3 5.52944 0.00003 0.00000 0.00038 0.00038 5.52981 R4 5.52521 0.00003 0.00000 0.00025 0.00025 5.52546 R5 5.52751 0.00002 0.00000 0.00102 0.00102 5.52853 R6 2.56980 0.00004 0.00000 0.00002 0.00002 2.56982 R7 2.56977 0.00004 0.00000 0.00002 0.00002 2.56979 R8 2.65556 -0.00001 0.00000 0.00000 0.00000 2.65556 R9 2.05184 -0.00001 0.00000 0.00000 0.00000 2.05184 R10 2.65567 -0.00001 0.00000 0.00000 0.00000 2.65567 R11 2.05182 -0.00001 0.00000 -0.00001 -0.00001 2.05181 R12 2.66038 0.00001 0.00000 0.00000 0.00000 2.66038 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66036 0.00001 0.00000 0.00000 0.00000 2.66036 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05335 -0.00001 0.00000 0.00000 0.00000 2.05335 R17 5.67550 0.00000 0.00000 -0.00019 -0.00019 5.67531 R18 5.67375 0.00002 0.00000 0.00120 0.00120 5.67495 R19 5.67299 0.00001 0.00000 0.00104 0.00105 5.67404 R20 5.67567 -0.00001 0.00000 -0.00015 -0.00015 5.67552 R21 5.26101 0.00000 0.00000 0.00034 0.00034 5.26136 R22 7.99213 -0.00001 0.00000 -0.00243 -0.00243 7.98970 R23 5.25955 0.00003 0.00000 0.00067 0.00067 5.26022 R24 8.01803 0.00001 0.00000 -0.00123 -0.00124 8.01680 R25 5.25282 0.00001 0.00000 0.00043 0.00043 5.25324 R26 5.48678 0.00000 0.00000 -0.00085 -0.00085 5.48593 R27 5.40384 0.00002 0.00000 0.00006 0.00006 5.40390 R28 5.30437 0.00000 0.00000 0.00048 0.00048 5.30485 R29 5.48370 0.00003 0.00000 0.00081 0.00081 5.48451 R30 5.40341 0.00003 0.00000 0.00021 0.00021 5.40362 R31 5.30412 0.00001 0.00000 0.00064 0.00064 5.30476 R32 5.25147 0.00001 0.00000 0.00036 0.00037 5.25184 R33 5.40405 0.00003 0.00000 0.00027 0.00027 5.40432 R34 5.30462 0.00002 0.00000 0.00072 0.00072 5.30534 R35 5.30548 0.00000 0.00000 0.00044 0.00044 5.30592 R36 5.40442 0.00002 0.00000 0.00012 0.00012 5.40455 A1 2.37567 0.00000 0.00000 0.00131 0.00131 2.37698 A2 2.37874 0.00000 0.00000 -0.00170 -0.00171 2.37703 A3 2.39318 0.00000 0.00000 -0.00115 -0.00115 2.39203 A4 2.38987 0.00001 0.00000 0.00187 0.00187 2.39175 A5 1.51430 0.00000 0.00000 -0.00019 -0.00019 1.51412 A6 1.51450 0.00000 0.00000 -0.00015 -0.00015 1.51435 A7 2.10468 0.00000 0.00000 -0.00002 -0.00002 2.10466 A8 2.10469 0.00001 0.00000 0.00002 0.00002 2.10472 A9 2.07381 -0.00001 0.00000 0.00000 0.00000 2.07381 A10 2.13453 0.00000 0.00000 0.00000 0.00000 2.13452 A11 2.03184 0.00000 0.00000 0.00000 0.00000 2.03183 A12 2.11682 0.00000 0.00000 0.00001 0.00001 2.11683 A13 2.13446 0.00000 0.00000 -0.00001 -0.00001 2.13445 A14 2.03194 0.00000 0.00000 0.00000 0.00000 2.03194 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11679 A16 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A17 2.09150 0.00000 0.00000 0.00001 0.00001 2.09150 A18 2.11768 -0.00001 0.00000 -0.00001 -0.00001 2.11768 A19 2.07404 0.00001 0.00000 0.00000 0.00000 2.07404 A20 2.09148 0.00000 0.00000 0.00001 0.00001 2.09149 A21 2.11766 -0.00001 0.00000 -0.00001 -0.00001 2.11766 A22 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10385 0.00000 0.00000 0.00000 0.00000 2.10385 A25 1.46598 0.00000 0.00000 -0.00010 -0.00010 1.46589 A26 1.99281 0.00001 0.00000 -0.00014 -0.00014 1.99268 A27 1.70115 0.00000 0.00000 0.00035 0.00035 1.70150 A28 1.46633 0.00000 0.00000 -0.00008 -0.00008 1.46624 A29 1.70097 0.00001 0.00000 0.00046 0.00046 1.70144 A30 1.99284 0.00000 0.00000 -0.00003 -0.00003 1.99281 A31 1.99271 0.00000 0.00000 -0.00003 -0.00003 1.99269 A32 1.69667 0.00000 0.00000 0.00027 0.00027 1.69694 A33 1.99284 0.00001 0.00000 -0.00011 -0.00011 1.99272 A34 1.69696 0.00000 0.00000 0.00018 0.00018 1.69714 A35 1.54142 0.00001 0.00000 0.00006 0.00006 1.54149 A36 3.00137 0.00001 0.00000 -0.00017 -0.00017 3.00120 A37 1.54123 0.00000 0.00000 0.00000 0.00000 1.54123 A38 1.54190 0.00000 0.00000 -0.00004 -0.00004 1.54186 A39 2.27760 0.00001 0.00000 0.00083 0.00083 2.27843 A40 1.54129 0.00000 0.00000 -0.00006 -0.00006 1.54123 A41 1.65075 0.00000 0.00000 0.00018 0.00018 1.65094 A42 2.08949 0.00000 0.00000 0.00029 0.00029 2.08978 A43 1.87992 0.00000 0.00000 0.00032 0.00032 1.88024 A44 1.57065 0.00000 0.00000 0.00018 0.00018 1.57083 A45 2.07665 0.00001 0.00000 0.00039 0.00039 2.07704 A46 2.59456 0.00000 0.00000 -0.00001 -0.00001 2.59455 A47 2.16564 0.00000 0.00000 -0.00056 -0.00056 2.16508 A48 1.65118 0.00000 0.00000 0.00005 0.00005 1.65123 A49 2.08964 0.00000 0.00000 -0.00012 -0.00012 2.08952 A50 1.88010 0.00000 0.00000 0.00046 0.00046 1.88056 A51 1.57070 0.00000 0.00000 -0.00019 -0.00019 1.57051 A52 2.07775 -0.00001 0.00000 -0.00031 -0.00031 2.07745 A53 2.59471 0.00000 0.00000 -0.00041 -0.00041 2.59430 A54 2.16609 0.00000 0.00000 -0.00064 -0.00064 2.16546 A55 1.65214 0.00000 0.00000 0.00010 0.00010 1.65224 A56 2.09078 0.00000 0.00000 -0.00010 -0.00010 2.09068 A57 1.88558 0.00000 0.00000 0.00068 0.00068 1.88625 A58 1.57148 0.00000 0.00000 -0.00013 -0.00013 1.57136 A59 2.59258 -0.00001 0.00000 -0.00051 -0.00051 2.59208 A60 2.07805 -0.00001 0.00000 -0.00027 -0.00027 2.07779 A61 2.15748 -0.00001 0.00000 -0.00096 -0.00096 2.15653 A62 1.65118 0.00000 0.00000 0.00019 0.00019 1.65136 A63 1.88477 0.00001 0.00000 0.00055 0.00055 1.88532 A64 2.09005 0.00000 0.00000 0.00030 0.00030 2.09035 A65 1.57035 0.00000 0.00000 0.00014 0.00014 1.57049 A66 2.59128 0.00000 0.00000 -0.00017 -0.00017 2.59111 A67 2.07651 0.00001 0.00000 0.00035 0.00035 2.07686 A68 2.15759 0.00000 0.00000 -0.00092 -0.00092 2.15667 D1 -2.39197 0.00000 0.00000 -0.00091 -0.00092 -2.39289 D2 0.75061 0.00000 0.00000 -0.00059 -0.00059 0.75002 D3 2.37851 0.00000 0.00000 -0.00044 -0.00044 2.37807 D4 -0.76209 0.00000 0.00000 -0.00012 -0.00012 -0.76221 D5 0.76127 0.00001 0.00000 0.00255 0.00254 0.76381 D6 -2.37934 0.00000 0.00000 0.00287 0.00286 -2.37647 D7 -0.78111 0.00000 0.00000 0.00186 0.00187 -0.77924 D8 2.36147 0.00000 0.00000 0.00219 0.00219 2.36366 D9 -3.13386 0.00000 0.00000 0.00250 0.00250 -3.13136 D10 2.20940 0.00000 0.00000 0.00229 0.00230 2.21169 D11 -1.46839 0.00001 0.00000 0.00219 0.00219 -1.46620 D12 -0.00020 0.00000 0.00000 0.00013 0.00013 -0.00007 D13 -0.94013 0.00000 0.00000 -0.00007 -0.00007 -0.94021 D14 1.66526 0.00000 0.00000 -0.00018 -0.00018 1.66509 D15 3.12965 0.00000 0.00000 0.00176 0.00175 3.13141 D16 -2.21274 -0.00001 0.00000 0.00174 0.00173 -2.21101 D17 1.46361 0.00000 0.00000 0.00242 0.00241 1.46603 D18 0.00039 0.00000 0.00000 0.00015 0.00015 0.00055 D19 0.94118 -0.00001 0.00000 0.00013 0.00013 0.94131 D20 -1.66565 0.00000 0.00000 0.00082 0.00082 -1.66483 D21 3.13371 0.00000 0.00000 -0.00252 -0.00252 3.13119 D22 2.19263 0.00000 0.00000 -0.00254 -0.00254 2.19009 D23 -1.48974 -0.00001 0.00000 -0.00346 -0.00346 -1.49320 D24 0.00020 0.00000 0.00000 -0.00013 -0.00013 0.00007 D25 -0.94088 0.00001 0.00000 -0.00015 -0.00015 -0.94103 D26 1.65994 -0.00001 0.00000 -0.00107 -0.00107 1.65887 D27 -3.12951 0.00000 0.00000 -0.00173 -0.00173 -3.13124 D28 1.49508 0.00000 0.00000 -0.00111 -0.00112 1.49397 D29 -2.18957 0.00001 0.00000 -0.00153 -0.00153 -2.19110 D30 -0.00039 0.00000 0.00000 -0.00015 -0.00015 -0.00055 D31 -1.65899 0.00000 0.00000 0.00046 0.00046 -1.65852 D32 0.93955 0.00001 0.00000 0.00004 0.00004 0.93959 D33 -3.14057 0.00000 0.00000 0.00029 0.00029 -3.14028 D34 0.00106 0.00000 0.00000 0.00028 0.00028 0.00134 D35 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D36 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D37 3.14058 0.00000 0.00000 -0.00030 -0.00030 3.14028 D38 -0.00104 0.00000 0.00000 -0.00028 -0.00028 -0.00132 D39 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D40 3.14153 0.00000 0.00000 0.00004 0.00004 3.14156 D41 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D43 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D44 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D45 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D47 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D50 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D51 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D52 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D55 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D56 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D57 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00007 D58 0.91072 0.00000 0.00000 -0.00024 -0.00024 0.91048 D59 -0.68647 0.00000 0.00000 -0.00045 -0.00045 -0.68692 D60 -0.00038 0.00000 0.00000 -0.00015 -0.00015 -0.00053 D61 0.68664 0.00000 0.00000 0.00007 0.00007 0.68671 D62 -0.91100 0.00000 0.00000 -0.00009 -0.00009 -0.91109 D63 -0.00020 0.00000 0.00000 0.00013 0.00013 -0.00007 D64 0.91014 0.00000 0.00000 0.00005 0.00005 0.91018 D65 -0.68487 0.00000 0.00000 0.00000 0.00000 -0.68487 D66 0.00038 0.00000 0.00000 0.00015 0.00015 0.00054 D67 -0.91008 0.00000 0.00000 0.00030 0.00030 -0.90978 D68 0.68501 0.00000 0.00000 0.00036 0.00036 0.68537 D69 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D70 -0.95152 0.00000 0.00000 0.00005 0.00005 -0.95147 D71 0.95179 0.00000 0.00000 0.00008 0.00008 0.95187 D72 0.00016 0.00000 0.00000 0.00015 0.00015 0.00031 D73 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D74 0.32562 0.00001 0.00000 0.00191 0.00191 0.32753 D75 -0.31044 -0.00001 0.00000 -0.00120 -0.00120 -0.31164 D76 0.01529 0.00001 0.00000 0.00069 0.00069 0.01598 D77 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D78 -0.32681 0.00000 0.00000 -0.00164 -0.00164 -0.32845 D79 0.31011 0.00000 0.00000 0.00105 0.00105 0.31116 D80 -0.01658 0.00000 0.00000 -0.00061 -0.00061 -0.01719 D81 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D82 -0.95120 0.00000 0.00000 -0.00009 -0.00009 -0.95129 D83 0.95192 0.00000 0.00000 -0.00008 -0.00008 0.95183 D84 0.00061 0.00000 0.00000 -0.00015 -0.00015 0.00045 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007068 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-2.037950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 19:38:51 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017559 0.014768 -0.257469 2 7 0 0.005714 -0.002856 2.121939 3 6 0 1.172909 -0.004128 2.819763 4 6 0 -1.168311 -0.013371 2.808098 5 6 0 1.207886 -0.015953 4.224538 6 6 0 -1.217077 -0.025526 4.212522 7 6 0 -0.008120 -0.026855 4.933864 8 1 0 2.086483 0.004556 2.233047 9 1 0 -2.076092 -0.011901 2.212422 10 1 0 2.162668 -0.016543 4.740975 11 1 0 -2.176887 -0.033653 4.719484 12 1 0 -0.013440 -0.036144 6.020397 13 47 0 -0.005294 0.046461 -4.615435 14 47 0 -1.460776 1.404655 -2.366800 15 47 0 -1.430554 -1.375004 -2.386893 16 47 0 1.471510 -1.342515 -2.400661 17 47 0 1.442047 1.436410 -2.380848 18 47 0 0.025780 -2.732008 -4.439749 19 47 0 3.847707 0.075441 -2.874957 20 47 0 -0.034837 2.821589 -4.400620 21 47 0 -3.845187 -0.008160 -2.812827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379502 0.000000 3 C 3.287027 1.359892 0.000000 4 C 3.287062 1.359874 2.341267 0.000000 5 C 4.637478 2.422047 1.405260 2.766337 0.000000 6 C 4.637539 2.422038 2.766273 1.405323 2.425012 7 C 5.191563 2.812062 2.421729 2.421798 1.407812 8 H 3.237780 2.083747 1.085785 3.305251 2.176784 9 H 3.237970 2.083791 3.305289 1.085772 3.851382 10 H 5.439385 3.392932 2.161210 3.851161 1.085502 11 H 5.439485 3.392925 3.851097 2.161258 3.420815 12 H 6.278149 3.898648 3.413577 3.413665 2.171902 13 Ag 4.358142 6.737563 7.528140 7.514322 8.923050 14 Ag 2.926865 4.927520 5.985098 5.373630 7.251594 15 Ag 2.926251 4.926989 5.980517 5.376872 7.247027 16 Ag 2.923947 4.939348 5.397525 5.988861 6.761844 17 Ag 2.925573 4.940611 5.403142 5.986735 6.767224 18 Ag 5.003630 7.106646 7.839499 7.832505 9.156648 19 Ag 4.639500 6.303651 6.292115 7.580596 7.574948 20 Ag 5.004667 7.107947 7.847118 7.828626 9.164571 21 Ag 4.631543 6.259503 7.543698 6.225793 8.663609 6 7 8 9 10 6 C 0.000000 7 C 1.407804 0.000000 8 H 3.851329 3.418006 0.000000 9 H 2.176808 3.418037 4.162659 0.000000 10 H 3.420821 2.179365 2.509174 4.935655 0.000000 11 H 1.085501 2.179347 4.935600 2.509182 4.339641 12 H 2.171927 1.086585 4.330745 4.330796 2.524431 13 Ag 8.911028 9.549581 7.160935 7.135212 9.604501 14 Ag 6.737379 7.580180 5.975107 4.832651 8.103678 15 Ag 6.739357 7.578543 5.967962 4.840296 8.097108 16 Ag 7.259281 7.597074 4.864571 5.969636 7.296497 17 Ag 7.258149 7.599286 4.873759 5.964314 7.304159 18 Ag 9.150493 9.756210 7.500765 7.487872 9.809471 19 Ag 8.711750 8.709510 5.403577 7.808999 7.800656 20 Ag 9.148222 9.759454 7.512736 7.478484 9.821038 21 Ag 7.500853 8.644921 7.787535 5.327555 9.651648 11 12 13 14 15 11 H 0.000000 12 H 2.524456 0.000000 13 Ag 9.584517 10.636156 0.000000 14 Ag 7.266152 8.632251 3.003245 0.000000 15 Ag 7.270270 8.630370 3.003053 2.779897 0.000000 16 Ag 8.106812 8.650197 3.002570 4.018257 2.902278 17 Ag 8.103857 8.652617 3.003354 2.903031 4.019443 18 Ag 9.799205 10.802031 2.784191 4.859933 2.859473 19 Ag 9.694492 9.697847 4.227969 5.495910 5.495638 20 Ag 9.793727 10.805771 2.783586 2.859620 4.859477 21 Ag 7.714894 9.628547 4.242305 2.807206 2.807158 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779152 0.000000 18 Ag 2.859843 4.860102 0.000000 19 Ag 2.807467 2.807771 4.993743 0.000000 20 Ag 4.858876 2.859962 5.554065 4.994309 0.000000 21 Ag 5.497058 5.498021 5.005058 7.693599 5.004731 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.107588 -0.055831 -0.001072 2 7 0 4.486845 -0.089963 -0.002300 3 6 0 5.161982 -1.270401 0.005591 4 6 0 5.195616 1.070577 -0.009368 5 6 0 6.565869 -1.332498 0.006722 6 6 0 6.600772 1.092213 -0.008774 7 6 0 7.298616 -0.130431 -0.000578 8 1 0 4.557678 -2.172463 0.011005 9 1 0 4.617593 1.989680 -0.015569 10 1 0 7.063756 -2.297061 0.013154 11 1 0 7.126228 2.042042 -0.014596 12 1 0 8.385088 -0.146094 0.000104 13 47 0 -2.249237 0.051227 0.001300 14 47 0 0.016058 1.448857 -1.389580 15 47 0 0.017817 1.447446 1.390316 16 47 0 -0.052265 -1.453985 1.388051 17 47 0 -0.054313 -1.453320 -1.391100 18 47 0 -2.051768 0.045154 2.778473 19 47 0 -0.583797 -3.834906 -0.001396 20 47 0 -2.056294 0.048228 -2.775590 21 47 0 -0.372414 3.855788 0.001884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762859 0.0696514 0.0565870 Leave Link 202 at Thu Jul 17 19:39:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.4443028617 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 Thu Jul 17 19:39:13 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 19:39:39 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 19:39:50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 19:40:01 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74020699028 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74020699028 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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= 0.454 Goal= None Shift= 0.000 GapD= 0.454 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.78D-02 MaxDP=1.19D+00 OVMax= 4.02D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.11D-03 CP: 9.53D-01 E= -1702.11379813322 Delta-E= -1.373591142944 Rises=F Damp=T DIIS: error= 1.13D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1702.11379813322 IErMin= 2 ErrMin= 1.13D-01 ErrMax= 1.13D-01 EMaxC= 1.00D-01 BMatC= 9.25D-01 BMatP= 1.72D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.191D+01 0.291D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.22D-02 MaxDP=8.38D-01 DE=-1.37D+00 OVMax= 1.68D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-03 CP: 8.17D-01 3.00D+00 E= -1706.19941518569 Delta-E= -4.085617052462 Rises=F Damp=F DIIS: error= 1.58D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.19941518569 IErMin= 3 ErrMin= 1.58D-02 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 5.95D-02 BMatP= 9.25D-01 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.429D+00-0.538D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.361D+00-0.453D+00 0.109D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.54D-03 MaxDP=1.06D-01 DE=-4.09D+00 OVMax= 2.28D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.02D-03 CP: 8.18D-01 3.00D+00 1.41D+00 E= -1706.20246218770 Delta-E= -0.003047002017 Rises=F Damp=F DIIS: error= 1.74D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.20246218770 IErMin= 3 ErrMin= 1.58D-02 ErrMax= 1.74D-02 EMaxC= 1.00D-01 BMatC= 5.65D-02 BMatP= 5.95D-02 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: -0.417D-01 0.458D-01 0.476D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.345D-01 0.378D-01 0.479D+00 0.518D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.61D-03 MaxDP=7.36D-02 DE=-3.05D-03 OVMax= 1.56D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-03 CP: 8.17D-01 3.00D+00 1.22D+00 4.75D-01 E= -1706.28878835537 Delta-E= -0.086326167662 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.28878835537 IErMin= 5 ErrMin= 1.26D-02 ErrMax= 1.26D-02 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.65D-02 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: -0.603D-01 0.697D-01 0.240D+00 0.350D+00 0.400D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.527D-01 0.609D-01 0.210D+00 0.320D+00 0.462D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.83D-04 MaxDP=4.05D-02 DE=-8.63D-02 OVMax= 5.03D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.50D-04 CP: 8.16D-01 3.00D+00 1.25D+00 5.45D-01 4.89D-01 E= -1706.30333717466 Delta-E= -0.014548819295 Rises=F Damp=F DIIS: error= 5.22D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30333717466 IErMin= 6 ErrMin= 5.22D-03 ErrMax= 5.22D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.22D-02 Coeff-Com: 0.991D-02-0.176D-01 0.784D-01 0.105D+00 0.288D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: 0.939D-02-0.167D-01 0.743D-01 0.992D-01 0.281D+00 0.553D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=1.20D-02 DE=-1.45D-02 OVMax= 2.11D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-04 CP: 8.16D-01 3.00D+00 1.26D+00 5.47D-01 6.11D-01 CP: 5.74D-01 E= -1706.30552456708 Delta-E= -0.002187392421 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30552456708 IErMin= 7 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.549D-02-0.851D-02 0.157D-01 0.231D-01 0.131D+00 0.345D+00 Coeff-Com: 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.626D-01 Coeff-En: 0.937D+00 Coeff: 0.543D-02-0.841D-02 0.155D-01 0.228D-01 0.129D+00 0.342D+00 Coeff: 0.494D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=4.54D-03 DE=-2.19D-03 OVMax= 7.35D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.83D-05 CP: 8.16D-01 3.00D+00 1.25D+00 5.42D-01 5.85D-01 CP: 6.91D-01 5.69D-01 E= -1706.30575083814 Delta-E= -0.000226271057 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30575083814 IErMin= 8 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.700D-03-0.122D-02 0.192D-02 0.413D-02 0.466D-01 0.128D+00 Coeff-Com: 0.255D+00 0.565D+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: 0.698D-03-0.122D-02 0.191D-02 0.412D-02 0.465D-01 0.128D+00 Coeff: 0.254D+00 0.566D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=1.01D-03 DE=-2.26D-04 OVMax= 2.27D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.97D-01 CP: 6.70D-01 6.48D-01 7.65D-01 E= -1706.30576393046 Delta-E= -0.000013092319 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576393046 IErMin= 9 ErrMin= 6.67D-05 ErrMax= 6.67D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.107D-03-0.807D-03-0.112D-02 0.481D-02 0.151D-01 Coeff-Com: 0.618D-01 0.325D+00 0.596D+00 Coeff: -0.818D-04 0.107D-03-0.807D-03-0.112D-02 0.481D-02 0.151D-01 Coeff: 0.618D-01 0.325D+00 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=2.69D-04 DE=-1.31D-05 OVMax= 1.11D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.77D-01 6.36D-01 8.59D-01 7.89D-01 E= -1706.30576589730 Delta-E= -0.000001966848 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576589730 IErMin=10 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.216D-03-0.523D-03-0.716D-03-0.451D-03 0.106D-02 Coeff-Com: 0.143D-01 0.103D+00 0.254D+00 0.629D+00 Coeff: -0.149D-03 0.216D-03-0.523D-03-0.716D-03-0.451D-03 0.106D-02 Coeff: 0.143D-01 0.103D+00 0.254D+00 0.629D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=6.46D-05 DE=-1.97D-06 OVMax= 3.98D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.78D-01 6.43D-01 8.69D-01 8.55D-01 9.97D-01 E= -1706.30576601621 Delta-E= -0.000000118907 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576601621 IErMin=11 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-04 0.717D-04-0.908D-04-0.192D-03-0.133D-02-0.266D-02 Coeff-Com: -0.473D-02-0.633D-02 0.287D-01 0.322D+00 0.665D+00 Coeff: -0.484D-04 0.717D-04-0.908D-04-0.192D-03-0.133D-02-0.266D-02 Coeff: -0.473D-02-0.633D-02 0.287D-01 0.322D+00 0.665D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=4.00D-05 DE=-1.19D-07 OVMax= 2.77D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.79D-01 8.87D-01 1.12D+00 CP: 1.12D+00 E= -1706.30576604245 Delta-E= -0.000000026233 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576604245 IErMin=12 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.186D-04 0.212D-04-0.183D-04-0.499D-03-0.125D-02 Coeff-Com: -0.351D-02-0.141D-01-0.165D-01 0.648D-01 0.297D+00 0.674D+00 Coeff: 0.143D-04-0.186D-04 0.212D-04-0.183D-04-0.499D-03-0.125D-02 Coeff: -0.351D-02-0.141D-01-0.165D-01 0.648D-01 0.297D+00 0.674D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=1.83D-05 DE=-2.62D-08 OVMax= 1.27D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.83D-01 9.01D-01 1.17D+00 CP: 1.23D+00 9.96D-01 E= -1706.30576604508 Delta-E= -0.000000002638 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576604508 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-05-0.848D-05 0.174D-04 0.286D-04 0.364D-04-0.579D-04 Coeff-Com: -0.417D-03-0.388D-02-0.110D-01-0.339D-01-0.135D-01 0.256D+00 Coeff-Com: 0.807D+00 Coeff: 0.605D-05-0.848D-05 0.174D-04 0.286D-04 0.364D-04-0.579D-04 Coeff: -0.417D-03-0.388D-02-0.110D-01-0.339D-01-0.135D-01 0.256D+00 Coeff: 0.807D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=9.72D-06 DE=-2.64D-09 OVMax= 6.65D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.07D-01 1.20D+00 CP: 1.29D+00 1.08D+00 9.25D-01 E= -1706.30576604610 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.30576604610 IErMin=14 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-06-0.123D-05 0.923D-05 0.206D-04 0.597D-04 0.621D-04 Coeff-Com: -0.597D-05-0.142D-02-0.566D-02-0.263D-01-0.308D-01 0.112D+00 Coeff-Com: 0.496D+00 0.456D+00 Coeff: 0.712D-06-0.123D-05 0.923D-05 0.206D-04 0.597D-04 0.621D-04 Coeff: -0.597D-05-0.142D-02-0.566D-02-0.263D-01-0.308D-01 0.112D+00 Coeff: 0.496D+00 0.456D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=2.91D-06 DE=-1.02D-09 OVMax= 1.17D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.08D-01 1.20D+00 CP: 1.30D+00 1.10D+00 1.03D+00 5.83D-01 E= -1706.30576604745 Delta-E= -0.000000001347 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.30576604745 IErMin=15 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.148D-05 0.202D-05 0.655D-05 0.349D-04 0.722D-04 Coeff-Com: 0.135D-03 0.204D-03-0.708D-03-0.963D-02-0.193D-01 0.626D-02 Coeff-Com: 0.115D+00 0.280D+00 0.628D+00 Coeff: -0.121D-05 0.148D-05 0.202D-05 0.655D-05 0.349D-04 0.722D-04 Coeff: 0.135D-03 0.204D-03-0.708D-03-0.963D-02-0.193D-01 0.626D-02 Coeff: 0.115D+00 0.280D+00 0.628D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=9.47D-07 DE=-1.35D-09 OVMax= 6.01D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.09D-01 1.20D+00 CP: 1.31D+00 1.12D+00 1.04D+00 7.11D-01 7.02D-01 E= -1706.30576604275 Delta-E= 0.000000004696 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1706.30576604745 IErMin=16 ErrMin= 6.89D-08 ErrMax= 6.89D-08 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 6.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-07-0.254D-07 0.517D-06 0.924D-06 0.122D-04 0.310D-04 Coeff-Com: 0.740D-04 0.268D-03 0.219D-03-0.265D-02-0.699D-02-0.638D-02 Coeff-Com: 0.135D-01 0.931D-01 0.316D+00 0.592D+00 Coeff: -0.202D-07-0.254D-07 0.517D-06 0.924D-06 0.122D-04 0.310D-04 Coeff: 0.740D-04 0.268D-03 0.219D-03-0.265D-02-0.699D-02-0.638D-02 Coeff: 0.135D-01 0.931D-01 0.316D+00 0.592D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=3.28D-07 DE= 4.70D-09 OVMax= 1.16D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.09D-01 1.20D+00 CP: 1.31D+00 1.12D+00 1.05D+00 7.13D-01 7.83D-01 CP: 8.16D-01 E= -1706.30576604362 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1706.30576604745 IErMin=17 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 6.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-06-0.172D-06-0.111D-07-0.563D-06 0.116D-05 0.554D-05 Coeff-Com: 0.186D-04 0.110D-03 0.221D-03 0.244D-04-0.695D-03-0.453D-02 Coeff-Com: -0.105D-01 0.895D-02 0.823D-01 0.346D+00 0.578D+00 Coeff: 0.123D-06-0.172D-06-0.111D-07-0.563D-06 0.116D-05 0.554D-05 Coeff: 0.186D-04 0.110D-03 0.221D-03 0.244D-04-0.695D-03-0.453D-02 Coeff: -0.105D-01 0.895D-02 0.823D-01 0.346D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=1.14D-07 DE=-8.71D-10 OVMax= 3.68D-07 SCF Done: E(RB+HF-LYP) = -1706.30576604 A.U. after 17 cycles Convg = 0.4211D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795932948D+02 PE=-1.014448096455D+04 EE= 4.434251302345D+03 Leave Link 502 at Thu Jul 17 19:52:00 2008, MaxMem= 1009254400 cpu: 2824.8 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 19:52:34 2008, MaxMem= 1009254400 cpu: 92.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 19:52:45 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 19:55:23 2008, MaxMem= 1009254400 cpu: 587.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.02116914D+00-5.29689170D-02-5.85238172D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000020567 0.000034886 0.000031605 2 7 -0.000015859 -0.000011452 -0.000042593 3 6 0.000023159 0.000005597 0.000035160 4 6 -0.000024101 0.000000343 0.000033823 5 6 0.000005491 0.000002262 -0.000019753 6 6 -0.000008573 0.000002374 -0.000020520 7 6 -0.000002181 -0.000000689 0.000021210 8 1 -0.000004983 -0.000003118 0.000001823 9 1 0.000003475 -0.000002853 0.000000117 10 1 -0.000004373 -0.000000157 0.000002018 11 1 0.000000625 -0.000000173 0.000000049 12 1 -0.000002460 0.000000058 -0.000004621 13 47 0.000022913 -0.000025438 0.000010764 14 47 -0.000028062 -0.000012696 0.000002282 15 47 -0.000056871 0.000000319 0.000000405 16 47 0.000053724 -0.000005795 0.000004767 17 47 0.000021075 -0.000027813 0.000012710 18 47 0.000002735 -0.000009025 -0.000040940 19 47 -0.000019603 0.000009950 -0.000008795 20 47 0.000003544 0.000039671 -0.000028074 21 47 0.000009758 0.000003746 0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056871 RMS 0.000019734 Leave Link 716 at Thu Jul 17 19:55:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029384 RMS 0.000006510 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Trust test= 1.95D-01 RLast= 1.13D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00045 0.00173 0.00223 0.00361 0.00824 Eigenvalues --- 0.01019 0.01180 0.01775 0.01831 0.01999 Eigenvalues --- 0.02000 0.02003 0.02007 0.02065 0.02136 Eigenvalues --- 0.02160 0.02242 0.02694 0.02705 0.02994 Eigenvalues --- 0.03171 0.03221 0.03611 0.04939 0.05676 Eigenvalues --- 0.05958 0.06274 0.06320 0.06844 0.06855 Eigenvalues --- 0.07101 0.07724 0.08694 0.09145 0.09322 Eigenvalues --- 0.10418 0.12745 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16308 0.22000 0.22077 0.23715 Eigenvalues --- 0.24995 0.35038 0.35069 0.35201 0.35231 Eigenvalues --- 0.36296 0.40793 0.42088 0.44570 0.45667 Eigenvalues --- 0.53631 0.576211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.79856524D-07. Quartic linear search produced a step of -0.65493. Iteration 1 RMS(Cart)= 0.00646819 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00003362 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49661 0.00001 0.00001 0.00016 0.00017 4.49678 R2 5.53097 0.00000 -0.00071 0.00227 0.00156 5.53254 R3 5.52981 0.00002 -0.00025 -0.00138 -0.00162 5.52820 R4 5.52546 0.00002 -0.00017 -0.00051 -0.00067 5.52479 R5 5.52853 0.00000 -0.00067 0.00200 0.00134 5.52987 R6 2.56982 0.00003 -0.00001 0.00003 0.00002 2.56984 R7 2.56979 0.00003 -0.00001 0.00003 0.00002 2.56981 R8 2.65556 -0.00001 0.00000 0.00000 0.00000 2.65556 R9 2.05184 0.00000 0.00000 -0.00001 -0.00001 2.05183 R10 2.65567 -0.00001 0.00000 -0.00001 -0.00001 2.65566 R11 2.05181 0.00000 0.00000 -0.00001 0.00000 2.05181 R12 2.66038 0.00001 0.00000 0.00001 0.00000 2.66038 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66036 0.00001 0.00000 0.00001 0.00001 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05335 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67531 0.00000 0.00013 -0.00100 -0.00088 5.67444 R18 5.67495 0.00000 -0.00078 0.00106 0.00027 5.67522 R19 5.67404 0.00000 -0.00068 0.00145 0.00077 5.67481 R20 5.67552 0.00000 0.00010 -0.00152 -0.00142 5.67410 R21 5.26136 -0.00001 -0.00022 -0.00119 -0.00139 5.25997 R22 7.98970 -0.00001 0.00159 0.00014 0.00171 7.99141 R23 5.26022 0.00002 -0.00044 0.00122 0.00080 5.26102 R24 8.01680 0.00000 0.00081 -0.00206 -0.00127 8.01553 R25 5.25324 0.00000 -0.00028 0.00024 -0.00001 5.25323 R26 5.48593 0.00001 0.00055 0.00233 0.00286 5.48880 R27 5.40390 0.00002 -0.00004 -0.00005 -0.00010 5.40380 R28 5.30485 -0.00001 -0.00031 -0.00036 -0.00067 5.30418 R29 5.48451 0.00002 -0.00053 -0.00077 -0.00132 5.48319 R30 5.40362 0.00002 -0.00014 0.00184 0.00170 5.40532 R31 5.30476 -0.00001 -0.00042 0.00094 0.00053 5.30529 R32 5.25184 0.00000 -0.00024 0.00035 0.00013 5.25197 R33 5.40432 0.00002 -0.00017 0.00191 0.00173 5.40605 R34 5.30534 0.00000 -0.00047 0.00094 0.00047 5.30581 R35 5.30592 -0.00001 -0.00029 -0.00050 -0.00078 5.30514 R36 5.40455 0.00002 -0.00008 -0.00019 -0.00027 5.40427 A1 2.37698 0.00000 -0.00086 -0.00510 -0.00598 2.37100 A2 2.37703 0.00000 0.00112 0.00600 0.00709 2.38413 A3 2.39203 0.00000 0.00075 0.00511 0.00584 2.39787 A4 2.39175 0.00000 -0.00123 -0.00598 -0.00722 2.38453 A5 1.51412 0.00000 0.00012 0.00008 0.00020 1.51431 A6 1.51435 0.00000 0.00010 -0.00010 -0.00001 1.51434 A7 2.10466 0.00001 0.00002 0.00002 0.00003 2.10469 A8 2.10472 0.00001 -0.00001 0.00000 -0.00001 2.10470 A9 2.07381 -0.00001 0.00000 -0.00001 -0.00002 2.07380 A10 2.13452 0.00000 0.00000 0.00000 0.00000 2.13453 A11 2.03183 0.00000 0.00000 0.00000 0.00000 2.03183 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13445 0.00000 0.00000 0.00001 0.00001 2.13446 A14 2.03194 0.00000 0.00000 -0.00001 -0.00001 2.03193 A15 2.11679 0.00000 0.00000 0.00001 0.00000 2.11679 A16 2.07401 0.00000 0.00000 0.00001 0.00001 2.07401 A17 2.09150 0.00000 0.00000 0.00001 0.00001 2.09151 A18 2.11768 0.00000 0.00000 -0.00002 -0.00001 2.11766 A19 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 A20 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A21 2.11766 0.00000 0.00000 -0.00001 -0.00001 2.11765 A22 2.07554 0.00000 -0.00001 0.00000 -0.00001 2.07553 A23 2.10380 0.00000 0.00000 0.00000 0.00001 2.10380 A24 2.10385 0.00000 0.00000 0.00000 0.00000 2.10385 A25 1.46589 0.00000 0.00006 0.00029 0.00035 1.46624 A26 1.99268 0.00000 0.00009 0.00046 0.00055 1.99322 A27 1.70150 0.00000 -0.00023 0.00056 0.00033 1.70183 A28 1.46624 0.00000 0.00005 0.00008 0.00013 1.46637 A29 1.70144 0.00000 -0.00030 -0.00020 -0.00051 1.70093 A30 1.99281 0.00000 0.00002 0.00001 0.00003 1.99284 A31 1.99269 0.00000 0.00002 0.00008 0.00010 1.99278 A32 1.69694 0.00000 -0.00018 0.00022 0.00004 1.69698 A33 1.99272 0.00001 0.00007 0.00045 0.00052 1.99325 A34 1.69714 0.00000 -0.00012 0.00088 0.00076 1.69790 A35 1.54149 0.00001 -0.00004 0.00013 0.00009 1.54157 A36 3.00120 0.00001 0.00011 0.00051 0.00061 3.00181 A37 1.54123 0.00000 0.00000 0.00002 0.00002 1.54126 A38 1.54186 0.00000 0.00003 0.00012 0.00014 1.54200 A39 2.27843 0.00000 -0.00054 0.00062 0.00008 2.27851 A40 1.54123 0.00000 0.00004 0.00023 0.00027 1.54150 A41 1.65094 0.00000 -0.00012 -0.00021 -0.00033 1.65061 A42 2.08978 0.00000 -0.00019 -0.00036 -0.00055 2.08923 A43 1.88024 0.00000 -0.00021 0.00024 0.00003 1.88027 A44 1.57083 0.00000 -0.00012 -0.00049 -0.00060 1.57023 A45 2.07704 0.00000 -0.00026 0.00065 0.00040 2.07744 A46 2.59455 0.00000 0.00001 -0.00055 -0.00054 2.59400 A47 2.16508 0.00000 0.00037 0.00013 0.00049 2.16557 A48 1.65123 0.00000 -0.00003 0.00008 0.00006 1.65129 A49 2.08952 0.00000 0.00008 0.00044 0.00052 2.09004 A50 1.88056 0.00000 -0.00030 0.00085 0.00054 1.88110 A51 1.57051 0.00000 0.00012 0.00050 0.00063 1.57113 A52 2.07745 0.00000 0.00020 -0.00084 -0.00064 2.07681 A53 2.59430 0.00000 0.00027 -0.00001 0.00025 2.59455 A54 2.16546 0.00000 0.00042 -0.00187 -0.00145 2.16400 A55 1.65224 0.00000 -0.00007 -0.00016 -0.00022 1.65202 A56 2.09068 0.00000 0.00007 0.00014 0.00021 2.09089 A57 1.88625 0.00000 -0.00044 0.00022 -0.00023 1.88602 A58 1.57136 0.00000 0.00008 0.00009 0.00017 1.57153 A59 2.59208 -0.00001 0.00033 -0.00016 0.00017 2.59224 A60 2.07779 0.00000 0.00017 -0.00107 -0.00089 2.07689 A61 2.15653 0.00000 0.00063 -0.00096 -0.00034 2.15619 A62 1.65136 0.00000 -0.00012 -0.00006 -0.00018 1.65119 A63 1.88532 0.00001 -0.00036 -0.00007 -0.00043 1.88489 A64 2.09035 0.00000 -0.00019 -0.00024 -0.00043 2.08992 A65 1.57049 0.00000 -0.00009 -0.00011 -0.00020 1.57030 A66 2.59111 0.00000 0.00011 0.00009 0.00020 2.59131 A67 2.07686 0.00000 -0.00023 0.00087 0.00064 2.07750 A68 2.15667 0.00000 0.00060 0.00075 0.00135 2.15802 D1 -2.39289 0.00000 0.00060 0.00881 0.00935 -2.38354 D2 0.75002 0.00000 0.00039 0.00604 0.00636 0.75638 D3 2.37807 0.00001 0.00029 0.00799 0.00834 2.38642 D4 -0.76221 0.00000 0.00008 0.00522 0.00536 -0.75685 D5 0.76381 0.00000 -0.00167 -0.00437 -0.00609 0.75772 D6 -2.37647 0.00000 -0.00188 -0.00714 -0.00908 -2.38555 D7 -0.77924 0.00000 -0.00122 -0.00332 -0.00448 -0.78372 D8 2.36366 0.00000 -0.00143 -0.00610 -0.00747 2.35619 D9 -3.13136 0.00000 -0.00164 -0.00935 -0.01092 3.14091 D10 2.21169 0.00000 -0.00150 -0.00976 -0.01120 2.20049 D11 -1.46620 0.00001 -0.00144 -0.00969 -0.01107 -1.47727 D12 -0.00007 0.00000 -0.00009 -0.00030 -0.00039 -0.00046 D13 -0.94021 0.00000 0.00005 -0.00071 -0.00067 -0.94088 D14 1.66509 0.00000 0.00012 -0.00064 -0.00053 1.66456 D15 3.13141 0.00000 -0.00115 -0.00813 -0.00934 3.12207 D16 -2.21101 -0.00001 -0.00113 -0.00883 -0.01003 -2.22104 D17 1.46603 0.00000 -0.00158 -0.00726 -0.00890 1.45713 D18 0.00055 0.00000 -0.00010 -0.00034 -0.00044 0.00011 D19 0.94131 -0.00001 -0.00009 -0.00104 -0.00112 0.94019 D20 -1.66483 0.00000 -0.00053 0.00053 0.00000 -1.66483 D21 3.13119 0.00000 0.00165 0.00938 0.01109 -3.14090 D22 2.19009 0.00000 0.00166 0.01021 0.01193 2.20202 D23 -1.49320 -0.00001 0.00226 0.00890 0.01122 -1.48197 D24 0.00007 0.00000 0.00009 0.00030 0.00039 0.00046 D25 -0.94103 0.00001 0.00010 0.00113 0.00122 -0.93981 D26 1.65887 0.00000 0.00070 -0.00018 0.00051 1.65938 D27 -3.13124 0.00000 0.00113 0.00811 0.00918 -3.12206 D28 1.49397 0.00000 0.00073 0.00768 0.00835 1.50232 D29 -2.19110 0.00001 0.00100 0.00866 0.00961 -2.18149 D30 -0.00055 0.00000 0.00010 0.00034 0.00044 -0.00011 D31 -1.65852 0.00000 -0.00030 -0.00009 -0.00039 -1.65891 D32 0.93959 0.00000 -0.00003 0.00089 0.00086 0.94046 D33 -3.14028 0.00000 -0.00019 -0.00276 -0.00295 3.13996 D34 0.00134 0.00000 -0.00018 -0.00271 -0.00290 -0.00155 D35 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 D36 -3.14154 0.00000 0.00002 0.00002 0.00004 -3.14150 D37 3.14028 0.00000 0.00019 0.00276 0.00296 -3.13995 D38 -0.00132 0.00000 0.00018 0.00271 0.00289 0.00157 D39 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D40 3.14156 0.00000 -0.00002 -0.00002 -0.00005 3.14151 D41 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00000 0.00004 0.00003 -3.14157 D43 3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14149 D44 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D46 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D47 -3.14158 0.00000 0.00001 0.00005 0.00006 -3.14152 D48 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D49 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D50 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D51 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D52 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D53 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 D54 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D55 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D56 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D57 0.00007 0.00000 0.00008 0.00029 0.00038 0.00045 D58 0.91048 0.00001 0.00016 0.00067 0.00082 0.91131 D59 -0.68692 0.00000 0.00029 0.00021 0.00050 -0.68642 D60 -0.00053 0.00000 0.00010 0.00033 0.00043 -0.00011 D61 0.68671 0.00000 -0.00005 0.00029 0.00025 0.68696 D62 -0.91109 0.00000 0.00006 0.00025 0.00032 -0.91077 D63 -0.00007 0.00000 -0.00008 -0.00029 -0.00038 -0.00045 D64 0.91018 0.00000 -0.00003 -0.00015 -0.00019 0.90999 D65 -0.68487 0.00000 0.00000 -0.00051 -0.00051 -0.68539 D66 0.00054 0.00000 -0.00010 -0.00033 -0.00043 0.00011 D67 -0.90978 -0.00001 -0.00020 -0.00061 -0.00081 -0.91059 D68 0.68537 0.00000 -0.00024 -0.00013 -0.00036 0.68501 D69 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00008 D70 -0.95147 0.00000 -0.00003 -0.00106 -0.00109 -0.95256 D71 0.95187 0.00000 -0.00005 -0.00096 -0.00101 0.95086 D72 0.00031 0.00000 -0.00010 -0.00199 -0.00209 -0.00178 D73 -0.00010 0.00000 -0.00001 0.00003 0.00001 -0.00008 D74 0.32753 0.00001 -0.00125 0.00021 -0.00103 0.32650 D75 -0.31164 0.00000 0.00079 -0.00136 -0.00057 -0.31222 D76 0.01598 0.00001 -0.00045 -0.00117 -0.00162 0.01436 D77 -0.00010 0.00000 -0.00001 0.00003 0.00001 -0.00008 D78 -0.32845 0.00000 0.00107 0.00011 0.00118 -0.32727 D79 0.31116 0.00000 -0.00069 0.00165 0.00097 0.31213 D80 -0.01719 0.00000 0.00040 0.00174 0.00214 -0.01506 D81 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00008 D82 -0.95129 0.00000 0.00006 0.00068 0.00074 -0.95055 D83 0.95183 0.00000 0.00006 0.00079 0.00085 0.95268 D84 0.00045 0.00000 0.00010 0.00150 0.00160 0.00205 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.033560 0.001800 NO RMS Displacement 0.006469 0.001200 NO Predicted change in Energy=-4.864592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 19:55:45 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.016267 -0.002500 -0.257665 2 7 0 0.005344 -0.011283 2.121886 3 6 0 1.172789 -0.007987 2.819304 4 6 0 -1.168437 -0.017728 2.808530 5 6 0 1.208259 -0.011018 4.224113 6 6 0 -1.216707 -0.021100 4.213014 7 6 0 -0.007496 -0.017687 4.933929 8 1 0 2.086155 -0.002761 2.232230 9 1 0 -2.076427 -0.020097 2.213177 10 1 0 2.163217 -0.008178 4.740215 11 1 0 -2.176332 -0.026198 4.720363 12 1 0 -0.012434 -0.020140 6.020498 13 47 0 -0.004960 0.055039 -4.614973 14 47 0 -1.461982 1.399869 -2.359931 15 47 0 -1.430609 -1.379623 -2.394958 16 47 0 1.470765 -1.347697 -2.407613 17 47 0 1.442368 1.431162 -2.372842 18 47 0 0.025694 -2.723791 -4.457508 19 47 0 3.847881 0.072556 -2.871791 20 47 0 -0.034254 2.829271 -4.383671 21 47 0 -3.845413 -0.010846 -2.815517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379592 0.000000 3 C 3.287144 1.359900 0.000000 4 C 3.287143 1.359884 2.341271 0.000000 5 C 4.637591 2.422057 1.405260 2.766335 0.000000 6 C 4.637622 2.422049 2.766277 1.405317 2.425012 7 C 5.191670 2.812079 2.421735 2.421798 1.407815 8 H 3.237903 2.083752 1.085782 3.305256 2.176779 9 H 3.238015 2.083791 3.305290 1.085770 3.851378 10 H 5.439507 3.392944 2.161214 3.851158 1.085502 11 H 5.439560 3.392936 3.851100 2.161257 3.420812 12 H 6.278253 3.898662 3.413582 3.413662 2.171905 13 Ag 4.357740 6.737194 7.527254 7.514478 8.922204 14 Ag 2.927692 4.922507 5.979009 5.367377 7.243647 15 Ag 2.925395 4.933173 5.987286 5.385144 7.255949 16 Ag 2.923593 4.944677 5.404098 5.995195 6.770186 17 Ag 2.926281 4.934396 5.394645 5.980150 6.756812 18 Ag 5.004418 7.116638 7.851332 7.845001 9.172140 19 Ag 4.639026 6.301502 6.288972 7.578763 7.571423 20 Ag 5.004538 7.098774 7.835167 7.817898 9.149045 21 Ag 4.631981 6.261493 7.545434 6.228656 8.665795 6 7 8 9 10 6 C 0.000000 7 C 1.407807 0.000000 8 H 3.851329 3.418007 0.000000 9 H 2.176802 3.418036 4.162662 0.000000 10 H 3.420817 2.179360 2.509175 4.935650 0.000000 11 H 1.085500 2.179343 4.935601 2.509183 4.339632 12 H 2.171928 1.086583 4.330745 4.330792 2.524425 13 Ag 8.911088 9.549179 7.159630 7.135843 9.603361 14 Ag 6.729258 7.571352 5.970309 4.827749 8.095476 15 Ag 6.749565 7.588985 5.972792 4.847710 8.105994 16 Ag 7.267398 7.606078 4.869877 5.974680 7.305152 17 Ag 7.249361 7.588818 4.865931 5.959835 7.292935 18 Ag 9.166572 9.773596 7.510133 7.498461 9.825562 19 Ag 8.709379 8.706396 5.400036 7.807875 7.796618 20 Ag 9.133772 9.742872 7.502445 7.470460 9.804351 21 Ag 7.504029 8.647750 7.788666 5.330775 9.653639 11 12 13 14 15 11 H 0.000000 12 H 2.524449 0.000000 13 Ag 9.584882 10.635740 0.000000 14 Ag 7.257722 8.622598 3.002782 0.000000 15 Ag 7.281185 8.641719 3.003198 2.779889 0.000000 16 Ag 8.115154 8.659985 3.002977 4.019005 2.901577 17 Ag 8.095211 8.641231 3.002603 2.904546 4.019327 18 Ag 9.816275 10.821266 2.783457 4.859793 2.860371 19 Ag 9.692353 9.694505 4.228874 5.497127 5.495330 20 Ag 9.778836 10.787324 2.784012 2.859566 4.859997 21 Ag 7.718521 9.631562 4.241634 2.806853 2.807436 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779222 0.000000 18 Ag 2.860758 4.859674 0.000000 19 Ag 2.807715 2.807357 4.994314 0.000000 20 Ag 4.859728 2.859817 5.553877 4.995621 0.000000 21 Ag 5.496845 5.498725 5.004166 7.693952 5.005028 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107616 -0.050717 -0.019280 2 7 0 -4.487005 -0.081520 -0.014559 3 6 0 -5.163839 -1.261012 -0.019441 4 6 0 -5.194125 1.080019 -0.004970 5 6 0 -6.567806 -1.321129 -0.014934 6 6 0 -6.599235 1.103633 0.000061 7 6 0 -7.298830 -0.118030 -0.005004 8 1 0 -4.560839 -2.163927 -0.026988 9 1 0 -4.614789 1.998306 -0.001277 10 1 0 -7.067079 -2.284987 -0.019090 11 1 0 -7.123334 2.054197 0.007768 12 1 0 -8.385315 -0.132161 -0.001292 13 47 0 2.248913 0.046481 0.013954 14 47 0 -0.023451 1.449768 1.386486 15 47 0 -0.004026 1.447553 -1.393335 16 47 0 0.059625 -1.453325 -1.391561 17 47 0 0.040503 -1.454074 1.387594 18 47 0 2.075870 0.041595 -2.764115 19 47 0 0.573604 -3.836373 0.001338 20 47 0 2.033251 0.043223 2.789598 21 47 0 0.382123 3.855195 -0.001987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762789 0.0696523 0.0565822 Leave Link 202 at Thu Jul 17 19:55:56 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3642171286 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 Thu Jul 17 19:56:07 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= 42538 LenC2= 6826 LenP2D= 27722. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 19:56:33 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 19:56:44 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4715199875 Leave Link 401 at Thu Jul 17 19:57:12 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74049375626 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74049375626 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.59D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41960075044 Delta-E= -3.679106994176 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41960075044 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.89D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30378494174 Delta-E= 1.115815808695 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41960075044 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.36D-03 CP: 8.17D-01 2.97D-01 5.24D-01 E= -1706.15944870916 Delta-E= -2.855663767416 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15944870916 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.407D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.90D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.85D-01 E= -1706.01218020691 Delta-E= 0.147268502245 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15944870916 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28827542951 Delta-E= -0.276095222597 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28827542951 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.902D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.591D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.848D-02 0.322D+00 0.178D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.21D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.13D-01 E= -1706.30361492939 Delta-E= -0.015339499878 Rises=F Damp=F DIIS: error= 4.54D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361492939 IErMin= 7 ErrMin= 4.54D-03 ErrMax= 4.54D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.54D-02 Coeff-Com: -0.309D-03-0.585D-03-0.922D-02 0.110D+00 0.476D-01 0.341D+00 Coeff-Com: 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.692D-01 Coeff-En: 0.931D+00 Coeff: -0.295D-03-0.558D-03-0.880D-02 0.105D+00 0.454D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.93D-01 6.71D-01 E= -1706.30556574069 Delta-E= -0.001950811305 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556574069 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.261D-04 0.191D-03-0.375D-02 0.130D-01-0.214D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.562D-01 0.944D+00 Coeff: -0.258D-04 0.189D-03-0.370D-02 0.128D-01-0.211D-02 0.125D+00 Coeff: 0.326D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575969988 Delta-E= -0.000193959188 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575969988 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.885D-04-0.145D-02 0.317D-02-0.280D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.417D-04 0.884D-04-0.145D-02 0.317D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576517163 Delta-E= -0.000005471749 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576517163 IErMin=10 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.167D-05-0.879D-04-0.938D-04-0.102D-02 0.587D-02 Coeff-Com: 0.286D-01 0.605D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.167D-05-0.879D-04-0.938D-04-0.102D-02 0.587D-02 Coeff: 0.286D-01 0.605D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576606127 Delta-E= -0.000000889642 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576606127 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-06-0.597D-05 0.359D-04-0.317D-03-0.417D-03 0.399D-03 Coeff-Com: 0.767D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.421D-06-0.597D-05 0.359D-04-0.317D-03-0.417D-03 0.399D-03 Coeff: 0.767D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.84D-05 DE=-8.90D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.70D-01 7.89D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576613636 Delta-E= -0.000000075085 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576613636 IErMin=12 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.658D-04-0.448D-03 Coeff-Com: 0.792D-04 0.158D-02 0.213D-01 0.607D-01 0.208D+00 0.709D+00 Coeff: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.658D-04-0.448D-03 Coeff: 0.792D-04 0.158D-02 0.213D-01 0.607D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=2.46D-05 DE=-7.51D-08 OVMax= 7.98D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.48D-01 8.02D-01 E= -1706.30576614520 Delta-E= -0.000000008838 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576614520 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-06-0.250D-06 0.552D-05-0.427D-04 0.580D-05-0.195D-03 Coeff-Com: -0.616D-03-0.117D-02-0.380D-02-0.429D-02 0.247D-01 0.258D+00 Coeff-Com: 0.727D+00 Coeff: -0.175D-06-0.250D-06 0.552D-05-0.427D-04 0.580D-05-0.195D-03 Coeff: -0.616D-03-0.117D-02-0.380D-02-0.429D-02 0.247D-01 0.258D+00 Coeff: 0.727D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.33D-06 DE=-8.84D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.52D-01 9.07D-01 1.05D+00 E= -1706.30576614481 Delta-E= 0.000000000384 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576614520 IErMin=14 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-07 0.905D-07-0.539D-06 0.549D-05 0.993D-05-0.328D-04 Coeff-Com: -0.283D-03-0.701D-03-0.397D-02-0.855D-02-0.139D-01 0.149D-01 Coeff-Com: 0.348D+00 0.664D+00 Coeff: -0.542D-07 0.905D-07-0.539D-06 0.549D-05 0.993D-05-0.328D-04 Coeff: -0.283D-03-0.701D-03-0.397D-02-0.855D-02-0.139D-01 0.149D-01 Coeff: 0.348D+00 0.664D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.31D-06 DE= 3.84D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.45D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.60D-01 E= -1706.30576614471 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576614520 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-07 0.100D-06-0.904D-06 0.785D-05 0.509D-05 0.176D-05 Coeff-Com: -0.900D-04-0.253D-03-0.179D-02-0.431D-02-0.106D-01-0.250D-01 Coeff-Com: 0.124D+00 0.372D+00 0.545D+00 Coeff: -0.480D-07 0.100D-06-0.904D-06 0.785D-05 0.509D-05 0.176D-05 Coeff: -0.900D-04-0.253D-03-0.179D-02-0.431D-02-0.106D-01-0.250D-01 Coeff: 0.124D+00 0.372D+00 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=1.49D-06 DE= 1.04D-10 OVMax= 7.42D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.05D+00 8.95D-01 E= -1706.30576614431 Delta-E= 0.000000000397 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576614520 IErMin=16 ErrMin= 6.71D-08 ErrMax= 6.71D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-07 0.905D-08-0.356D-06 0.325D-05 0.157D-06 0.955D-05 Coeff-Com: 0.356D-04 0.735D-04 0.245D-03 0.237D-03-0.234D-02-0.228D-01 Coeff-Com: -0.245D-01 0.356D-01 0.305D+00 0.709D+00 Coeff: -0.146D-07 0.905D-08-0.356D-06 0.325D-05 0.157D-06 0.955D-05 Coeff: 0.356D-04 0.735D-04 0.245D-03 0.237D-03-0.234D-02-0.228D-01 Coeff: -0.245D-01 0.356D-01 0.305D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=9.31D-07 DE= 3.97D-10 OVMax= 5.23D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.10D+00 1.09D+00 CP: 8.12D-01 E= -1706.30576614520 Delta-E= -0.000000000886 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1706.30576614520 IErMin=17 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-08-0.181D-07-0.821D-07 0.107D-05-0.684D-06 0.579D-05 Coeff-Com: 0.372D-04 0.882D-04 0.471D-03 0.878D-03 0.644D-04-0.116D-01 Coeff-Com: -0.352D-01-0.315D-01 0.118D+00 0.472D+00 0.487D+00 Coeff: 0.203D-08-0.181D-07-0.821D-07 0.107D-05-0.684D-06 0.579D-05 Coeff: 0.372D-04 0.882D-04 0.471D-03 0.878D-03 0.644D-04-0.116D-01 Coeff: -0.352D-01-0.315D-01 0.118D+00 0.472D+00 0.487D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=2.39D-07 DE=-8.86D-10 OVMax= 1.41D-06 SCF Done: E(RB+HF-LYP) = -1706.30576615 A.U. after 17 cycles Convg = 0.8351D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795492607D+02 PE=-1.014432131503D+04 EE= 4.434171782499D+03 Leave Link 502 at Thu Jul 17 20:09:28 2008, MaxMem= 1009254400 cpu: 2889.3 (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= 42538 LenC2= 6826 LenP2D= 27722. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 20:10:01 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 20:10:12 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 20:12:49 2008, MaxMem= 1009254400 cpu: 586.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.02130081D+00-4.79336115D-02 2.24613551D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000017844 0.000054227 0.000026770 2 7 -0.000013378 -0.000025055 -0.000035647 3 6 0.000016198 0.000002542 0.000028840 4 6 -0.000017235 -0.000001152 0.000027564 5 6 0.000002756 0.000000763 -0.000015387 6 6 -0.000005665 0.000000401 -0.000016117 7 6 -0.000001898 -0.000000929 0.000015641 8 1 -0.000003290 -0.000001413 0.000001039 9 1 0.000001943 -0.000001705 -0.000000608 10 1 -0.000003130 -0.000000434 0.000001355 11 1 -0.000000264 -0.000000586 -0.000000400 12 1 -0.000002212 -0.000000513 -0.000003293 13 47 0.000019431 -0.000004635 0.000004150 14 47 0.000001839 -0.000010455 -0.000008885 15 47 -0.000037081 -0.000008940 -0.000004354 16 47 0.000032922 -0.000008916 0.000002135 17 47 -0.000006616 -0.000018939 0.000001616 18 47 0.000003150 -0.000007409 -0.000012803 19 47 -0.000014150 0.000008129 -0.000009289 20 47 0.000003480 0.000020754 -0.000009263 21 47 0.000005358 0.000004266 0.000006937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054227 RMS 0.000014857 Leave Link 716 at Thu Jul 17 20:13:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022036 RMS 0.000004644 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Trust test= 2.09D-01 RLast= 4.44D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00047 0.00188 0.00229 0.00395 0.00749 Eigenvalues --- 0.01032 0.01096 0.01654 0.01829 0.01999 Eigenvalues --- 0.02000 0.02003 0.02007 0.02065 0.02136 Eigenvalues --- 0.02160 0.02164 0.02622 0.02704 0.02998 Eigenvalues --- 0.03153 0.03217 0.03394 0.04230 0.05656 Eigenvalues --- 0.05943 0.06140 0.06361 0.06808 0.06858 Eigenvalues --- 0.07097 0.07717 0.08691 0.09141 0.09322 Eigenvalues --- 0.10418 0.12735 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16295 0.22000 0.22070 0.23578 Eigenvalues --- 0.24994 0.35038 0.35068 0.35201 0.35230 Eigenvalues --- 0.36292 0.40793 0.42077 0.44570 0.45624 Eigenvalues --- 0.53631 0.573091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26825232D-07. Quartic linear search produced a step of -0.27764. Iteration 1 RMS(Cart)= 0.00203163 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 -0.00005 0.00005 0.00001 4.49678 R2 5.53254 0.00000 -0.00043 0.00047 0.00004 5.53257 R3 5.52820 0.00001 0.00045 0.00053 0.00098 5.52917 R4 5.52479 0.00002 0.00019 0.00053 0.00072 5.52551 R5 5.52987 0.00000 -0.00037 0.00038 0.00001 5.52988 R6 2.56984 0.00002 0.00000 0.00003 0.00002 2.56986 R7 2.56981 0.00002 -0.00001 0.00002 0.00002 2.56983 R8 2.65556 -0.00001 0.00000 -0.00001 -0.00001 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 -0.00001 -0.00001 2.65566 R11 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R12 2.66038 0.00001 0.00000 0.00001 0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00001 0.00000 0.00001 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67444 0.00000 0.00024 0.00000 0.00024 5.67468 R18 5.67522 0.00001 -0.00008 0.00053 0.00045 5.67567 R19 5.67481 0.00000 -0.00021 0.00045 0.00024 5.67504 R20 5.67410 -0.00001 0.00039 -0.00004 0.00036 5.67445 R21 5.25997 0.00000 0.00038 -0.00004 0.00034 5.26031 R22 7.99141 -0.00001 -0.00047 -0.00214 -0.00261 7.98880 R23 5.26102 0.00001 -0.00022 0.00066 0.00044 5.26145 R24 8.01553 0.00000 0.00035 -0.00147 -0.00112 8.01441 R25 5.25323 0.00000 0.00000 0.00021 0.00021 5.25344 R26 5.48880 -0.00001 -0.00080 -0.00018 -0.00098 5.48782 R27 5.40380 0.00001 0.00003 0.00028 0.00031 5.40411 R28 5.30418 -0.00001 0.00019 -0.00006 0.00012 5.30430 R29 5.48319 0.00002 0.00037 0.00042 0.00080 5.48398 R30 5.40532 0.00001 -0.00047 0.00045 -0.00002 5.40530 R31 5.30529 0.00000 -0.00015 0.00007 -0.00008 5.30521 R32 5.25197 0.00000 -0.00004 0.00018 0.00014 5.25211 R33 5.40605 0.00001 -0.00048 0.00046 -0.00002 5.40603 R34 5.30581 0.00000 -0.00013 0.00015 0.00002 5.30583 R35 5.30514 -0.00001 0.00022 -0.00010 0.00012 5.30525 R36 5.40427 0.00001 0.00008 0.00032 0.00039 5.40467 A1 2.37100 0.00000 0.00166 0.00026 0.00192 2.37293 A2 2.38413 0.00000 -0.00197 -0.00047 -0.00243 2.38169 A3 2.39787 0.00000 -0.00162 -0.00015 -0.00176 2.39611 A4 2.38453 0.00001 0.00200 0.00058 0.00259 2.38711 A5 1.51431 0.00000 -0.00006 -0.00011 -0.00017 1.51415 A6 1.51434 0.00000 0.00000 -0.00011 -0.00010 1.51424 A7 2.10469 0.00000 -0.00001 0.00000 -0.00001 2.10468 A8 2.10470 0.00001 0.00000 0.00002 0.00003 2.10473 A9 2.07380 -0.00001 0.00000 -0.00002 -0.00002 2.07378 A10 2.13453 0.00000 0.00000 0.00001 0.00001 2.13454 A11 2.03183 0.00000 0.00000 -0.00001 -0.00001 2.03182 A12 2.11682 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13446 0.00000 0.00000 0.00001 0.00001 2.13447 A14 2.03193 0.00000 0.00000 -0.00001 -0.00001 2.03193 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07401 0.00000 0.00000 0.00001 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 -0.00001 -0.00001 2.11766 A19 2.07404 0.00000 0.00000 0.00001 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11765 0.00000 0.00000 -0.00001 -0.00001 2.11764 A22 2.07553 0.00000 0.00000 -0.00001 0.00000 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10385 0.00000 0.00000 0.00000 0.00000 2.10386 A25 1.46624 0.00000 -0.00010 -0.00001 -0.00011 1.46613 A26 1.99322 0.00000 -0.00015 0.00003 -0.00012 1.99310 A27 1.70183 0.00000 -0.00009 0.00029 0.00020 1.70203 A28 1.46637 0.00000 -0.00004 -0.00003 -0.00007 1.46631 A29 1.70093 0.00000 0.00014 0.00034 0.00048 1.70141 A30 1.99284 0.00000 -0.00001 -0.00001 -0.00002 1.99282 A31 1.99278 0.00000 -0.00003 0.00001 -0.00002 1.99277 A32 1.69698 0.00000 -0.00001 0.00023 0.00022 1.69720 A33 1.99325 0.00000 -0.00014 0.00005 -0.00010 1.99315 A34 1.69790 0.00000 -0.00021 0.00019 -0.00002 1.69788 A35 1.54157 0.00000 -0.00002 0.00010 0.00008 1.54165 A36 3.00181 0.00000 -0.00017 0.00005 -0.00012 3.00170 A37 1.54126 0.00000 -0.00001 0.00005 0.00004 1.54130 A38 1.54200 0.00000 -0.00004 -0.00001 -0.00005 1.54195 A39 2.27851 0.00000 -0.00002 0.00062 0.00060 2.27911 A40 1.54150 0.00000 -0.00007 -0.00002 -0.00009 1.54141 A41 1.65061 0.00000 0.00009 0.00011 0.00020 1.65081 A42 2.08923 0.00000 0.00015 0.00010 0.00026 2.08948 A43 1.88027 0.00000 -0.00001 0.00035 0.00034 1.88061 A44 1.57023 0.00000 0.00017 0.00005 0.00022 1.57044 A45 2.07744 0.00000 -0.00011 0.00020 0.00009 2.07753 A46 2.59400 0.00000 0.00015 -0.00014 0.00002 2.59402 A47 2.16557 0.00000 -0.00014 -0.00045 -0.00059 2.16498 A48 1.65129 0.00000 -0.00002 0.00000 -0.00002 1.65127 A49 2.09004 0.00000 -0.00014 0.00002 -0.00013 2.08991 A50 1.88110 0.00000 -0.00015 0.00030 0.00015 1.88125 A51 1.57113 0.00000 -0.00017 -0.00006 -0.00023 1.57091 A52 2.07681 0.00000 0.00018 -0.00019 -0.00001 2.07680 A53 2.59455 0.00000 -0.00007 -0.00028 -0.00035 2.59420 A54 2.16400 0.00000 0.00040 -0.00059 -0.00019 2.16381 A55 1.65202 0.00000 0.00006 0.00001 0.00007 1.65209 A56 2.09089 0.00000 -0.00006 0.00002 -0.00004 2.09085 A57 1.88602 0.00000 0.00006 0.00039 0.00045 1.88647 A58 1.57153 0.00000 -0.00005 -0.00006 -0.00011 1.57142 A59 2.59224 0.00000 -0.00005 -0.00037 -0.00042 2.59182 A60 2.07689 0.00000 0.00025 -0.00018 0.00007 2.07696 A61 2.15619 0.00000 0.00009 -0.00074 -0.00065 2.15554 A62 1.65119 0.00000 0.00005 0.00014 0.00019 1.65137 A63 1.88489 0.00000 0.00012 0.00049 0.00061 1.88550 A64 2.08992 0.00000 0.00012 0.00012 0.00024 2.09016 A65 1.57030 0.00000 0.00005 0.00007 0.00012 1.57042 A66 2.59131 0.00000 -0.00006 -0.00018 -0.00024 2.59108 A67 2.07750 0.00000 -0.00018 0.00020 0.00002 2.07751 A68 2.15802 0.00000 -0.00037 -0.00066 -0.00103 2.15699 D1 -2.38354 0.00000 -0.00260 0.00029 -0.00230 -2.38583 D2 0.75638 -0.00001 -0.00177 0.00003 -0.00172 0.75466 D3 2.38642 0.00000 -0.00232 0.00058 -0.00174 2.38467 D4 -0.75685 0.00000 -0.00149 0.00032 -0.00117 -0.75802 D5 0.75772 0.00001 0.00169 0.00133 0.00303 0.76074 D6 -2.38555 0.00001 0.00252 0.00107 0.00360 -2.38195 D7 -0.78372 0.00000 0.00124 0.00096 0.00219 -0.78153 D8 2.35619 0.00000 0.00207 0.00070 0.00276 2.35895 D9 3.14091 0.00001 0.00303 0.00069 0.00371 -3.13857 D10 2.20049 0.00000 0.00311 0.00052 0.00362 2.20410 D11 -1.47727 0.00001 0.00307 0.00036 0.00342 -1.47384 D12 -0.00046 0.00000 0.00011 -0.00002 0.00009 -0.00036 D13 -0.94088 0.00000 0.00019 -0.00019 0.00000 -0.94088 D14 1.66456 0.00000 0.00015 -0.00034 -0.00019 1.66436 D15 3.12207 0.00000 0.00259 0.00027 0.00288 3.12494 D16 -2.22104 0.00000 0.00278 0.00014 0.00293 -2.21810 D17 1.45713 0.00000 0.00247 0.00078 0.00326 1.46039 D18 0.00011 0.00000 0.00012 0.00000 0.00013 0.00023 D19 0.94019 0.00000 0.00031 -0.00013 0.00018 0.94037 D20 -1.66483 0.00000 0.00000 0.00051 0.00051 -1.66432 D21 -3.14090 -0.00001 -0.00308 -0.00071 -0.00380 3.13848 D22 2.20202 -0.00001 -0.00331 -0.00060 -0.00392 2.19810 D23 -1.48197 -0.00001 -0.00312 -0.00139 -0.00451 -1.48649 D24 0.00046 0.00000 -0.00011 0.00002 -0.00009 0.00036 D25 -0.93981 0.00000 -0.00034 0.00013 -0.00021 -0.94002 D26 1.65938 0.00000 -0.00014 -0.00066 -0.00080 1.65858 D27 -3.12206 0.00000 -0.00255 -0.00025 -0.00279 -3.12485 D28 1.50232 0.00000 -0.00232 0.00022 -0.00209 1.50024 D29 -2.18149 0.00000 -0.00267 -0.00007 -0.00272 -2.18422 D30 -0.00011 0.00000 -0.00012 0.00000 -0.00013 -0.00023 D31 -1.65891 0.00000 0.00011 0.00047 0.00058 -1.65834 D32 0.94046 0.00000 -0.00024 0.00018 -0.00006 0.94040 D33 3.13996 0.00000 0.00082 -0.00025 0.00057 3.14052 D34 -0.00155 0.00000 0.00080 -0.00026 0.00055 -0.00101 D35 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D36 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14151 D37 -3.13995 0.00000 -0.00082 0.00025 -0.00057 -3.14052 D38 0.00157 0.00000 -0.00080 0.00026 -0.00055 0.00102 D39 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D40 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D43 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D44 -0.00007 0.00000 0.00001 0.00001 0.00001 -0.00005 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D47 -3.14152 0.00000 -0.00002 0.00000 -0.00002 -3.14154 D48 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D49 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D50 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14157 D51 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D55 -3.14154 0.00000 -0.00001 0.00000 0.00000 -3.14155 D56 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D57 0.00045 0.00000 -0.00011 0.00001 -0.00009 0.00035 D58 0.91131 0.00000 -0.00023 0.00005 -0.00018 0.91113 D59 -0.68642 0.00000 -0.00014 -0.00020 -0.00034 -0.68676 D60 -0.00011 0.00000 -0.00012 0.00000 -0.00012 -0.00023 D61 0.68696 0.00000 -0.00007 0.00014 0.00007 0.68703 D62 -0.91077 0.00000 -0.00009 0.00000 -0.00009 -0.91086 D63 -0.00045 0.00000 0.00011 -0.00001 0.00009 -0.00036 D64 0.90999 0.00000 0.00005 -0.00003 0.00002 0.91002 D65 -0.68539 0.00000 0.00014 -0.00012 0.00003 -0.68536 D66 0.00011 0.00000 0.00012 0.00000 0.00012 0.00023 D67 -0.91059 0.00000 0.00022 0.00000 0.00022 -0.91036 D68 0.68501 0.00000 0.00010 0.00015 0.00025 0.68526 D69 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00007 D70 -0.95256 0.00000 0.00030 -0.00006 0.00024 -0.95232 D71 0.95086 0.00000 0.00028 0.00001 0.00029 0.95115 D72 -0.00178 0.00000 0.00058 -0.00004 0.00054 -0.00124 D73 -0.00008 0.00000 0.00000 0.00002 0.00001 -0.00007 D74 0.32650 0.00000 0.00029 0.00135 0.00163 0.32813 D75 -0.31222 0.00000 0.00016 -0.00094 -0.00078 -0.31300 D76 0.01436 0.00001 0.00045 0.00039 0.00084 0.01520 D77 -0.00008 0.00000 0.00000 0.00002 0.00001 -0.00007 D78 -0.32727 0.00000 -0.00033 -0.00117 -0.00149 -0.32877 D79 0.31213 0.00000 -0.00027 0.00092 0.00065 0.31278 D80 -0.01506 0.00000 -0.00059 -0.00027 -0.00086 -0.01592 D81 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00007 D82 -0.95055 0.00000 -0.00021 -0.00004 -0.00025 -0.95079 D83 0.95268 0.00000 -0.00024 0.00002 -0.00022 0.95246 D84 0.00205 0.00000 -0.00044 -0.00001 -0.00045 0.00160 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010174 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-3.315310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 20:13:11 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.016985 0.002884 -0.257319 2 7 0 0.005549 -0.008967 2.122219 3 6 0 1.172859 -0.006415 2.819886 4 6 0 -1.168367 -0.017121 2.808635 5 6 0 1.208056 -0.011927 4.224688 6 6 0 -1.216904 -0.023009 4.213098 7 6 0 -0.007835 -0.020370 4.934257 8 1 0 2.086336 0.000218 2.233000 9 1 0 -2.076239 -0.018831 2.213104 10 1 0 2.162909 -0.009610 4.740984 11 1 0 -2.176623 -0.029416 4.720254 12 1 0 -0.012982 -0.024757 6.020818 13 47 0 -0.005138 0.052383 -4.615241 14 47 0 -1.461227 1.401618 -2.362057 15 47 0 -1.430846 -1.378051 -2.392213 16 47 0 1.470950 -1.346508 -2.405514 17 47 0 1.442607 1.432483 -2.375573 18 47 0 0.025086 -2.726317 -4.452336 19 47 0 3.847528 0.072900 -2.875059 20 47 0 -0.033992 2.827269 -4.389021 21 47 0 -3.845025 -0.009194 -2.815818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379595 0.000000 3 C 3.287146 1.359912 0.000000 4 C 3.287178 1.359894 2.341277 0.000000 5 C 4.637592 2.422067 1.405253 2.766336 0.000000 6 C 4.637648 2.422057 2.766276 1.405313 2.425013 7 C 5.191688 2.812093 2.421734 2.421800 1.407818 8 H 3.237887 2.083755 1.085781 3.305260 2.176774 9 H 3.238063 2.083794 3.305296 1.085769 3.851378 10 H 5.439502 3.392953 2.161209 3.851159 1.085501 11 H 5.439595 3.392945 3.851098 2.161254 3.420811 12 H 6.278269 3.898675 3.413578 3.413662 2.171907 13 Ag 4.358259 6.737748 7.528098 7.514777 8.923022 14 Ag 2.927711 4.924421 5.981096 5.369791 7.246267 15 Ag 2.925913 4.931300 5.985537 5.382365 7.253515 16 Ag 2.923973 4.943358 5.402733 5.993381 6.768293 17 Ag 2.926286 4.936907 5.397777 5.982855 6.760531 18 Ag 5.004675 7.114010 7.848596 7.841287 9.168319 19 Ag 4.640100 6.303990 6.292261 7.581008 7.574986 20 Ag 5.005068 7.102257 7.839299 7.821996 9.154217 21 Ag 4.632621 6.261878 7.545881 6.228887 8.666161 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176798 3.418037 4.162667 0.000000 10 H 3.420816 2.179358 2.509172 4.935650 0.000000 11 H 1.085499 2.179340 4.935598 2.509181 4.339627 12 H 2.171931 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911432 9.549776 7.160684 7.135884 9.604333 14 Ag 6.732156 7.574339 5.971907 4.829909 8.098094 15 Ag 6.746261 7.585871 5.971833 4.844890 8.103716 16 Ag 7.265138 7.603795 4.869105 5.973016 7.303324 17 Ag 7.252726 7.592640 4.868749 5.961925 7.296838 18 Ag 9.161886 9.768898 7.508426 7.494941 9.821808 19 Ag 8.712040 8.709646 5.403642 7.809535 7.800567 20 Ag 9.138917 9.748500 7.505942 7.473896 9.809752 21 Ag 7.504189 8.647995 7.789203 5.330924 9.654041 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.585067 10.636342 0.000000 14 Ag 7.260770 8.625807 3.002910 0.000000 15 Ag 7.277512 8.638335 3.003437 2.779999 0.000000 16 Ag 8.112712 8.657491 3.003103 4.018924 2.901998 17 Ag 8.098564 8.645326 3.002792 2.904030 4.019466 18 Ag 9.811075 10.816045 2.783635 4.859860 2.860361 19 Ag 9.694825 9.697922 4.227493 5.496503 5.495419 20 Ag 9.784192 10.793481 2.784242 2.859731 4.860366 21 Ag 7.718571 9.631766 4.241043 2.806916 2.807396 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779297 0.000000 18 Ag 2.860747 4.859828 0.000000 19 Ag 2.807724 2.807418 4.993444 0.000000 20 Ag 4.859997 2.860026 5.554261 4.994480 0.000000 21 Ag 5.496940 5.498300 5.003870 7.693219 5.004444 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108196 -0.053287 -0.012893 2 7 0 -4.487569 -0.085678 -0.009497 3 6 0 -5.163606 -1.265640 -0.014468 4 6 0 -5.195510 1.075382 -0.001258 5 6 0 -6.567527 -1.326717 -0.011408 6 6 0 -6.600636 1.098032 0.002282 7 6 0 -7.299392 -0.124115 -0.002882 8 1 0 -4.559978 -2.168143 -0.020926 9 1 0 -4.616811 1.994069 0.002547 10 1 0 -7.066138 -2.290917 -0.015591 11 1 0 -7.125398 2.048236 0.008932 12 1 0 -8.385868 -0.138991 -0.000307 13 47 0 2.248811 0.048811 0.009120 14 47 0 -0.021906 1.449303 1.387502 15 47 0 -0.009392 1.447633 -1.392468 16 47 0 0.057512 -1.453593 -1.390742 17 47 0 0.045246 -1.453950 1.388528 18 47 0 2.068304 0.043723 -2.768651 19 47 0 0.579992 -3.835346 0.001228 20 47 0 2.040267 0.045381 2.785539 21 47 0 0.378666 3.855238 -0.001670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762838 0.0696400 0.0565805 Leave Link 202 at Thu Jul 17 20:13:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2702236303 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 Thu Jul 17 20:13:33 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 20:13:59 2008, MaxMem= 1009254400 cpu: 60.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 20:14:10 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 20:14:22 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575877038 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575877038 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=5.80D-04 OVMax= 6.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -1706.30576610617 Delta-E= -0.000007335789 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576610617 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.106D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.02D-04 DE=-7.34D-06 OVMax= 2.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576616698 Delta-E= -0.000000060810 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576616698 IErMin= 3 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.563D+00 0.473D+00 Coeff: -0.368D-01 0.563D+00 0.473D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.25D-05 DE=-6.08D-08 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.09D+00 5.53D-01 E= -1706.30576621348 Delta-E= -0.000000046498 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576621348 IErMin= 4 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.190D+00 0.326D+00 0.499D+00 Coeff: -0.148D-01 0.190D+00 0.326D+00 0.499D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=2.88D-05 DE=-4.65D-08 OVMax= 6.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.74D-07 CP: 1.00D+00 1.10D+00 5.98D-01 5.18D-01 E= -1706.30576622635 Delta-E= -0.000000012875 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576622635 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.198D-01 0.126D+00 0.293D+00 0.564D+00 Coeff: -0.274D-02 0.198D-01 0.126D+00 0.293D+00 0.564D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=1.01D-05 DE=-1.29D-08 OVMax= 1.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.10D+00 6.10D-01 5.79D-01 7.92D-01 E= -1706.30576622709 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576622709 IErMin= 6 ErrMin= 8.09D-07 ErrMax= 8.09D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 8.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.124D-01 0.321D-01 0.107D+00 0.318D+00 0.555D+00 Coeff: 0.208D-03-0.124D-01 0.321D-01 0.107D+00 0.318D+00 0.555D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=2.54D-06 DE=-7.40D-10 OVMax= 6.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.10D+00 6.18D-01 5.91D-01 8.19D-01 CP: 7.18D-01 E= -1706.30576622489 Delta-E= 0.000000002203 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.30576622709 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.859D-02 0.415D-02 0.294D-01 0.118D+00 0.316D+00 Coeff-Com: 0.541D+00 Coeff: 0.370D-03-0.859D-02 0.415D-02 0.294D-01 0.118D+00 0.316D+00 Coeff: 0.541D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=8.58D-07 DE= 2.20D-09 OVMax= 3.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.10D+00 6.20D-01 5.94D-01 8.14D-01 CP: 7.79D-01 7.45D-01 E= -1706.30576622694 Delta-E= -0.000000002047 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.30576622709 IErMin= 8 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.294D-02-0.195D-02 0.931D-03 0.220D-01 0.946D-01 Coeff-Com: 0.297D+00 0.590D+00 Coeff: 0.166D-03-0.294D-02-0.195D-02 0.931D-03 0.220D-01 0.946D-01 Coeff: 0.297D+00 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=4.74D-07 DE=-2.05D-09 OVMax= 1.74D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.10D+00 6.19D-01 5.96D-01 8.23D-01 CP: 7.82D-01 8.35D-01 7.35D-01 E= -1706.30576622720 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576622720 IErMin= 9 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-04-0.519D-03-0.187D-02-0.476D-02-0.418D-02 0.100D-01 Coeff-Com: 0.106D+00 0.363D+00 0.532D+00 Coeff: 0.484D-04-0.519D-03-0.187D-02-0.476D-02-0.418D-02 0.100D-01 Coeff: 0.106D+00 0.363D+00 0.532D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=2.67D-07 DE=-2.64D-10 OVMax= 8.41D-07 SCF Done: E(RB+HF-LYP) = -1706.30576623 A.U. after 9 cycles Convg = 0.6361D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794958146D+02 PE=-1.014413471727D+04 EE= 4.434079231598D+03 Leave Link 502 at Thu Jul 17 20:20:24 2008, MaxMem= 1009254400 cpu: 1403.0 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 20:20:57 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 20:21:08 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 20:23:46 2008, MaxMem= 1009254400 cpu: 588.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187867D+00-5.04112839D-02 1.91887037D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019135 0.000043898 0.000003707 2 7 -0.000013413 -0.000015373 -0.000024704 3 6 0.000009018 0.000001808 0.000019828 4 6 -0.000010748 -0.000001505 0.000018336 5 6 0.000000351 0.000000677 -0.000009726 6 6 -0.000003370 0.000000597 -0.000010551 7 6 -0.000001998 -0.000000238 0.000010661 8 1 -0.000002593 -0.000001449 0.000000637 9 1 0.000001191 -0.000001668 -0.000000974 10 1 -0.000002515 -0.000000320 0.000001185 11 1 -0.000001037 -0.000000606 -0.000000668 12 1 -0.000002332 -0.000000673 -0.000002175 13 47 0.000020614 0.000004105 0.000017146 14 47 0.000002015 -0.000015984 -0.000007149 15 47 -0.000025654 0.000004202 -0.000012746 16 47 0.000021763 0.000002981 -0.000005190 17 47 -0.000008423 -0.000026027 0.000004043 18 47 0.000003191 0.000000328 -0.000004413 19 47 -0.000016176 0.000004656 -0.000005302 20 47 0.000003811 -0.000000572 -0.000003885 21 47 0.000007170 0.000001165 0.000011940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043898 RMS 0.000011520 Leave Link 716 at Thu Jul 17 20:23:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013626 RMS 0.000003405 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Trust test= 2.47D-01 RLast= 1.52D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00047 0.00157 0.00230 0.00386 0.00821 Eigenvalues --- 0.00991 0.01073 0.01676 0.01820 0.01962 Eigenvalues --- 0.01999 0.02000 0.02003 0.02007 0.02065 Eigenvalues --- 0.02136 0.02160 0.02530 0.02706 0.02998 Eigenvalues --- 0.03163 0.03221 0.03526 0.03872 0.05707 Eigenvalues --- 0.05997 0.06103 0.06339 0.06845 0.06871 Eigenvalues --- 0.07116 0.07719 0.08695 0.09110 0.09322 Eigenvalues --- 0.10418 0.12733 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16283 0.22000 0.22061 0.23441 Eigenvalues --- 0.24993 0.35038 0.35068 0.35201 0.35229 Eigenvalues --- 0.36287 0.40793 0.42051 0.44570 0.45561 Eigenvalues --- 0.53631 0.567861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.02017993D-08. Quartic linear search produced a step of -0.63315. Iteration 1 RMS(Cart)= 0.00208285 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000350 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 4.49678 0.00000 0.00000 0.00004 0.00003 4.49682 R2 5.53257 -0.00001 -0.00002 0.00041 0.00039 5.53296 R3 5.52917 0.00001 -0.00062 0.00011 -0.00051 5.52866 R4 5.52551 0.00001 -0.00045 0.00026 -0.00019 5.52531 R5 5.52988 -0.00001 -0.00001 0.00030 0.00030 5.53017 R6 2.56986 0.00001 -0.00001 0.00002 0.00001 2.56987 R7 2.56983 0.00001 -0.00001 0.00002 0.00001 2.56984 R8 2.65554 -0.00001 0.00001 -0.00001 0.00000 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 -0.00001 0.00000 2.65565 R11 2.05181 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00001 0.00000 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67468 0.00000 -0.00015 -0.00020 -0.00035 5.67433 R18 5.67567 0.00000 -0.00029 0.00066 0.00037 5.67604 R19 5.67504 0.00000 -0.00015 0.00065 0.00050 5.67555 R20 5.67445 -0.00001 -0.00023 -0.00033 -0.00056 5.67390 R21 5.26031 0.00000 -0.00021 -0.00022 -0.00043 5.25988 R22 7.98880 -0.00001 0.00165 0.00014 0.00179 7.99059 R23 5.26145 0.00000 -0.00028 0.00047 0.00020 5.26165 R24 8.01441 0.00000 0.00071 0.00038 0.00108 8.01549 R25 5.25344 -0.00001 -0.00013 0.00004 -0.00009 5.25335 R26 5.48782 0.00000 0.00062 0.00007 0.00069 5.48851 R27 5.40411 0.00000 -0.00020 0.00002 -0.00018 5.40393 R28 5.30430 -0.00001 -0.00008 -0.00012 -0.00020 5.30410 R29 5.48398 0.00001 -0.00050 0.00042 -0.00009 5.48389 R30 5.40530 0.00000 0.00001 0.00039 0.00040 5.40570 R31 5.30521 -0.00001 0.00005 0.00019 0.00024 5.30545 R32 5.25211 -0.00001 -0.00009 0.00004 -0.00005 5.25206 R33 5.40603 0.00000 0.00001 0.00041 0.00043 5.40645 R34 5.30583 0.00000 -0.00001 0.00025 0.00023 5.30606 R35 5.30525 -0.00001 -0.00007 -0.00016 -0.00024 5.30501 R36 5.40467 0.00000 -0.00025 0.00001 -0.00024 5.40443 A1 2.37293 0.00000 -0.00122 -0.00076 -0.00197 2.37095 A2 2.38169 0.00000 0.00154 0.00065 0.00219 2.38388 A3 2.39611 0.00000 0.00112 0.00079 0.00190 2.39801 A4 2.38711 0.00001 -0.00164 -0.00062 -0.00226 2.38486 A5 1.51415 0.00000 0.00011 -0.00003 0.00008 1.51423 A6 1.51424 0.00000 0.00007 -0.00006 0.00001 1.51425 A7 2.10468 0.00000 0.00001 0.00000 0.00001 2.10468 A8 2.10473 0.00001 -0.00002 0.00002 0.00000 2.10473 A9 2.07378 -0.00001 0.00001 -0.00002 -0.00001 2.07377 A10 2.13454 0.00000 -0.00001 0.00001 0.00000 2.13454 A11 2.03182 0.00000 0.00001 -0.00001 0.00000 2.03182 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13447 0.00000 0.00000 0.00001 0.00001 2.13447 A14 2.03193 0.00000 0.00000 -0.00001 -0.00001 2.03192 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07402 0.00000 0.00000 0.00001 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 -0.00001 0.00000 2.11765 A19 2.07405 0.00000 0.00000 0.00001 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 -0.00001 0.00000 2.11764 A22 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10381 A24 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A25 1.46613 0.00000 0.00007 0.00001 0.00008 1.46621 A26 1.99310 0.00000 0.00008 0.00000 0.00007 1.99318 A27 1.70203 0.00000 -0.00013 0.00003 -0.00010 1.70193 A28 1.46631 0.00000 0.00004 -0.00004 0.00000 1.46631 A29 1.70141 0.00000 -0.00030 -0.00002 -0.00032 1.70108 A30 1.99282 0.00000 0.00001 -0.00005 -0.00004 1.99278 A31 1.99277 0.00000 0.00001 -0.00003 -0.00001 1.99275 A32 1.69720 0.00000 -0.00014 -0.00005 -0.00019 1.69701 A33 1.99315 0.00000 0.00006 0.00001 0.00007 1.99322 A34 1.69788 0.00000 0.00001 -0.00002 0.00000 1.69788 A35 1.54165 0.00000 -0.00005 0.00006 0.00001 1.54166 A36 3.00170 0.00000 0.00007 -0.00001 0.00006 3.00176 A37 1.54130 0.00000 -0.00003 -0.00001 -0.00003 1.54127 A38 1.54195 0.00000 0.00003 -0.00004 -0.00001 1.54195 A39 2.27911 0.00000 -0.00038 -0.00004 -0.00042 2.27869 A40 1.54141 0.00000 0.00006 -0.00003 0.00003 1.54144 A41 1.65081 0.00000 -0.00013 0.00008 -0.00005 1.65076 A42 2.08948 0.00000 -0.00016 0.00000 -0.00016 2.08932 A43 1.88061 0.00000 -0.00021 -0.00002 -0.00023 1.88038 A44 1.57044 0.00000 -0.00014 -0.00001 -0.00014 1.57030 A45 2.07753 0.00000 -0.00006 0.00027 0.00021 2.07774 A46 2.59402 0.00000 -0.00001 0.00006 0.00005 2.59407 A47 2.16498 0.00000 0.00037 0.00021 0.00058 2.16557 A48 1.65127 0.00000 0.00001 -0.00003 -0.00002 1.65125 A49 2.08991 0.00000 0.00008 0.00001 0.00009 2.09000 A50 1.88125 0.00000 -0.00009 -0.00002 -0.00011 1.88114 A51 1.57091 0.00000 0.00015 0.00001 0.00015 1.57106 A52 2.07680 0.00000 0.00001 -0.00027 -0.00026 2.07653 A53 2.59420 0.00000 0.00022 -0.00003 0.00019 2.59439 A54 2.16381 0.00000 0.00012 -0.00014 -0.00002 2.16380 A55 1.65209 0.00000 -0.00005 -0.00006 -0.00011 1.65199 A56 2.09085 0.00000 0.00003 -0.00005 -0.00002 2.09083 A57 1.88647 0.00000 -0.00028 -0.00003 -0.00032 1.88616 A58 1.57142 0.00000 0.00007 -0.00007 0.00000 1.57141 A59 2.59182 0.00000 0.00027 -0.00013 0.00014 2.59196 A60 2.07696 0.00000 -0.00004 -0.00030 -0.00035 2.07661 A61 2.15554 0.00000 0.00041 -0.00013 0.00028 2.15582 A62 1.65137 0.00000 -0.00012 0.00012 0.00001 1.65138 A63 1.88550 0.00000 -0.00038 0.00006 -0.00032 1.88517 A64 2.09016 0.00000 -0.00015 0.00004 -0.00011 2.09005 A65 1.57042 0.00000 -0.00008 0.00007 0.00000 1.57041 A66 2.59108 0.00000 0.00015 0.00013 0.00028 2.59135 A67 2.07751 0.00000 -0.00001 0.00030 0.00029 2.07781 A68 2.15699 0.00000 0.00065 0.00013 0.00078 2.15777 D1 -2.38583 0.00000 0.00145 0.00150 0.00295 -2.38288 D2 0.75466 0.00000 0.00109 0.00092 0.00201 0.75667 D3 2.38467 0.00000 0.00110 0.00169 0.00280 2.38747 D4 -0.75802 0.00000 0.00074 0.00111 0.00186 -0.75616 D5 0.76074 0.00001 -0.00192 -0.00002 -0.00194 0.75881 D6 -2.38195 0.00000 -0.00228 -0.00059 -0.00287 -2.38483 D7 -0.78153 0.00000 -0.00139 -0.00010 -0.00148 -0.78302 D8 2.35895 0.00000 -0.00175 -0.00067 -0.00242 2.35654 D9 -3.13857 0.00001 -0.00235 -0.00110 -0.00344 3.14117 D10 2.20410 0.00001 -0.00229 -0.00128 -0.00357 2.20053 D11 -1.47384 0.00001 -0.00217 -0.00090 -0.00307 -1.47691 D12 -0.00036 0.00000 -0.00006 -0.00006 -0.00012 -0.00048 D13 -0.94088 0.00000 0.00000 -0.00025 -0.00025 -0.94113 D14 1.66436 0.00000 0.00012 0.00013 0.00025 1.66462 D15 3.12494 0.00000 -0.00182 -0.00129 -0.00311 3.12183 D16 -2.21810 0.00000 -0.00186 -0.00149 -0.00335 -2.22145 D17 1.46039 0.00000 -0.00207 -0.00121 -0.00327 1.45711 D18 0.00023 0.00000 -0.00008 -0.00005 -0.00013 0.00010 D19 0.94037 0.00000 -0.00012 -0.00025 -0.00037 0.94001 D20 -1.66432 0.00000 -0.00032 0.00003 -0.00029 -1.66461 D21 3.13848 -0.00001 0.00241 0.00112 0.00352 -3.14118 D22 2.19810 0.00000 0.00248 0.00132 0.00380 2.20190 D23 -1.48649 -0.00001 0.00286 0.00094 0.00380 -1.48268 D24 0.00036 0.00000 0.00006 0.00006 0.00012 0.00048 D25 -0.94002 0.00000 0.00013 0.00027 0.00040 -0.93962 D26 1.65858 0.00000 0.00051 -0.00011 0.00040 1.65898 D27 -3.12485 0.00000 0.00177 0.00127 0.00304 -3.12181 D28 1.50024 0.00000 0.00132 0.00109 0.00240 1.50264 D29 -2.18422 0.00000 0.00172 0.00150 0.00322 -2.18099 D30 -0.00023 0.00000 0.00008 0.00005 0.00013 -0.00010 D31 -1.65834 0.00000 -0.00036 -0.00014 -0.00050 -1.65884 D32 0.94040 0.00000 0.00004 0.00028 0.00032 0.94071 D33 3.14052 0.00000 -0.00036 -0.00058 -0.00094 3.13959 D34 -0.00101 0.00000 -0.00035 -0.00057 -0.00091 -0.00192 D35 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14151 D37 -3.14052 0.00000 0.00036 0.00058 0.00094 -3.13958 D38 0.00102 0.00000 0.00035 0.00057 0.00091 0.00193 D39 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D40 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 -3.14158 0.00000 0.00001 0.00001 0.00001 -3.14157 D43 3.14151 0.00000 -0.00001 -0.00001 -0.00002 3.14149 D44 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14153 D47 -3.14154 0.00000 0.00001 0.00001 0.00002 -3.14151 D48 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D51 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D54 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D55 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D56 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D57 0.00035 0.00000 0.00006 0.00006 0.00012 0.00047 D58 0.91113 0.00000 0.00011 0.00011 0.00022 0.91135 D59 -0.68676 0.00000 0.00021 0.00003 0.00024 -0.68651 D60 -0.00023 0.00000 0.00008 0.00005 0.00013 -0.00010 D61 0.68703 0.00000 -0.00004 -0.00001 -0.00005 0.68698 D62 -0.91086 0.00000 0.00006 0.00005 0.00011 -0.91075 D63 -0.00036 0.00000 -0.00006 -0.00006 -0.00012 -0.00047 D64 0.91002 0.00000 -0.00001 -0.00006 -0.00008 0.90994 D65 -0.68536 0.00000 -0.00002 -0.00001 -0.00002 -0.68538 D66 0.00023 0.00000 -0.00008 -0.00005 -0.00013 0.00010 D67 -0.91036 0.00000 -0.00014 -0.00005 -0.00019 -0.91056 D68 0.68526 0.00000 -0.00016 -0.00006 -0.00022 0.68504 D69 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D70 -0.95232 0.00000 -0.00015 -0.00013 -0.00028 -0.95260 D71 0.95115 0.00000 -0.00018 -0.00014 -0.00032 0.95083 D72 -0.00124 0.00000 -0.00035 -0.00025 -0.00060 -0.00183 D73 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00006 D74 0.32813 0.00000 -0.00104 0.00012 -0.00092 0.32721 D75 -0.31300 0.00000 0.00050 0.00006 0.00055 -0.31245 D76 0.01520 0.00001 -0.00053 0.00016 -0.00037 0.01483 D77 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00006 D78 -0.32877 0.00000 0.00095 0.00011 0.00105 -0.32771 D79 0.31278 0.00000 -0.00041 -0.00007 -0.00048 0.31230 D80 -0.01592 0.00000 0.00054 0.00003 0.00057 -0.01535 D81 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D82 -0.95079 0.00000 0.00016 0.00006 0.00022 -0.95057 D83 0.95246 0.00000 0.00014 0.00005 0.00019 0.95265 D84 0.00160 0.00000 0.00029 0.00013 0.00041 0.00202 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010639 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-2.760424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 20:24:08 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.016698 -0.002681 -0.257503 2 7 0 0.005465 -0.011668 2.122067 3 6 0 1.172831 -0.007635 2.819644 4 6 0 -1.168396 -0.018539 2.808601 5 6 0 1.208138 -0.010322 4.224449 6 6 0 -1.216821 -0.021606 4.213073 7 6 0 -0.007695 -0.017424 4.934134 8 1 0 2.086261 -0.002098 2.232675 9 1 0 -2.076315 -0.021497 2.213147 10 1 0 2.163031 -0.006890 4.740665 11 1 0 -2.176499 -0.027057 4.720318 12 1 0 -0.012757 -0.019620 6.020701 13 47 0 -0.005064 0.055169 -4.615231 14 47 0 -1.461504 1.400013 -2.359897 15 47 0 -1.430915 -1.379553 -2.394796 16 47 0 1.470837 -1.348210 -2.407864 17 47 0 1.442697 1.430703 -2.373160 18 47 0 0.024993 -2.723630 -4.457966 19 47 0 3.847863 0.072050 -2.873287 20 47 0 -0.033818 2.829711 -4.383559 21 47 0 -3.845343 -0.009952 -2.815420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379614 0.000000 3 C 3.287172 1.359917 0.000000 4 C 3.287202 1.359899 2.341278 0.000000 5 C 4.637616 2.422072 1.405251 2.766334 0.000000 6 C 4.637670 2.422063 2.766275 1.405310 2.425012 7 C 5.191716 2.812104 2.421737 2.421801 1.407819 8 H 3.237912 2.083756 1.085780 3.305261 2.176771 9 H 3.238081 2.083794 3.305296 1.085768 3.851375 10 H 5.439526 3.392959 2.161207 3.851157 1.085501 11 H 5.439615 3.392950 3.851097 2.161251 3.420808 12 H 6.278296 3.898684 3.413580 3.413662 2.171909 13 Ag 4.358166 6.737638 7.527865 7.514789 8.922785 14 Ag 2.927917 4.922687 5.979034 5.367642 7.243594 15 Ag 2.925642 4.933188 5.987657 5.384851 7.256294 16 Ag 2.923871 4.945092 5.404885 5.995422 6.771006 17 Ag 2.926442 4.934890 5.395077 5.980698 6.757219 18 Ag 5.004749 7.117018 7.852245 7.845042 9.173123 19 Ag 4.639584 6.302746 6.290597 7.579902 7.573163 20 Ag 5.004931 7.099165 7.835347 7.818373 9.149100 21 Ag 4.632316 6.261589 7.545596 6.228622 8.665877 6 7 8 9 10 6 C 0.000000 7 C 1.407811 0.000000 8 H 3.851326 3.418007 0.000000 9 H 2.176795 3.418037 4.162667 0.000000 10 H 3.420814 2.179357 2.509169 4.935647 0.000000 11 H 1.085499 2.179339 4.935597 2.509178 4.339624 12 H 2.171933 1.086580 4.330742 4.330790 2.524422 13 Ag 8.911409 9.549642 7.160359 7.136015 9.604024 14 Ag 6.729399 7.571366 5.970282 4.828190 8.095345 15 Ag 6.749355 7.589082 5.973391 4.847060 8.106507 16 Ag 7.267750 7.606707 4.870869 5.974629 7.306143 17 Ag 7.249876 7.589286 4.866293 5.960414 7.293288 18 Ag 9.166785 9.774260 7.511340 7.498050 9.826835 19 Ag 8.710701 8.707995 5.401814 7.808742 7.798536 20 Ag 9.134089 9.743011 7.502561 7.471125 9.804280 21 Ag 7.503931 8.647727 7.788918 5.330673 9.653754 11 12 13 14 15 11 H 0.000000 12 H 2.524446 0.000000 13 Ag 9.585112 10.636198 0.000000 14 Ag 7.257906 8.622566 3.002725 0.000000 15 Ag 7.280796 8.641827 3.003633 2.779954 0.000000 16 Ag 8.115386 8.660653 3.003370 4.019162 2.901951 17 Ag 8.095744 8.641682 3.002497 2.904394 4.019410 18 Ag 9.816260 10.821994 2.783409 4.859630 2.860573 19 Ag 9.693586 9.696175 4.228439 5.496948 5.495599 20 Ag 9.779201 10.787388 2.784345 2.859638 4.860551 21 Ag 7.718334 9.631502 4.241616 2.806811 2.807524 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779273 0.000000 18 Ag 2.860972 4.859505 0.000000 19 Ag 2.807848 2.807293 4.994133 0.000000 20 Ag 4.860286 2.859899 5.554151 4.995305 0.000000 21 Ag 5.497163 5.498586 5.004149 7.693861 5.005044 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107935 -0.052121 -0.019410 2 7 0 -4.487334 -0.083767 -0.014819 3 6 0 -5.163751 -1.263521 -0.018795 4 6 0 -5.194913 1.077514 -0.005784 5 6 0 -6.567685 -1.324160 -0.013895 6 6 0 -6.600024 1.100599 -0.000409 7 6 0 -7.299168 -0.121331 -0.004530 8 1 0 -4.560414 -2.166212 -0.025933 9 1 0 -4.615924 1.996021 -0.002813 10 1 0 -7.066601 -2.288205 -0.017322 11 1 0 -7.124483 2.050966 0.006837 12 1 0 -8.385644 -0.135869 -0.000527 13 47 0 2.248959 0.047740 0.014006 14 47 0 -0.024330 1.449510 1.386432 15 47 0 -0.005123 1.447734 -1.393455 16 47 0 0.060354 -1.453478 -1.391904 17 47 0 0.041382 -1.454140 1.387304 18 47 0 2.076031 0.043018 -2.764022 19 47 0 0.576774 -3.835987 0.001283 20 47 0 2.033017 0.044180 2.789963 21 47 0 0.379969 3.855355 -0.001602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762773 0.0696438 0.0565781 Leave Link 202 at Thu Jul 17 20:24:19 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2433353215 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 Thu Jul 17 20:24:30 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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 20:24:56 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 20:25:07 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 20:25:18 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575939325 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575939325 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.30D-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= 0.061 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=5.71D-04 OVMax= 7.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -1706.30576599635 Delta-E= -0.000006603093 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576599635 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.106D+01 Coeff: -0.603D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.00D-04 DE=-6.60D-06 OVMax= 2.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576604665 Delta-E= -0.000000050301 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576604665 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.587D+00 0.452D+00 Coeff: -0.395D-01 0.587D+00 0.452D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=4.98D-05 DE=-5.03D-08 OVMax= 1.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.10D+00 5.32D-01 E= -1706.30576609627 Delta-E= -0.000000049617 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576609627 IErMin= 4 ErrMin= 6.77D-06 ErrMax= 6.77D-06 EMaxC= 1.00D-01 BMatC= 8.85D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.152D+00 0.332D+00 0.529D+00 Coeff: -0.131D-01 0.152D+00 0.332D+00 0.529D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=3.45D-05 DE=-4.96D-08 OVMax= 6.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 1.00D+00 1.10D+00 5.69D-01 5.08D-01 E= -1706.30576611175 Delta-E= -0.000000015481 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576611175 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 8.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.138D-01 0.132D+00 0.267D+00 0.590D+00 Coeff: -0.250D-02 0.138D-01 0.132D+00 0.267D+00 0.590D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=9.94D-06 DE=-1.55D-08 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.10D+00 6.00D-01 5.44D-01 7.91D-01 E= -1706.30576611208 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576611208 IErMin= 6 ErrMin= 5.27D-07 ErrMax= 5.27D-07 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.133D-01 0.296D-01 0.818D-01 0.327D+00 0.574D+00 Coeff: 0.336D-03-0.133D-01 0.296D-01 0.818D-01 0.327D+00 0.574D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=2.76D-06 DE=-3.34D-10 OVMax= 5.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.46D-08 CP: 1.00D+00 1.10D+00 6.06D-01 5.59D-01 8.11D-01 CP: 7.05D-01 E= -1706.30576611276 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576611276 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 8.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.796D-02 0.455D-02 0.233D-01 0.128D+00 0.309D+00 Coeff-Com: 0.543D+00 Coeff: 0.351D-03-0.796D-02 0.455D-02 0.233D-01 0.128D+00 0.309D+00 Coeff: 0.543D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=7.27D-07 DE=-6.78D-10 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.10D+00 6.06D-01 5.63D-01 8.14D-01 CP: 7.57D-01 7.56D-01 E= -1706.30576611363 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576611363 IErMin= 8 ErrMin= 8.77D-08 ErrMax= 8.77D-08 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 8.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.241D-02-0.224D-02-0.155D-02 0.208D-01 0.828D-01 Coeff-Com: 0.313D+00 0.589D+00 Coeff: 0.146D-03-0.241D-02-0.224D-02-0.155D-02 0.208D-01 0.828D-01 Coeff: 0.313D+00 0.589D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=3.32D-07 DE=-8.73D-10 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.75D-09 CP: 1.00D+00 1.10D+00 6.05D-01 5.62D-01 8.22D-01 CP: 7.63D-01 8.32D-01 7.31D-01 E= -1706.30576611337 Delta-E= 0.000000000259 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576611363 IErMin= 9 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.494D-03-0.186D-02-0.463D-02-0.302D-02 0.122D-01 Coeff-Com: 0.126D+00 0.346D+00 0.525D+00 Coeff: 0.482D-04-0.494D-03-0.186D-02-0.463D-02-0.302D-02 0.122D-01 Coeff: 0.126D+00 0.346D+00 0.525D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=1.91D-07 DE= 2.59D-10 OVMax= 5.61D-07 SCF Done: E(RB+HF-LYP) = -1706.30576611 A.U. after 9 cycles Convg = 0.5351D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794662640D+02 PE=-1.014408068427D+04 EE= 4.434052116567D+03 Leave Link 502 at Thu Jul 17 20:31:19 2008, MaxMem= 1009254400 cpu: 1395.9 (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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 20:31:53 2008, MaxMem= 1009254400 cpu: 92.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 20:32:04 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 20:34:43 2008, MaxMem= 1009254400 cpu: 590.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.02157682D+00-4.92866357D-02 2.52725198D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000018700 0.000049730 0.000004066 2 7 -0.000012597 -0.000021557 -0.000019343 3 6 0.000006247 0.000001595 0.000015388 4 6 -0.000008022 -0.000001117 0.000013987 5 6 -0.000000541 0.000000099 -0.000007237 6 6 -0.000002449 -0.000000177 -0.000007999 7 6 -0.000001909 -0.000000766 0.000007733 8 1 -0.000002040 -0.000000885 0.000000524 9 1 0.000000622 -0.000001286 -0.000001146 10 1 -0.000002165 -0.000000422 0.000001047 11 1 -0.000001346 -0.000000768 -0.000000763 12 1 -0.000002290 -0.000000578 -0.000001548 13 47 0.000019582 0.000005220 0.000016507 14 47 0.000004661 -0.000013039 -0.000006612 15 47 -0.000016418 0.000002639 -0.000013202 16 47 0.000012111 0.000003598 -0.000004631 17 47 -0.000010187 -0.000020991 0.000004934 18 47 0.000003459 -0.000000691 0.000000190 19 47 -0.000017508 0.000002374 -0.000007808 20 47 0.000003578 -0.000002821 -0.000003118 21 47 0.000008511 -0.000000156 0.000009027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049730 RMS 0.000010748 Leave Link 716 at Thu Jul 17 20:34:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011419 RMS 0.000003049 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 56 Trust test=-4.12D-01 RLast= 1.45D-02 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00050 0.00153 0.00219 0.00376 0.00798 Eigenvalues --- 0.00936 0.01077 0.01540 0.01802 0.01866 Eigenvalues --- 0.01999 0.02000 0.02003 0.02007 0.02065 Eigenvalues --- 0.02136 0.02160 0.02350 0.02705 0.02996 Eigenvalues --- 0.03166 0.03222 0.03346 0.03833 0.05558 Eigenvalues --- 0.05766 0.05994 0.06276 0.06623 0.06850 Eigenvalues --- 0.07099 0.07706 0.08683 0.09082 0.09321 Eigenvalues --- 0.10417 0.12716 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16270 0.22000 0.22035 0.23157 Eigenvalues --- 0.24993 0.35038 0.35066 0.35201 0.35228 Eigenvalues --- 0.36283 0.40793 0.42024 0.44570 0.45483 Eigenvalues --- 0.53631 0.564391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08255396D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00643343 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49682 0.00000 0.00000 -0.00002 -0.00002 4.49680 R2 5.53296 0.00000 0.00000 -0.00154 -0.00154 5.53143 R3 5.52866 0.00001 0.00000 0.00210 0.00210 5.53076 R4 5.52531 0.00001 0.00000 0.00115 0.00115 5.52647 R5 5.53017 -0.00001 0.00000 -0.00140 -0.00139 5.52878 R6 2.56987 0.00001 0.00000 -0.00002 -0.00002 2.56985 R7 2.56984 0.00001 0.00000 -0.00002 -0.00002 2.56981 R8 2.65554 0.00000 0.00000 0.00000 0.00000 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65565 0.00000 0.00000 0.00001 0.00001 2.65567 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67433 0.00000 0.00000 0.00101 0.00101 5.67534 R18 5.67604 0.00000 0.00000 -0.00081 -0.00081 5.67524 R19 5.67555 0.00000 0.00000 -0.00132 -0.00131 5.67423 R20 5.67390 -0.00001 0.00000 0.00155 0.00155 5.67545 R21 5.25988 0.00000 0.00000 0.00078 0.00080 5.26068 R22 7.99059 -0.00001 0.00000 -0.00389 -0.00391 7.98668 R23 5.26165 0.00000 0.00000 -0.00059 -0.00057 5.26108 R24 8.01549 0.00000 0.00000 -0.00069 -0.00072 8.01478 R25 5.25335 0.00000 0.00000 0.00020 0.00022 5.25357 R26 5.48851 -0.00001 0.00000 -0.00212 -0.00214 5.48636 R27 5.40393 0.00000 0.00000 0.00090 0.00089 5.40482 R28 5.30410 0.00000 0.00000 0.00047 0.00048 5.30458 R29 5.48389 0.00001 0.00000 0.00154 0.00151 5.48540 R30 5.40570 0.00000 0.00000 -0.00067 -0.00068 5.40502 R31 5.30545 -0.00001 0.00000 -0.00064 -0.00064 5.30481 R32 5.25206 -0.00001 0.00000 0.00006 0.00008 5.25215 R33 5.40645 0.00000 0.00000 -0.00073 -0.00074 5.40571 R34 5.30606 -0.00001 0.00000 -0.00052 -0.00052 5.30555 R35 5.30501 0.00000 0.00000 0.00056 0.00057 5.30558 R36 5.40443 0.00000 0.00000 0.00113 0.00113 5.40555 A1 2.37095 0.00000 0.00000 0.00602 0.00599 2.37694 A2 2.38388 0.00000 0.00000 -0.00726 -0.00728 2.37660 A3 2.39801 0.00000 0.00000 -0.00586 -0.00589 2.39212 A4 2.38486 0.00001 0.00000 0.00739 0.00737 2.39223 A5 1.51423 0.00000 0.00000 -0.00016 -0.00016 1.51406 A6 1.51425 0.00000 0.00000 0.00005 0.00004 1.51429 A7 2.10468 0.00000 0.00000 -0.00003 -0.00003 2.10465 A8 2.10473 0.00000 0.00000 0.00002 0.00001 2.10475 A9 2.07377 -0.00001 0.00000 0.00002 0.00002 2.07379 A10 2.13454 0.00000 0.00000 0.00000 0.00000 2.13454 A11 2.03182 0.00000 0.00000 0.00000 0.00000 2.03182 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13447 0.00000 0.00000 -0.00001 -0.00001 2.13446 A14 2.03192 0.00000 0.00000 0.00001 0.00001 2.03193 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07402 0.00000 0.00000 -0.00001 -0.00001 2.07401 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11765 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 A23 2.10381 0.00000 0.00000 -0.00001 -0.00001 2.10380 A24 2.10386 0.00000 0.00000 0.00000 0.00000 2.10386 A25 1.46621 0.00000 0.00000 -0.00017 -0.00017 1.46604 A26 1.99318 0.00000 0.00000 -0.00013 -0.00013 1.99305 A27 1.70193 0.00000 0.00000 0.00009 0.00009 1.70202 A28 1.46631 0.00000 0.00000 0.00004 0.00004 1.46635 A29 1.70108 0.00000 0.00000 0.00096 0.00096 1.70204 A30 1.99278 0.00000 0.00000 0.00018 0.00018 1.99296 A31 1.99275 0.00000 0.00000 0.00013 0.00013 1.99288 A32 1.69701 0.00000 0.00000 0.00038 0.00038 1.69739 A33 1.99322 0.00000 0.00000 -0.00011 -0.00011 1.99311 A34 1.69788 0.00000 0.00000 -0.00037 -0.00038 1.69750 A35 1.54166 0.00000 0.00000 0.00014 0.00014 1.54181 A36 3.00176 0.00000 0.00000 0.00004 0.00004 3.00180 A37 1.54127 0.00000 0.00000 0.00019 0.00019 1.54146 A38 1.54195 0.00000 0.00000 -0.00004 -0.00005 1.54190 A39 2.27869 0.00000 0.00000 0.00069 0.00069 2.27938 A40 1.54144 0.00000 0.00000 -0.00017 -0.00017 1.54126 A41 1.65076 0.00000 0.00000 0.00019 0.00019 1.65096 A42 2.08932 0.00000 0.00000 0.00048 0.00049 2.08981 A43 1.88038 0.00000 0.00000 0.00042 0.00042 1.88080 A44 1.57030 0.00000 0.00000 0.00054 0.00054 1.57084 A45 2.07774 0.00000 0.00000 -0.00059 -0.00058 2.07716 A46 2.59407 0.00000 0.00000 0.00026 0.00026 2.59433 A47 2.16557 0.00000 0.00000 -0.00115 -0.00115 2.16442 A48 1.65125 0.00000 0.00000 -0.00015 -0.00015 1.65110 A49 2.09000 0.00000 0.00000 -0.00041 -0.00040 2.08960 A50 1.88114 0.00000 0.00000 -0.00023 -0.00023 1.88091 A51 1.57106 0.00000 0.00000 -0.00057 -0.00057 1.57049 A52 2.07653 0.00000 0.00000 0.00056 0.00057 2.07710 A53 2.59439 0.00000 0.00000 -0.00045 -0.00045 2.59393 A54 2.16380 0.00000 0.00000 0.00074 0.00074 2.16454 A55 1.65199 0.00000 0.00000 0.00013 0.00014 1.65212 A56 2.09083 0.00000 0.00000 -0.00009 -0.00008 2.09074 A57 1.88616 0.00000 0.00000 0.00055 0.00054 1.88670 A58 1.57141 0.00000 0.00000 -0.00013 -0.00013 1.57129 A59 2.59196 0.00000 0.00000 -0.00042 -0.00043 2.59153 A60 2.07661 0.00000 0.00000 0.00082 0.00083 2.07744 A61 2.15582 0.00000 0.00000 -0.00042 -0.00042 2.15540 A62 1.65138 0.00000 0.00000 0.00006 0.00006 1.65144 A63 1.88517 0.00000 0.00000 0.00093 0.00092 1.88610 A64 2.09005 0.00000 0.00000 0.00036 0.00037 2.09042 A65 1.57041 0.00000 0.00000 0.00015 0.00015 1.57056 A66 2.59135 0.00000 0.00000 -0.00049 -0.00050 2.59086 A67 2.07781 0.00000 0.00000 -0.00084 -0.00083 2.07698 A68 2.15777 0.00000 0.00000 -0.00207 -0.00207 2.15570 D1 -2.38288 -0.00001 0.00000 -0.00831 -0.00838 -2.39127 D2 0.75667 -0.00001 0.00000 -0.00563 -0.00570 0.75097 D3 2.38747 0.00000 0.00000 -0.00727 -0.00720 2.38027 D4 -0.75616 0.00000 0.00000 -0.00458 -0.00451 -0.76068 D5 0.75881 0.00001 0.00000 0.00769 0.00762 0.76643 D6 -2.38483 0.00001 0.00000 0.01037 0.01030 -2.37452 D7 -0.78302 0.00000 0.00000 0.00584 0.00590 -0.77711 D8 2.35654 0.00000 0.00000 0.00852 0.00859 2.36512 D9 3.14117 0.00001 0.00000 0.01118 0.01125 -3.13076 D10 2.20053 0.00001 0.00000 0.01158 0.01164 2.21217 D11 -1.47691 0.00001 0.00000 0.01079 0.01085 -1.46606 D12 -0.00048 0.00000 0.00000 0.00033 0.00033 -0.00015 D13 -0.94113 0.00000 0.00000 0.00073 0.00072 -0.94040 D14 1.66462 0.00000 0.00000 -0.00006 -0.00007 1.66455 D15 3.12183 0.00000 0.00000 0.00956 0.00949 3.13132 D16 -2.22145 0.00000 0.00000 0.00996 0.00990 -2.21156 D17 1.45711 0.00000 0.00000 0.00953 0.00947 1.46658 D18 0.00010 0.00000 0.00000 0.00040 0.00040 0.00050 D19 0.94001 0.00000 0.00000 0.00080 0.00080 0.94081 D20 -1.66461 0.00000 0.00000 0.00037 0.00038 -1.66424 D21 -3.14118 -0.00001 0.00000 -0.01150 -0.01143 3.13058 D22 2.20190 -0.00001 0.00000 -0.01205 -0.01198 2.18992 D23 -1.48268 -0.00001 0.00000 -0.01210 -0.01204 -1.49473 D24 0.00048 0.00000 0.00000 -0.00033 -0.00033 0.00015 D25 -0.93962 0.00000 0.00000 -0.00088 -0.00089 -0.94051 D26 1.65898 0.00000 0.00000 -0.00094 -0.00095 1.65803 D27 -3.12181 0.00000 0.00000 -0.00926 -0.00933 -3.13114 D28 1.50264 0.00000 0.00000 -0.00785 -0.00791 1.49473 D29 -2.18099 0.00000 0.00000 -0.00980 -0.00986 -2.19086 D30 -0.00010 0.00000 0.00000 -0.00040 -0.00040 -0.00050 D31 -1.65884 0.00000 0.00000 0.00101 0.00102 -1.65782 D32 0.94071 0.00000 0.00000 -0.00094 -0.00093 0.93978 D33 3.13959 0.00000 0.00000 0.00262 0.00262 -3.14098 D34 -0.00192 0.00000 0.00000 0.00256 0.00256 0.00064 D35 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D37 -3.13958 0.00000 0.00000 -0.00263 -0.00263 3.14098 D38 0.00193 0.00000 0.00000 -0.00255 -0.00255 -0.00062 D39 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D40 3.14152 0.00000 0.00000 0.00009 0.00009 -3.14158 D41 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D42 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D43 3.14149 0.00000 0.00000 0.00009 0.00009 3.14158 D44 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D47 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D48 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D51 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D55 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D56 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D57 0.00047 0.00000 0.00000 -0.00033 -0.00033 0.00015 D58 0.91135 0.00000 0.00000 -0.00046 -0.00046 0.91088 D59 -0.68651 0.00000 0.00000 -0.00064 -0.00064 -0.68716 D60 -0.00010 0.00000 0.00000 -0.00039 -0.00039 -0.00049 D61 0.68698 0.00000 0.00000 -0.00005 -0.00005 0.68693 D62 -0.91075 0.00000 0.00000 -0.00046 -0.00046 -0.91121 D63 -0.00047 0.00000 0.00000 0.00033 0.00033 -0.00015 D64 0.90994 0.00000 0.00000 0.00031 0.00030 0.91024 D65 -0.68538 0.00000 0.00000 0.00031 0.00031 -0.68508 D66 0.00010 0.00000 0.00000 0.00039 0.00039 0.00049 D67 -0.91056 0.00000 0.00000 0.00045 0.00046 -0.91010 D68 0.68504 0.00000 0.00000 0.00049 0.00049 0.68553 D69 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D70 -0.95260 0.00000 0.00000 0.00091 0.00091 -0.95169 D71 0.95083 0.00000 0.00000 0.00106 0.00106 0.95189 D72 -0.00183 0.00000 0.00000 0.00197 0.00197 0.00014 D73 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D74 0.32721 0.00000 0.00000 0.00218 0.00218 0.32940 D75 -0.31245 0.00000 0.00000 -0.00041 -0.00041 -0.31286 D76 0.01483 0.00001 0.00000 0.00177 0.00177 0.01660 D77 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D78 -0.32771 0.00000 0.00000 -0.00229 -0.00230 -0.33001 D79 0.31230 0.00000 0.00000 0.00009 0.00010 0.31240 D80 -0.01535 0.00000 0.00000 -0.00220 -0.00220 -0.01755 D81 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D82 -0.95057 0.00000 0.00000 -0.00080 -0.00080 -0.95137 D83 0.95265 0.00000 0.00000 -0.00069 -0.00069 0.95196 D84 0.00202 0.00000 0.00000 -0.00149 -0.00149 0.00053 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.032965 0.001800 NO RMS Displacement 0.006433 0.001200 NO Predicted change in Energy=-5.420442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 20:35:05 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.018147 0.014763 -0.257116 2 7 0 0.005884 -0.003435 2.122388 3 6 0 1.172968 -0.002969 2.820431 4 6 0 -1.168243 -0.015238 2.808377 5 6 0 1.207724 -0.014237 4.225208 6 6 0 -1.217226 -0.026944 4.212792 7 6 0 -0.008388 -0.026443 4.934344 8 1 0 2.086625 0.006652 2.233865 9 1 0 -2.075924 -0.015180 2.212553 10 1 0 2.162410 -0.013419 4.741818 11 1 0 -2.177100 -0.036141 4.719609 12 1 0 -0.013877 -0.035347 6.020875 13 47 0 -0.005439 0.046456 -4.615301 14 47 0 -1.460015 1.405315 -2.366463 15 47 0 -1.431299 -1.374534 -2.386635 16 47 0 1.471251 -1.343551 -2.400957 17 47 0 1.443051 1.435549 -2.380973 18 47 0 0.024165 -2.731757 -4.440993 19 47 0 3.847371 0.073737 -2.878259 20 47 0 -0.033592 2.822079 -4.400750 21 47 0 -3.844805 -0.006095 -2.814023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379606 0.000000 3 C 3.287129 1.359907 0.000000 4 C 3.287198 1.359887 2.341274 0.000000 5 C 4.637582 2.422063 1.405253 2.766338 0.000000 6 C 4.637668 2.422052 2.766274 1.405318 2.425015 7 C 5.191691 2.812086 2.421731 2.421802 1.407818 8 H 3.237847 2.083749 1.085781 3.305254 2.176775 9 H 3.238101 2.083793 3.305293 1.085767 3.851379 10 H 5.439485 3.392951 2.161211 3.851161 1.085501 11 H 5.439623 3.392941 3.851096 2.161259 3.420811 12 H 6.278273 3.898668 3.413575 3.413665 2.171906 13 Ag 4.358364 6.737883 7.528691 7.514447 8.923567 14 Ag 2.927104 4.927800 5.984958 5.374203 7.251350 15 Ag 2.926754 4.927139 5.981382 5.376340 7.247849 16 Ag 2.924480 4.940027 5.398984 5.989032 6.763327 17 Ag 2.925705 4.941293 5.403413 5.987736 6.767487 18 Ag 5.004821 7.107886 7.841831 7.832922 9.159081 19 Ag 4.640779 6.306303 6.295505 7.583016 7.578571 20 Ag 5.005337 7.108897 7.847428 7.830026 9.164753 21 Ag 4.632560 6.260669 7.544874 6.226994 8.664808 6 7 8 9 10 6 C 0.000000 7 C 1.407809 0.000000 8 H 3.851325 3.418005 0.000000 9 H 2.176799 3.418037 4.162660 0.000000 10 H 3.420817 2.179358 2.509177 4.935652 0.000000 11 H 1.085499 2.179339 4.935596 2.509185 4.339627 12 H 2.171931 1.086582 4.330741 4.330792 2.524420 13 Ag 8.911175 9.549923 7.161661 7.135145 9.605146 14 Ag 6.737722 7.580166 5.974774 4.833687 8.103235 15 Ag 6.739010 7.578836 5.969295 4.838999 8.098285 16 Ag 7.259686 7.598075 4.866550 5.969212 7.298369 17 Ag 7.259042 7.599865 4.873671 5.965591 7.304186 18 Ag 9.151232 9.757906 7.503756 7.487312 9.812516 19 Ag 8.714545 8.712846 5.407268 7.810871 7.804631 20 Ag 9.149372 9.760055 7.512660 7.480437 9.820846 21 Ag 7.502049 8.646138 7.788658 5.328742 9.652845 11 12 13 14 15 11 H 0.000000 12 H 2.524446 0.000000 13 Ag 9.584544 10.636494 0.000000 14 Ag 7.266665 8.632164 3.003258 0.000000 15 Ag 7.269540 8.630685 3.003206 2.780070 0.000000 16 Ag 8.106927 8.651258 3.002674 4.018678 2.902751 17 Ag 8.104914 8.653162 3.003319 2.903259 4.019762 18 Ag 9.799415 10.803831 2.783834 4.860229 2.860213 19 Ag 9.697110 9.701326 4.226370 5.495760 5.495775 20 Ag 9.795152 10.806273 2.784045 2.860109 4.860227 21 Ag 7.716072 9.629761 4.241237 2.807065 2.807186 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779315 0.000000 18 Ag 2.860580 4.860387 0.000000 19 Ag 2.807574 2.807594 4.992979 0.000000 20 Ag 4.859650 2.860496 5.554282 4.993319 0.000000 21 Ag 5.497260 5.497935 5.004517 7.692859 5.004159 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.108336 -0.057633 -0.000916 2 7 0 4.487682 -0.092782 -0.001418 3 6 0 5.162311 -1.273541 0.004360 4 6 0 5.196997 1.067450 -0.006735 5 6 0 6.566162 -1.336272 0.005010 6 6 0 6.602158 1.088449 -0.006483 7 6 0 7.299458 -0.134524 -0.000506 8 1 0 4.557603 -2.175334 0.008474 9 1 0 4.619392 1.986821 -0.011236 10 1 0 7.063628 -2.301061 0.009724 11 1 0 7.128054 2.038039 -0.010861 12 1 0 8.385920 -0.150679 -0.000140 13 47 0 -2.248628 0.052797 0.001179 14 47 0 0.017791 1.448635 -1.389700 15 47 0 0.019304 1.447744 1.390370 16 47 0 -0.053085 -1.454104 1.388584 17 47 0 -0.054789 -1.453717 -1.390731 18 47 0 -2.052710 0.047112 2.778104 19 47 0 -0.588957 -3.834064 -0.001057 20 47 0 -2.055784 0.049280 -2.776177 21 47 0 -0.370861 3.855702 0.001196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762886 0.0696341 0.0565799 Leave Link 202 at Thu Jul 17 20:35:16 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2412481887 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 Thu Jul 17 20:35:27 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 20:35:53 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 20:36:04 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.6026271279 Leave Link 401 at Thu Jul 17 20:36:31 2008, MaxMem= 1009254400 cpu: 68.1 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74090357377 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74090357377 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41958961570 Delta-E= -3.678686041934 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41958961570 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30451788159 Delta-E= 1.115071734108 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41958961570 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.24D-01 E= -1706.15960546360 Delta-E= -2.855087582001 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15960546360 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.472D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.336D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01276419037 Delta-E= 0.146841273221 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15960546360 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.74D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.02D-01 4.69D-01 E= -1706.28829264219 Delta-E= -0.275528451818 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28829264219 IErMin= 6 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.74D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 Coeff-Com: -0.143D-02-0.229D-02-0.900D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.589D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.846D-02 0.322D+00 0.179D+00 0.511D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361917818 Delta-E= -0.015326535989 Rises=F Damp=F DIIS: error= 4.56D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361917818 IErMin= 7 ErrMin= 4.56D-03 ErrMax= 4.56D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02 Coeff-Com: -0.308D-03-0.585D-03-0.921D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.691D-01 Coeff-En: 0.931D+00 Coeff: -0.294D-03-0.558D-03-0.879D-02 0.105D+00 0.456D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.55D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556563233 Delta-E= -0.001946454147 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556563233 IErMin= 8 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.263D-04 0.191D-03-0.375D-02 0.129D-01-0.211D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.567D-01 0.943D+00 Coeff: -0.259D-04 0.189D-03-0.370D-02 0.128D-01-0.208D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.08D-01 7.11D-01 6.63D-01 E= -1706.30575963497 Delta-E= -0.000194002643 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575963497 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.884D-04-0.145D-02 0.315D-02-0.279D-02 0.510D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.883D-04-0.145D-02 0.315D-02-0.278D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.05D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576510389 Delta-E= -0.000005468917 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576510389 IErMin=10 ErrMin= 8.11D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 7.81D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-05-0.164D-05-0.884D-04-0.961D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.705D-05-0.164D-05-0.884D-04-0.961D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576599142 Delta-E= -0.000000887527 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576599142 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-06-0.595D-05 0.357D-04-0.318D-03-0.417D-03 0.401D-03 Coeff-Com: 0.769D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.425D-06-0.595D-05 0.357D-04-0.318D-03-0.417D-03 0.401D-03 Coeff: 0.769D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.84D-05 DE=-8.88D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576606627 Delta-E= -0.000000074858 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576606627 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.448D-03 Coeff-Com: 0.829D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.448D-03 Coeff: 0.829D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.44D-05 DE=-7.49D-08 OVMax= 7.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.71D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576607514 Delta-E= -0.000000008863 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576607514 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-06-0.252D-06 0.556D-05-0.429D-04 0.570D-05-0.196D-03 Coeff-Com: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff-Com: 0.726D+00 Coeff: -0.173D-06-0.252D-06 0.556D-05-0.429D-04 0.570D-05-0.196D-03 Coeff: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff: 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.36D-06 DE=-8.86D-09 OVMax= 5.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576607478 Delta-E= 0.000000000354 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576607514 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-07 0.882D-07-0.511D-06 0.530D-05 0.995D-05-0.337D-04 Coeff-Com: -0.286D-03-0.707D-03-0.398D-02-0.856D-02-0.138D-01 0.162D-01 Coeff-Com: 0.351D+00 0.661D+00 Coeff: -0.559D-07 0.882D-07-0.511D-06 0.530D-05 0.995D-05-0.337D-04 Coeff: -0.286D-03-0.707D-03-0.398D-02-0.856D-02-0.138D-01 0.162D-01 Coeff: 0.351D+00 0.661D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.34D-06 DE= 3.54D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.50D-01 E= -1706.30576607257 Delta-E= 0.000000002211 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576607514 IErMin=15 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-07 0.101D-06-0.906D-06 0.792D-05 0.524D-05 0.118D-05 Coeff-Com: -0.950D-04-0.265D-03-0.185D-02-0.444D-02-0.108D-01-0.244D-01 Coeff-Com: 0.129D+00 0.380D+00 0.533D+00 Coeff: -0.473D-07 0.101D-06-0.906D-06 0.792D-05 0.524D-05 0.118D-05 Coeff: -0.950D-04-0.265D-03-0.185D-02-0.444D-02-0.108D-01-0.244D-01 Coeff: 0.129D+00 0.380D+00 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=1.56D-06 DE= 2.21D-09 OVMax= 7.47D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.05D+00 8.62D-01 E= -1706.30576607235 Delta-E= 0.000000000218 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576607514 IErMin=16 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-07 0.118D-07-0.373D-06 0.338D-05 0.257D-06 0.957D-05 Coeff-Com: 0.336D-04 0.680D-04 0.205D-03 0.144D-03-0.253D-02-0.231D-01 Coeff-Com: -0.220D-01 0.418D-01 0.299D+00 0.706D+00 Coeff: -0.161D-07 0.118D-07-0.373D-06 0.338D-05 0.257D-06 0.957D-05 Coeff: 0.336D-04 0.680D-04 0.205D-03 0.144D-03-0.253D-02-0.231D-01 Coeff: -0.220D-01 0.418D-01 0.299D+00 0.706D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=9.35D-07 DE= 2.18D-10 OVMax= 5.27D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.09D+00 1.06D+00 CP: 8.28D-01 E= -1706.30576607273 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576607514 IErMin=17 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D-01 BMatC= 5.20D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-08-0.180D-07-0.834D-07 0.108D-05-0.684D-06 0.583D-05 Coeff-Com: 0.376D-04 0.888D-04 0.473D-03 0.881D-03 0.612D-04-0.117D-01 Coeff-Com: -0.353D-01-0.315D-01 0.112D+00 0.467D+00 0.498D+00 Coeff: 0.200D-08-0.180D-07-0.834D-07 0.108D-05-0.684D-06 0.583D-05 Coeff: 0.376D-04 0.888D-04 0.473D-03 0.881D-03 0.612D-04-0.117D-01 Coeff: -0.353D-01-0.315D-01 0.112D+00 0.467D+00 0.498D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=2.30D-07 DE=-3.81D-10 OVMax= 1.47D-06 SCF Done: E(RB+HF-LYP) = -1706.30576607 A.U. after 17 cycles Convg = 0.8519D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795121726D+02 PE=-1.014407729851D+04 EE= 4.434050772075D+03 Leave Link 502 at Thu Jul 17 20:48:46 2008, MaxMem= 1009254400 cpu: 2884.6 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 20:49:20 2008, MaxMem= 1009254400 cpu: 92.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 20:49:31 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 20:52:09 2008, MaxMem= 1009254400 cpu: 588.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.02205507D+00-5.46467490D-02-2.29175778D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000021198 0.000018859 -0.000000315 2 7 -0.000014483 -0.000005554 -0.000031148 3 6 0.000012182 0.000004712 0.000024452 4 6 -0.000014423 0.000000919 0.000022684 5 6 0.000000095 0.000000225 -0.000011545 6 6 -0.000003363 0.000000323 -0.000012298 7 6 -0.000001968 -0.000001097 0.000011509 8 1 -0.000002642 -0.000001171 0.000000505 9 1 0.000000996 -0.000000951 -0.000001369 10 1 -0.000002491 -0.000000047 0.000001035 11 1 -0.000001427 -0.000000103 -0.000000907 12 1 -0.000002534 0.000000686 -0.000002317 13 47 0.000023086 0.000014173 0.000021459 14 47 0.000003355 -0.000012141 -0.000011778 15 47 -0.000017847 0.000008767 -0.000017612 16 47 0.000015315 0.000004765 -0.000010116 17 47 -0.000012008 -0.000027019 -0.000000704 18 47 0.000002954 0.000002791 0.000004804 19 47 -0.000014933 0.000002539 -0.000004556 20 47 0.000004338 -0.000008815 0.000004261 21 47 0.000004601 -0.000001861 0.000013954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031148 RMS 0.000011291 Leave Link 716 at Thu Jul 17 20:52:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017333 RMS 0.000003612 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 56 Trust test=-2.85D-01 RLast= 3.11D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00046 0.00140 0.00205 0.00377 0.00807 Eigenvalues --- 0.00822 0.01066 0.01464 0.01765 0.01869 Eigenvalues --- 0.02000 0.02000 0.02003 0.02007 0.02065 Eigenvalues --- 0.02136 0.02160 0.02326 0.02708 0.02996 Eigenvalues --- 0.03165 0.03221 0.03345 0.03886 0.05443 Eigenvalues --- 0.05738 0.06006 0.06263 0.06573 0.06849 Eigenvalues --- 0.07102 0.07703 0.08682 0.09053 0.09321 Eigenvalues --- 0.10417 0.12713 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16266 0.22000 0.22024 0.23071 Eigenvalues --- 0.24993 0.35038 0.35066 0.35201 0.35227 Eigenvalues --- 0.36281 0.40793 0.42018 0.44570 0.45462 Eigenvalues --- 0.53631 0.563611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.94566419D-08. Quartic linear search produced a step of -0.79923. Iteration 1 RMS(Cart)= 0.00367527 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49680 0.00000 -0.00002 0.00005 0.00004 4.49684 R2 5.53143 -0.00001 0.00092 -0.00014 0.00078 5.53220 R3 5.53076 0.00000 -0.00127 0.00058 -0.00069 5.53008 R4 5.52647 0.00001 -0.00077 0.00063 -0.00014 5.52633 R5 5.52878 -0.00001 0.00088 -0.00029 0.00059 5.52937 R6 2.56985 0.00002 0.00001 0.00003 0.00003 2.56989 R7 2.56981 0.00002 0.00001 0.00002 0.00003 2.56985 R8 2.65554 -0.00001 0.00000 -0.00002 -0.00002 2.65553 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65567 -0.00001 -0.00001 -0.00001 -0.00002 2.65565 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00001 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00001 0.00001 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05334 R17 5.67534 0.00000 -0.00053 -0.00014 -0.00067 5.67467 R18 5.67524 0.00000 0.00035 0.00032 0.00067 5.67591 R19 5.67423 -0.00001 0.00065 0.00025 0.00089 5.67513 R20 5.67545 -0.00001 -0.00080 -0.00024 -0.00104 5.67441 R21 5.26068 0.00000 -0.00030 -0.00030 -0.00060 5.26008 R22 7.98668 -0.00001 0.00170 0.00032 0.00202 7.98870 R23 5.26108 -0.00001 0.00030 0.00012 0.00042 5.26150 R24 8.01478 0.00001 -0.00029 0.00117 0.00088 8.01566 R25 5.25357 -0.00001 -0.00011 -0.00008 -0.00019 5.25338 R26 5.48636 0.00000 0.00116 0.00001 0.00117 5.48754 R27 5.40482 0.00000 -0.00057 0.00015 -0.00042 5.40440 R28 5.30458 0.00000 -0.00022 -0.00020 -0.00043 5.30416 R29 5.48540 0.00001 -0.00114 0.00069 -0.00045 5.48496 R30 5.40502 0.00000 0.00022 0.00027 0.00049 5.40551 R31 5.30481 -0.00001 0.00032 -0.00006 0.00026 5.30507 R32 5.25215 -0.00001 -0.00003 -0.00010 -0.00013 5.25202 R33 5.40571 0.00000 0.00025 0.00028 0.00053 5.40624 R34 5.30555 0.00000 0.00023 0.00002 0.00025 5.30580 R35 5.30558 -0.00001 -0.00027 -0.00023 -0.00050 5.30509 R36 5.40555 0.00000 -0.00071 0.00018 -0.00053 5.40503 A1 2.37694 0.00000 -0.00321 -0.00021 -0.00342 2.37353 A2 2.37660 0.00000 0.00407 -0.00020 0.00387 2.38048 A3 2.39212 0.00000 0.00319 0.00022 0.00341 2.39553 A4 2.39223 0.00000 -0.00409 0.00022 -0.00387 2.38836 A5 1.51406 0.00000 0.00007 -0.00002 0.00005 1.51412 A6 1.51429 0.00000 -0.00004 -0.00002 -0.00007 1.51422 A7 2.10465 0.00000 0.00002 0.00000 0.00002 2.10467 A8 2.10475 0.00001 -0.00001 0.00003 0.00002 2.10477 A9 2.07379 -0.00001 -0.00001 -0.00003 -0.00004 2.07375 A10 2.13454 0.00000 0.00000 0.00002 0.00002 2.13455 A11 2.03182 0.00000 0.00000 -0.00002 -0.00002 2.03180 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13446 0.00000 0.00000 0.00001 0.00002 2.13448 A14 2.03193 0.00000 -0.00001 -0.00002 -0.00002 2.03191 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07401 0.00000 0.00000 0.00001 0.00001 2.07403 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 -0.00001 -0.00001 2.11765 A19 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 -0.00001 -0.00001 2.11763 A22 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 A23 2.10380 0.00000 0.00000 0.00001 0.00001 2.10381 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10386 A25 1.46604 0.00000 0.00007 0.00005 0.00012 1.46616 A26 1.99305 0.00000 0.00005 0.00002 0.00006 1.99311 A27 1.70202 0.00000 0.00001 -0.00004 -0.00003 1.70199 A28 1.46635 0.00000 -0.00004 0.00001 -0.00002 1.46633 A29 1.70204 0.00000 -0.00051 0.00002 -0.00048 1.70156 A30 1.99296 0.00000 -0.00011 0.00001 -0.00011 1.99285 A31 1.99288 0.00000 -0.00009 0.00004 -0.00005 1.99283 A32 1.69739 0.00000 -0.00015 -0.00011 -0.00026 1.69713 A33 1.99311 0.00000 0.00003 0.00004 0.00006 1.99318 A34 1.69750 0.00000 0.00030 -0.00017 0.00013 1.69763 A35 1.54181 0.00000 -0.00012 0.00009 -0.00003 1.54177 A36 3.00180 0.00000 -0.00008 0.00008 0.00000 3.00180 A37 1.54146 0.00000 -0.00013 0.00002 -0.00011 1.54135 A38 1.54190 0.00000 0.00004 -0.00003 0.00002 1.54192 A39 2.27938 0.00000 -0.00022 -0.00023 -0.00045 2.27893 A40 1.54126 0.00000 0.00012 -0.00004 0.00008 1.54134 A41 1.65096 0.00000 -0.00011 0.00010 -0.00002 1.65094 A42 2.08981 0.00000 -0.00026 -0.00003 -0.00029 2.08952 A43 1.88080 0.00000 -0.00015 -0.00008 -0.00023 1.88056 A44 1.57084 0.00000 -0.00032 0.00004 -0.00028 1.57057 A45 2.07716 0.00000 0.00030 0.00012 0.00042 2.07758 A46 2.59433 0.00000 -0.00024 0.00018 -0.00006 2.59426 A47 2.16442 0.00000 0.00045 0.00036 0.00081 2.16523 A48 1.65110 0.00000 0.00013 -0.00013 0.00000 1.65110 A49 2.08960 0.00000 0.00025 -0.00004 0.00021 2.08981 A50 1.88091 0.00000 0.00028 -0.00030 -0.00003 1.88088 A51 1.57049 0.00000 0.00033 -0.00005 0.00029 1.57078 A52 2.07710 0.00000 -0.00024 -0.00018 -0.00042 2.07668 A53 2.59393 0.00000 0.00021 0.00005 0.00026 2.59419 A54 2.16454 0.00000 -0.00058 0.00028 -0.00030 2.16424 A55 1.65212 0.00000 -0.00002 -0.00013 -0.00015 1.65197 A56 2.09074 0.00000 0.00008 -0.00006 0.00002 2.09077 A57 1.88670 0.00000 -0.00018 -0.00020 -0.00038 1.88632 A58 1.57129 0.00000 0.00010 -0.00008 0.00002 1.57131 A59 2.59153 0.00000 0.00023 -0.00008 0.00015 2.59169 A60 2.07744 0.00000 -0.00038 -0.00019 -0.00057 2.07687 A61 2.15540 0.00000 0.00011 0.00010 0.00021 2.15561 A62 1.65144 0.00000 -0.00005 0.00014 0.00009 1.65153 A63 1.88610 0.00000 -0.00048 0.00010 -0.00038 1.88572 A64 2.09042 0.00000 -0.00020 0.00001 -0.00019 2.09022 A65 1.57056 0.00000 -0.00012 0.00009 -0.00003 1.57053 A66 2.59086 0.00000 0.00017 0.00016 0.00033 2.59119 A67 2.07698 0.00000 0.00043 0.00013 0.00056 2.07754 A68 2.15570 0.00000 0.00103 0.00010 0.00113 2.15683 D1 -2.39127 0.00000 0.00434 0.00064 0.00499 -2.38628 D2 0.75097 0.00000 0.00295 0.00028 0.00323 0.75420 D3 2.38027 0.00000 0.00352 0.00114 0.00465 2.38493 D4 -0.76068 0.00000 0.00212 0.00078 0.00289 -0.75778 D5 0.76643 0.00000 -0.00454 0.00109 -0.00345 0.76298 D6 -2.37452 0.00000 -0.00594 0.00072 -0.00521 -2.37973 D7 -0.77711 0.00000 -0.00353 0.00073 -0.00281 -0.77993 D8 2.36512 0.00000 -0.00493 0.00036 -0.00457 2.36055 D9 -3.13076 0.00000 -0.00624 0.00019 -0.00605 -3.13681 D10 2.21217 0.00000 -0.00645 0.00009 -0.00637 2.20581 D11 -1.46606 0.00001 -0.00622 0.00062 -0.00561 -1.47167 D12 -0.00015 0.00000 -0.00017 -0.00011 -0.00028 -0.00043 D13 -0.94040 0.00000 -0.00038 -0.00021 -0.00059 -0.94099 D14 1.66455 0.00000 -0.00015 0.00032 0.00017 1.66472 D15 3.13132 0.00000 -0.00510 -0.00036 -0.00545 3.12587 D16 -2.21156 0.00000 -0.00523 -0.00057 -0.00580 -2.21736 D17 1.46658 -0.00001 -0.00495 -0.00055 -0.00550 1.46108 D18 0.00050 0.00000 -0.00021 -0.00008 -0.00029 0.00021 D19 0.94081 0.00000 -0.00035 -0.00029 -0.00064 0.94017 D20 -1.66424 0.00000 -0.00007 -0.00027 -0.00034 -1.66458 D21 3.13058 0.00000 0.00632 -0.00020 0.00611 3.13669 D22 2.18992 0.00000 0.00654 0.00000 0.00653 2.19645 D23 -1.49473 0.00000 0.00659 -0.00024 0.00635 -1.48838 D24 0.00015 0.00000 0.00017 0.00011 0.00028 0.00043 D25 -0.94051 0.00000 0.00039 0.00031 0.00070 -0.93981 D26 1.65803 0.00000 0.00044 0.00008 0.00051 1.65854 D27 -3.13114 0.00000 0.00503 0.00037 0.00540 -3.12574 D28 1.49473 0.00000 0.00440 0.00012 0.00453 1.49926 D29 -2.19086 0.00001 0.00531 0.00050 0.00581 -2.18505 D30 -0.00050 0.00000 0.00021 0.00008 0.00029 -0.00021 D31 -1.65782 0.00000 -0.00041 -0.00017 -0.00058 -1.65840 D32 0.93978 0.00000 0.00049 0.00021 0.00070 0.94048 D33 -3.14098 0.00000 -0.00135 -0.00036 -0.00171 3.14050 D34 0.00064 0.00000 -0.00131 -0.00037 -0.00168 -0.00105 D35 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 D36 -3.14159 0.00000 0.00006 -0.00002 0.00004 -3.14155 D37 3.14098 0.00000 0.00135 0.00036 0.00172 -3.14049 D38 -0.00062 0.00000 0.00131 0.00037 0.00168 0.00106 D39 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 D40 -3.14158 0.00000 -0.00006 0.00002 -0.00004 3.14156 D41 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D42 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D43 3.14158 0.00000 -0.00005 0.00001 -0.00004 3.14154 D44 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00004 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D47 3.14159 0.00000 0.00005 -0.00001 0.00004 -3.14156 D48 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 3.14157 0.00000 0.00004 0.00000 0.00004 -3.14158 D51 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14159 D52 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14158 D55 -3.14159 0.00000 0.00003 -0.00001 0.00002 -3.14156 D56 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D57 0.00015 0.00000 0.00017 0.00011 0.00027 0.00042 D58 0.91088 0.00000 0.00019 0.00020 0.00039 0.91128 D59 -0.68716 0.00000 0.00032 0.00011 0.00043 -0.68673 D60 -0.00049 0.00000 0.00021 0.00007 0.00028 -0.00021 D61 0.68693 0.00000 0.00008 -0.00002 0.00006 0.68700 D62 -0.91121 0.00000 0.00028 0.00000 0.00028 -0.91093 D63 -0.00015 0.00000 -0.00017 -0.00011 -0.00027 -0.00042 D64 0.91024 0.00000 -0.00018 -0.00005 -0.00023 0.91002 D65 -0.68508 0.00000 -0.00023 0.00004 -0.00019 -0.68527 D66 0.00049 0.00000 -0.00021 -0.00007 -0.00028 0.00021 D67 -0.91010 0.00000 -0.00021 -0.00012 -0.00033 -0.91043 D68 0.68553 0.00000 -0.00022 -0.00018 -0.00039 0.68513 D69 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00005 D70 -0.95169 0.00000 -0.00050 -0.00001 -0.00051 -0.95220 D71 0.95189 0.00000 -0.00059 -0.00001 -0.00061 0.95129 D72 0.00014 0.00000 -0.00110 0.00000 -0.00110 -0.00096 D73 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00005 D74 0.32940 0.00000 -0.00101 -0.00007 -0.00108 0.32831 D75 -0.31286 0.00000 -0.00011 0.00062 0.00050 -0.31236 D76 0.01660 0.00001 -0.00112 0.00052 -0.00060 0.01600 D77 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00005 D78 -0.33001 0.00000 0.00099 0.00030 0.00129 -0.32872 D79 0.31240 0.00000 0.00030 -0.00062 -0.00031 0.31209 D80 -0.01755 0.00000 0.00130 -0.00034 0.00096 -0.01659 D81 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00005 D82 -0.95137 0.00000 0.00047 -0.00004 0.00042 -0.95095 D83 0.95196 0.00000 0.00040 -0.00006 0.00034 0.95230 D84 0.00053 0.00000 0.00086 -0.00008 0.00078 0.00130 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.018761 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-1.809079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 20:52:31 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017695 0.004993 -0.257316 2 7 0 0.005756 -0.008244 2.122242 3 6 0 1.172928 -0.005332 2.820166 4 6 0 -1.168287 -0.017551 2.808449 5 6 0 1.207853 -0.011604 4.224962 6 6 0 -1.217092 -0.024254 4.212893 7 6 0 -0.008168 -0.021228 4.934300 8 1 0 2.086512 0.002198 2.233460 9 1 0 -2.076042 -0.019541 2.212742 10 1 0 2.162603 -0.008964 4.741447 11 1 0 -2.176904 -0.031581 4.719860 12 1 0 -0.013522 -0.026232 6.020854 13 47 0 -0.005319 0.051457 -4.615370 14 47 0 -1.460567 1.402365 -2.362653 15 47 0 -1.431239 -1.377302 -2.391235 16 47 0 1.471079 -1.346480 -2.405186 17 47 0 1.443122 1.432482 -2.376753 18 47 0 0.024168 -2.727038 -4.450921 19 47 0 3.847688 0.072393 -2.876082 20 47 0 -0.033479 2.826525 -4.390986 21 47 0 -3.845099 -0.007799 -2.814084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379625 0.000000 3 C 3.287182 1.359925 0.000000 4 C 3.287244 1.359905 2.341277 0.000000 5 C 4.637625 2.422082 1.405245 2.766332 0.000000 6 C 4.637706 2.422072 2.766269 1.405308 2.425009 7 C 5.191747 2.812122 2.421736 2.421805 1.407821 8 H 3.237897 2.083753 1.085779 3.305257 2.176767 9 H 3.238135 2.083795 3.305295 1.085766 3.851372 10 H 5.439527 3.392967 2.161202 3.851154 1.085500 11 H 5.439657 3.392958 3.851091 2.161249 3.420804 12 H 6.278325 3.898701 3.413577 3.413665 2.171912 13 Ag 4.358363 6.737886 7.528525 7.514675 8.923410 14 Ag 2.927516 4.924856 5.981514 5.370464 7.246823 15 Ag 2.926390 4.930593 5.985205 5.380964 7.252862 16 Ag 2.924406 4.943243 5.402950 5.992853 6.768312 17 Ag 2.926018 4.937882 5.398914 5.984010 6.761906 18 Ag 5.005034 7.113273 7.848314 7.839752 9.167641 19 Ag 4.640186 6.304776 6.293459 7.581688 7.576319 20 Ag 5.005086 7.103492 7.840634 7.823581 9.155896 21 Ag 4.632321 6.260702 7.544890 6.227221 8.664901 6 7 8 9 10 6 C 0.000000 7 C 1.407813 0.000000 8 H 3.851319 3.418007 0.000000 9 H 2.176791 3.418039 4.162663 0.000000 10 H 3.420811 2.179355 2.509166 4.935643 0.000000 11 H 1.085499 2.179337 4.935589 2.509174 4.339620 12 H 2.171937 1.086578 4.330740 4.330791 2.524422 13 Ag 8.911361 9.549948 7.161331 7.135548 9.604872 14 Ag 6.732928 7.575065 5.972143 4.830617 8.098608 15 Ag 6.744709 7.584691 5.972051 4.843128 8.103283 16 Ag 7.264538 7.603454 4.869777 5.972277 7.303528 17 Ag 7.254119 7.594144 4.869674 5.962915 7.298232 18 Ag 9.160100 9.767540 7.508857 7.493052 9.821428 19 Ag 8.712916 8.710825 5.405006 7.809940 7.802107 20 Ag 9.140821 9.750451 7.506961 7.475385 9.811427 21 Ag 7.502339 8.646368 7.788569 5.329041 9.652903 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584842 10.636511 0.000000 14 Ag 7.261634 8.626588 3.002904 0.000000 15 Ag 7.275620 8.637045 3.003562 2.779969 0.000000 16 Ag 8.111905 8.657092 3.003147 4.019018 2.902516 17 Ag 8.099999 8.646934 3.002768 2.903879 4.019584 18 Ag 9.808844 10.814520 2.783514 4.859760 2.860473 19 Ag 9.695610 9.699183 4.227437 5.496363 5.495796 20 Ag 9.786242 10.795602 2.784267 2.859886 4.860546 21 Ag 7.716459 9.630028 4.241704 2.806839 2.807322 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779248 0.000000 18 Ag 2.860861 4.859754 0.000000 19 Ag 2.807707 2.807331 4.993620 0.000000 20 Ag 4.860151 2.860217 5.554186 4.994360 0.000000 21 Ag 5.497364 5.498268 5.004470 7.693454 5.004844 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108168 -0.055725 -0.010547 2 7 0 -4.487550 -0.089634 -0.008049 3 6 0 -5.162834 -1.270045 -0.012308 4 6 0 -5.196283 1.070965 -0.001033 5 6 0 -6.566708 -1.332043 -0.009713 6 6 0 -6.601419 1.092689 0.001972 7 6 0 -7.299378 -0.129919 -0.002440 8 1 0 -4.558608 -2.172153 -0.017825 9 1 0 -4.618192 1.990035 0.002207 10 1 0 -7.064684 -2.296574 -0.013296 11 1 0 -7.126811 2.042551 0.007634 12 1 0 -8.385843 -0.145510 -0.000260 13 47 0 2.248850 0.051027 0.007549 14 47 0 -0.022295 1.448978 1.387792 15 47 0 -0.011930 1.447837 -1.392158 16 47 0 0.058111 -1.453833 -1.390648 17 47 0 0.047917 -1.454052 1.388582 18 47 0 2.066234 0.045985 -2.769963 19 47 0 0.584256 -3.834884 0.001108 20 47 0 2.042714 0.047264 2.784173 21 47 0 0.373602 3.855685 -0.001227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762820 0.0696375 0.0565771 Leave Link 202 at Thu Jul 17 20:52:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2116458436 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 Thu Jul 17 20:52:53 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 20:53:19 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 20:53:30 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 20:53:41 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74071978794 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74071978794 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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= 0.453 Goal= None Shift= 0.000 GapD= 0.453 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.77D-02 MaxDP=1.19D+00 OVMax= 4.02D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.11D-03 CP: 9.53D-01 E= -1702.11415972509 Delta-E= -1.373439937155 Rises=F Damp=T DIIS: error= 1.13D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1702.11415972509 IErMin= 2 ErrMin= 1.13D-01 ErrMax= 1.13D-01 EMaxC= 1.00D-01 BMatC= 9.24D-01 BMatP= 1.72D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.191D+01 0.291D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.22D-02 MaxDP=8.38D-01 DE=-1.37D+00 OVMax= 1.68D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-03 CP: 8.17D-01 3.00D+00 E= -1706.19946647371 Delta-E= -4.085306748619 Rises=F Damp=F DIIS: error= 1.58D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.19946647371 IErMin= 3 ErrMin= 1.58D-02 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 5.95D-02 BMatP= 9.24D-01 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.428D+00-0.538D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.361D+00-0.453D+00 0.109D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.53D-03 MaxDP=1.06D-01 DE=-4.09D+00 OVMax= 2.28D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.02D-03 CP: 8.18D-01 3.00D+00 1.41D+00 E= -1706.20256285657 Delta-E= -0.003096382863 Rises=F Damp=F DIIS: error= 1.74D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.20256285657 IErMin= 3 ErrMin= 1.58D-02 ErrMax= 1.74D-02 EMaxC= 1.00D-01 BMatC= 5.64D-02 BMatP= 5.95D-02 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: -0.417D-01 0.457D-01 0.476D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.344D-01 0.378D-01 0.479D+00 0.518D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.61D-03 MaxDP=7.37D-02 DE=-3.10D-03 OVMax= 1.56D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-03 CP: 8.17D-01 3.00D+00 1.22D+00 4.76D-01 E= -1706.28879018606 Delta-E= -0.086227329489 Rises=F Damp=F DIIS: error= 1.25D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.28879018606 IErMin= 5 ErrMin= 1.25D-02 ErrMax= 1.25D-02 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.64D-02 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: -0.603D-01 0.696D-01 0.240D+00 0.350D+00 0.400D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.527D-01 0.609D-01 0.210D+00 0.320D+00 0.462D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.83D-04 MaxDP=4.04D-02 DE=-8.62D-02 OVMax= 5.03D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.50D-04 CP: 8.16D-01 3.00D+00 1.25D+00 5.45D-01 4.89D-01 E= -1706.30334260367 Delta-E= -0.014552417611 Rises=F Damp=F DIIS: error= 5.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30334260367 IErMin= 6 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.990D-02-0.176D-01 0.784D-01 0.105D+00 0.288D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: 0.939D-02-0.167D-01 0.743D-01 0.992D-01 0.281D+00 0.553D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=1.20D-02 DE=-1.46D-02 OVMax= 2.11D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-04 CP: 8.16D-01 3.00D+00 1.26D+00 5.48D-01 6.10D-01 CP: 5.74D-01 E= -1706.30552492570 Delta-E= -0.002182322030 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30552492570 IErMin= 7 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.549D-02-0.850D-02 0.157D-01 0.231D-01 0.131D+00 0.345D+00 Coeff-Com: 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.627D-01 Coeff-En: 0.937D+00 Coeff: 0.543D-02-0.841D-02 0.155D-01 0.228D-01 0.129D+00 0.342D+00 Coeff: 0.493D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=4.53D-03 DE=-2.18D-03 OVMax= 7.34D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.83D-05 CP: 8.16D-01 3.00D+00 1.25D+00 5.42D-01 5.85D-01 CP: 6.91D-01 5.69D-01 E= -1706.30575093138 Delta-E= -0.000226005682 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30575093138 IErMin= 8 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.700D-03-0.122D-02 0.192D-02 0.414D-02 0.466D-01 0.128D+00 Coeff-Com: 0.255D+00 0.565D+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: 0.698D-03-0.122D-02 0.191D-02 0.413D-02 0.465D-01 0.128D+00 Coeff: 0.254D+00 0.566D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=1.01D-03 DE=-2.26D-04 OVMax= 2.27D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.70D-01 6.48D-01 7.65D-01 E= -1706.30576401172 Delta-E= -0.000013080331 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576401172 IErMin= 9 ErrMin= 6.66D-05 ErrMax= 6.66D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.106D-03-0.806D-03-0.112D-02 0.481D-02 0.151D-01 Coeff-Com: 0.618D-01 0.325D+00 0.596D+00 Coeff: -0.814D-04 0.106D-03-0.806D-03-0.112D-02 0.481D-02 0.151D-01 Coeff: 0.618D-01 0.325D+00 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=2.68D-04 DE=-1.31D-05 OVMax= 1.11D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.74D-06 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.78D-01 6.36D-01 8.59D-01 7.89D-01 E= -1706.30576597636 Delta-E= -0.000001964648 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576597636 IErMin=10 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.216D-03-0.523D-03-0.716D-03-0.449D-03 0.106D-02 Coeff-Com: 0.143D-01 0.103D+00 0.254D+00 0.629D+00 Coeff: -0.149D-03 0.216D-03-0.523D-03-0.716D-03-0.449D-03 0.106D-02 Coeff: 0.143D-01 0.103D+00 0.254D+00 0.629D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=6.45D-05 DE=-1.96D-06 OVMax= 3.98D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 8.16D-01 3.00D+00 1.25D+00 5.41D-01 5.96D-01 CP: 6.78D-01 6.43D-01 8.68D-01 8.55D-01 9.97D-01 E= -1706.30576609508 Delta-E= -0.000000118719 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576609508 IErMin=11 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-04 0.716D-04-0.909D-04-0.192D-03-0.133D-02-0.265D-02 Coeff-Com: -0.472D-02-0.627D-02 0.288D-01 0.321D+00 0.665D+00 Coeff: -0.484D-04 0.716D-04-0.909D-04-0.192D-03-0.133D-02-0.265D-02 Coeff: -0.472D-02-0.627D-02 0.288D-01 0.321D+00 0.665D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.99D-05 DE=-1.19D-07 OVMax= 2.76D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.41D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.79D-01 8.86D-01 1.12D+00 CP: 1.12D+00 E= -1706.30576612125 Delta-E= -0.000000026168 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576612125 IErMin=12 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.186D-04 0.210D-04-0.187D-04-0.500D-03-0.125D-02 Coeff-Com: -0.351D-02-0.140D-01-0.165D-01 0.650D-01 0.298D+00 0.673D+00 Coeff: 0.143D-04-0.186D-04 0.210D-04-0.187D-04-0.500D-03-0.125D-02 Coeff: -0.351D-02-0.140D-01-0.165D-01 0.650D-01 0.298D+00 0.673D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.83D-05 DE=-2.62D-08 OVMax= 1.27D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.83D-01 9.01D-01 1.17D+00 CP: 1.23D+00 9.94D-01 E= -1706.30576612406 Delta-E= -0.000000002812 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576612406 IErMin=13 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-05-0.855D-05 0.175D-04 0.285D-04 0.347D-04-0.618D-04 Coeff-Com: -0.428D-03-0.392D-02-0.110D-01-0.335D-01-0.125D-01 0.257D+00 Coeff-Com: 0.804D+00 Coeff: 0.610D-05-0.855D-05 0.175D-04 0.285D-04 0.347D-04-0.618D-04 Coeff: -0.428D-03-0.392D-02-0.110D-01-0.335D-01-0.125D-01 0.257D+00 Coeff: 0.804D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=9.70D-06 DE=-2.81D-09 OVMax= 6.63D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.07D-01 1.20D+00 CP: 1.29D+00 1.08D+00 9.16D-01 E= -1706.30576612476 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.30576612476 IErMin=14 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-06-0.134D-05 0.936D-05 0.208D-04 0.597D-04 0.610D-04 Coeff-Com: -0.104D-04-0.145D-02-0.575D-02-0.265D-01-0.308D-01 0.114D+00 Coeff-Com: 0.502D+00 0.449D+00 Coeff: 0.787D-06-0.134D-05 0.936D-05 0.208D-04 0.597D-04 0.610D-04 Coeff: -0.104D-04-0.145D-02-0.575D-02-0.265D-01-0.308D-01 0.114D+00 Coeff: 0.502D+00 0.449D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=2.93D-06 DE=-6.95D-10 OVMax= 1.18D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.08D-01 1.20D+00 CP: 1.30D+00 1.10D+00 1.03D+00 5.76D-01 E= -1706.30576612632 Delta-E= -0.000000001560 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.30576612632 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 5.95D-12 BMatP= 4.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.149D-05 0.204D-05 0.661D-05 0.349D-04 0.723D-04 Coeff-Com: 0.135D-03 0.200D-03-0.722D-03-0.968D-02-0.193D-01 0.643D-02 Coeff-Com: 0.116D+00 0.271D+00 0.635D+00 Coeff: -0.121D-05 0.149D-05 0.204D-05 0.661D-05 0.349D-04 0.723D-04 Coeff: 0.135D-03 0.200D-03-0.722D-03-0.968D-02-0.193D-01 0.643D-02 Coeff: 0.116D+00 0.271D+00 0.635D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=9.14D-07 DE=-1.56D-09 OVMax= 6.06D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.08D-01 1.20D+00 CP: 1.31D+00 1.12D+00 1.03D+00 7.00D-01 7.14D-01 E= -1706.30576612157 Delta-E= 0.000000004751 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1706.30576612632 IErMin=16 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 5.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-07-0.722D-08 0.528D-06 0.977D-06 0.124D-04 0.315D-04 Coeff-Com: 0.748D-04 0.269D-03 0.213D-03-0.271D-02-0.712D-02-0.635D-02 Coeff-Com: 0.141D-01 0.909D-01 0.322D+00 0.589D+00 Coeff: -0.344D-07-0.722D-08 0.528D-06 0.977D-06 0.124D-04 0.315D-04 Coeff: 0.748D-04 0.269D-03 0.213D-03-0.271D-02-0.712D-02-0.635D-02 Coeff: 0.141D-01 0.909D-01 0.322D+00 0.589D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.95D-09 MaxDP=3.37D-07 DE= 4.75D-09 OVMax= 1.17D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 6.19D-09 CP: 8.16D-01 3.00D+00 1.25D+00 5.40D-01 5.96D-01 CP: 6.79D-01 6.44D-01 8.85D-01 9.08D-01 1.20D+00 CP: 1.31D+00 1.12D+00 1.04D+00 7.03D-01 7.93D-01 CP: 8.01D-01 E= -1706.30576612228 Delta-E= -0.000000000714 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1706.30576612632 IErMin=17 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 6.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-06-0.178D-06-0.337D-09-0.543D-06 0.137D-05 0.603D-05 Coeff-Com: 0.198D-04 0.114D-03 0.223D-03-0.225D-04-0.813D-03-0.460D-02 Coeff-Com: -0.102D-01 0.966D-02 0.865D-01 0.351D+00 0.568D+00 Coeff: 0.127D-06-0.178D-06-0.337D-09-0.543D-06 0.137D-05 0.603D-05 Coeff: 0.198D-04 0.114D-03 0.223D-03-0.225D-04-0.813D-03-0.460D-02 Coeff: -0.102D-01 0.966D-02 0.865D-01 0.351D+00 0.568D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=1.13D-07 DE=-7.14D-10 OVMax= 3.85D-07 SCF Done: E(RB+HF-LYP) = -1706.30576612 A.U. after 17 cycles Convg = 0.4382D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794497480D+02 PE=-1.014401788847D+04 EE= 4.434021026760D+03 Leave Link 502 at Thu Jul 17 21:05:43 2008, MaxMem= 1009254400 cpu: 2832.4 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 21:06:16 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 21:06:26 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 21:09:04 2008, MaxMem= 1009254400 cpu: 584.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02181723D+00-5.27744727D-02 1.36458399D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000020502 0.000026918 -0.000007174 2 7 -0.000013443 -0.000011065 -0.000009579 3 6 0.000002504 0.000001393 0.000007145 4 6 -0.000004696 -0.000001504 0.000005514 5 6 -0.000002016 -0.000000010 -0.000001966 6 6 -0.000001182 -0.000000059 -0.000002788 7 6 -0.000001994 -0.000000680 0.000002102 8 1 -0.000001208 -0.000000549 0.000000533 9 1 -0.000000263 -0.000000652 -0.000001251 10 1 -0.000001763 -0.000000181 0.000000819 11 1 -0.000001986 -0.000000432 -0.000001119 12 1 -0.000002444 -0.000000193 -0.000000434 13 47 0.000021248 0.000014218 0.000019924 14 47 0.000008584 -0.000005821 -0.000008011 15 47 -0.000003116 0.000005240 -0.000013678 16 47 0.000000014 0.000005080 -0.000004028 17 47 -0.000016164 -0.000016607 0.000003714 18 47 0.000003395 -0.000001239 0.000006708 19 47 -0.000010523 0.000000072 -0.000008324 20 47 0.000004030 -0.000011344 0.000002131 21 47 0.000000521 -0.000002585 0.000009761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026918 RMS 0.000008242 Leave Link 716 at Thu Jul 17 21:09:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009920 RMS 0.000002421 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 56 Trust test=-5.80D-01 RLast= 7.25D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00047 0.00118 0.00193 0.00365 0.00619 Eigenvalues --- 0.00793 0.01057 0.01308 0.01752 0.01898 Eigenvalues --- 0.02000 0.02000 0.02003 0.02008 0.02065 Eigenvalues --- 0.02137 0.02160 0.02362 0.02708 0.03022 Eigenvalues --- 0.03167 0.03219 0.03281 0.04121 0.05111 Eigenvalues --- 0.05748 0.06101 0.06265 0.06521 0.06857 Eigenvalues --- 0.07118 0.07700 0.08682 0.09021 0.09320 Eigenvalues --- 0.10417 0.12699 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16269 0.22000 0.22022 0.23057 Eigenvalues --- 0.24993 0.35038 0.35066 0.35201 0.35227 Eigenvalues --- 0.36284 0.40793 0.42000 0.44570 0.45455 Eigenvalues --- 0.53631 0.562691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05051102D-07. Quartic linear search produced a step of -0.86756. Iteration 1 RMS(Cart)= 0.00240471 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49684 0.00000 -0.00005 0.00010 0.00005 4.49689 R2 5.53220 -0.00001 0.00032 0.00011 0.00043 5.53264 R3 5.53008 0.00000 -0.00078 0.00008 -0.00070 5.52937 R4 5.52633 0.00000 -0.00071 0.00028 -0.00043 5.52590 R5 5.52937 -0.00001 0.00044 0.00003 0.00047 5.52984 R6 2.56989 0.00000 -0.00002 0.00004 0.00002 2.56991 R7 2.56985 0.00000 -0.00002 0.00004 0.00002 2.56987 R8 2.65553 0.00000 0.00001 -0.00002 -0.00001 2.65552 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05182 R10 2.65565 0.00000 0.00001 -0.00002 -0.00001 2.65563 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66040 0.00000 -0.00001 0.00001 0.00000 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 -0.00001 0.00001 0.00000 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00001 0.00000 2.05333 R17 5.67467 0.00000 0.00001 -0.00022 -0.00021 5.67446 R18 5.67591 0.00000 -0.00020 0.00002 -0.00018 5.67573 R19 5.67513 -0.00001 -0.00007 0.00004 -0.00003 5.67509 R20 5.67441 -0.00001 0.00004 -0.00042 -0.00038 5.67403 R21 5.26008 0.00000 0.00020 -0.00037 -0.00017 5.25991 R22 7.98870 -0.00001 0.00009 -0.00023 -0.00014 7.98856 R23 5.26150 -0.00001 -0.00004 0.00017 0.00013 5.26163 R24 8.01566 0.00000 -0.00108 -0.00037 -0.00146 8.01420 R25 5.25338 0.00000 0.00005 -0.00007 -0.00002 5.25336 R26 5.48754 -0.00001 0.00025 0.00049 0.00073 5.48827 R27 5.40440 0.00000 -0.00025 0.00009 -0.00017 5.40423 R28 5.30416 0.00000 0.00013 -0.00030 -0.00017 5.30399 R29 5.48496 0.00000 -0.00085 -0.00006 -0.00091 5.48405 R30 5.40551 0.00000 -0.00018 0.00044 0.00026 5.40577 R31 5.30507 0.00000 0.00012 -0.00016 -0.00004 5.30503 R32 5.25202 -0.00001 0.00008 -0.00006 0.00002 5.25204 R33 5.40624 0.00000 -0.00019 0.00041 0.00022 5.40646 R34 5.30580 0.00000 0.00003 -0.00013 -0.00010 5.30570 R35 5.30509 0.00000 0.00014 -0.00032 -0.00018 5.30491 R36 5.40503 0.00000 -0.00031 0.00004 -0.00028 5.40475 A1 2.37353 0.00000 -0.00052 -0.00128 -0.00180 2.37173 A2 2.38048 0.00000 0.00105 0.00135 0.00241 2.38288 A3 2.39553 0.00000 0.00050 0.00128 0.00178 2.39731 A4 2.38836 0.00000 -0.00108 -0.00135 -0.00243 2.38593 A5 1.51412 0.00000 0.00003 0.00001 0.00003 1.51415 A6 1.51422 0.00000 0.00001 -0.00004 -0.00003 1.51420 A7 2.10467 0.00000 0.00000 0.00003 0.00003 2.10470 A8 2.10477 0.00000 -0.00003 0.00003 0.00000 2.10476 A9 2.07375 0.00000 0.00003 -0.00006 -0.00003 2.07372 A10 2.13455 0.00000 -0.00001 0.00002 0.00001 2.13456 A11 2.03180 0.00000 0.00002 -0.00003 -0.00001 2.03179 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11683 A13 2.13448 0.00000 -0.00001 0.00003 0.00001 2.13449 A14 2.03191 0.00000 0.00001 -0.00003 -0.00002 2.03190 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11680 A16 2.07403 0.00000 -0.00001 0.00002 0.00001 2.07403 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11765 0.00000 0.00001 -0.00001 -0.00001 2.11764 A19 2.07406 0.00000 -0.00001 0.00002 0.00001 2.07406 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11763 0.00000 0.00001 -0.00001 -0.00001 2.11763 A22 2.07551 0.00000 0.00001 -0.00002 -0.00001 2.07550 A23 2.10381 0.00000 -0.00001 0.00001 0.00001 2.10382 A24 2.10386 0.00000 -0.00001 0.00001 0.00000 2.10387 A25 1.46616 0.00000 -0.00003 0.00010 0.00007 1.46623 A26 1.99311 0.00000 0.00000 0.00014 0.00013 1.99324 A27 1.70199 0.00000 0.00003 0.00012 0.00015 1.70214 A28 1.46633 0.00000 -0.00002 0.00004 0.00002 1.46635 A29 1.70156 0.00000 -0.00013 -0.00001 -0.00014 1.70141 A30 1.99285 0.00000 -0.00003 0.00003 0.00000 1.99285 A31 1.99283 0.00000 -0.00005 0.00006 0.00001 1.99284 A32 1.69713 0.00000 0.00006 0.00003 0.00009 1.69722 A33 1.99318 0.00000 -0.00003 0.00014 0.00012 1.99330 A34 1.69763 0.00000 0.00022 0.00014 0.00035 1.69798 A35 1.54177 0.00000 -0.00011 0.00006 -0.00005 1.54173 A36 3.00180 0.00000 -0.00009 0.00020 0.00011 3.00191 A37 1.54135 0.00000 -0.00004 0.00001 -0.00003 1.54132 A38 1.54192 0.00000 0.00003 0.00004 0.00008 1.54199 A39 2.27893 0.00000 0.00015 0.00007 0.00022 2.27915 A40 1.54134 0.00000 0.00006 0.00006 0.00012 1.54145 A41 1.65094 0.00000 -0.00011 -0.00001 -0.00012 1.65082 A42 2.08952 0.00000 -0.00003 -0.00012 -0.00015 2.08937 A43 1.88056 0.00000 0.00004 0.00006 0.00010 1.88067 A44 1.57057 0.00000 -0.00011 -0.00010 -0.00021 1.57036 A45 2.07758 0.00000 -0.00004 0.00008 0.00004 2.07762 A46 2.59426 0.00000 -0.00021 -0.00012 -0.00033 2.59393 A47 2.16523 0.00000 -0.00022 0.00009 -0.00013 2.16510 A48 1.65110 0.00000 0.00014 -0.00005 0.00009 1.65119 A49 2.08981 0.00000 0.00009 0.00011 0.00020 2.09001 A50 1.88088 0.00000 0.00032 0.00004 0.00036 1.88124 A51 1.57078 0.00000 0.00011 0.00010 0.00021 1.57099 A52 2.07668 0.00000 0.00010 -0.00015 -0.00005 2.07663 A53 2.59419 0.00000 0.00000 0.00003 0.00003 2.59423 A54 2.16424 0.00000 -0.00037 -0.00028 -0.00064 2.16360 A55 1.65197 0.00000 0.00011 -0.00009 0.00001 1.65198 A56 2.09077 0.00000 0.00007 0.00005 0.00012 2.09089 A57 1.88632 0.00000 0.00013 -0.00006 0.00007 1.88640 A58 1.57131 0.00000 0.00010 0.00000 0.00010 1.57140 A59 2.59169 0.00000 0.00012 -0.00004 0.00008 2.59177 A60 2.07687 0.00000 0.00008 -0.00020 -0.00012 2.07675 A61 2.15561 0.00000 -0.00006 -0.00015 -0.00021 2.15540 A62 1.65153 0.00000 -0.00014 0.00004 -0.00009 1.65144 A63 1.88572 0.00000 -0.00019 0.00006 -0.00014 1.88558 A64 2.09022 0.00000 -0.00005 -0.00007 -0.00012 2.09010 A65 1.57053 0.00000 -0.00010 0.00000 -0.00011 1.57043 A66 2.59119 0.00000 -0.00010 0.00002 -0.00008 2.59111 A67 2.07754 0.00000 -0.00002 0.00014 0.00012 2.07766 A68 2.15683 0.00000 0.00014 0.00014 0.00028 2.15710 D1 -2.38628 0.00000 0.00039 0.00018 0.00056 -2.38572 D2 0.75420 0.00000 0.00040 -0.00058 -0.00019 0.75401 D3 2.38493 0.00000 -0.00022 0.00018 -0.00003 2.38489 D4 -0.75778 0.00000 -0.00021 -0.00058 -0.00078 -0.75856 D5 0.76298 0.00000 -0.00194 -0.00269 -0.00463 0.75835 D6 -2.37973 0.00000 -0.00193 -0.00344 -0.00537 -2.38511 D7 -0.77993 0.00000 -0.00140 -0.00252 -0.00391 -0.78384 D8 2.36055 0.00000 -0.00139 -0.00328 -0.00466 2.35589 D9 -3.13681 0.00000 -0.00152 -0.00209 -0.00361 -3.14042 D10 2.20581 0.00001 -0.00148 -0.00218 -0.00366 2.20215 D11 -1.47167 0.00001 -0.00189 -0.00209 -0.00397 -1.47564 D12 -0.00043 0.00000 0.00006 -0.00014 -0.00008 -0.00051 D13 -0.94099 0.00000 0.00010 -0.00023 -0.00013 -0.94112 D14 1.66472 0.00000 -0.00031 -0.00014 -0.00044 1.66427 D15 3.12587 0.00000 -0.00081 -0.00200 -0.00282 3.12306 D16 -2.21736 0.00000 -0.00065 -0.00221 -0.00287 -2.22022 D17 1.46108 0.00000 -0.00060 -0.00191 -0.00252 1.45856 D18 0.00021 0.00000 0.00002 -0.00013 -0.00011 0.00010 D19 0.94017 0.00000 0.00018 -0.00034 -0.00016 0.94001 D20 -1.66458 0.00000 0.00022 -0.00004 0.00018 -1.66439 D21 3.13669 0.00000 0.00156 0.00213 0.00369 3.14038 D22 2.19645 -0.00001 0.00143 0.00235 0.00378 2.20023 D23 -1.48838 -0.00001 0.00164 0.00204 0.00369 -1.48469 D24 0.00043 0.00000 -0.00006 0.00014 0.00008 0.00051 D25 -0.93981 0.00000 -0.00018 0.00036 0.00018 -0.93963 D26 1.65854 0.00000 0.00003 0.00006 0.00008 1.65863 D27 -3.12574 0.00000 0.00077 0.00197 0.00274 -3.12300 D28 1.49926 0.00000 0.00085 0.00187 0.00271 1.50197 D29 -2.18505 0.00000 0.00072 0.00212 0.00283 -2.18222 D30 -0.00021 0.00000 -0.00002 0.00013 0.00011 -0.00010 D31 -1.65840 0.00000 0.00006 0.00002 0.00008 -1.65832 D32 0.94048 0.00000 -0.00007 0.00027 0.00020 0.94068 D33 3.14050 0.00000 0.00002 -0.00078 -0.00076 3.13974 D34 -0.00105 0.00000 0.00004 -0.00077 -0.00073 -0.00178 D35 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00002 D36 -3.14155 0.00000 0.00003 -0.00003 0.00000 -3.14154 D37 -3.14049 0.00000 -0.00002 0.00078 0.00076 -3.13973 D38 0.00106 0.00000 -0.00004 0.00077 0.00073 0.00180 D39 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D40 3.14156 0.00000 -0.00003 0.00003 0.00000 3.14156 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D43 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14152 D44 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14156 0.00000 -0.00001 -0.00002 -0.00002 3.14154 D47 -3.14156 0.00000 0.00002 0.00000 0.00002 -3.14154 D48 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D49 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 D50 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D51 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 D54 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D55 -3.14156 0.00000 0.00002 -0.00001 0.00000 -3.14156 D56 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D57 0.00042 0.00000 -0.00006 0.00014 0.00008 0.00050 D58 0.91128 0.00000 -0.00013 0.00027 0.00014 0.91142 D59 -0.68673 0.00000 -0.00003 0.00014 0.00011 -0.68662 D60 -0.00021 0.00000 -0.00002 0.00013 0.00011 -0.00010 D61 0.68700 0.00000 0.00003 0.00011 0.00014 0.68714 D62 -0.91093 0.00000 0.00006 0.00006 0.00012 -0.91081 D63 -0.00042 0.00000 0.00006 -0.00014 -0.00008 -0.00050 D64 0.91002 0.00000 0.00000 -0.00007 -0.00007 0.90995 D65 -0.68527 0.00000 -0.00008 -0.00015 -0.00024 -0.68550 D66 0.00021 0.00000 0.00002 -0.00013 -0.00011 0.00010 D67 -0.91043 0.00000 0.00006 -0.00024 -0.00018 -0.91061 D68 0.68513 0.00000 0.00011 -0.00014 -0.00003 0.68510 D69 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00006 D70 -0.95220 0.00000 -0.00010 -0.00020 -0.00030 -0.95250 D71 0.95129 0.00000 -0.00012 -0.00018 -0.00029 0.95099 D72 -0.00096 0.00000 -0.00024 -0.00036 -0.00060 -0.00156 D73 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D74 0.32831 0.00000 -0.00016 -0.00001 -0.00016 0.32815 D75 -0.31236 0.00000 -0.00056 -0.00009 -0.00065 -0.31300 D76 0.01600 0.00001 -0.00070 -0.00010 -0.00080 0.01520 D77 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D78 -0.32872 0.00000 -0.00004 0.00009 0.00004 -0.32868 D79 0.31209 0.00000 0.00060 0.00019 0.00080 0.31288 D80 -0.01659 0.00000 0.00058 0.00027 0.00085 -0.01574 D81 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00006 D82 -0.95095 0.00000 0.00014 0.00009 0.00023 -0.95072 D83 0.95230 0.00000 0.00014 0.00014 0.00028 0.95258 D84 0.00130 0.00000 0.00026 0.00024 0.00050 0.00181 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.011520 0.001800 NO RMS Displacement 0.002405 0.001200 NO Predicted change in Energy=-2.956773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 21:09:26 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017023 -0.000375 -0.257349 2 7 0 0.005560 -0.010720 2.122251 3 6 0 1.172870 -0.008528 2.819969 4 6 0 -1.168366 -0.016750 2.808719 5 6 0 1.208051 -0.012248 4.224764 6 6 0 -1.216910 -0.020756 4.213175 7 6 0 -0.007847 -0.018459 4.934356 8 1 0 2.086354 -0.003642 2.233081 9 1 0 -2.076236 -0.018278 2.213188 10 1 0 2.162902 -0.010286 4.741063 11 1 0 -2.176636 -0.025485 4.720336 12 1 0 -0.013003 -0.021426 6.020916 13 47 0 -0.005136 0.054103 -4.615161 14 47 0 -1.461932 1.399943 -2.360560 15 47 0 -1.430252 -1.379636 -2.393844 16 47 0 1.471568 -1.346968 -2.407191 17 47 0 1.442127 1.431939 -2.374088 18 47 0 0.026165 -2.724595 -4.456129 19 47 0 3.847449 0.074006 -2.875107 20 47 0 -0.035139 2.828802 -4.385668 21 47 0 -3.844927 -0.011377 -2.815929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379650 0.000000 3 C 3.287238 1.359937 0.000000 4 C 3.287277 1.359918 2.341278 0.000000 5 C 4.637675 2.422096 1.405241 2.766326 0.000000 6 C 4.637736 2.422086 2.766266 1.405301 2.425004 7 C 5.191796 2.812148 2.421740 2.421806 1.407823 8 H 3.237960 2.083756 1.085778 3.305258 2.176762 9 H 3.238149 2.083795 3.305294 1.085766 3.851365 10 H 5.439579 3.392979 2.161196 3.851149 1.085500 11 H 5.439680 3.392970 3.851087 2.161241 3.420800 12 H 6.278372 3.898724 3.413579 3.413663 2.171916 13 Ag 4.358209 6.737733 7.528133 7.514793 8.923033 14 Ag 2.927746 4.923322 5.980289 5.367927 7.244970 15 Ag 2.926017 4.932606 5.986654 5.384487 7.255092 16 Ag 2.924181 4.944753 5.404059 5.995369 6.770063 17 Ag 2.926265 4.935793 5.396820 5.981209 6.759091 18 Ag 5.005119 7.116223 7.850704 7.844574 9.171237 19 Ag 4.640081 6.304037 6.292383 7.581063 7.575094 20 Ag 5.004996 7.100532 7.837789 7.819244 9.151865 21 Ag 4.632614 6.261938 7.545969 6.229018 8.666253 6 7 8 9 10 6 C 0.000000 7 C 1.407815 0.000000 8 H 3.851315 3.418009 0.000000 9 H 2.176786 3.418039 4.162663 0.000000 10 H 3.420805 2.179353 2.509159 4.935637 0.000000 11 H 1.085498 2.179335 4.935585 2.509168 4.339614 12 H 2.171939 1.086576 4.330740 4.330790 2.524423 13 Ag 8.911427 9.549794 7.160733 7.135898 9.604347 14 Ag 6.729964 7.572452 5.971761 4.827824 8.096988 15 Ag 6.748687 7.588054 5.972295 4.847198 8.105108 16 Ag 7.267462 7.606045 4.869765 5.974967 7.304944 17 Ag 7.250713 7.590747 4.868462 5.960294 7.295540 18 Ag 9.165851 9.772693 7.509560 7.498268 9.824534 19 Ag 8.712088 8.709740 5.403802 7.809565 7.800696 20 Ag 9.135463 9.745281 7.505419 7.471067 9.807601 21 Ag 7.504323 8.648130 7.789265 5.331072 9.654126 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.585054 10.636349 0.000000 14 Ag 7.258218 8.623736 3.002793 0.000000 15 Ag 7.280273 8.640690 3.003467 2.779958 0.000000 16 Ag 8.115254 8.659908 3.003129 4.019094 2.902034 17 Ag 8.096319 8.643250 3.002568 2.904267 4.019441 18 Ag 9.815551 10.820219 2.783422 4.859800 2.860609 19 Ag 9.694857 9.698012 4.227363 5.496581 5.495345 20 Ag 9.780198 10.789870 2.784334 2.859798 4.860520 21 Ag 7.718723 9.631904 4.240933 2.806750 2.807302 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779260 0.000000 18 Ag 2.860977 4.859693 0.000000 19 Ag 2.807655 2.807236 4.993397 0.000000 20 Ag 4.860204 2.860069 5.554182 4.994515 0.000000 21 Ag 5.496907 5.498302 5.003715 7.693077 5.004516 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108252 -0.053271 -0.016868 2 7 0 -4.487679 -0.085632 -0.013133 3 6 0 -5.163776 -1.265583 -0.019190 4 6 0 -5.195653 1.075420 -0.002723 5 6 0 -6.567683 -1.326651 -0.015042 6 6 0 -6.600764 1.098067 0.002023 7 6 0 -7.299550 -0.124062 -0.004234 8 1 0 -4.560162 -2.168078 -0.027407 9 1 0 -4.616946 1.994095 0.001855 10 1 0 -7.066306 -2.290839 -0.020147 11 1 0 -7.125515 2.048263 0.010418 12 1 0 -8.386019 -0.138935 -0.000772 13 47 0 2.248665 0.048763 0.012277 14 47 0 -0.024160 1.449527 1.386647 15 47 0 -0.007144 1.447552 -1.393259 16 47 0 0.059788 -1.453709 -1.391353 17 47 0 0.042989 -1.453964 1.387855 18 47 0 2.073400 0.043608 -2.765617 19 47 0 0.579940 -3.835286 0.001650 20 47 0 2.035478 0.045489 2.788436 21 47 0 0.378728 3.855159 -0.002044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762851 0.0696382 0.0565790 Leave Link 202 at Thu Jul 17 21:09:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2509025790 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 Thu Jul 17 21:09:48 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 21:10:14 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 21:10:25 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 21:10:36 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30575031952 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30575031952 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 5.51D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=8.54D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -1706.30576588611 Delta-E= -0.000015566588 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576588611 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 5.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-01 0.108D+01 Coeff: -0.809D-01 0.108D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=1.07D-04 DE=-1.56D-05 OVMax= 2.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576607985 Delta-E= -0.000000193738 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576607985 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.461D+00 0.578D+00 Coeff: -0.389D-01 0.461D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.90D-05 DE=-1.94D-07 OVMax= 1.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.10D+00 5.79D-01 E= -1706.30576610350 Delta-E= -0.000000023651 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576610350 IErMin= 4 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.124D+00 0.423D+00 0.465D+00 Coeff: -0.124D-01 0.124D+00 0.423D+00 0.465D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=3.73D-05 DE=-2.37D-08 OVMax= 9.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.11D-07 CP: 1.00D+00 1.10D+00 6.69D-01 4.49D-01 E= -1706.30576613216 Delta-E= -0.000000028657 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576613216 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.126D-01 0.192D+00 0.275D+00 0.522D+00 Coeff: -0.232D-02 0.126D-01 0.192D+00 0.275D+00 0.522D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.23D-05 DE=-2.87D-08 OVMax= 2.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.10D+00 6.84D-01 5.23D-01 6.95D-01 E= -1706.30576613429 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576613429 IErMin= 6 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.971D-02 0.472D-01 0.880D-01 0.276D+00 0.598D+00 Coeff: 0.329D-03-0.971D-02 0.472D-01 0.880D-01 0.276D+00 0.598D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.63D-06 DE=-2.13D-09 OVMax= 9.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.43D-08 CP: 1.00D+00 1.10D+00 6.96D-01 5.19D-01 7.21D-01 CP: 6.68D-01 E= -1706.30576613488 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576613488 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.680D-02 0.684D-02 0.239D-01 0.103D+00 0.354D+00 Coeff-Com: 0.518D+00 Coeff: 0.406D-03-0.680D-02 0.684D-02 0.239D-01 0.103D+00 0.354D+00 Coeff: 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=1.03D-06 DE=-5.97D-10 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.10D+00 6.95D-01 5.26D-01 7.13D-01 CP: 7.59D-01 6.21D-01 E= -1706.30576613327 Delta-E= 0.000000001615 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576613488 IErMin= 8 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.284D-02-0.195D-02 0.232D-02 0.277D-01 0.131D+00 Coeff-Com: 0.312D+00 0.532D+00 Coeff: 0.199D-03-0.284D-02-0.195D-02 0.232D-02 0.277D-01 0.131D+00 Coeff: 0.312D+00 0.532D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=5.88D-07 DE= 1.62D-09 OVMax= 1.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 1.10D+00 6.94D-01 5.27D-01 7.23D-01 CP: 7.52D-01 6.93D-01 6.35D-01 E= -1706.30576613322 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576613488 IErMin= 9 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04-0.930D-03-0.193D-02-0.197D-02 0.565D-02 0.370D-01 Coeff-Com: 0.131D+00 0.305D+00 0.526D+00 Coeff: 0.747D-04-0.930D-03-0.193D-02-0.197D-02 0.565D-02 0.370D-01 Coeff: 0.131D+00 0.305D+00 0.526D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=2.41D-07 DE= 5.00D-11 OVMax= 6.68D-07 SCF Done: E(RB+HF-LYP) = -1706.30576613 A.U. after 9 cycles Convg = 0.6050D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794346505D+02 PE=-1.014409632067D+04 EE= 4.434060217306D+03 Leave Link 502 at Thu Jul 17 21:16:40 2008, MaxMem= 1009254400 cpu: 1404.4 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 21:17:13 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 21:17:24 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 21:20:00 2008, MaxMem= 1009254400 cpu: 581.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02196925D+00-5.04032511D-02 1.91996955D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019517 0.000037807 -0.000001945 2 7 -0.000012808 -0.000019563 0.000005622 3 6 -0.000004246 0.000002702 -0.000004320 4 6 0.000002339 -0.000000957 -0.000005454 5 6 -0.000002901 -0.000000366 0.000003373 6 6 -0.000000179 -0.000000877 0.000002641 7 6 -0.000001916 -0.000001177 -0.000003435 8 1 -0.000000117 -0.000000076 0.000000702 9 1 -0.000001358 -0.000000497 -0.000001091 10 1 -0.000001251 -0.000000384 0.000000719 11 1 -0.000002370 -0.000000543 -0.000001166 12 1 -0.000002348 -0.000000127 0.000000718 13 47 0.000019806 0.000013421 0.000014001 14 47 0.000012131 -0.000006712 -0.000011203 15 47 -0.000006633 -0.000002422 -0.000011015 16 47 0.000004087 -0.000001325 -0.000000769 17 47 -0.000018377 -0.000014946 0.000001334 18 47 0.000002573 -0.000000978 0.000006493 19 47 -0.000003962 0.000003742 -0.000007798 20 47 0.000003765 -0.000008334 0.000002873 21 47 -0.000005750 0.000001612 0.000009719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037807 RMS 0.000008672 Leave Link 716 at Thu Jul 17 21:20:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009960 RMS 0.000002499 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 56 Trust test=-3.18D-01 RLast= 9.28D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00039 0.00096 0.00188 0.00353 0.00540 Eigenvalues --- 0.00800 0.01064 0.01277 0.01754 0.01904 Eigenvalues --- 0.02000 0.02000 0.02003 0.02009 0.02065 Eigenvalues --- 0.02137 0.02160 0.02465 0.02711 0.03041 Eigenvalues --- 0.03159 0.03225 0.03284 0.04069 0.04714 Eigenvalues --- 0.05745 0.06100 0.06273 0.06489 0.06854 Eigenvalues --- 0.07116 0.07699 0.08675 0.09036 0.09320 Eigenvalues --- 0.10416 0.12686 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16289 0.22000 0.22059 0.23403 Eigenvalues --- 0.24993 0.35038 0.35068 0.35201 0.35228 Eigenvalues --- 0.36292 0.40793 0.42037 0.44570 0.45572 Eigenvalues --- 0.53631 0.569001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12814427D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.00735013 RMS(Int)= 0.00003681 Iteration 2 RMS(Cart)= 0.00004018 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49689 0.00000 0.00000 -0.00004 -0.00004 4.49685 R2 5.53264 0.00000 0.00000 -0.00194 -0.00194 5.53070 R3 5.52937 0.00000 0.00000 0.00285 0.00285 5.53222 R4 5.52590 0.00000 0.00000 0.00194 0.00194 5.52784 R5 5.52984 -0.00001 0.00000 -0.00220 -0.00219 5.52765 R6 2.56991 0.00000 0.00000 0.00001 0.00001 2.56992 R7 2.56987 0.00000 0.00000 0.00001 0.00001 2.56988 R8 2.65552 0.00000 0.00000 -0.00002 -0.00002 2.65550 R9 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R10 2.65563 0.00000 0.00000 0.00000 0.00000 2.65564 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00000 0.00000 2.66039 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R17 5.67446 0.00000 0.00000 0.00030 0.00030 5.67476 R18 5.67573 0.00000 0.00000 -0.00031 -0.00030 5.67543 R19 5.67509 0.00000 0.00000 -0.00085 -0.00085 5.67424 R20 5.67403 -0.00001 0.00000 0.00073 0.00073 5.67476 R21 5.25991 0.00000 0.00000 0.00066 0.00068 5.26059 R22 7.98856 -0.00001 0.00000 -0.00120 -0.00122 7.98733 R23 5.26163 -0.00001 0.00000 -0.00074 -0.00071 5.26092 R24 8.01420 0.00001 0.00000 0.00384 0.00382 8.01802 R25 5.25336 0.00000 0.00000 0.00003 0.00005 5.25341 R26 5.48827 -0.00001 0.00000 -0.00188 -0.00191 5.48636 R27 5.40423 0.00000 0.00000 0.00063 0.00062 5.40486 R28 5.30399 0.00000 0.00000 0.00035 0.00036 5.30435 R29 5.48405 0.00001 0.00000 0.00279 0.00276 5.48681 R30 5.40577 0.00000 0.00000 -0.00089 -0.00089 5.40487 R31 5.30503 0.00000 0.00000 -0.00050 -0.00049 5.30454 R32 5.25204 0.00000 0.00000 -0.00013 -0.00010 5.25194 R33 5.40646 0.00000 0.00000 -0.00082 -0.00083 5.40563 R34 5.30570 0.00000 0.00000 -0.00023 -0.00023 5.30547 R35 5.30491 0.00000 0.00000 0.00038 0.00039 5.30529 R36 5.40475 0.00000 0.00000 0.00104 0.00103 5.40578 A1 2.37173 0.00000 0.00000 0.00561 0.00557 2.37729 A2 2.38288 -0.00001 0.00000 -0.00793 -0.00795 2.37493 A3 2.39731 0.00000 0.00000 -0.00555 -0.00558 2.39172 A4 2.38593 0.00001 0.00000 0.00798 0.00797 2.39390 A5 1.51415 0.00000 0.00000 -0.00007 -0.00008 1.51407 A6 1.51420 0.00000 0.00000 0.00011 0.00011 1.51431 A7 2.10470 0.00000 0.00000 -0.00004 -0.00004 2.10466 A8 2.10476 0.00000 0.00000 0.00005 0.00005 2.10482 A9 2.07372 0.00000 0.00000 -0.00001 -0.00001 2.07371 A10 2.13456 0.00000 0.00000 0.00001 0.00001 2.13457 A11 2.03179 0.00000 0.00000 -0.00002 -0.00002 2.03177 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A14 2.03190 0.00000 0.00000 0.00000 0.00000 2.03190 A15 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A16 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A19 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A21 2.11763 0.00000 0.00000 0.00000 0.00000 2.11762 A22 2.07550 0.00000 0.00000 0.00000 0.00000 2.07549 A23 2.10382 0.00000 0.00000 0.00000 0.00000 2.10382 A24 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A25 1.46623 0.00000 0.00000 0.00002 0.00001 1.46625 A26 1.99324 0.00000 0.00000 -0.00024 -0.00024 1.99300 A27 1.70214 0.00000 0.00000 -0.00013 -0.00013 1.70201 A28 1.46635 0.00000 0.00000 0.00015 0.00014 1.46650 A29 1.70141 0.00000 0.00000 0.00074 0.00074 1.70216 A30 1.99285 0.00000 0.00000 0.00021 0.00021 1.99306 A31 1.99284 0.00000 0.00000 0.00022 0.00022 1.99305 A32 1.69722 0.00000 0.00000 -0.00012 -0.00012 1.69710 A33 1.99330 0.00000 0.00000 -0.00018 -0.00018 1.99312 A34 1.69798 0.00000 0.00000 -0.00090 -0.00090 1.69708 A35 1.54173 0.00000 0.00000 0.00019 0.00019 1.54192 A36 3.00191 0.00000 0.00000 0.00000 0.00000 3.00191 A37 1.54132 0.00000 0.00000 0.00009 0.00008 1.54140 A38 1.54199 0.00000 0.00000 -0.00008 -0.00008 1.54191 A39 2.27915 0.00000 0.00000 -0.00035 -0.00035 2.27881 A40 1.54145 0.00000 0.00000 -0.00024 -0.00024 1.54121 A41 1.65082 0.00000 0.00000 0.00029 0.00029 1.65111 A42 2.08937 0.00000 0.00000 0.00030 0.00031 2.08968 A43 1.88067 0.00000 0.00000 -0.00020 -0.00020 1.88046 A44 1.57036 0.00000 0.00000 0.00059 0.00059 1.57095 A45 2.07762 0.00000 0.00000 -0.00031 -0.00030 2.07732 A46 2.59393 0.00000 0.00000 0.00086 0.00085 2.59479 A47 2.16510 0.00000 0.00000 0.00034 0.00034 2.16544 A48 1.65119 0.00000 0.00000 -0.00051 -0.00051 1.65069 A49 2.09001 0.00000 0.00000 -0.00058 -0.00057 2.08944 A50 1.88124 0.00000 0.00000 -0.00121 -0.00122 1.88003 A51 1.57099 0.00000 0.00000 -0.00062 -0.00062 1.57038 A52 2.07663 0.00000 0.00000 0.00031 0.00031 2.07694 A53 2.59423 0.00000 0.00000 -0.00004 -0.00004 2.59419 A54 2.16360 0.00000 0.00000 0.00205 0.00204 2.16564 A55 1.65198 0.00000 0.00000 -0.00023 -0.00023 1.65176 A56 2.09089 0.00000 0.00000 -0.00031 -0.00030 2.09059 A57 1.88640 0.00000 0.00000 -0.00018 -0.00018 1.88622 A58 1.57140 0.00000 0.00000 -0.00027 -0.00027 1.57113 A59 2.59177 0.00000 0.00000 -0.00031 -0.00031 2.59146 A60 2.07675 0.00000 0.00000 0.00054 0.00054 2.07729 A61 2.15540 0.00000 0.00000 0.00045 0.00044 2.15584 A62 1.65144 0.00000 0.00000 0.00025 0.00025 1.65169 A63 1.88558 0.00000 0.00000 0.00073 0.00073 1.88631 A64 2.09010 0.00000 0.00000 0.00026 0.00026 2.09036 A65 1.57043 0.00000 0.00000 0.00030 0.00030 1.57073 A66 2.59111 0.00000 0.00000 0.00003 0.00003 2.59114 A67 2.07766 0.00000 0.00000 -0.00055 -0.00055 2.07711 A68 2.15710 0.00000 0.00000 -0.00118 -0.00118 2.15592 D1 -2.38572 0.00000 0.00000 -0.00301 -0.00308 -2.38880 D2 0.75401 0.00000 0.00000 -0.00079 -0.00086 0.75315 D3 2.38489 0.00000 0.00000 -0.00074 -0.00067 2.38423 D4 -0.75856 0.00000 0.00000 0.00148 0.00155 -0.75701 D5 0.75835 0.00001 0.00000 0.01440 0.01433 0.77267 D6 -2.38511 0.00001 0.00000 0.01661 0.01654 -2.36856 D7 -0.78384 0.00000 0.00000 0.01169 0.01176 -0.77208 D8 2.35589 0.00000 0.00000 0.01391 0.01398 2.36987 D9 -3.14042 0.00001 0.00000 0.01189 0.01196 -3.12847 D10 2.20215 0.00001 0.00000 0.01208 0.01215 2.21430 D11 -1.47564 0.00001 0.00000 0.01291 0.01297 -1.46267 D12 -0.00051 0.00000 0.00000 0.00007 0.00007 -0.00044 D13 -0.94112 0.00000 0.00000 0.00027 0.00026 -0.94086 D14 1.66427 0.00000 0.00000 0.00109 0.00108 1.66535 D15 3.12306 0.00000 0.00000 0.00889 0.00882 3.13187 D16 -2.22022 0.00000 0.00000 0.00904 0.00897 -2.21125 D17 1.45856 0.00000 0.00000 0.00795 0.00788 1.46644 D18 0.00010 0.00000 0.00000 0.00020 0.00020 0.00030 D19 0.94001 0.00000 0.00000 0.00034 0.00035 0.94036 D20 -1.66439 0.00000 0.00000 -0.00075 -0.00074 -1.66513 D21 3.14038 -0.00001 0.00000 -0.01219 -0.01212 3.12826 D22 2.20023 -0.00001 0.00000 -0.01250 -0.01243 2.18780 D23 -1.48469 -0.00001 0.00000 -0.01240 -0.01234 -1.49703 D24 0.00051 0.00000 0.00000 -0.00007 -0.00007 0.00044 D25 -0.93963 0.00000 0.00000 -0.00037 -0.00038 -0.94001 D26 1.65863 0.00000 0.00000 -0.00028 -0.00029 1.65834 D27 -3.12300 0.00000 0.00000 -0.00860 -0.00867 -3.13167 D28 1.50197 0.00000 0.00000 -0.00820 -0.00826 1.49370 D29 -2.18222 0.00000 0.00000 -0.00890 -0.00897 -2.19118 D30 -0.00010 0.00000 0.00000 -0.00020 -0.00020 -0.00030 D31 -1.65832 0.00000 0.00000 0.00021 0.00021 -1.65811 D32 0.94068 0.00000 0.00000 -0.00050 -0.00049 0.94019 D33 3.13974 0.00000 0.00000 0.00220 0.00220 -3.14124 D34 -0.00178 0.00000 0.00000 0.00211 0.00211 0.00033 D35 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D36 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D37 -3.13973 0.00000 0.00000 -0.00221 -0.00221 3.14124 D38 0.00180 0.00000 0.00000 -0.00213 -0.00213 -0.00033 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D43 3.14152 0.00000 0.00000 0.00009 0.00009 -3.14158 D44 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D48 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D51 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D53 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D54 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D55 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D56 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D57 0.00050 0.00000 0.00000 -0.00007 -0.00007 0.00043 D58 0.91142 0.00000 0.00000 -0.00011 -0.00011 0.91131 D59 -0.68662 0.00000 0.00000 -0.00022 -0.00023 -0.68684 D60 -0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00029 D61 0.68714 0.00000 0.00000 -0.00015 -0.00014 0.68700 D62 -0.91081 0.00000 0.00000 -0.00043 -0.00042 -0.91123 D63 -0.00050 0.00000 0.00000 0.00007 0.00007 -0.00043 D64 0.90995 0.00000 0.00000 0.00017 0.00017 0.91012 D65 -0.68550 0.00000 0.00000 0.00046 0.00046 -0.68504 D66 0.00010 0.00000 0.00000 0.00019 0.00019 0.00029 D67 -0.91061 0.00000 0.00000 0.00026 0.00027 -0.91034 D68 0.68510 0.00000 0.00000 -0.00007 -0.00007 0.68503 D69 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D70 -0.95250 0.00000 0.00000 0.00096 0.00096 -0.95154 D71 0.95099 0.00000 0.00000 0.00091 0.00091 0.95191 D72 -0.00156 0.00000 0.00000 0.00192 0.00192 0.00035 D73 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D74 0.32815 0.00000 0.00000 0.00099 0.00099 0.32914 D75 -0.31300 0.00000 0.00000 0.00208 0.00208 -0.31093 D76 0.01520 0.00001 0.00000 0.00302 0.00302 0.01823 D77 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D78 -0.32868 0.00000 0.00000 -0.00068 -0.00068 -0.32936 D79 0.31288 0.00000 0.00000 -0.00234 -0.00234 0.31054 D80 -0.01574 0.00000 0.00000 -0.00307 -0.00306 -0.01880 D81 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D82 -0.95072 0.00000 0.00000 -0.00074 -0.00074 -0.95146 D83 0.95258 0.00000 0.00000 -0.00092 -0.00092 0.95166 D84 0.00181 0.00000 0.00000 -0.00162 -0.00162 0.00018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.033936 0.001800 NO RMS Displacement 0.007353 0.001200 NO Predicted change in Energy=-5.649742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 21:20:22 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019627 0.016999 -0.257301 2 7 0 0.006334 -0.002859 2.122209 3 6 0 1.173113 0.000888 2.820822 4 6 0 -1.168049 -0.018570 2.807749 5 6 0 1.207294 -0.010909 4.225588 6 6 0 -1.217589 -0.031061 4.212122 7 6 0 -0.009074 -0.027171 4.934219 8 1 0 2.086983 0.013554 2.234651 9 1 0 -2.075469 -0.021045 2.211537 10 1 0 2.161752 -0.007385 4.742607 11 1 0 -2.177647 -0.043443 4.718521 12 1 0 -0.015000 -0.036567 6.020737 13 47 0 -0.005849 0.045847 -4.615297 14 47 0 -1.457909 1.407227 -2.366767 15 47 0 -1.432877 -1.372582 -2.385612 16 47 0 1.470446 -1.345109 -2.401276 17 47 0 1.445185 1.433918 -2.382476 18 47 0 0.020346 -2.732277 -4.439816 19 47 0 3.847919 0.069524 -2.879487 20 47 0 -0.030693 2.821529 -4.402237 21 47 0 -3.845153 -0.001246 -2.809700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379631 0.000000 3 C 3.287193 1.359944 0.000000 4 C 3.287305 1.359922 2.341280 0.000000 5 C 4.637632 2.422101 1.405231 2.766330 0.000000 6 C 4.637753 2.422089 2.766259 1.405302 2.425004 7 C 5.191787 2.812157 2.421735 2.421811 1.407825 8 H 3.237870 2.083750 1.085779 3.305255 2.176760 9 H 3.238215 2.083798 3.305298 1.085764 3.851368 10 H 5.439520 3.392982 2.161187 3.851153 1.085500 11 H 5.439713 3.392972 3.851081 2.161240 3.420799 12 H 6.278362 3.898732 3.413571 3.413669 2.171916 13 Ag 4.358166 6.737693 7.529133 7.513752 8.923911 14 Ag 2.926721 4.927805 5.984242 5.375178 7.250764 15 Ag 2.927527 4.926249 5.982021 5.373499 7.247940 16 Ag 2.925207 4.940361 5.400965 5.987929 6.764958 17 Ag 2.925106 4.942348 5.403879 5.989753 6.768355 18 Ag 5.005192 7.107046 7.843210 7.829667 9.159909 19 Ag 4.640521 6.307137 6.297049 7.583690 7.580334 20 Ag 5.004839 7.109637 7.847149 7.832218 9.164862 21 Ag 4.631587 6.257610 7.542266 6.222774 8.661559 6 7 8 9 10 6 C 0.000000 7 C 1.407816 0.000000 8 H 3.851309 3.418008 0.000000 9 H 2.176786 3.418043 4.162660 0.000000 10 H 3.420807 2.179356 2.509158 4.935640 0.000000 11 H 1.085498 2.179335 4.935579 2.509165 4.339616 12 H 2.171944 1.086575 4.330738 4.330794 2.524424 13 Ag 8.910530 9.549795 7.162595 7.133965 9.605815 14 Ag 6.738561 7.580305 5.973411 4.835516 8.102239 15 Ag 6.736180 7.577419 5.971401 4.834600 8.099175 16 Ag 7.258738 7.598382 4.870102 5.966967 7.300854 17 Ag 7.261215 7.601557 4.873110 5.967987 7.304630 18 Ag 9.147955 9.756587 7.507269 7.482227 9.814660 19 Ag 8.715526 8.714341 5.409107 7.811098 7.806753 20 Ag 9.151676 9.761402 7.511162 7.483538 9.820272 21 Ag 7.497397 8.642017 7.786908 5.324002 9.649885 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.583571 10.636357 0.000000 14 Ag 7.267997 8.632309 3.002952 0.000000 15 Ag 7.265673 8.629138 3.003306 2.779986 0.000000 16 Ag 8.105209 8.651539 3.002681 4.018931 2.903495 17 Ag 8.107507 8.654967 3.002954 2.903259 4.019913 18 Ag 9.794700 10.802374 2.783784 4.859862 2.860136 19 Ag 9.697935 9.702958 4.226715 5.495830 5.496398 20 Ag 9.798250 10.807745 2.783958 2.860128 4.860397 21 Ag 7.710802 9.625380 4.242953 2.806941 2.807042 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779205 0.000000 18 Ag 2.860537 4.860041 0.000000 19 Ag 2.807535 2.807441 4.993499 0.000000 20 Ag 4.859849 2.860614 5.554167 4.993589 0.000000 21 Ag 5.498033 5.498171 5.005785 7.693714 5.005430 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.107879 -0.062529 -0.003272 2 7 0 4.487203 -0.100696 -0.002436 3 6 0 5.160366 -1.282346 -0.001066 4 6 0 5.198085 1.058629 -0.002906 5 6 0 6.564114 -1.346894 -0.000114 6 6 0 6.603256 1.077793 -0.002022 7 6 0 7.298993 -0.146092 -0.000599 8 1 0 4.554484 -2.183359 -0.000721 9 1 0 4.621677 1.978758 -0.003990 10 1 0 7.060324 -2.312340 0.000981 11 1 0 7.130384 2.026709 -0.002439 12 1 0 8.385426 -0.163660 0.000112 13 47 0 -2.248637 0.057246 0.002261 14 47 0 0.019616 1.447907 -1.390151 15 47 0 0.022857 1.448217 1.389833 16 47 0 -0.055814 -1.454212 1.389025 17 47 0 -0.059089 -1.454285 -1.390178 18 47 0 -2.051161 0.052162 2.779026 19 47 0 -0.596827 -3.833338 0.000027 20 47 0 -2.057686 0.052571 -2.775137 21 47 0 -0.360109 3.856734 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762816 0.0696369 0.0565763 Leave Link 202 at Thu Jul 17 21:20:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2063747759 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 Thu Jul 17 21:20:44 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 21:21:10 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 21:21:21 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.6612594872 Leave Link 401 at Thu Jul 17 21:21:49 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74063091062 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74063091062 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41962798935 Delta-E= -3.678997078732 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41962798935 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.89D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30411759512 Delta-E= 1.115510394228 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41962798935 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.25D-01 E= -1706.15950887605 Delta-E= -2.855391280926 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15950887605 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01244423280 Delta-E= 0.147064643251 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15950887605 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28827928302 Delta-E= -0.275835050216 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28827928302 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361567574 Delta-E= -0.015336392727 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361567574 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: -0.309D-03-0.585D-03-0.922D-02 0.110D+00 0.476D-01 0.341D+00 Coeff-Com: 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.692D-01 Coeff-En: 0.931D+00 Coeff: -0.295D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556518564 Delta-E= -0.001949509902 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556518564 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.262D-04 0.191D-03-0.375D-02 0.129D-01-0.213D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.565D-01 0.943D+00 Coeff: -0.258D-04 0.189D-03-0.370D-02 0.128D-01-0.210D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575926631 Delta-E= -0.000194080661 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575926631 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.885D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576473968 Delta-E= -0.000005473374 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576473968 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.166D-05-0.881D-04-0.954D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.166D-05-0.881D-04-0.954D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576562864 Delta-E= -0.000000888961 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576562864 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.421D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.90D-05 DE=-8.89D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.89D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576570369 Delta-E= -0.000000075047 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576570369 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.448D-03 Coeff-Com: 0.825D-04 0.159D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.448D-03 Coeff: 0.825D-04 0.159D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=2.45D-05 DE=-7.50D-08 OVMax= 7.98D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576571226 Delta-E= -0.000000008577 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576571226 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-06-0.253D-06 0.561D-05-0.432D-04 0.561D-05-0.197D-03 Coeff-Com: -0.617D-03-0.117D-02-0.374D-02-0.412D-02 0.254D-01 0.260D+00 Coeff-Com: 0.724D+00 Coeff: -0.171D-06-0.253D-06 0.561D-05-0.432D-04 0.561D-05-0.197D-03 Coeff: -0.617D-03-0.117D-02-0.374D-02-0.412D-02 0.254D-01 0.260D+00 Coeff: 0.724D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=8.37D-06 DE=-8.58D-09 OVMax= 5.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576571185 Delta-E= 0.000000000410 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576571226 IErMin=14 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-07 0.821D-07-0.422D-06 0.451D-05 0.996D-05-0.366D-04 Coeff-Com: -0.294D-03-0.722D-03-0.402D-02-0.857D-02-0.133D-01 0.205D-01 Coeff-Com: 0.360D+00 0.647D+00 Coeff: -0.617D-07 0.821D-07-0.422D-06 0.451D-05 0.996D-05-0.366D-04 Coeff: -0.294D-03-0.722D-03-0.402D-02-0.857D-02-0.133D-01 0.205D-01 Coeff: 0.360D+00 0.647D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=3.33D-06 DE= 4.10D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.24D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.17D-01 E= -1706.30576570818 Delta-E= 0.000000003675 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576571226 IErMin=15 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-07 0.103D-06-0.913D-06 0.803D-05 0.567D-05-0.693D-06 Coeff-Com: -0.109D-03-0.299D-03-0.203D-02-0.481D-02-0.113D-01-0.227D-01 Coeff-Com: 0.145D+00 0.401D+00 0.494D+00 Coeff: -0.455D-07 0.103D-06-0.913D-06 0.803D-05 0.567D-05-0.693D-06 Coeff: -0.109D-03-0.299D-03-0.203D-02-0.481D-02-0.113D-01-0.227D-01 Coeff: 0.145D+00 0.401D+00 0.494D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=1.45D-06 DE= 3.68D-09 OVMax= 7.42D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.03D+00 7.76D-01 E= -1706.30576570913 Delta-E= -0.000000000950 Rises=F Damp=F DIIS: error= 7.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576571226 IErMin=16 ErrMin= 7.70D-08 ErrMax= 7.70D-08 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-07 0.217D-07-0.436D-06 0.387D-05 0.639D-06 0.954D-05 Coeff-Com: 0.253D-04 0.455D-04 0.500D-04-0.216D-03-0.328D-02-0.242D-01 Coeff-Com: -0.120D-01 0.667D-01 0.288D+00 0.685D+00 Coeff: -0.207D-07 0.217D-07-0.436D-06 0.387D-05 0.639D-06 0.954D-05 Coeff: 0.253D-04 0.455D-04 0.500D-04-0.216D-03-0.328D-02-0.242D-01 Coeff: -0.120D-01 0.667D-01 0.288D+00 0.685D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=7.55D-07 DE=-9.50D-10 OVMax= 5.30D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.19D+00 1.07D+00 9.75D-01 CP: 8.64D-01 E= -1706.30576570923 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576571226 IErMin=17 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 6.26D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-08-0.176D-07-0.950D-07 0.118D-05-0.686D-06 0.616D-05 Coeff-Com: 0.389D-04 0.917D-04 0.483D-03 0.894D-03-0.412D-05-0.124D-01 Coeff-Com: -0.363D-01-0.305D-01 0.986D-01 0.460D+00 0.519D+00 Coeff: 0.142D-08-0.176D-07-0.950D-07 0.118D-05-0.686D-06 0.616D-05 Coeff: 0.389D-04 0.917D-04 0.483D-03 0.894D-03-0.412D-05-0.124D-01 Coeff: -0.363D-01-0.305D-01 0.986D-01 0.460D+00 0.519D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.92D-09 MaxDP=2.47D-07 DE=-1.06D-10 OVMax= 1.73D-06 SCF Done: E(RB+HF-LYP) = -1706.30576571 A.U. after 17 cycles Convg = 0.9922D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794036433D+02 PE=-1.014400718575D+04 EE= 4.434015641625D+03 Leave Link 502 at Thu Jul 17 21:33:58 2008, MaxMem= 1009254400 cpu: 2861.1 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 21:34:32 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 21:34:43 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 21:37:19 2008, MaxMem= 1009254400 cpu: 583.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.02157649D+00-5.93523242D-02 4.96826868D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023204 -0.000012514 -0.000013093 2 7 -0.000015318 0.000004734 0.000012845 3 6 -0.000007220 -0.000000274 -0.000010382 4 6 0.000004901 -0.000000606 -0.000012537 5 6 -0.000003862 -0.000000005 0.000007437 6 6 0.000000370 -0.000000007 0.000006829 7 6 -0.000002326 0.000000552 -0.000007226 8 1 -0.000000118 0.000000160 0.000000853 9 1 -0.000001517 0.000000278 -0.000001330 10 1 -0.000001532 0.000000027 0.000000890 11 1 -0.000002717 -0.000000033 -0.000001288 12 1 -0.000002723 -0.000000100 0.000001478 13 47 0.000024766 0.000012426 0.000013340 14 47 0.000009901 0.000006514 -0.000003590 15 47 0.000012320 0.000009963 -0.000006706 16 47 -0.000014722 0.000009255 0.000003580 17 47 -0.000020623 -0.000008804 0.000006699 18 47 0.000004282 -0.000002022 0.000006592 19 47 -0.000005094 -0.000003099 -0.000012741 20 47 0.000004834 -0.000010501 0.000000786 21 47 -0.000006806 -0.000005944 0.000007566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024766 RMS 0.000008570 Leave Link 716 at Thu Jul 17 21:37:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010829 RMS 0.000002717 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 56 Trust test=-9.17D-01 RLast= 4.13D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.85004. Iteration 1 RMS(Cart)= 0.00495326 RMS(Int)= 0.00001320 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49685 0.00000 -0.00006 0.00000 -0.00006 4.49679 R2 5.53070 0.00000 0.00159 0.00000 0.00159 5.53229 R3 5.53222 -0.00001 -0.00259 0.00000 -0.00259 5.52963 R4 5.52784 -0.00001 -0.00198 0.00000 -0.00198 5.52586 R5 5.52765 0.00000 0.00190 0.00000 0.00190 5.52954 R6 2.56992 -0.00001 -0.00005 0.00000 -0.00005 2.56987 R7 2.56988 -0.00001 -0.00005 0.00000 -0.00005 2.56983 R8 2.65550 0.00000 0.00003 0.00000 0.00003 2.65554 R9 2.05182 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65564 0.00000 0.00002 0.00000 0.00002 2.65565 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66040 0.00000 -0.00001 0.00000 -0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 0.00000 -0.00001 0.00000 -0.00001 2.66038 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R17 5.67476 0.00000 -0.00007 0.00000 -0.00007 5.67469 R18 5.67543 0.00000 0.00021 0.00000 0.00021 5.67564 R19 5.67424 -0.00001 0.00068 0.00000 0.00068 5.67492 R20 5.67476 -0.00001 -0.00026 0.00000 -0.00026 5.67450 R21 5.26059 0.00000 -0.00024 0.00000 -0.00024 5.26035 R22 7.98733 -0.00001 0.00125 0.00000 0.00125 7.98859 R23 5.26092 -0.00001 0.00046 0.00000 0.00045 5.26137 R24 8.01802 0.00001 -0.00307 0.00000 -0.00307 8.01495 R25 5.25341 0.00000 0.00002 0.00000 0.00002 5.25343 R26 5.48636 -0.00001 0.00124 0.00000 0.00124 5.48761 R27 5.40486 0.00000 -0.00064 0.00000 -0.00064 5.40422 R28 5.30435 0.00000 -0.00004 0.00000 -0.00004 5.30431 R29 5.48681 -0.00001 -0.00240 0.00000 -0.00240 5.48441 R30 5.40487 0.00000 0.00036 0.00000 0.00036 5.40524 R31 5.30454 0.00000 0.00057 0.00000 0.00057 5.30511 R32 5.25194 0.00000 0.00015 0.00000 0.00014 5.25208 R33 5.40563 -0.00001 0.00034 0.00000 0.00034 5.40597 R34 5.30547 0.00000 0.00030 0.00000 0.00030 5.30578 R35 5.30529 0.00000 -0.00004 0.00000 -0.00004 5.30526 R36 5.40578 0.00000 -0.00095 0.00000 -0.00095 5.40483 A1 2.37729 0.00000 -0.00371 0.00000 -0.00371 2.37358 A2 2.37493 0.00000 0.00575 0.00000 0.00575 2.38068 A3 2.39172 0.00000 0.00372 0.00000 0.00373 2.39545 A4 2.39390 0.00000 -0.00577 0.00000 -0.00576 2.38813 A5 1.51407 0.00000 0.00006 0.00000 0.00006 1.51414 A6 1.51431 0.00000 -0.00006 0.00000 -0.00006 1.51425 A7 2.10466 0.00000 0.00001 0.00000 0.00001 2.10467 A8 2.10482 0.00000 -0.00007 0.00000 -0.00007 2.10474 A9 2.07371 0.00000 0.00006 0.00000 0.00006 2.07377 A10 2.13457 0.00000 -0.00003 0.00000 -0.00003 2.13454 A11 2.03177 0.00000 0.00004 0.00000 0.00004 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13449 0.00000 -0.00002 0.00000 -0.00002 2.13447 A14 2.03190 0.00000 0.00002 0.00000 0.00002 2.03192 A15 2.11680 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07403 0.00000 -0.00001 0.00000 -0.00001 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11764 0.00000 0.00001 0.00000 0.00001 2.11765 A19 2.07407 0.00000 -0.00002 0.00000 -0.00002 2.07405 A20 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11762 0.00000 0.00001 0.00000 0.00001 2.11764 A22 2.07549 0.00000 0.00003 0.00000 0.00003 2.07552 A23 2.10382 0.00000 -0.00001 0.00000 -0.00001 2.10381 A24 2.10388 0.00000 -0.00002 0.00000 -0.00002 2.10386 A25 1.46625 0.00000 -0.00010 0.00000 -0.00010 1.46615 A26 1.99300 0.00000 0.00008 0.00000 0.00008 1.99309 A27 1.70201 0.00000 0.00002 0.00000 0.00002 1.70203 A28 1.46650 0.00000 -0.00016 0.00000 -0.00016 1.46634 A29 1.70216 0.00000 -0.00064 0.00000 -0.00064 1.70152 A30 1.99306 0.00000 -0.00020 0.00000 -0.00020 1.99286 A31 1.99305 0.00000 -0.00024 0.00000 -0.00024 1.99281 A32 1.69710 0.00000 0.00009 0.00000 0.00009 1.69719 A33 1.99312 0.00000 0.00003 0.00000 0.00003 1.99314 A34 1.69708 0.00000 0.00068 0.00000 0.00068 1.69776 A35 1.54192 0.00000 -0.00022 0.00000 -0.00022 1.54169 A36 3.00191 0.00000 -0.00018 0.00000 -0.00018 3.00173 A37 1.54140 0.00000 -0.00009 0.00000 -0.00009 1.54132 A38 1.54191 0.00000 0.00003 0.00000 0.00003 1.54195 A39 2.27881 0.00000 0.00026 0.00000 0.00026 2.27906 A40 1.54121 0.00000 0.00016 0.00000 0.00016 1.54138 A41 1.65111 0.00000 -0.00025 0.00000 -0.00025 1.65086 A42 2.08968 0.00000 -0.00017 0.00000 -0.00017 2.08951 A43 1.88046 0.00000 0.00012 0.00000 0.00012 1.88059 A44 1.57095 0.00000 -0.00043 0.00000 -0.00043 1.57052 A45 2.07732 0.00000 0.00018 0.00000 0.00018 2.07750 A46 2.59479 0.00000 -0.00065 0.00000 -0.00065 2.59414 A47 2.16544 0.00000 -0.00039 0.00000 -0.00039 2.16505 A48 1.65069 0.00000 0.00049 0.00000 0.00049 1.65118 A49 2.08944 0.00000 0.00040 0.00000 0.00040 2.08984 A50 1.88003 0.00000 0.00104 0.00000 0.00104 1.88107 A51 1.57038 0.00000 0.00045 0.00000 0.00045 1.57083 A52 2.07694 0.00000 -0.00012 0.00000 -0.00012 2.07682 A53 2.59419 0.00000 0.00001 0.00000 0.00001 2.59420 A54 2.16564 0.00000 -0.00155 0.00000 -0.00155 2.16409 A55 1.65176 0.00000 0.00029 0.00000 0.00029 1.65204 A56 2.09059 0.00000 0.00022 0.00000 0.00022 2.09081 A57 1.88622 0.00000 0.00022 0.00000 0.00022 1.88644 A58 1.57113 0.00000 0.00024 0.00000 0.00024 1.57138 A59 2.59146 0.00000 0.00031 0.00000 0.00031 2.59177 A60 2.07729 0.00000 -0.00028 0.00000 -0.00028 2.07701 A61 2.15584 0.00000 -0.00026 0.00000 -0.00026 2.15558 A62 1.65169 0.00000 -0.00027 0.00000 -0.00027 1.65142 A63 1.88631 0.00000 -0.00069 0.00000 -0.00069 1.88562 A64 2.09036 0.00000 -0.00017 0.00000 -0.00017 2.09019 A65 1.57073 0.00000 -0.00027 0.00000 -0.00027 1.57046 A66 2.59114 0.00000 -0.00005 0.00000 -0.00005 2.59109 A67 2.07711 0.00000 0.00034 0.00000 0.00034 2.07745 A68 2.15592 0.00000 0.00091 0.00000 0.00091 2.15683 D1 -2.38880 0.00000 0.00252 0.00000 0.00253 -2.38627 D2 0.75315 0.00000 0.00128 0.00000 0.00129 0.75444 D3 2.38423 0.00000 0.00038 0.00000 0.00037 2.38460 D4 -0.75701 0.00000 -0.00086 0.00000 -0.00087 -0.75788 D5 0.77267 0.00000 -0.01014 0.00000 -0.01014 0.76254 D6 -2.36856 0.00000 -0.01138 0.00000 -0.01137 -2.37994 D7 -0.77208 0.00000 -0.00804 0.00000 -0.00805 -0.78012 D8 2.36987 0.00000 -0.00928 0.00000 -0.00928 2.36059 D9 -3.12847 0.00000 -0.00859 0.00000 -0.00859 -3.13706 D10 2.21430 0.00000 -0.00867 0.00000 -0.00867 2.20563 D11 -1.46267 0.00000 -0.00950 0.00000 -0.00951 -1.47217 D12 -0.00044 0.00000 0.00007 0.00000 0.00007 -0.00038 D13 -0.94086 0.00000 -0.00001 0.00000 -0.00001 -0.94087 D14 1.66535 0.00000 -0.00084 0.00000 -0.00084 1.66451 D15 3.13187 0.00000 -0.00589 0.00000 -0.00588 3.12599 D16 -2.21125 0.00000 -0.00582 0.00000 -0.00582 -2.21707 D17 1.46644 -0.00001 -0.00515 0.00000 -0.00514 1.46130 D18 0.00030 0.00000 -0.00005 0.00000 -0.00005 0.00024 D19 0.94036 0.00000 0.00002 0.00000 0.00002 0.94037 D20 -1.66513 0.00000 0.00069 0.00000 0.00069 -1.66444 D21 3.12826 0.00000 0.00869 0.00000 0.00869 3.13694 D22 2.18780 0.00000 0.00876 0.00000 0.00875 2.19655 D23 -1.49703 0.00000 0.00896 0.00000 0.00896 -1.48807 D24 0.00044 0.00000 -0.00007 0.00000 -0.00007 0.00038 D25 -0.94001 0.00000 -0.00001 0.00000 0.00000 -0.94002 D26 1.65834 0.00000 0.00020 0.00000 0.00020 1.65854 D27 -3.13167 0.00000 0.00580 0.00000 0.00581 -3.12586 D28 1.49370 0.00001 0.00555 0.00000 0.00556 1.49926 D29 -2.19118 0.00000 0.00592 0.00000 0.00593 -2.18525 D30 -0.00030 0.00000 0.00005 0.00000 0.00005 -0.00024 D31 -1.65811 0.00000 -0.00019 0.00000 -0.00019 -1.65830 D32 0.94019 0.00000 0.00018 0.00000 0.00017 0.94036 D33 -3.14124 0.00000 -0.00121 0.00000 -0.00121 3.14074 D34 0.00033 0.00000 -0.00114 0.00000 -0.00114 -0.00080 D35 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D36 3.14158 0.00000 0.00008 0.00000 0.00008 -3.14153 D37 3.14124 0.00000 0.00121 0.00000 0.00121 -3.14073 D38 -0.00033 0.00000 0.00115 0.00000 0.00115 0.00082 D39 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D40 -3.14158 0.00000 -0.00007 0.00000 -0.00007 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D43 -3.14158 0.00000 -0.00008 0.00000 -0.00008 3.14153 D44 0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00004 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14156 D47 3.14157 0.00000 0.00007 0.00000 0.00007 -3.14155 D48 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D51 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D55 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D56 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D57 0.00043 0.00000 -0.00007 0.00000 -0.00007 0.00037 D58 0.91131 0.00000 -0.00016 0.00000 -0.00015 0.91115 D59 -0.68684 0.00000 0.00007 0.00000 0.00007 -0.68677 D60 -0.00029 0.00000 0.00005 0.00000 0.00005 -0.00024 D61 0.68700 0.00000 0.00003 0.00000 0.00003 0.68703 D62 -0.91123 0.00000 0.00031 0.00000 0.00031 -0.91092 D63 -0.00043 0.00000 0.00007 0.00000 0.00007 -0.00037 D64 0.91012 0.00000 -0.00008 0.00000 -0.00008 0.91003 D65 -0.68504 0.00000 -0.00027 0.00000 -0.00027 -0.68531 D66 0.00029 0.00000 -0.00005 0.00000 -0.00005 0.00024 D67 -0.91034 0.00000 -0.00002 0.00000 -0.00002 -0.91036 D68 0.68503 0.00000 0.00019 0.00000 0.00019 0.68522 D69 0.00001 0.00000 0.00005 0.00000 0.00005 0.00006 D70 -0.95154 0.00000 -0.00066 0.00000 -0.00066 -0.95220 D71 0.95191 0.00000 -0.00064 0.00000 -0.00064 0.95126 D72 0.00035 0.00000 -0.00135 0.00000 -0.00135 -0.00100 D73 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00006 D74 0.32914 0.00000 -0.00086 0.00000 -0.00086 0.32828 D75 -0.31093 0.00000 -0.00176 0.00000 -0.00176 -0.31269 D76 0.01823 0.00001 -0.00257 0.00000 -0.00257 0.01565 D77 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00006 D78 -0.32936 0.00000 0.00050 0.00000 0.00050 -0.32886 D79 0.31054 0.00000 0.00190 0.00000 0.00190 0.31245 D80 -0.01880 0.00000 0.00245 0.00000 0.00245 -0.01635 D81 0.00001 0.00000 0.00005 0.00000 0.00005 0.00006 D82 -0.95146 0.00000 0.00057 0.00000 0.00057 -0.95089 D83 0.95166 0.00000 0.00068 0.00000 0.00068 0.95234 D84 0.00018 0.00000 0.00121 0.00000 0.00121 0.00139 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.022672 0.001800 NO RMS Displacement 0.004953 0.001200 NO Predicted change in Energy=-8.551003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 21:37:42 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017379 0.005001 -0.257317 2 7 0 0.005666 -0.008051 2.122219 3 6 0 1.172898 -0.005320 2.820026 4 6 0 -1.168321 -0.017338 2.808507 5 6 0 1.207942 -0.011775 4.224824 6 6 0 -1.217008 -0.024216 4.212958 7 6 0 -0.008021 -0.021390 4.934257 8 1 0 2.086434 0.002218 2.233244 9 1 0 -2.076126 -0.019163 2.212876 10 1 0 2.162738 -0.009277 4.741227 11 1 0 -2.176779 -0.031520 4.720004 12 1 0 -0.013285 -0.026529 6.020812 13 47 0 -0.005243 0.051403 -4.615256 14 47 0 -1.460730 1.402461 -2.362767 15 47 0 -1.431152 -1.377232 -2.391227 16 47 0 1.470875 -1.346299 -2.404882 17 47 0 1.442995 1.432699 -2.376611 18 47 0 0.024376 -2.727213 -4.450466 19 47 0 3.847589 0.072394 -2.875725 20 47 0 -0.033494 2.826412 -4.391009 21 47 0 -3.845046 -0.008003 -2.814903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379601 0.000000 3 C 3.287153 1.359917 0.000000 4 C 3.287197 1.359898 2.341278 0.000000 5 C 4.637598 2.422072 1.405250 2.766335 0.000000 6 C 4.637664 2.422062 2.766273 1.405311 2.425012 7 C 5.191703 2.812103 2.421734 2.421802 1.407819 8 H 3.237884 2.083754 1.085780 3.305260 2.176772 9 H 3.238086 2.083795 3.305296 1.085768 3.851376 10 H 5.439505 3.392958 2.161206 3.851158 1.085501 11 H 5.439613 3.392949 3.851096 2.161252 3.420809 12 H 6.278283 3.898683 3.413577 3.413663 2.171909 13 Ag 4.358245 6.737746 7.528257 7.514635 8.923162 14 Ag 2.927562 4.924933 5.981571 5.370606 7.246947 15 Ag 2.926155 4.930547 5.985013 5.381044 7.252684 16 Ag 2.924158 4.942913 5.402470 5.992572 6.767798 17 Ag 2.926109 4.937728 5.398694 5.983898 6.761709 18 Ag 5.004752 7.112972 7.847793 7.839556 9.167065 19 Ag 4.640163 6.304466 6.292980 7.581418 7.575792 20 Ag 5.005033 7.103370 7.840480 7.823541 9.155821 21 Ag 4.632466 6.261242 7.545343 6.227977 8.665476 6 7 8 9 10 6 C 0.000000 7 C 1.407811 0.000000 8 H 3.851325 3.418007 0.000000 9 H 2.176796 3.418038 4.162666 0.000000 10 H 3.420815 2.179358 2.509169 4.935649 0.000000 11 H 1.085499 2.179339 4.935595 2.509178 4.339626 12 H 2.171933 1.086580 4.330741 4.330791 2.524423 13 Ag 8.911311 9.549791 7.160970 7.135609 9.604561 14 Ag 6.733125 7.575241 5.972133 4.830759 8.098719 15 Ag 6.744759 7.584611 5.971770 4.843357 8.103039 16 Ag 7.264188 7.602991 4.869253 5.972118 7.302957 17 Ag 7.254009 7.593986 4.869401 5.962844 7.298010 18 Ag 9.159811 9.767064 7.508252 7.493048 9.820742 19 Ag 8.712572 8.710358 5.404457 7.809779 7.801497 20 Ag 9.140845 9.750447 7.506724 7.475356 9.811335 21 Ag 7.503178 8.647105 7.788861 5.329893 9.653423 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584859 10.636357 0.000000 14 Ag 7.261864 8.626791 3.002916 0.000000 15 Ag 7.275748 8.636965 3.003417 2.779996 0.000000 16 Ag 8.111598 8.656607 3.003040 4.018926 2.902224 17 Ag 8.099917 8.646781 3.002816 2.903916 4.019533 18 Ag 9.808637 10.814008 2.783656 4.859860 2.860328 19 Ag 9.695303 9.698686 4.227377 5.496403 5.495567 20 Ag 9.786317 10.795634 2.784198 2.859791 4.860370 21 Ag 7.717415 9.630816 4.241330 2.806920 2.807342 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779282 0.000000 18 Ag 2.860716 4.859859 0.000000 19 Ag 2.807695 2.807421 4.993452 0.000000 20 Ag 4.859974 2.860114 5.554245 4.994347 0.000000 21 Ag 5.497105 5.498282 5.004158 7.693295 5.004592 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108157 -0.054673 -0.010468 2 7 0 -4.487524 -0.087932 -0.007707 3 6 0 -5.163128 -1.268149 -0.012140 4 6 0 -5.195909 1.072871 -0.000631 5 6 0 -6.567025 -1.329746 -0.009681 6 6 0 -6.601043 1.094998 0.002245 7 6 0 -7.299344 -0.127411 -0.002359 8 1 0 -4.559160 -2.170430 -0.017682 9 1 0 -4.617554 1.991776 0.002767 10 1 0 -7.065275 -2.294134 -0.013402 11 1 0 -7.126162 2.045012 0.007962 12 1 0 -8.385815 -0.142691 -0.000277 13 47 0 2.248792 0.050076 0.007413 14 47 0 -0.021564 1.449090 1.387904 15 47 0 -0.011412 1.447728 -1.392074 16 47 0 0.057256 -1.453683 -1.390488 17 47 0 0.047322 -1.454008 1.388776 18 47 0 2.065740 0.045000 -2.770213 19 47 0 0.582517 -3.835050 0.001037 20 47 0 2.042887 0.046448 2.783985 21 47 0 0.375881 3.855469 -0.001405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762834 0.0696395 0.0565799 Leave Link 202 at Thu Jul 17 21:37:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2601266259 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 Thu Jul 17 21:38:04 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 21:38:29 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 21:38:40 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5860081716 Leave Link 401 at Thu Jul 17 21:39:08 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74088521930 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74088521930 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41960170288 Delta-E= -3.678716483580 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41960170288 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30425017118 Delta-E= 1.115351531704 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41960170288 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.24D-01 E= -1706.15954643654 Delta-E= -2.855296265361 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15954643654 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01254394912 Delta-E= 0.147002487423 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15954643654 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28828630886 Delta-E= -0.275742359741 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28828630886 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361756543 Delta-E= -0.015331256576 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361756543 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.308D-03-0.585D-03-0.921D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.691D-01 Coeff-En: 0.931D+00 Coeff: -0.294D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556575584 Delta-E= -0.001948190408 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556575584 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.262D-04 0.191D-03-0.375D-02 0.129D-01-0.212D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.566D-01 0.943D+00 Coeff: -0.259D-04 0.189D-03-0.370D-02 0.128D-01-0.210D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575975321 Delta-E= -0.000193997365 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575975321 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.883D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576522414 Delta-E= -0.000005470934 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576522414 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576611246 Delta-E= -0.000000888320 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576611246 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.86D-05 DE=-8.88D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576618743 Delta-E= -0.000000074968 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576618743 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff-Com: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.44D-05 DE=-7.50D-08 OVMax= 7.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576619623 Delta-E= -0.000000008798 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576619623 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06-0.252D-06 0.555D-05-0.429D-04 0.573D-05-0.196D-03 Coeff-Com: -0.617D-03-0.117D-02-0.378D-02-0.424D-02 0.250D-01 0.259D+00 Coeff-Com: 0.726D+00 Coeff: -0.174D-06-0.252D-06 0.555D-05-0.429D-04 0.573D-05-0.196D-03 Coeff: -0.617D-03-0.117D-02-0.378D-02-0.424D-02 0.250D-01 0.259D+00 Coeff: 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.34D-06 DE=-8.80D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576619589 Delta-E= 0.000000000339 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576619623 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-07 0.881D-07-0.508D-06 0.525D-05 0.994D-05-0.338D-04 Coeff-Com: -0.286D-03-0.708D-03-0.398D-02-0.856D-02-0.138D-01 0.164D-01 Coeff-Com: 0.351D+00 0.660D+00 Coeff: -0.561D-07 0.881D-07-0.508D-06 0.525D-05 0.994D-05-0.338D-04 Coeff: -0.286D-03-0.708D-03-0.398D-02-0.856D-02-0.138D-01 0.164D-01 Coeff: 0.351D+00 0.660D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.32D-06 DE= 3.39D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.49D-01 E= -1706.30576619396 Delta-E= 0.000000001924 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576619623 IErMin=15 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 5.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-07 0.101D-06-0.907D-06 0.792D-05 0.529D-05 0.958D-06 Coeff-Com: -0.964D-04-0.268D-03-0.187D-02-0.448D-02-0.108D-01-0.242D-01 Coeff-Com: 0.131D+00 0.383D+00 0.528D+00 Coeff: -0.472D-07 0.101D-06-0.907D-06 0.792D-05 0.529D-05 0.958D-06 Coeff: -0.964D-04-0.268D-03-0.187D-02-0.448D-02-0.108D-01-0.242D-01 Coeff: 0.131D+00 0.383D+00 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=1.48D-06 DE= 1.92D-09 OVMax= 7.39D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.05D+00 8.52D-01 E= -1706.30576619362 Delta-E= 0.000000000342 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576619623 IErMin=16 ErrMin= 6.28D-08 ErrMax= 6.28D-08 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-07 0.143D-07-0.389D-06 0.351D-05 0.354D-06 0.955D-05 Coeff-Com: 0.315D-04 0.621D-04 0.165D-03 0.520D-04-0.272D-02-0.234D-01 Coeff-Com: -0.194D-01 0.486D-01 0.304D+00 0.692D+00 Coeff: -0.171D-07 0.143D-07-0.389D-06 0.351D-05 0.354D-06 0.955D-05 Coeff: 0.315D-04 0.621D-04 0.165D-03 0.520D-04-0.272D-02-0.234D-01 Coeff: -0.194D-01 0.486D-01 0.304D+00 0.692D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=8.68D-07 DE= 3.42D-10 OVMax= 5.21D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.09D+00 1.06D+00 CP: 8.18D-01 E= -1706.30576619395 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576619623 IErMin=17 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-08-0.179D-07-0.881D-07 0.112D-05-0.686D-06 0.597D-05 Coeff-Com: 0.381D-04 0.900D-04 0.477D-03 0.887D-03 0.350D-04-0.120D-01 Coeff-Com: -0.358D-01-0.312D-01 0.114D+00 0.468D+00 0.495D+00 Coeff: 0.177D-08-0.179D-07-0.881D-07 0.112D-05-0.686D-06 0.597D-05 Coeff: 0.381D-04 0.900D-04 0.477D-03 0.887D-03 0.350D-04-0.120D-01 Coeff: -0.358D-01-0.312D-01 0.114D+00 0.468D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.06D-09 MaxDP=2.26D-07 DE=-3.26D-10 OVMax= 1.52D-06 SCF Done: E(RB+HF-LYP) = -1706.30576619 A.U. after 17 cycles Convg = 0.9059D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794824855D+02 PE=-1.014411454148D+04 EE= 4.434069166178D+03 Leave Link 502 at Thu Jul 17 21:51:21 2008, MaxMem= 1009254400 cpu: 2879.6 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 21:51:54 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 21:52:05 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 21:54:41 2008, MaxMem= 1009254400 cpu: 579.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02183980D+00-5.17554054D-02 1.56091557D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019778 0.000035472 0.000001160 2 7 -0.000013639 -0.000012329 -0.000019073 3 6 0.000006559 0.000001480 0.000015289 4 6 -0.000008420 -0.000001391 0.000013702 5 6 -0.000000286 0.000000586 -0.000007192 6 6 -0.000002820 0.000000512 -0.000007944 7 6 -0.000002027 -0.000000124 0.000007995 8 1 -0.000002238 -0.000001213 0.000000683 9 1 0.000000777 -0.000001388 -0.000001001 10 1 -0.000002376 -0.000000269 0.000001143 11 1 -0.000001291 -0.000000520 -0.000000757 12 1 -0.000002393 -0.000000585 -0.000001627 13 47 0.000021212 0.000005350 0.000016581 14 47 0.000003233 -0.000012582 -0.000006594 15 47 -0.000019854 0.000005026 -0.000011858 16 47 0.000016198 0.000003862 -0.000003869 17 47 -0.000010355 -0.000023405 0.000004449 18 47 0.000003370 -0.000000121 -0.000002776 19 47 -0.000014480 0.000003504 -0.000006407 20 47 0.000003986 -0.000001965 -0.000003192 21 47 0.000005064 0.000000101 0.000011288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035472 RMS 0.000009816 Leave Link 716 at Thu Jul 17 21:54:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010284 RMS 0.000002897 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 56 Eigenvalues --- 0.00035 0.00061 0.00191 0.00343 0.00484 Eigenvalues --- 0.00767 0.01078 0.01246 0.01676 0.01864 Eigenvalues --- 0.02000 0.02000 0.02003 0.02009 0.02065 Eigenvalues --- 0.02137 0.02160 0.02419 0.02709 0.03028 Eigenvalues --- 0.03153 0.03225 0.03271 0.03714 0.04358 Eigenvalues --- 0.05745 0.06058 0.06258 0.06468 0.06852 Eigenvalues --- 0.07105 0.07699 0.08666 0.09016 0.09320 Eigenvalues --- 0.10416 0.12672 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16294 0.22000 0.22075 0.23654 Eigenvalues --- 0.24993 0.35038 0.35069 0.35201 0.35229 Eigenvalues --- 0.36292 0.40793 0.42085 0.44570 0.45680 Eigenvalues --- 0.53631 0.576301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20410267D-07. Quartic linear search produced a step of -0.83535. Iteration 1 RMS(Cart)= 0.00336556 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 -0.00001 0.00013 0.00012 4.49691 R2 5.53229 -0.00001 0.00023 -0.00026 -0.00003 5.53226 R3 5.52963 0.00001 -0.00038 0.00092 0.00054 5.53017 R4 5.52586 0.00001 -0.00029 0.00111 0.00082 5.52667 R5 5.52954 -0.00001 0.00028 -0.00056 -0.00028 5.52927 R6 2.56987 0.00001 -0.00001 0.00009 0.00008 2.56995 R7 2.56983 0.00001 -0.00001 0.00009 0.00008 2.56991 R8 2.65554 0.00000 0.00001 -0.00005 -0.00004 2.65550 R9 2.05183 0.00000 0.00000 -0.00001 -0.00001 2.05182 R10 2.65565 0.00000 0.00000 -0.00004 -0.00004 2.65562 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00002 0.00002 2.66039 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00002 -0.00002 2.05332 R17 5.67469 0.00000 -0.00001 -0.00068 -0.00069 5.67400 R18 5.67564 0.00000 0.00003 0.00030 0.00033 5.67596 R19 5.67492 0.00000 0.00010 0.00008 0.00018 5.67510 R20 5.67450 -0.00001 -0.00004 -0.00108 -0.00112 5.67338 R21 5.26035 0.00000 -0.00003 -0.00042 -0.00045 5.25990 R22 7.98859 -0.00001 0.00018 -0.00017 0.00001 7.98860 R23 5.26137 0.00000 0.00007 0.00001 0.00008 5.26146 R24 8.01495 0.00001 -0.00045 0.00151 0.00105 8.01601 R25 5.25343 0.00000 0.00000 -0.00019 -0.00018 5.25325 R26 5.48761 0.00000 0.00018 0.00006 0.00024 5.48784 R27 5.40422 0.00000 -0.00009 0.00013 0.00004 5.40426 R28 5.30431 0.00000 -0.00001 -0.00038 -0.00038 5.30393 R29 5.48441 0.00001 -0.00036 0.00099 0.00063 5.48504 R30 5.40524 0.00000 0.00005 0.00049 0.00054 5.40578 R31 5.30511 -0.00001 0.00008 -0.00030 -0.00022 5.30489 R32 5.25208 -0.00001 0.00002 -0.00024 -0.00022 5.25187 R33 5.40597 0.00000 0.00005 0.00045 0.00050 5.40647 R34 5.30578 0.00000 0.00005 -0.00016 -0.00011 5.30566 R35 5.30526 0.00000 0.00000 -0.00042 -0.00042 5.30484 R36 5.40483 0.00000 -0.00014 0.00010 -0.00004 5.40479 A1 2.37358 0.00000 -0.00055 -0.00116 -0.00171 2.37188 A2 2.38068 0.00000 0.00085 0.00046 0.00131 2.38199 A3 2.39545 0.00000 0.00055 0.00119 0.00173 2.39719 A4 2.38813 0.00000 -0.00085 -0.00042 -0.00127 2.38686 A5 1.51414 0.00000 0.00001 -0.00003 -0.00002 1.51412 A6 1.51425 0.00000 -0.00001 -0.00007 -0.00008 1.51417 A7 2.10467 0.00000 0.00000 0.00003 0.00003 2.10471 A8 2.10474 0.00000 -0.00001 0.00008 0.00007 2.10481 A9 2.07377 -0.00001 0.00001 -0.00011 -0.00010 2.07367 A10 2.13454 0.00000 0.00000 0.00005 0.00004 2.13459 A11 2.03182 0.00000 0.00001 -0.00006 -0.00005 2.03176 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13447 0.00000 0.00000 0.00005 0.00004 2.13451 A14 2.03192 0.00000 0.00000 -0.00005 -0.00005 2.03187 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00003 0.00003 2.07405 A17 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11765 0.00000 0.00000 -0.00002 -0.00002 2.11763 A19 2.07405 0.00000 0.00000 0.00003 0.00003 2.07408 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 -0.00002 -0.00002 2.11762 A22 2.07552 0.00000 0.00000 -0.00005 -0.00004 2.07548 A23 2.10381 0.00000 0.00000 0.00002 0.00002 2.10383 A24 2.10386 0.00000 0.00000 0.00002 0.00002 2.10388 A25 1.46615 0.00000 -0.00001 0.00021 0.00019 1.46634 A26 1.99309 0.00000 0.00001 0.00011 0.00012 1.99321 A27 1.70203 0.00000 0.00000 0.00013 0.00013 1.70216 A28 1.46634 0.00000 -0.00002 0.00012 0.00010 1.46643 A29 1.70152 0.00000 -0.00009 0.00013 0.00003 1.70155 A30 1.99286 0.00000 -0.00003 0.00011 0.00008 1.99293 A31 1.99281 0.00000 -0.00004 0.00019 0.00016 1.99297 A32 1.69719 0.00000 0.00001 -0.00011 -0.00010 1.69709 A33 1.99314 0.00000 0.00000 0.00017 0.00017 1.99332 A34 1.69776 0.00000 0.00010 -0.00014 -0.00004 1.69772 A35 1.54169 0.00000 -0.00003 0.00016 0.00013 1.54182 A36 3.00173 0.00000 -0.00003 0.00031 0.00028 3.00201 A37 1.54132 0.00000 -0.00001 0.00000 -0.00002 1.54130 A38 1.54195 0.00000 0.00000 0.00005 0.00006 1.54201 A39 2.27906 0.00000 0.00004 -0.00021 -0.00017 2.27889 A40 1.54138 0.00000 0.00002 0.00002 0.00004 1.54142 A41 1.65086 0.00000 -0.00004 0.00011 0.00008 1.65094 A42 2.08951 0.00000 -0.00002 -0.00010 -0.00013 2.08939 A43 1.88059 0.00000 0.00002 -0.00012 -0.00011 1.88048 A44 1.57052 0.00000 -0.00006 0.00002 -0.00004 1.57048 A45 2.07750 0.00000 0.00003 0.00023 0.00026 2.07776 A46 2.59414 0.00000 -0.00010 0.00019 0.00010 2.59423 A47 2.16505 0.00000 -0.00006 0.00062 0.00056 2.16562 A48 1.65118 0.00000 0.00007 -0.00030 -0.00023 1.65095 A49 2.08984 0.00000 0.00006 -0.00002 0.00004 2.08988 A50 1.88107 0.00000 0.00015 -0.00044 -0.00029 1.88078 A51 1.57083 0.00000 0.00007 -0.00003 0.00004 1.57086 A52 2.07682 0.00000 -0.00002 -0.00032 -0.00033 2.07648 A53 2.59420 0.00000 0.00000 0.00011 0.00012 2.59431 A54 2.16409 0.00000 -0.00023 0.00034 0.00011 2.16420 A55 1.65204 0.00000 0.00004 -0.00030 -0.00025 1.65179 A56 2.09081 0.00000 0.00003 -0.00007 -0.00004 2.09077 A57 1.88644 0.00000 0.00003 -0.00028 -0.00024 1.88619 A58 1.57138 0.00000 0.00004 -0.00015 -0.00011 1.57126 A59 2.59177 0.00000 0.00005 -0.00014 -0.00010 2.59167 A60 2.07701 0.00000 -0.00004 -0.00035 -0.00039 2.07662 A61 2.15558 0.00000 -0.00004 0.00004 0.00000 2.15558 A62 1.65142 0.00000 -0.00004 0.00025 0.00021 1.65163 A63 1.88562 0.00000 -0.00010 0.00022 0.00011 1.88573 A64 2.09019 0.00000 -0.00002 0.00000 -0.00002 2.09017 A65 1.57046 0.00000 -0.00004 0.00016 0.00012 1.57058 A66 2.59109 0.00000 -0.00001 0.00022 0.00021 2.59129 A67 2.07745 0.00000 0.00005 0.00029 0.00034 2.07779 A68 2.15683 0.00000 0.00013 0.00015 0.00029 2.15712 D1 -2.38627 0.00000 0.00037 -0.00337 -0.00301 -2.38928 D2 0.75444 0.00000 0.00018 -0.00441 -0.00422 0.75021 D3 2.38460 0.00000 0.00006 -0.00250 -0.00243 2.38217 D4 -0.75788 0.00000 -0.00012 -0.00353 -0.00365 -0.76152 D5 0.76254 0.00000 -0.00150 -0.00433 -0.00583 0.75671 D6 -2.37994 0.00000 -0.00168 -0.00536 -0.00705 -2.38698 D7 -0.78012 0.00000 -0.00118 -0.00493 -0.00611 -0.78623 D8 2.36059 0.00000 -0.00136 -0.00596 -0.00732 2.35326 D9 -3.13706 0.00000 -0.00126 -0.00092 -0.00218 -3.13924 D10 2.20563 0.00001 -0.00127 -0.00110 -0.00238 2.20325 D11 -1.47217 0.00001 -0.00140 -0.00025 -0.00165 -1.47382 D12 -0.00038 0.00000 0.00001 -0.00027 -0.00026 -0.00063 D13 -0.94087 0.00000 0.00000 -0.00045 -0.00045 -0.94133 D14 1.66451 0.00000 -0.00012 0.00040 0.00028 1.66479 D15 3.12599 0.00000 -0.00087 -0.00186 -0.00274 3.12325 D16 -2.21707 0.00000 -0.00086 -0.00224 -0.00311 -2.22018 D17 1.46130 0.00000 -0.00076 -0.00214 -0.00290 1.45840 D18 0.00024 0.00000 -0.00001 -0.00019 -0.00019 0.00005 D19 0.94037 0.00000 0.00000 -0.00057 -0.00057 0.93980 D20 -1.66444 0.00000 0.00010 -0.00046 -0.00036 -1.66480 D21 3.13694 0.00000 0.00129 0.00093 0.00221 3.13916 D22 2.19655 0.00000 0.00129 0.00126 0.00255 2.19911 D23 -1.48807 -0.00001 0.00133 0.00076 0.00209 -1.48598 D24 0.00038 0.00000 -0.00001 0.00027 0.00026 0.00063 D25 -0.94002 0.00000 0.00000 0.00060 0.00060 -0.93942 D26 1.65854 0.00000 0.00003 0.00010 0.00013 1.65867 D27 -3.12586 0.00000 0.00085 0.00186 0.00271 -3.12315 D28 1.49926 0.00000 0.00081 0.00149 0.00230 1.50157 D29 -2.18525 0.00000 0.00087 0.00215 0.00302 -2.18224 D30 -0.00024 0.00000 0.00001 0.00019 0.00019 -0.00005 D31 -1.65830 0.00000 -0.00003 -0.00018 -0.00021 -1.65851 D32 0.94036 0.00000 0.00003 0.00048 0.00050 0.94087 D33 3.14074 0.00000 -0.00018 -0.00104 -0.00121 3.13952 D34 -0.00080 0.00000 -0.00017 -0.00104 -0.00121 -0.00201 D35 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 -3.14153 0.00000 0.00001 -0.00003 -0.00002 -3.14154 D37 -3.14073 0.00000 0.00018 0.00104 0.00121 -3.13952 D38 0.00082 0.00000 0.00017 0.00105 0.00122 0.00203 D39 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D40 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D43 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14152 D44 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D47 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D48 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D49 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D50 -3.14157 0.00000 0.00000 0.00002 0.00003 -3.14154 D51 3.14158 0.00000 0.00000 0.00002 0.00001 3.14159 D52 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D53 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D54 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D55 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D56 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D57 0.00037 0.00000 -0.00001 0.00026 0.00025 0.00062 D58 0.91115 0.00000 -0.00002 0.00049 0.00047 0.91162 D59 -0.68677 0.00000 0.00001 0.00024 0.00025 -0.68652 D60 -0.00024 0.00000 0.00001 0.00018 0.00019 -0.00005 D61 0.68703 0.00000 0.00000 0.00012 0.00012 0.68715 D62 -0.91092 0.00000 0.00005 -0.00002 0.00003 -0.91089 D63 -0.00037 0.00000 0.00001 -0.00026 -0.00025 -0.00062 D64 0.91003 0.00000 -0.00001 -0.00009 -0.00010 0.90993 D65 -0.68531 0.00000 -0.00004 -0.00009 -0.00013 -0.68544 D66 0.00024 0.00000 -0.00001 -0.00018 -0.00019 0.00005 D67 -0.91036 0.00000 0.00000 -0.00031 -0.00031 -0.91067 D68 0.68522 0.00000 0.00003 -0.00035 -0.00032 0.68490 D69 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D70 -0.95220 0.00000 -0.00010 -0.00007 -0.00017 -0.95237 D71 0.95126 0.00000 -0.00009 -0.00011 -0.00021 0.95106 D72 -0.00100 0.00000 -0.00020 -0.00015 -0.00035 -0.00134 D73 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 D74 0.32828 0.00000 -0.00013 -0.00001 -0.00013 0.32815 D75 -0.31269 0.00000 -0.00026 0.00094 0.00068 -0.31201 D76 0.01565 0.00001 -0.00038 0.00089 0.00051 0.01617 D77 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 D78 -0.32886 0.00000 0.00007 0.00036 0.00044 -0.32842 D79 0.31245 0.00000 0.00028 -0.00085 -0.00057 0.31188 D80 -0.01635 0.00000 0.00036 -0.00052 -0.00016 -0.01651 D81 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D82 -0.95089 0.00000 0.00008 -0.00004 0.00004 -0.95085 D83 0.95234 0.00000 0.00010 -0.00006 0.00004 0.95238 D84 0.00139 0.00000 0.00018 -0.00007 0.00011 0.00150 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.018908 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-1.641354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 21:55:03 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017897 0.000682 -0.257423 2 7 0 0.005816 -0.010530 2.122184 3 6 0 1.172970 -0.010733 2.820212 4 6 0 -1.168280 -0.014391 2.808421 5 6 0 1.207817 -0.014785 4.225002 6 6 0 -1.217147 -0.018567 4.212857 7 6 0 -0.008250 -0.018758 4.934329 8 1 0 2.086592 -0.007527 2.233532 9 1 0 -2.076012 -0.014051 2.212684 10 1 0 2.162553 -0.014778 4.741518 11 1 0 -2.176996 -0.021514 4.719796 12 1 0 -0.013659 -0.021898 6.020884 13 47 0 -0.005343 0.053829 -4.615155 14 47 0 -1.462587 1.398877 -2.360696 15 47 0 -1.429175 -1.380629 -2.393311 16 47 0 1.473140 -1.345772 -2.407436 17 47 0 1.441219 1.433022 -2.374925 18 47 0 0.027972 -2.724813 -4.455593 19 47 0 3.847668 0.077200 -2.876035 20 47 0 -0.037462 2.828479 -4.386474 21 47 0 -3.845046 -0.014081 -2.813580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379665 0.000000 3 C 3.287273 1.359960 0.000000 4 C 3.287346 1.359940 2.341282 0.000000 5 C 4.637703 2.422120 1.405228 2.766322 0.000000 6 C 4.637792 2.422110 2.766257 1.405292 2.424997 7 C 5.191855 2.812192 2.421742 2.421812 1.407827 8 H 3.237966 2.083756 1.085776 3.305259 2.176753 9 H 3.238226 2.083797 3.305297 1.085763 3.851358 10 H 5.439595 3.392999 2.161181 3.851143 1.085500 11 H 5.439740 3.392989 3.851079 2.161230 3.420792 12 H 6.278427 3.898765 3.413578 3.413666 2.171922 13 Ag 4.358118 6.737656 7.528431 7.514424 8.923275 14 Ag 2.927548 4.923297 5.981219 5.366910 7.245752 15 Ag 2.926440 4.932146 5.985699 5.384486 7.254056 16 Ag 2.924589 4.945035 5.403770 5.996235 6.769871 17 Ag 2.925963 4.936418 5.398689 5.980934 6.760892 18 Ag 5.005302 7.115826 7.849496 7.844954 9.170006 19 Ag 4.640056 6.304737 6.293566 7.581633 7.576411 20 Ag 5.004854 7.101020 7.839809 7.818387 9.153818 21 Ag 4.632115 6.260265 7.544542 6.226715 8.664471 6 7 8 9 10 6 C 0.000000 7 C 1.407819 0.000000 8 H 3.851304 3.418010 0.000000 9 H 2.176778 3.418043 4.162662 0.000000 10 H 3.420799 2.179352 2.509146 4.935629 0.000000 11 H 1.085498 2.179333 4.935574 2.509157 4.339608 12 H 2.171947 1.086572 4.330739 4.330791 2.524426 13 Ag 8.911089 9.549761 7.161318 7.135241 9.604780 14 Ag 6.729115 7.572462 5.973406 4.825812 8.098241 15 Ag 6.748454 7.587360 5.971072 4.847796 8.103816 16 Ag 7.268246 7.606379 4.868861 5.976242 7.304408 17 Ag 7.250717 7.591695 4.871300 5.959119 7.297959 18 Ag 9.166031 9.772138 7.507726 7.499393 9.822809 19 Ag 8.712859 8.710861 5.405205 7.809825 7.802255 20 Ag 9.134869 9.746024 7.508596 7.468906 9.810424 21 Ag 7.501780 8.645874 7.788307 5.328490 9.652500 11 12 13 14 15 11 H 0.000000 12 H 2.524451 0.000000 13 Ag 9.584523 10.636312 0.000000 14 Ag 7.256808 8.623739 3.002549 0.000000 15 Ag 7.280297 8.639937 3.003591 2.779898 0.000000 16 Ag 8.116316 8.660241 3.003135 4.019176 2.902558 17 Ag 8.095816 8.644251 3.002224 2.904042 4.019469 18 Ag 9.816185 10.819614 2.783419 4.859545 2.860614 19 Ag 9.695513 9.699218 4.227384 5.496473 5.495758 20 Ag 9.778764 10.790658 2.784243 2.859811 4.860674 21 Ag 7.715841 9.629503 4.241887 2.806718 2.807226 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779168 0.000000 18 Ag 2.860981 4.859428 0.000000 19 Ag 2.807635 2.807198 4.993631 0.000000 20 Ag 4.860338 2.860092 5.554108 4.994517 0.000000 21 Ag 5.497405 5.498284 5.004453 7.693509 5.005181 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108068 -0.056249 -0.015731 2 7 0 -4.487484 -0.090492 -0.012644 3 6 0 -5.162666 -1.270974 -0.021717 4 6 0 -5.196439 1.069957 0.000682 5 6 0 -6.566511 -1.333186 -0.017795 6 6 0 -6.601559 1.091447 0.005412 7 6 0 -7.299368 -0.131226 -0.003976 8 1 0 -4.558318 -2.172951 -0.032198 9 1 0 -4.618480 1.989086 0.007606 10 1 0 -7.064349 -2.297763 -0.025369 11 1 0 -7.127080 2.041192 0.016193 12 1 0 -8.385821 -0.146990 -0.000588 13 47 0 2.248632 0.051453 0.011734 14 47 0 -0.025405 1.449477 1.386355 15 47 0 -0.009292 1.447399 -1.393496 16 47 0 0.061497 -1.454295 -1.391114 17 47 0 0.045513 -1.453698 1.388008 18 47 0 2.072612 0.045712 -2.766108 19 47 0 0.584962 -3.834791 0.002457 20 47 0 2.036489 0.048465 2.787881 21 47 0 0.372329 3.855778 -0.002599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762822 0.0696388 0.0565768 Leave Link 202 at Thu Jul 17 21:55:14 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2327594527 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 Thu Jul 17 21:55:25 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 21:55:51 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 21:56:02 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 21:56:13 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30572178504 DIIS: error= 5.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30572178504 IErMin= 1 ErrMin= 5.94D-04 ErrMax= 5.94D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=1.65D-03 OVMax= 2.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -1706.30576523980 Delta-E= -0.000043454762 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576523980 IErMin= 2 ErrMin= 8.35D-05 ErrMax= 8.35D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.02D-04 DE=-4.35D-05 OVMax= 3.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 1.10D+00 E= -1706.30576586728 Delta-E= -0.000000627479 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576586728 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.380D+00 0.656D+00 Coeff: -0.364D-01 0.380D+00 0.656D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=7.86D-05 DE=-6.27D-07 OVMax= 1.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.10D+00 7.13D-01 E= -1706.30576586735 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576586735 IErMin= 3 ErrMin= 1.26D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-02 0.782D-01 0.492D+00 0.439D+00 Coeff: -0.910D-02 0.782D-01 0.492D+00 0.439D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=4.52D-05 DE=-6.82D-11 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.60D-07 CP: 1.00D+00 1.10D+00 7.81D-01 4.24D-01 E= -1706.30576592770 Delta-E= -0.000000060355 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576592770 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.101D-01 0.203D+00 0.232D+00 0.557D+00 Coeff: -0.191D-02 0.101D-01 0.203D+00 0.232D+00 0.557D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=1.90D-05 DE=-6.04D-08 OVMax= 3.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.10D+00 7.99D-01 4.89D-01 6.18D-01 E= -1706.30576592922 Delta-E= -0.000000001521 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576592922 IErMin= 6 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.989D-02 0.270D-01 0.553D-01 0.344D+00 0.583D+00 Coeff: 0.621D-03-0.989D-02 0.270D-01 0.553D-01 0.344D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=5.62D-06 DE=-1.52D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.10D+00 8.06D-01 4.83D-01 6.74D-01 CP: 6.06D-01 E= -1706.30576593178 Delta-E= -0.000000002560 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576593178 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.599D-02 0.642D-03 0.148D-01 0.151D+00 0.305D+00 Coeff-Com: 0.534D+00 Coeff: 0.451D-03-0.599D-02 0.642D-03 0.148D-01 0.151D+00 0.305D+00 Coeff: 0.534D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=1.44D-06 DE=-2.56D-09 OVMax= 2.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.10D+00 8.05D-01 4.87D-01 6.82D-01 CP: 6.46D-01 5.91D-01 E= -1706.30576593015 Delta-E= 0.000000001635 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576593178 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.277D-02-0.254D-02 0.324D-02 0.604D-01 0.130D+00 Coeff-Com: 0.334D+00 0.477D+00 Coeff: 0.222D-03-0.277D-02-0.254D-02 0.324D-02 0.604D-01 0.130D+00 Coeff: 0.334D+00 0.477D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=5.99D-07 DE= 1.64D-09 OVMax= 1.25D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 1.00D+00 1.10D+00 8.04D-01 4.87D-01 6.92D-01 CP: 6.36D-01 6.28D-01 5.12D-01 E= -1706.30576593040 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576593178 IErMin= 9 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.777D-03-0.136D-02-0.901D-04 0.152D-01 0.337D-01 Coeff-Com: 0.110D+00 0.233D+00 0.610D+00 Coeff: 0.663D-04-0.777D-03-0.136D-02-0.901D-04 0.152D-01 0.337D-01 Coeff: 0.110D+00 0.233D+00 0.610D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=1.60D-07 DE=-2.54D-10 OVMax= 4.75D-07 SCF Done: E(RB+HF-LYP) = -1706.30576593 A.U. after 9 cycles Convg = 0.4791D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793668161D+02 PE=-1.014405981657D+04 EE= 4.434041924375D+03 Leave Link 502 at Thu Jul 17 22:02:17 2008, MaxMem= 1009254400 cpu: 1397.7 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 22:02:50 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 22:03:01 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 22:05:38 2008, MaxMem= 1009254400 cpu: 587.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02177842D+00-5.33307795D-02 1.69032744D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000021560 0.000022766 -0.000010127 2 7 -0.000013557 -0.000013073 0.000033637 3 6 -0.000017227 0.000000744 -0.000025589 4 6 0.000015217 -0.000004557 -0.000026791 5 6 -0.000005106 -0.000000162 0.000014408 6 6 0.000001855 -0.000000623 0.000013437 7 6 -0.000002126 0.000000259 -0.000014761 8 1 0.000001830 0.000000397 0.000000710 9 1 -0.000003170 -0.000000164 -0.000001220 10 1 -0.000000623 -0.000000449 0.000000721 11 1 -0.000003130 -0.000000534 -0.000001354 12 1 -0.000002457 -0.000001059 0.000003065 13 47 0.000020119 0.000005471 0.000007417 14 47 0.000005966 0.000003649 -0.000005297 15 47 0.000014685 -0.000003242 -0.000008166 16 47 -0.000015705 -0.000000563 0.000005786 17 47 -0.000013073 -0.000003330 0.000009280 18 47 0.000001998 -0.000000865 0.000009636 19 47 -0.000000672 0.000000471 -0.000011667 20 47 0.000003800 -0.000005488 -0.000000065 21 47 -0.000010185 0.000000353 0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033637 RMS 0.000010555 Leave Link 716 at Thu Jul 17 22:05:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020939 RMS 0.000003572 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 56 Trust test=-1.81D+00 RLast= 1.39D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96182. Iteration 1 RMS(Cart)= 0.00255866 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49691 0.00000 -0.00013 0.00000 -0.00013 4.49679 R2 5.53226 0.00000 0.00030 0.00000 0.00030 5.53256 R3 5.53017 -0.00001 -0.00096 0.00000 -0.00096 5.52921 R4 5.52667 -0.00001 -0.00112 0.00000 -0.00112 5.52555 R5 5.52927 0.00000 0.00059 0.00000 0.00059 5.52986 R6 2.56995 -0.00002 -0.00009 0.00000 -0.00009 2.56986 R7 2.56991 -0.00002 -0.00008 0.00000 -0.00008 2.56983 R8 2.65550 0.00001 0.00005 0.00000 0.00005 2.65554 R9 2.05182 0.00000 0.00001 0.00000 0.00001 2.05183 R10 2.65562 0.00001 0.00004 0.00000 0.00004 2.65566 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66041 -0.00001 -0.00002 0.00000 -0.00002 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 -0.00001 -0.00002 0.00000 -0.00002 2.66038 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05332 0.00000 0.00002 0.00000 0.00002 2.05334 R17 5.67400 0.00000 0.00066 0.00000 0.00066 5.67465 R18 5.67596 0.00000 -0.00028 0.00000 -0.00028 5.67569 R19 5.67510 0.00000 -0.00006 0.00000 -0.00006 5.67504 R20 5.67338 0.00000 0.00103 0.00000 0.00103 5.67441 R21 5.25990 0.00000 0.00039 0.00000 0.00039 5.26029 R22 7.98860 -0.00001 0.00020 0.00000 0.00020 7.98880 R23 5.26146 0.00000 0.00000 0.00000 0.00000 5.26145 R24 8.01601 0.00001 -0.00153 0.00000 -0.00153 8.01447 R25 5.25325 0.00000 0.00018 0.00000 0.00018 5.25343 R26 5.48784 0.00000 -0.00002 0.00000 -0.00002 5.48782 R27 5.40426 0.00000 -0.00015 0.00000 -0.00015 5.40411 R28 5.30393 0.00000 0.00036 0.00000 0.00036 5.30429 R29 5.48504 -0.00001 -0.00102 0.00000 -0.00102 5.48402 R30 5.40578 0.00000 -0.00046 0.00000 -0.00046 5.40532 R31 5.30489 0.00000 0.00031 0.00000 0.00031 5.30520 R32 5.25187 0.00000 0.00023 0.00000 0.00023 5.25210 R33 5.40647 0.00000 -0.00043 0.00000 -0.00043 5.40605 R34 5.30566 0.00000 0.00016 0.00000 0.00016 5.30582 R35 5.30484 0.00000 0.00040 0.00000 0.00040 5.30524 R36 5.40479 0.00000 -0.00012 0.00000 -0.00012 5.40467 A1 2.37188 0.00000 0.00101 0.00000 0.00101 2.37289 A2 2.38199 0.00000 -0.00028 0.00000 -0.00028 2.38170 A3 2.39719 0.00000 -0.00104 0.00000 -0.00104 2.39615 A4 2.38686 0.00000 0.00025 0.00000 0.00025 2.38710 A5 1.51412 0.00000 0.00003 0.00000 0.00003 1.51415 A6 1.51417 0.00000 0.00006 0.00000 0.00006 1.51423 A7 2.10471 -0.00001 -0.00003 0.00000 -0.00003 2.10468 A8 2.10481 -0.00001 -0.00008 0.00000 -0.00008 2.10473 A9 2.07367 0.00001 0.00011 0.00000 0.00011 2.07377 A10 2.13459 0.00000 -0.00005 0.00000 -0.00005 2.13454 A11 2.03176 0.00000 0.00006 0.00000 0.00006 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13451 0.00000 -0.00004 0.00000 -0.00004 2.13447 A14 2.03187 0.00000 0.00005 0.00000 0.00005 2.03192 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07405 0.00000 -0.00003 0.00000 -0.00003 2.07402 A17 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A18 2.11763 0.00000 0.00002 0.00000 0.00002 2.11766 A19 2.07408 0.00000 -0.00003 0.00000 -0.00003 2.07405 A20 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11762 0.00000 0.00002 0.00000 0.00002 2.11764 A22 2.07548 0.00000 0.00004 0.00000 0.00004 2.07552 A23 2.10383 0.00000 -0.00002 0.00000 -0.00002 2.10381 A24 2.10388 0.00000 -0.00002 0.00000 -0.00002 2.10386 A25 1.46634 0.00000 -0.00020 0.00000 -0.00020 1.46614 A26 1.99321 0.00000 -0.00011 0.00000 -0.00011 1.99311 A27 1.70216 0.00000 -0.00012 0.00000 -0.00012 1.70203 A28 1.46643 0.00000 -0.00012 0.00000 -0.00012 1.46631 A29 1.70155 0.00000 -0.00014 0.00000 -0.00014 1.70141 A30 1.99293 0.00000 -0.00011 0.00000 -0.00011 1.99282 A31 1.99297 0.00000 -0.00019 0.00000 -0.00019 1.99277 A32 1.69709 0.00000 0.00011 0.00000 0.00011 1.69720 A33 1.99332 0.00000 -0.00016 0.00000 -0.00016 1.99315 A34 1.69772 0.00000 0.00015 0.00000 0.00015 1.69787 A35 1.54182 0.00000 -0.00016 0.00000 -0.00016 1.54166 A36 3.00201 0.00000 -0.00030 0.00000 -0.00030 3.00171 A37 1.54130 0.00000 0.00000 0.00000 0.00000 1.54130 A38 1.54201 0.00000 -0.00005 0.00000 -0.00005 1.54196 A39 2.27889 0.00000 0.00021 0.00000 0.00021 2.27910 A40 1.54142 0.00000 -0.00001 0.00000 -0.00001 1.54141 A41 1.65094 0.00000 -0.00012 0.00000 -0.00012 1.65082 A42 2.08939 0.00000 0.00009 0.00000 0.00009 2.08948 A43 1.88048 0.00000 0.00012 0.00000 0.00012 1.88060 A44 1.57048 0.00000 -0.00003 0.00000 -0.00003 1.57045 A45 2.07776 0.00000 -0.00022 0.00000 -0.00022 2.07754 A46 2.59423 0.00000 -0.00020 0.00000 -0.00020 2.59403 A47 2.16562 0.00000 -0.00061 0.00000 -0.00061 2.16501 A48 1.65095 0.00000 0.00031 0.00000 0.00031 1.65126 A49 2.08988 0.00000 0.00003 0.00000 0.00003 2.08991 A50 1.88078 0.00000 0.00046 0.00000 0.00046 1.88123 A51 1.57086 0.00000 0.00004 0.00000 0.00004 1.57090 A52 2.07648 0.00000 0.00030 0.00000 0.00030 2.07678 A53 2.59431 0.00000 -0.00011 0.00000 -0.00011 2.59420 A54 2.16420 0.00000 -0.00037 0.00000 -0.00037 2.16383 A55 1.65179 0.00000 0.00029 0.00000 0.00029 1.65208 A56 2.09077 0.00000 0.00007 0.00000 0.00007 2.09084 A57 1.88619 0.00000 0.00027 0.00000 0.00027 1.88646 A58 1.57126 0.00000 0.00015 0.00000 0.00015 1.57141 A59 2.59167 0.00000 0.00014 0.00000 0.00014 2.59182 A60 2.07662 0.00000 0.00033 0.00000 0.00033 2.07695 A61 2.15558 0.00000 -0.00004 0.00000 -0.00004 2.15554 A62 1.65163 0.00000 -0.00025 0.00000 -0.00025 1.65138 A63 1.88573 0.00000 -0.00023 0.00000 -0.00023 1.88550 A64 2.09017 0.00000 -0.00001 0.00000 -0.00001 2.09016 A65 1.57058 0.00000 -0.00016 0.00000 -0.00016 1.57042 A66 2.59129 0.00000 -0.00021 0.00000 -0.00021 2.59108 A67 2.07779 0.00000 -0.00027 0.00000 -0.00027 2.07753 A68 2.15712 0.00000 -0.00012 0.00000 -0.00012 2.15699 D1 -2.38928 0.00000 0.00332 0.00000 0.00332 -2.38597 D2 0.75021 0.00000 0.00427 0.00000 0.00427 0.75449 D3 2.38217 0.00000 0.00241 0.00000 0.00241 2.38458 D4 -0.76152 0.00000 0.00337 0.00000 0.00337 -0.75816 D5 0.75671 0.00001 0.00388 0.00000 0.00388 0.76059 D6 -2.38698 0.00001 0.00484 0.00000 0.00484 -2.38214 D7 -0.78623 0.00000 0.00452 0.00000 0.00452 -0.78171 D8 2.35326 0.00000 0.00547 0.00000 0.00547 2.35874 D9 -3.13924 0.00001 0.00065 0.00000 0.00065 -3.13859 D10 2.20325 0.00001 0.00082 0.00000 0.00082 2.20407 D11 -1.47382 0.00001 -0.00002 0.00000 -0.00002 -1.47384 D12 -0.00063 0.00000 0.00026 0.00000 0.00026 -0.00037 D13 -0.94133 0.00000 0.00043 0.00000 0.00043 -0.94089 D14 1.66479 0.00000 -0.00041 0.00000 -0.00041 1.66438 D15 3.12325 0.00000 0.00163 0.00000 0.00163 3.12488 D16 -2.22018 0.00000 0.00200 0.00000 0.00200 -2.21818 D17 1.45840 0.00000 0.00191 0.00000 0.00191 1.46031 D18 0.00005 0.00000 0.00018 0.00000 0.00018 0.00023 D19 0.93980 0.00000 0.00055 0.00000 0.00055 0.94035 D20 -1.66480 0.00000 0.00046 0.00000 0.00046 -1.66434 D21 3.13916 -0.00001 -0.00065 0.00000 -0.00065 3.13851 D22 2.19911 -0.00001 -0.00097 0.00000 -0.00097 2.19814 D23 -1.48598 -0.00001 -0.00048 0.00000 -0.00048 -1.48647 D24 0.00063 0.00000 -0.00026 0.00000 -0.00026 0.00037 D25 -0.93942 0.00000 -0.00057 0.00000 -0.00057 -0.94000 D26 1.65867 0.00000 -0.00009 0.00000 -0.00009 1.65858 D27 -3.12315 0.00000 -0.00163 0.00000 -0.00163 -3.12478 D28 1.50157 0.00000 -0.00128 0.00000 -0.00128 1.50029 D29 -2.18224 0.00000 -0.00190 0.00000 -0.00190 -2.18414 D30 -0.00005 0.00000 -0.00018 0.00000 -0.00018 -0.00023 D31 -1.65851 0.00000 0.00017 0.00000 0.00017 -1.65834 D32 0.94087 0.00000 -0.00045 0.00000 -0.00045 0.94041 D33 3.13952 0.00000 0.00096 0.00000 0.00096 3.14049 D34 -0.00201 0.00000 0.00097 0.00000 0.00097 -0.00104 D35 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 D36 -3.14154 0.00000 0.00003 0.00000 0.00003 -3.14152 D37 -3.13952 0.00000 -0.00096 0.00000 -0.00096 -3.14048 D38 0.00203 0.00000 -0.00097 0.00000 -0.00097 0.00106 D39 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D40 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D41 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D44 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D47 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14154 D48 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D49 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D50 -3.14154 0.00000 -0.00002 0.00000 -0.00002 -3.14157 D51 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D52 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D53 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D54 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D55 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14155 D56 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D57 0.00062 0.00000 -0.00025 0.00000 -0.00025 0.00036 D58 0.91162 0.00000 -0.00048 0.00000 -0.00048 0.91114 D59 -0.68652 0.00000 -0.00023 0.00000 -0.00023 -0.68675 D60 -0.00005 0.00000 -0.00017 0.00000 -0.00017 -0.00022 D61 0.68715 0.00000 -0.00011 0.00000 -0.00011 0.68704 D62 -0.91089 0.00000 0.00003 0.00000 0.00003 -0.91087 D63 -0.00062 0.00000 0.00025 0.00000 0.00025 -0.00037 D64 0.90993 0.00000 0.00008 0.00000 0.00008 0.91001 D65 -0.68544 0.00000 0.00008 0.00000 0.00008 -0.68537 D66 0.00005 0.00000 0.00017 0.00000 0.00017 0.00022 D67 -0.91067 0.00000 0.00030 0.00000 0.00030 -0.91038 D68 0.68490 0.00000 0.00034 0.00000 0.00034 0.68524 D69 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D70 -0.95237 0.00000 0.00005 0.00000 0.00005 -0.95232 D71 0.95106 0.00000 0.00009 0.00000 0.00009 0.95115 D72 -0.00134 0.00000 0.00010 0.00000 0.00010 -0.00124 D73 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00007 D74 0.32815 0.00000 -0.00002 0.00000 -0.00002 0.32813 D75 -0.31201 0.00000 -0.00095 0.00000 -0.00095 -0.31296 D76 0.01617 0.00001 -0.00093 0.00000 -0.00093 0.01524 D77 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00007 D78 -0.32842 0.00000 -0.00033 0.00000 -0.00033 -0.32876 D79 0.31188 0.00000 0.00087 0.00000 0.00087 0.31275 D80 -0.01651 -0.00001 0.00057 0.00000 0.00057 -0.01594 D81 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D82 -0.95085 0.00000 0.00006 0.00000 0.00006 -0.95079 D83 0.95238 0.00000 0.00008 0.00000 0.00008 0.95246 D84 0.00150 0.00000 0.00010 0.00000 0.00010 0.00160 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.014363 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-2.728591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 22:06:00 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017020 0.002800 -0.257323 2 7 0 0.005559 -0.009027 2.122218 3 6 0 1.172864 -0.006580 2.819899 4 6 0 -1.168364 -0.017016 2.808627 5 6 0 1.208047 -0.012036 4.224700 6 6 0 -1.216914 -0.022839 4.213088 7 6 0 -0.007851 -0.020308 4.934260 8 1 0 2.086346 -0.000078 2.233020 9 1 0 -2.076231 -0.018649 2.213088 10 1 0 2.162896 -0.009807 4.741004 11 1 0 -2.176638 -0.029114 4.720236 12 1 0 -0.013008 -0.024648 6.020820 13 47 0 -0.005146 0.052438 -4.615238 14 47 0 -1.461279 1.401514 -2.362005 15 47 0 -1.430782 -1.378149 -2.392255 16 47 0 1.471034 -1.346480 -2.405588 17 47 0 1.442554 1.432503 -2.375548 18 47 0 0.025197 -2.726260 -4.452460 19 47 0 3.847534 0.073064 -2.875096 20 47 0 -0.034124 2.827316 -4.388924 21 47 0 -3.845026 -0.009380 -2.815732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379598 0.000000 3 C 3.287151 1.359914 0.000000 4 C 3.287184 1.359895 2.341278 0.000000 5 C 4.637596 2.422069 1.405252 2.766336 0.000000 6 C 4.637654 2.422059 2.766275 1.405312 2.425013 7 C 5.191695 2.812097 2.421735 2.421800 1.407818 8 H 3.237890 2.083755 1.085780 3.305260 2.176773 9 H 3.238069 2.083794 3.305296 1.085768 3.851377 10 H 5.439505 3.392955 2.161208 3.851159 1.085501 11 H 5.439601 3.392947 3.851098 2.161253 3.420810 12 H 6.278275 3.898678 3.413578 3.413662 2.171908 13 Ag 4.358254 6.737745 7.528111 7.514764 8.923032 14 Ag 2.927705 4.924378 5.981101 5.369681 7.246248 15 Ag 2.925933 4.931332 5.985543 5.382446 7.253535 16 Ag 2.923996 4.943422 5.402772 5.993491 6.768354 17 Ag 2.926274 4.936888 5.397811 5.982782 6.760545 18 Ag 5.004699 7.114080 7.848631 7.841427 9.168383 19 Ag 4.640098 6.304019 6.292310 7.581032 7.575040 20 Ag 5.005060 7.102209 7.839318 7.821858 9.154202 21 Ag 4.632602 6.261817 7.545830 6.228804 8.666096 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176797 3.418037 4.162666 0.000000 10 H 3.420816 2.179358 2.509171 4.935649 0.000000 11 H 1.085499 2.179340 4.935597 2.509180 4.339627 12 H 2.171932 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911420 9.549776 7.160708 7.135859 9.604350 14 Ag 6.732039 7.574267 5.971965 4.829753 8.098099 15 Ag 6.746345 7.585927 5.971804 4.845001 8.103719 16 Ag 7.265257 7.603894 4.869095 5.973139 7.303365 17 Ag 7.252650 7.592604 4.868846 5.961819 7.296881 18 Ag 9.162044 9.769022 7.508399 7.495111 9.821846 19 Ag 8.712071 8.709693 5.403701 7.809547 7.800631 20 Ag 9.138763 9.748406 7.506043 7.473706 9.809778 21 Ag 7.504097 8.647914 7.789169 5.330831 9.653983 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.585046 10.636341 0.000000 14 Ag 7.260619 8.625729 3.002896 0.000000 15 Ag 7.277619 8.638396 3.003443 2.779995 0.000000 16 Ag 8.112850 8.657596 3.003104 4.018934 2.902020 17 Ag 8.098459 8.645285 3.002770 2.904030 4.019467 18 Ag 9.811271 10.816181 2.783627 4.859848 2.860371 19 Ag 9.694852 9.697972 4.227489 5.496502 5.495432 20 Ag 9.783985 10.793374 2.784242 2.859734 4.860378 21 Ag 7.718467 9.631680 4.241075 2.806909 2.807389 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779292 0.000000 18 Ag 2.860756 4.859812 0.000000 19 Ag 2.807720 2.807410 4.993451 0.000000 20 Ag 4.860010 2.860028 5.554255 4.994482 0.000000 21 Ag 5.496958 5.498299 5.003892 7.693230 5.004472 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108192 -0.053401 -0.013001 2 7 0 -4.487566 -0.085863 -0.009617 3 6 0 -5.163570 -1.265845 -0.014745 4 6 0 -5.195546 1.075175 -0.001184 5 6 0 -6.567488 -1.326965 -0.011652 6 6 0 -6.600672 1.097780 0.002401 7 6 0 -7.299391 -0.124387 -0.002923 8 1 0 -4.559914 -2.168328 -0.021356 9 1 0 -4.616875 1.993879 0.002740 10 1 0 -7.066070 -2.291179 -0.015964 11 1 0 -7.125463 2.047968 0.009209 12 1 0 -8.385867 -0.139296 -0.000318 13 47 0 2.248804 0.048912 0.009220 14 47 0 -0.022040 1.449310 1.387458 15 47 0 -0.009389 1.447624 -1.392507 16 47 0 0.057664 -1.453620 -1.390756 17 47 0 0.045256 -1.453941 1.388508 18 47 0 2.068468 0.043798 -2.768554 19 47 0 0.580182 -3.835325 0.001275 20 47 0 2.040123 0.045499 2.785629 21 47 0 0.378423 3.855259 -0.001705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762837 0.0696400 0.0565804 Leave Link 202 at Thu Jul 17 22:06:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2687872748 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 Thu Jul 17 22:06:22 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 22:06:48 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 22:06:59 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu Jul 17 22:07:10 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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30573704934 DIIS: error= 4.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30573704934 IErMin= 1 ErrMin= 4.82D-04 ErrMax= 4.82D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.31D-03 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -1706.30576576961 Delta-E= -0.000028720265 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576576961 IErMin= 2 ErrMin= 6.77D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-01 0.109D+01 Coeff: -0.937D-01 0.109D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=1.58D-04 DE=-2.87D-05 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.09D+00 E= -1706.30576617006 Delta-E= -0.000000400451 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576617006 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.428D+00 0.612D+00 Coeff: -0.403D-01 0.428D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=6.67D-05 DE=-4.00D-07 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 7.03D-01 E= -1706.30576618763 Delta-E= -0.000000017571 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576618763 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-02 0.858D-01 0.436D+00 0.488D+00 Coeff: -0.963D-02 0.858D-01 0.436D+00 0.488D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.51D-05 DE=-1.76D-08 OVMax= 8.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.10D+00 7.72D-01 4.72D-01 E= -1706.30576621709 Delta-E= -0.000000029466 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576621709 IErMin= 5 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.133D-01 0.206D+00 0.294D+00 0.488D+00 Coeff: -0.225D-02 0.133D-01 0.206D+00 0.294D+00 0.488D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.31D-05 DE=-2.95D-08 OVMax= 2.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.10D+00 7.82D-01 5.47D-01 5.98D-01 E= -1706.30576622349 Delta-E= -0.000000006399 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576622349 IErMin= 6 ErrMin= 7.70D-07 ErrMax= 7.70D-07 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-03-0.890D-02 0.352D-01 0.744D-01 0.275D+00 0.624D+00 Coeff: 0.483D-03-0.890D-02 0.352D-01 0.744D-01 0.275D+00 0.624D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.87D-06 DE=-6.40D-09 OVMax= 8.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.49D-08 CP: 1.00D+00 1.10D+00 7.90D-01 5.46D-01 6.49D-01 CP: 6.15D-01 E= -1706.30576622072 Delta-E= 0.000000002778 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.30576622349 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-03-0.662D-02 0.147D-02 0.183D-01 0.123D+00 0.375D+00 Coeff-Com: 0.488D+00 Coeff: 0.490D-03-0.662D-02 0.147D-02 0.183D-01 0.123D+00 0.375D+00 Coeff: 0.488D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=1.56D-06 DE= 2.78D-09 OVMax= 3.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.10D+00 7.91D-01 5.47D-01 6.45D-01 CP: 6.93D-01 5.39D-01 E= -1706.30576622223 Delta-E= -0.000000001509 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1706.30576622349 IErMin= 8 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.307D-02-0.221D-02 0.409D-02 0.474D-01 0.161D+00 Coeff-Com: 0.289D+00 0.503D+00 Coeff: 0.242D-03-0.307D-02-0.221D-02 0.409D-02 0.474D-01 0.161D+00 Coeff: 0.289D+00 0.503D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=6.17D-07 DE=-1.51D-09 OVMax= 1.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.73D-09 CP: 1.00D+00 1.10D+00 7.90D-01 5.49D-01 6.54D-01 CP: 6.81D-01 5.91D-01 5.05D-01 E= -1706.30576622181 Delta-E= 0.000000000415 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1706.30576622349 IErMin= 9 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.843D-04-0.102D-02-0.138D-02 0.306D-03 0.138D-01 0.503D-01 Coeff-Com: 0.107D+00 0.280D+00 0.551D+00 Coeff: 0.843D-04-0.102D-02-0.138D-02 0.306D-03 0.138D-01 0.503D-01 Coeff: 0.107D+00 0.280D+00 0.551D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=2.01D-07 DE= 4.15D-10 OVMax= 5.91D-07 SCF Done: E(RB+HF-LYP) = -1706.30576622 A.U. after 9 cycles Convg = 0.5007D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794910684D+02 PE=-1.014413183565D+04 EE= 4.434077791085D+03 Leave Link 502 at Thu Jul 17 22:13:12 2008, MaxMem= 1009254400 cpu: 1398.9 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 22:13:45 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 22:13:56 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 22:16:32 2008, MaxMem= 1009254400 cpu: 578.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187605D+00-5.05302274D-02 1.91028816D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019226 0.000043100 0.000003182 2 7 -0.000013291 -0.000015292 -0.000022482 3 6 0.000007984 0.000001769 0.000018093 4 6 -0.000009799 -0.000001621 0.000016621 5 6 0.000000130 0.000000644 -0.000008846 6 6 -0.000003173 0.000000552 -0.000009593 7 6 -0.000001961 -0.000000216 0.000009688 8 1 -0.000002451 -0.000001379 0.000000655 9 1 0.000001003 -0.000001611 -0.000000994 10 1 -0.000002457 -0.000000325 0.000001164 11 1 -0.000001128 -0.000000603 -0.000000694 12 1 -0.000002342 -0.000000688 -0.000001978 13 47 0.000020596 0.000004161 0.000016771 14 47 0.000002182 -0.000015228 -0.000007073 15 47 -0.000024116 0.000003908 -0.000012571 16 47 0.000020341 0.000002856 -0.000004776 17 47 -0.000008602 -0.000025169 0.000004244 18 47 0.000003151 0.000000276 -0.000003877 19 47 -0.000015599 0.000004492 -0.000005544 20 47 0.000003813 -0.000000757 -0.000003740 21 47 0.000006491 0.000001131 0.000011750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043100 RMS 0.000011054 Leave Link 716 at Thu Jul 17 22:16:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012245 RMS 0.000003248 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 56 Eigenvalues --- 0.00024 0.00051 0.00197 0.00312 0.00418 Eigenvalues --- 0.00757 0.01041 0.01228 0.01639 0.01852 Eigenvalues --- 0.02000 0.02000 0.02003 0.02011 0.02065 Eigenvalues --- 0.02137 0.02160 0.02385 0.02700 0.02937 Eigenvalues --- 0.03154 0.03222 0.03243 0.03503 0.04403 Eigenvalues --- 0.05751 0.06047 0.06285 0.06482 0.06849 Eigenvalues --- 0.07105 0.07700 0.08657 0.08966 0.09319 Eigenvalues --- 0.10417 0.12657 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16302 0.22000 0.22089 0.23985 Eigenvalues --- 0.24993 0.35038 0.35071 0.35201 0.35231 Eigenvalues --- 0.36292 0.40793 0.42170 0.44570 0.45814 Eigenvalues --- 0.53631 0.590231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26516981D-06. Quartic linear search produced a step of -0.94221. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.00791281 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004166 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 0.00000 0.00007 0.00007 4.49686 R2 5.53256 -0.00001 0.00001 -0.00194 -0.00192 5.53064 R3 5.52921 0.00001 -0.00004 0.00315 0.00312 5.53234 R4 5.52555 0.00001 -0.00004 0.00238 0.00234 5.52790 R5 5.52986 -0.00001 0.00002 -0.00252 -0.00249 5.52737 R6 2.56986 0.00001 0.00000 0.00007 0.00007 2.56993 R7 2.56983 0.00001 0.00000 0.00006 0.00006 2.56989 R8 2.65554 -0.00001 0.00000 -0.00005 -0.00004 2.65550 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05182 R10 2.65566 0.00000 0.00000 -0.00002 -0.00002 2.65563 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00001 0.00001 2.66039 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05333 R17 5.67465 0.00000 0.00002 -0.00017 -0.00014 5.67451 R18 5.67569 0.00000 -0.00001 -0.00040 -0.00041 5.67527 R19 5.67504 0.00000 0.00000 -0.00093 -0.00093 5.67411 R20 5.67441 -0.00001 0.00004 0.00004 0.00008 5.67449 R21 5.26029 0.00000 0.00001 0.00062 0.00065 5.26094 R22 7.98880 -0.00001 0.00001 -0.00249 -0.00250 7.98629 R23 5.26145 0.00000 0.00000 -0.00059 -0.00057 5.26089 R24 8.01447 0.00001 -0.00006 0.00360 0.00353 8.01800 R25 5.25343 0.00000 0.00001 0.00001 0.00003 5.25346 R26 5.48782 0.00000 0.00000 -0.00172 -0.00174 5.48608 R27 5.40411 0.00000 -0.00001 0.00053 0.00052 5.40463 R28 5.30429 -0.00001 0.00001 0.00006 0.00008 5.30437 R29 5.48402 0.00001 -0.00004 0.00313 0.00307 5.48709 R30 5.40532 0.00000 -0.00002 -0.00063 -0.00066 5.40466 R31 5.30520 -0.00001 0.00001 -0.00074 -0.00072 5.30447 R32 5.25210 -0.00001 0.00001 -0.00017 -0.00014 5.25196 R33 5.40605 0.00000 -0.00002 -0.00054 -0.00056 5.40548 R34 5.30582 0.00000 0.00001 -0.00035 -0.00034 5.30548 R35 5.30524 -0.00001 0.00001 0.00003 0.00005 5.30528 R36 5.40467 0.00000 0.00000 0.00103 0.00102 5.40569 A1 2.37289 0.00000 0.00004 0.00439 0.00440 2.37728 A2 2.38170 0.00000 -0.00001 -0.00734 -0.00736 2.37434 A3 2.39615 0.00000 -0.00004 -0.00438 -0.00445 2.39170 A4 2.38710 0.00001 0.00001 0.00737 0.00737 2.39447 A5 1.51415 0.00000 0.00000 -0.00005 -0.00005 1.51410 A6 1.51423 0.00000 0.00000 0.00009 0.00009 1.51432 A7 2.10468 0.00000 0.00000 -0.00001 -0.00001 2.10467 A8 2.10473 0.00000 0.00000 0.00010 0.00009 2.10483 A9 2.07377 -0.00001 0.00000 -0.00008 -0.00008 2.07369 A10 2.13454 0.00000 0.00000 0.00004 0.00004 2.13458 A11 2.03182 0.00000 0.00000 -0.00006 -0.00006 2.03176 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11684 A13 2.13447 0.00000 0.00000 0.00003 0.00003 2.13450 A14 2.03192 0.00000 0.00000 -0.00004 -0.00003 2.03189 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00002 0.00002 2.07404 A17 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11766 0.00000 0.00000 -0.00001 -0.00001 2.11764 A19 2.07405 0.00000 0.00000 0.00003 0.00002 2.07407 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 -0.00002 -0.00002 2.11762 A22 2.07552 0.00000 0.00000 -0.00004 -0.00003 2.07549 A23 2.10381 0.00000 0.00000 0.00001 0.00001 2.10382 A24 2.10386 0.00000 0.00000 0.00002 0.00002 2.10388 A25 1.46614 0.00000 -0.00001 0.00020 0.00019 1.46633 A26 1.99311 0.00000 0.00000 -0.00011 -0.00012 1.99299 A27 1.70203 0.00000 0.00000 0.00014 0.00014 1.70217 A28 1.46631 0.00000 0.00000 0.00025 0.00024 1.46655 A29 1.70141 0.00000 -0.00001 0.00098 0.00097 1.70238 A30 1.99282 0.00000 0.00000 0.00027 0.00027 1.99309 A31 1.99277 0.00000 -0.00001 0.00034 0.00034 1.99311 A32 1.69720 0.00000 0.00000 -0.00004 -0.00004 1.69716 A33 1.99315 0.00000 -0.00001 -0.00004 -0.00005 1.99311 A34 1.69787 0.00000 0.00001 -0.00080 -0.00080 1.69707 A35 1.54166 0.00000 -0.00001 0.00031 0.00030 1.54196 A36 3.00171 0.00000 -0.00001 0.00020 0.00018 3.00189 A37 1.54130 0.00000 0.00000 0.00009 0.00009 1.54139 A38 1.54196 0.00000 0.00000 -0.00003 -0.00004 1.54192 A39 2.27910 0.00000 0.00001 -0.00011 -0.00010 2.27900 A40 1.54141 0.00000 0.00000 -0.00021 -0.00021 1.54120 A41 1.65082 0.00000 0.00000 0.00026 0.00026 1.65108 A42 2.08948 0.00000 0.00000 0.00021 0.00021 2.08969 A43 1.88060 0.00000 0.00000 -0.00015 -0.00015 1.88045 A44 1.57045 0.00000 0.00000 0.00053 0.00053 1.57098 A45 2.07754 0.00000 -0.00001 -0.00018 -0.00018 2.07736 A46 2.59403 0.00000 -0.00001 0.00080 0.00079 2.59481 A47 2.16501 0.00000 -0.00002 0.00049 0.00046 2.16547 A48 1.65126 0.00000 0.00001 -0.00067 -0.00065 1.65060 A49 2.08991 0.00000 0.00000 -0.00055 -0.00054 2.08937 A50 1.88123 0.00000 0.00002 -0.00125 -0.00124 1.87999 A51 1.57090 0.00000 0.00000 -0.00057 -0.00057 1.57034 A52 2.07678 0.00000 0.00001 0.00021 0.00022 2.07701 A53 2.59420 0.00000 0.00000 -0.00002 -0.00003 2.59417 A54 2.16383 0.00000 -0.00001 0.00196 0.00195 2.16578 A55 1.65208 0.00000 0.00001 -0.00042 -0.00040 1.65168 A56 2.09084 0.00000 0.00000 -0.00033 -0.00033 2.09052 A57 1.88646 0.00000 0.00001 -0.00013 -0.00012 1.88634 A58 1.57141 0.00000 0.00001 -0.00036 -0.00035 1.57106 A59 2.59182 0.00000 0.00001 -0.00054 -0.00054 2.59128 A60 2.07695 0.00000 0.00001 0.00038 0.00040 2.07734 A61 2.15554 0.00000 0.00000 0.00016 0.00016 2.15570 A62 1.65138 0.00000 -0.00001 0.00033 0.00032 1.65171 A63 1.88550 0.00000 -0.00001 0.00103 0.00102 1.88653 A64 2.09016 0.00000 0.00000 0.00023 0.00024 2.09040 A65 1.57042 0.00000 -0.00001 0.00039 0.00038 1.57080 A66 2.59108 0.00000 -0.00001 0.00002 0.00001 2.59110 A67 2.07753 0.00000 -0.00001 -0.00037 -0.00038 2.07715 A68 2.15699 0.00000 0.00000 -0.00137 -0.00138 2.15562 D1 -2.38597 0.00000 0.00012 0.00142 0.00149 -2.38448 D2 0.75449 0.00000 0.00016 0.00282 0.00293 0.75742 D3 2.38458 0.00000 0.00009 0.00441 0.00455 2.38913 D4 -0.75816 0.00000 0.00013 0.00582 0.00600 -0.75216 D5 0.76059 0.00001 0.00015 0.01751 0.01760 0.77819 D6 -2.38214 0.00000 0.00018 0.01892 0.01905 -2.36310 D7 -0.78171 0.00000 0.00017 0.01431 0.01453 -0.76718 D8 2.35874 0.00000 0.00020 0.01572 0.01598 2.37471 D9 -3.13859 0.00001 0.00002 0.01088 0.01095 -3.12764 D10 2.20407 0.00001 0.00003 0.01095 0.01103 2.21510 D11 -1.47384 0.00001 0.00000 0.01198 0.01203 -1.46181 D12 -0.00037 0.00000 0.00001 -0.00007 -0.00006 -0.00044 D13 -0.94089 0.00000 0.00002 0.00000 0.00001 -0.94088 D14 1.66438 0.00000 -0.00002 0.00104 0.00101 1.66539 D15 3.12488 0.00000 0.00006 0.00702 0.00703 3.13191 D16 -2.21818 0.00000 0.00007 0.00703 0.00706 -2.21112 D17 1.46031 0.00000 0.00007 0.00613 0.00616 1.46647 D18 0.00023 0.00000 0.00001 0.00010 0.00010 0.00033 D19 0.94035 0.00000 0.00002 0.00011 0.00013 0.94049 D20 -1.66434 0.00000 0.00002 -0.00079 -0.00077 -1.66511 D21 3.13851 -0.00001 -0.00002 -0.01112 -0.01109 3.12742 D22 2.19814 0.00000 -0.00004 -0.01128 -0.01127 2.18687 D23 -1.48647 -0.00001 -0.00002 -0.01171 -0.01168 -1.49815 D24 0.00037 0.00000 -0.00001 0.00007 0.00006 0.00044 D25 -0.94000 0.00000 -0.00002 -0.00009 -0.00012 -0.94011 D26 1.65858 0.00000 0.00000 -0.00052 -0.00053 1.65805 D27 -3.12478 0.00000 -0.00006 -0.00680 -0.00691 -3.13169 D28 1.50029 0.00000 -0.00005 -0.00631 -0.00640 1.49389 D29 -2.18414 0.00000 -0.00007 -0.00691 -0.00703 -2.19117 D30 -0.00023 0.00000 -0.00001 -0.00010 -0.00010 -0.00033 D31 -1.65834 0.00000 0.00001 0.00039 0.00040 -1.65794 D32 0.94041 0.00000 -0.00002 -0.00021 -0.00023 0.94019 D33 3.14049 0.00000 0.00004 0.00136 0.00140 -3.14130 D34 -0.00104 0.00000 0.00004 0.00128 0.00131 0.00027 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 -3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14156 D37 -3.14048 0.00000 -0.00004 -0.00137 -0.00140 3.14130 D38 0.00106 0.00000 -0.00004 -0.00130 -0.00133 -0.00027 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14157 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D43 3.14151 0.00000 0.00000 0.00011 0.00011 -3.14157 D44 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D47 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D48 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14158 D51 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D55 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D56 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D57 0.00036 0.00000 -0.00001 0.00007 0.00006 0.00043 D58 0.91114 0.00000 -0.00002 0.00018 0.00016 0.91131 D59 -0.68675 0.00000 -0.00001 -0.00020 -0.00022 -0.68696 D60 -0.00022 0.00000 -0.00001 -0.00010 -0.00010 -0.00032 D61 0.68704 0.00000 0.00000 0.00000 0.00000 0.68704 D62 -0.91087 0.00000 0.00000 -0.00044 -0.00044 -0.91130 D63 -0.00037 0.00000 0.00001 -0.00007 -0.00006 -0.00043 D64 0.91001 0.00000 0.00000 0.00012 0.00012 0.91013 D65 -0.68537 0.00000 0.00000 0.00032 0.00032 -0.68505 D66 0.00022 0.00000 0.00001 0.00010 0.00010 0.00033 D67 -0.91038 0.00000 0.00001 0.00009 0.00010 -0.91027 D68 0.68524 0.00000 0.00001 -0.00018 -0.00017 0.68508 D69 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D70 -0.95232 0.00000 0.00000 0.00086 0.00087 -0.95146 D71 0.95115 0.00000 0.00000 0.00079 0.00079 0.95194 D72 -0.00124 0.00000 0.00000 0.00172 0.00172 0.00048 D73 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D74 0.32813 0.00000 0.00000 0.00160 0.00160 0.32974 D75 -0.31296 0.00000 -0.00004 0.00218 0.00214 -0.31082 D76 0.01524 0.00001 -0.00003 0.00371 0.00368 0.01892 D77 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D78 -0.32876 0.00000 -0.00001 -0.00105 -0.00107 -0.32982 D79 0.31275 0.00000 0.00003 -0.00231 -0.00227 0.31048 D80 -0.01594 0.00000 0.00002 -0.00343 -0.00341 -0.01935 D81 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D82 -0.95079 0.00000 0.00000 -0.00071 -0.00071 -0.95150 D83 0.95246 0.00000 0.00000 -0.00096 -0.00096 0.95150 D84 0.00160 0.00000 0.00000 -0.00160 -0.00160 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.041943 0.001800 NO RMS Displacement 0.007916 0.001200 NO Predicted change in Energy=-4.617610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 22:16:54 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.020303 0.017628 -0.257310 2 7 0 0.006551 -0.002703 2.122198 3 6 0 1.173157 0.005046 2.821078 4 6 0 -1.167920 -0.022630 2.807490 5 6 0 1.207073 -0.006811 4.225847 6 6 0 -1.217719 -0.035478 4.211849 7 6 0 -0.009383 -0.027435 4.934213 8 1 0 2.087103 0.020986 2.235104 9 1 0 -2.075195 -0.028216 2.211079 10 1 0 2.161402 -0.000002 4.743070 11 1 0 -2.177839 -0.051310 4.718035 12 1 0 -0.015512 -0.036998 6.020728 13 47 0 -0.006061 0.045617 -4.615119 14 47 0 -1.455752 1.409443 -2.366720 15 47 0 -1.434649 -1.370428 -2.385026 16 47 0 1.468854 -1.346951 -2.401286 17 47 0 1.447223 1.432121 -2.382981 18 47 0 0.016327 -2.732686 -4.438963 19 47 0 3.847906 0.064513 -2.881037 20 47 0 -0.027114 2.821362 -4.402678 21 47 0 -3.845068 0.004195 -2.808780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379635 0.000000 3 C 3.287203 1.359950 0.000000 4 C 3.287323 1.359928 2.341281 0.000000 5 C 4.637641 2.422108 1.405228 2.766330 0.000000 6 C 4.637769 2.422096 2.766256 1.405301 2.425001 7 C 5.191803 2.812169 2.421734 2.421814 1.407826 8 H 3.237870 2.083748 1.085779 3.305254 2.176759 9 H 3.238234 2.083798 3.305298 1.085764 3.851367 10 H 5.439524 3.392987 2.161182 3.851152 1.085500 11 H 5.439728 3.392977 3.851078 2.161237 3.420798 12 H 6.278378 3.898743 3.413571 3.413672 2.171917 13 Ag 4.357979 6.737502 7.529225 7.513301 8.923963 14 Ag 2.926687 4.927766 5.983038 5.376442 7.249714 15 Ag 2.927586 4.925728 5.982984 5.371212 7.248571 16 Ag 2.925237 4.940368 5.402630 5.986464 6.766342 17 Ag 2.924956 4.942762 5.403136 5.991349 6.767924 18 Ag 5.005044 7.106458 7.844847 7.826744 9.161179 19 Ag 4.640764 6.308160 6.298566 7.584553 7.582010 20 Ag 5.004722 7.109886 7.845695 7.834299 9.163690 21 Ag 4.631552 6.256961 7.541743 6.221762 8.660844 6 7 8 9 10 6 C 0.000000 7 C 1.407817 0.000000 8 H 3.851305 3.418009 0.000000 9 H 2.176786 3.418045 4.162658 0.000000 10 H 3.420805 2.179357 2.509154 4.935638 0.000000 11 H 1.085498 2.179335 4.935575 2.509163 4.339616 12 H 2.171946 1.086575 4.330739 4.330796 2.524427 13 Ag 8.910110 9.549612 7.162926 7.133285 9.606024 14 Ag 6.739587 7.580252 5.971300 4.838060 8.100584 15 Ag 6.734086 7.576692 5.973640 4.830737 8.100581 16 Ag 7.257492 7.598411 4.873356 5.964332 7.303131 17 Ag 7.262750 7.602192 4.871084 5.970377 7.303535 18 Ag 9.145182 9.755792 7.510925 7.477412 9.817263 19 Ag 8.716627 8.715805 5.410843 7.811618 7.808679 20 Ag 9.153641 9.761838 7.508140 7.487089 9.818065 21 Ag 7.496251 8.641031 7.786636 5.322827 9.649256 11 12 13 14 15 11 H 0.000000 12 H 2.524455 0.000000 13 Ag 9.582995 10.636172 0.000000 14 Ag 7.269730 8.632252 3.002820 0.000000 15 Ag 7.262636 8.628365 3.003225 2.780012 0.000000 16 Ag 8.103196 8.651569 3.002612 4.018983 2.903643 17 Ag 8.109628 8.655647 3.002811 2.903110 4.019885 18 Ag 9.790545 10.801523 2.783971 4.859881 2.860023 19 Ag 9.698913 9.704521 4.226164 5.495649 5.496405 20 Ag 9.801289 10.808226 2.783943 2.860008 4.860368 21 Ag 7.709455 9.624314 4.242942 2.806950 2.807006 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779216 0.000000 18 Ag 2.860459 4.860056 0.000000 19 Ag 2.807540 2.807435 4.993242 0.000000 20 Ag 4.859868 2.860566 5.554336 4.993134 0.000000 21 Ag 5.498129 5.498057 5.005835 7.693550 5.005368 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.107801 -0.064632 -0.004022 2 7 0 4.487109 -0.104038 -0.002920 3 6 0 5.159664 -1.286036 -0.006817 4 6 0 5.198609 1.054905 0.001969 5 6 0 6.563375 -1.351323 -0.005971 6 6 0 6.603788 1.073325 0.003130 7 6 0 7.298886 -0.150918 -0.000910 8 1 0 4.553307 -2.186720 -0.010632 9 1 0 4.622683 1.975330 0.004984 10 1 0 7.059076 -2.317025 -0.009192 11 1 0 7.131411 2.021958 0.007103 12 1 0 8.385309 -0.169060 -0.000128 13 47 0 -2.248415 0.059144 0.002788 14 47 0 0.020533 1.447228 -1.390777 15 47 0 0.024593 1.448593 1.389231 16 47 0 -0.056721 -1.453911 1.389447 17 47 0 -0.060764 -1.454743 -1.389766 18 47 0 -2.049989 0.054855 2.779675 19 47 0 -0.601079 -3.832739 0.001235 20 47 0 -2.058361 0.053411 -2.774654 21 47 0 -0.356480 3.856922 -0.001458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762829 0.0696370 0.0565785 Leave Link 202 at Thu Jul 17 22:17:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2361697375 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 Thu Jul 17 22:17:16 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 22:17:41 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 22:17:52 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.6179009760 Leave Link 401 at Thu Jul 17 22:18:20 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74061582732 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74061582732 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41962136072 Delta-E= -3.679005533396 Rises=F Damp=F DIIS: error= 1.36D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41962136072 IErMin= 2 ErrMin= 1.36D-01 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 3.89D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30405800615 Delta-E= 1.115563354570 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41962136072 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.25D-01 E= -1706.15949600260 Delta-E= -2.855437996450 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15949600260 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.407D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01242953732 Delta-E= 0.147066465279 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15949600260 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28827762365 Delta-E= -0.275848086327 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28827762365 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361505869 Delta-E= -0.015337435038 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361505869 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: -0.309D-03-0.585D-03-0.922D-02 0.110D+00 0.476D-01 0.341D+00 Coeff-Com: 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.692D-01 Coeff-En: 0.931D+00 Coeff: -0.295D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556498448 Delta-E= -0.001949925791 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556498448 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.261D-04 0.191D-03-0.375D-02 0.129D-01-0.213D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.565D-01 0.944D+00 Coeff: -0.258D-04 0.189D-03-0.370D-02 0.128D-01-0.210D-02 0.125D+00 Coeff: 0.326D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575907653 Delta-E= -0.000194092057 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575907653 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.885D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576455057 Delta-E= -0.000005474032 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576455057 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.166D-05-0.881D-04-0.955D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.166D-05-0.881D-04-0.955D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576543982 Delta-E= -0.000000889254 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576543982 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.421D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.89D-05 DE=-8.89D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.89D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576551489 Delta-E= -0.000000075066 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576551489 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.449D-03 Coeff-Com: 0.818D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.631D-06-0.134D-05 0.253D-04-0.181D-03-0.660D-04-0.449D-03 Coeff: 0.818D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=2.45D-05 DE=-7.51D-08 OVMax= 7.99D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576552341 Delta-E= -0.000000008526 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576552341 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-06-0.253D-06 0.560D-05-0.432D-04 0.564D-05-0.197D-03 Coeff-Com: -0.617D-03-0.117D-02-0.375D-02-0.415D-02 0.254D-01 0.260D+00 Coeff-Com: 0.725D+00 Coeff: -0.171D-06-0.253D-06 0.560D-05-0.432D-04 0.564D-05-0.197D-03 Coeff: -0.617D-03-0.117D-02-0.375D-02-0.415D-02 0.254D-01 0.260D+00 Coeff: 0.725D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=8.39D-06 DE=-8.53D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576552304 Delta-E= 0.000000000376 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576552341 IErMin=14 ErrMin= 5.20D-07 ErrMax= 5.20D-07 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-07 0.832D-07-0.439D-06 0.465D-05 0.997D-05-0.361D-04 Coeff-Com: -0.293D-03-0.720D-03-0.402D-02-0.857D-02-0.134D-01 0.197D-01 Coeff-Com: 0.358D+00 0.649D+00 Coeff: -0.609D-07 0.832D-07-0.439D-06 0.465D-05 0.997D-05-0.361D-04 Coeff: -0.293D-03-0.720D-03-0.402D-02-0.857D-02-0.134D-01 0.197D-01 Coeff: 0.358D+00 0.649D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=3.35D-06 DE= 3.76D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.22D-01 E= -1706.30576551937 Delta-E= 0.000000003671 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576552341 IErMin=15 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-07 0.103D-06-0.913D-06 0.802D-05 0.561D-05-0.363D-06 Coeff-Com: -0.107D-03-0.293D-03-0.200D-02-0.475D-02-0.112D-01-0.230D-01 Coeff-Com: 0.143D+00 0.398D+00 0.501D+00 Coeff: -0.457D-07 0.103D-06-0.913D-06 0.802D-05 0.561D-05-0.363D-06 Coeff: -0.107D-03-0.293D-03-0.200D-02-0.475D-02-0.112D-01-0.230D-01 Coeff: 0.143D+00 0.398D+00 0.501D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=1.51D-06 DE= 3.67D-09 OVMax= 7.47D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.03D+00 7.89D-01 E= -1706.30576552039 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576552341 IErMin=16 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-07 0.201D-07-0.426D-06 0.379D-05 0.574D-06 0.956D-05 Coeff-Com: 0.268D-04 0.494D-04 0.767D-04-0.154D-03-0.315D-02-0.241D-01 Coeff-Com: -0.138D-01 0.626D-01 0.290D+00 0.689D+00 Coeff: -0.200D-07 0.201D-07-0.426D-06 0.379D-05 0.574D-06 0.956D-05 Coeff: 0.268D-04 0.494D-04 0.767D-04-0.154D-03-0.315D-02-0.241D-01 Coeff: -0.138D-01 0.626D-01 0.290D+00 0.689D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=7.92D-07 DE=-1.02D-09 OVMax= 5.30D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.07D+00 9.88D-01 CP: 8.59D-01 E= -1706.30576552044 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576552341 IErMin=17 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-08-0.176D-07-0.934D-07 0.116D-05-0.686D-06 0.612D-05 Coeff-Com: 0.387D-04 0.913D-04 0.482D-03 0.892D-03 0.470D-05-0.123D-01 Coeff-Com: -0.361D-01-0.306D-01 0.101D+00 0.462D+00 0.514D+00 Coeff: 0.150D-08-0.176D-07-0.934D-07 0.116D-05-0.686D-06 0.612D-05 Coeff: 0.387D-04 0.913D-04 0.482D-03 0.892D-03 0.470D-05-0.123D-01 Coeff: -0.361D-01-0.306D-01 0.101D+00 0.462D+00 0.514D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=2.43D-07 DE=-5.28D-11 OVMax= 1.68D-06 SCF Done: E(RB+HF-LYP) = -1706.30576552 A.U. after 17 cycles Convg = 0.9696D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793997958D+02 PE=-1.014406666088D+04 EE= 4.434045325828D+03 Leave Link 502 at Thu Jul 17 22:30:34 2008, MaxMem= 1009254400 cpu: 2880.2 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 22:31:08 2008, MaxMem= 1009254400 cpu: 92.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 22:31:19 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 22:33:57 2008, MaxMem= 1009254400 cpu: 588.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.02155615D+00-6.13177586D-02 5.44676858D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023395 -0.000015744 -0.000009890 2 7 -0.000016234 0.000006060 0.000021340 3 6 -0.000010843 -0.000001452 -0.000015488 4 6 0.000008758 0.000000896 -0.000018031 5 6 -0.000003829 -0.000000539 0.000009396 6 6 0.000000417 -0.000000040 0.000008633 7 6 -0.000002589 -0.000000084 -0.000009494 8 1 0.000000483 0.000000634 0.000001015 9 1 -0.000001974 0.000000974 -0.000001296 10 1 -0.000001485 0.000000254 0.000001136 11 1 -0.000002795 0.000000064 -0.000001191 12 1 -0.000002772 0.000000204 0.000001822 13 47 0.000026038 0.000001817 0.000007782 14 47 0.000002976 0.000006512 0.000001781 15 47 0.000012739 0.000010742 -0.000004824 16 47 -0.000016423 0.000010927 0.000005056 17 47 -0.000014625 -0.000008422 0.000010396 18 47 0.000005600 0.000003710 0.000002233 19 47 -0.000004160 -0.000004150 -0.000012861 20 47 0.000005171 -0.000005358 -0.000005975 21 47 -0.000007850 -0.000007004 0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026038 RMS 0.000009038 Leave Link 716 at Thu Jul 17 22:34:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013581 RMS 0.000003009 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 56 Trust test=-1.53D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86272. Iteration 1 RMS(Cart)= 0.00675338 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49686 0.00000 -0.00006 0.00000 -0.00006 4.49679 R2 5.53064 0.00000 0.00167 0.00000 0.00167 5.53231 R3 5.53234 -0.00001 -0.00273 0.00000 -0.00273 5.52961 R4 5.52790 0.00000 -0.00206 0.00000 -0.00206 5.52584 R5 5.52737 0.00000 0.00217 0.00000 0.00217 5.52953 R6 2.56993 -0.00001 -0.00006 0.00000 -0.00006 2.56987 R7 2.56989 -0.00001 -0.00006 0.00000 -0.00006 2.56984 R8 2.65550 0.00000 0.00004 0.00000 0.00004 2.65554 R9 2.05182 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65563 0.00001 0.00002 0.00000 0.00002 2.65565 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66041 0.00000 -0.00001 0.00000 -0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 0.00000 -0.00001 0.00000 -0.00001 2.66038 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R17 5.67451 0.00000 0.00015 0.00000 0.00015 5.67465 R18 5.67527 0.00000 0.00035 0.00000 0.00035 5.67562 R19 5.67411 -0.00001 0.00080 0.00000 0.00080 5.67491 R20 5.67449 -0.00001 -0.00003 0.00000 -0.00003 5.67446 R21 5.26094 0.00000 -0.00055 0.00000 -0.00055 5.26039 R22 7.98629 -0.00001 0.00217 0.00000 0.00217 7.98846 R23 5.26089 -0.00001 0.00049 0.00000 0.00049 5.26137 R24 8.01800 0.00001 -0.00310 0.00000 -0.00309 8.01490 R25 5.25346 0.00000 -0.00002 0.00000 -0.00002 5.25344 R26 5.48608 0.00000 0.00150 0.00000 0.00150 5.48758 R27 5.40463 0.00000 -0.00045 0.00000 -0.00045 5.40418 R28 5.30437 0.00000 -0.00006 0.00000 -0.00006 5.30431 R29 5.48709 -0.00001 -0.00268 0.00000 -0.00268 5.48441 R30 5.40466 0.00000 0.00055 0.00000 0.00055 5.40521 R31 5.30447 0.00000 0.00064 0.00000 0.00064 5.30511 R32 5.25196 -0.00001 0.00013 0.00000 0.00013 5.25209 R33 5.40548 0.00000 0.00047 0.00000 0.00047 5.40595 R34 5.30548 0.00000 0.00030 0.00000 0.00030 5.30578 R35 5.30528 0.00001 -0.00003 0.00000 -0.00003 5.30526 R36 5.40569 0.00000 -0.00088 0.00000 -0.00088 5.40481 A1 2.37728 0.00000 -0.00376 0.00000 -0.00376 2.37353 A2 2.37434 0.00000 0.00634 0.00000 0.00634 2.38068 A3 2.39170 0.00000 0.00380 0.00000 0.00381 2.39550 A4 2.39447 0.00000 -0.00635 0.00000 -0.00635 2.38812 A5 1.51410 0.00000 0.00004 0.00000 0.00004 1.51414 A6 1.51432 0.00000 -0.00007 0.00000 -0.00007 1.51425 A7 2.10467 0.00000 0.00001 0.00000 0.00001 2.10467 A8 2.10483 0.00000 -0.00008 0.00000 -0.00008 2.10474 A9 2.07369 0.00001 0.00007 0.00000 0.00007 2.07377 A10 2.13458 0.00000 -0.00004 0.00000 -0.00004 2.13454 A11 2.03176 0.00000 0.00005 0.00000 0.00005 2.03181 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13450 0.00000 -0.00003 0.00000 -0.00003 2.13447 A14 2.03189 0.00000 0.00003 0.00000 0.00003 2.03192 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07404 0.00000 -0.00002 0.00000 -0.00002 2.07402 A17 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A18 2.11764 0.00000 0.00001 0.00000 0.00001 2.11765 A19 2.07407 0.00000 -0.00002 0.00000 -0.00002 2.07405 A20 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11762 0.00000 0.00002 0.00000 0.00002 2.11764 A22 2.07549 0.00000 0.00003 0.00000 0.00003 2.07552 A23 2.10382 0.00000 -0.00001 0.00000 -0.00001 2.10381 A24 2.10388 0.00000 -0.00002 0.00000 -0.00002 2.10386 A25 1.46633 0.00000 -0.00017 0.00000 -0.00017 1.46616 A26 1.99299 0.00000 0.00010 0.00000 0.00010 1.99309 A27 1.70217 0.00000 -0.00012 0.00000 -0.00012 1.70205 A28 1.46655 0.00000 -0.00021 0.00000 -0.00021 1.46634 A29 1.70238 0.00000 -0.00084 0.00000 -0.00084 1.70154 A30 1.99309 0.00000 -0.00024 0.00000 -0.00024 1.99286 A31 1.99311 0.00000 -0.00030 0.00000 -0.00030 1.99281 A32 1.69716 0.00000 0.00003 0.00000 0.00003 1.69720 A33 1.99311 0.00000 0.00004 0.00000 0.00004 1.99314 A34 1.69707 0.00000 0.00069 0.00000 0.00070 1.69777 A35 1.54196 0.00000 -0.00026 0.00000 -0.00026 1.54169 A36 3.00189 0.00000 -0.00017 0.00000 -0.00017 3.00172 A37 1.54139 0.00000 -0.00008 0.00000 -0.00008 1.54131 A38 1.54192 0.00000 0.00003 0.00000 0.00003 1.54195 A39 2.27900 0.00000 0.00009 0.00000 0.00009 2.27909 A40 1.54120 0.00000 0.00018 0.00000 0.00018 1.54138 A41 1.65108 0.00000 -0.00023 0.00000 -0.00023 1.65085 A42 2.08969 0.00000 -0.00018 0.00000 -0.00018 2.08951 A43 1.88045 0.00000 0.00013 0.00000 0.00013 1.88059 A44 1.57098 0.00000 -0.00046 0.00000 -0.00046 1.57052 A45 2.07736 0.00000 0.00015 0.00000 0.00015 2.07751 A46 2.59481 0.00000 -0.00068 0.00000 -0.00068 2.59413 A47 2.16547 0.00000 -0.00042 0.00000 -0.00042 2.16505 A48 1.65060 0.00000 0.00057 0.00000 0.00057 1.65118 A49 2.08937 0.00000 0.00047 0.00000 0.00047 2.08984 A50 1.87999 0.00000 0.00108 0.00000 0.00108 1.88108 A51 1.57034 0.00000 0.00049 0.00000 0.00049 1.57083 A52 2.07701 0.00000 -0.00018 0.00000 -0.00018 2.07682 A53 2.59417 0.00000 0.00002 0.00000 0.00003 2.59420 A54 2.16578 0.00000 -0.00169 0.00000 -0.00169 2.16408 A55 1.65168 0.00000 0.00036 0.00000 0.00036 1.65204 A56 2.09052 0.00000 0.00029 0.00000 0.00029 2.09080 A57 1.88634 0.00000 0.00011 0.00000 0.00011 1.88646 A58 1.57106 0.00000 0.00031 0.00000 0.00031 1.57137 A59 2.59128 0.00000 0.00047 0.00000 0.00047 2.59175 A60 2.07734 0.00000 -0.00033 0.00000 -0.00033 2.07701 A61 2.15570 0.00000 -0.00014 0.00000 -0.00014 2.15556 A62 1.65171 0.00000 -0.00029 0.00000 -0.00029 1.65142 A63 1.88653 0.00000 -0.00089 0.00000 -0.00089 1.88564 A64 2.09040 0.00000 -0.00020 0.00000 -0.00020 2.09019 A65 1.57080 0.00000 -0.00033 0.00000 -0.00033 1.57047 A66 2.59110 0.00000 -0.00002 0.00000 -0.00002 2.59108 A67 2.07715 0.00000 0.00032 0.00000 0.00032 2.07746 A68 2.15562 0.00000 0.00118 0.00000 0.00118 2.15680 D1 -2.38448 0.00000 -0.00117 0.00000 -0.00116 -2.38564 D2 0.75742 0.00000 -0.00238 0.00000 -0.00238 0.75504 D3 2.38913 0.00000 -0.00385 0.00000 -0.00385 2.38528 D4 -0.75216 0.00000 -0.00506 0.00000 -0.00506 -0.75723 D5 0.77819 0.00000 -0.01505 0.00000 -0.01505 0.76315 D6 -2.36310 0.00000 -0.01627 0.00000 -0.01626 -2.37936 D7 -0.76718 0.00000 -0.01238 0.00000 -0.01239 -0.77957 D8 2.37471 0.00000 -0.01360 0.00000 -0.01360 2.36111 D9 -3.12764 0.00000 -0.00943 0.00000 -0.00943 -3.13707 D10 2.21510 0.00001 -0.00949 0.00000 -0.00949 2.20561 D11 -1.46181 0.00000 -0.01038 0.00000 -0.01039 -1.47220 D12 -0.00044 0.00000 0.00006 0.00000 0.00006 -0.00037 D13 -0.94088 0.00000 0.00000 0.00000 0.00000 -0.94088 D14 1.66539 0.00000 -0.00089 0.00000 -0.00089 1.66450 D15 3.13191 0.00000 -0.00601 0.00000 -0.00600 3.12591 D16 -2.21112 0.00000 -0.00602 0.00000 -0.00602 -2.21714 D17 1.46647 -0.00001 -0.00525 0.00000 -0.00524 1.46123 D18 0.00033 0.00000 -0.00008 0.00000 -0.00008 0.00025 D19 0.94049 0.00000 -0.00010 0.00000 -0.00010 0.94039 D20 -1.66511 0.00000 0.00068 0.00000 0.00068 -1.66443 D21 3.12742 0.00000 0.00955 0.00000 0.00954 3.13696 D22 2.18687 0.00000 0.00969 0.00000 0.00968 2.19656 D23 -1.49815 0.00000 0.01006 0.00000 0.01005 -1.48809 D24 0.00044 0.00000 -0.00006 0.00000 -0.00006 0.00037 D25 -0.94011 0.00000 0.00008 0.00000 0.00008 -0.94003 D26 1.65805 0.00000 0.00045 0.00000 0.00045 1.65851 D27 -3.13169 0.00000 0.00591 0.00000 0.00591 -3.12578 D28 1.49389 0.00001 0.00548 0.00000 0.00549 1.49937 D29 -2.19117 0.00000 0.00600 0.00000 0.00601 -2.18516 D30 -0.00033 0.00000 0.00008 0.00000 0.00008 -0.00025 D31 -1.65794 0.00000 -0.00034 0.00000 -0.00034 -1.65828 D32 0.94019 0.00000 0.00018 0.00000 0.00018 0.94037 D33 -3.14130 0.00000 -0.00117 0.00000 -0.00117 3.14071 D34 0.00027 0.00000 -0.00110 0.00000 -0.00110 -0.00083 D35 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D36 3.14156 0.00000 0.00009 0.00000 0.00009 -3.14153 D37 3.14130 0.00000 0.00118 0.00000 0.00118 -3.14071 D38 -0.00027 0.00000 0.00112 0.00000 0.00112 0.00084 D39 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D40 -3.14157 0.00000 -0.00007 0.00000 -0.00007 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D43 -3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14153 D44 0.00002 0.00000 -0.00006 0.00000 -0.00006 -0.00004 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14158 0.00000 -0.00005 0.00000 -0.00005 3.14156 D47 3.14157 0.00000 0.00007 0.00000 0.00007 -3.14155 D48 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14158 0.00000 0.00003 0.00000 0.00003 -3.14157 D51 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D55 3.14158 0.00000 0.00005 0.00000 0.00005 -3.14155 D56 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D57 0.00043 0.00000 -0.00006 0.00000 -0.00006 0.00036 D58 0.91131 0.00000 -0.00015 0.00000 -0.00015 0.91115 D59 -0.68696 0.00000 0.00018 0.00000 0.00018 -0.68679 D60 -0.00032 0.00000 0.00008 0.00000 0.00008 -0.00024 D61 0.68704 0.00000 0.00000 0.00000 -0.00001 0.68703 D62 -0.91130 0.00000 0.00038 0.00000 0.00038 -0.91093 D63 -0.00043 0.00000 0.00006 0.00000 0.00006 -0.00037 D64 0.91013 0.00000 -0.00010 0.00000 -0.00010 0.91003 D65 -0.68505 0.00000 -0.00027 0.00000 -0.00027 -0.68532 D66 0.00033 0.00000 -0.00008 0.00000 -0.00008 0.00024 D67 -0.91027 0.00000 -0.00008 0.00000 -0.00008 -0.91035 D68 0.68508 0.00000 0.00016 0.00000 0.00016 0.68523 D69 0.00000 0.00000 0.00006 0.00000 0.00006 0.00006 D70 -0.95146 0.00000 -0.00075 0.00000 -0.00075 -0.95220 D71 0.95194 0.00000 -0.00068 0.00000 -0.00068 0.95126 D72 0.00048 0.00000 -0.00148 0.00000 -0.00148 -0.00100 D73 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00006 D74 0.32974 0.00000 -0.00138 0.00000 -0.00139 0.32835 D75 -0.31082 0.00000 -0.00188 0.00000 -0.00188 -0.31270 D76 0.01892 0.00001 -0.00320 0.00000 -0.00321 0.01571 D77 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00006 D78 -0.32982 0.00000 0.00091 0.00000 0.00091 -0.32891 D79 0.31048 0.00000 0.00199 0.00000 0.00199 0.31246 D80 -0.01935 0.00000 0.00296 0.00000 0.00296 -0.01639 D81 0.00000 0.00000 0.00006 0.00000 0.00006 0.00006 D82 -0.95150 0.00000 0.00061 0.00000 0.00061 -0.95089 D83 0.95150 0.00000 0.00083 0.00000 0.00083 0.95233 D84 0.00000 0.00000 0.00138 0.00000 0.00138 0.00138 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.035692 0.001800 NO RMS Displacement 0.006752 0.001200 NO Predicted change in Energy=-1.067108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 22:34:21 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017436 0.004909 -0.257318 2 7 0 0.005685 -0.008107 2.122218 3 6 0 1.172903 -0.004842 2.820048 4 6 0 -1.168310 -0.017877 2.808485 5 6 0 1.207924 -0.011225 4.224846 6 6 0 -1.217021 -0.024721 4.212936 7 6 0 -0.008048 -0.021340 4.934257 8 1 0 2.086447 0.003069 2.233282 9 1 0 -2.076104 -0.020119 2.212837 10 1 0 2.162709 -0.008291 4.741266 11 1 0 -2.176798 -0.032422 4.719963 12 1 0 -0.013330 -0.026438 6.020812 13 47 0 -0.005261 0.051454 -4.615231 14 47 0 -1.460476 1.402695 -2.362701 15 47 0 -1.431370 -1.377006 -2.391231 16 47 0 1.470664 -1.346570 -2.404937 17 47 0 1.443243 1.432435 -2.376593 18 47 0 0.023886 -2.727195 -4.450507 19 47 0 3.847584 0.071749 -2.875881 20 47 0 -0.033042 2.826462 -4.390903 21 47 0 -3.845033 -0.007357 -2.814855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379601 0.000000 3 C 3.287154 1.359917 0.000000 4 C 3.287198 1.359898 2.341278 0.000000 5 C 4.637598 2.422072 1.405249 2.766335 0.000000 6 C 4.637665 2.422063 2.766273 1.405311 2.425012 7 C 5.191704 2.812104 2.421734 2.421802 1.407819 8 H 3.237884 2.083754 1.085780 3.305260 2.176772 9 H 3.238087 2.083795 3.305296 1.085768 3.851376 10 H 5.439505 3.392958 2.161205 3.851158 1.085501 11 H 5.439613 3.392949 3.851095 2.161251 3.420809 12 H 6.278284 3.898684 3.413577 3.413663 2.171909 13 Ag 4.358220 6.737721 7.528254 7.514590 8.923156 14 Ag 2.927570 4.924885 5.981365 5.370713 7.246745 15 Ag 2.926143 4.930540 5.985189 5.380844 7.252841 16 Ag 2.924146 4.942952 5.402718 5.992444 6.768028 17 Ag 2.926103 4.937716 5.398511 5.984034 6.761548 18 Ag 5.004725 7.112980 7.848084 7.839306 9.167344 19 Ag 4.640191 6.304567 6.293123 7.581507 7.575950 20 Ag 5.005020 7.103310 7.840178 7.823700 9.155522 21 Ag 4.632474 6.261208 7.545318 6.227914 8.665436 6 7 8 9 10 6 C 0.000000 7 C 1.407811 0.000000 8 H 3.851324 3.418007 0.000000 9 H 2.176796 3.418038 4.162665 0.000000 10 H 3.420815 2.179358 2.509169 4.935649 0.000000 11 H 1.085499 2.179339 4.935595 2.509178 4.339626 12 H 2.171933 1.086580 4.330741 4.330792 2.524423 13 Ag 8.911268 9.549765 7.160985 7.135546 9.604566 14 Ag 6.733185 7.575158 5.971823 4.831040 8.098438 15 Ag 6.744600 7.584619 5.972081 4.842960 8.103289 16 Ag 7.264101 7.603064 4.869680 5.971839 7.303296 17 Ag 7.254116 7.593961 4.869060 5.963102 7.297756 18 Ag 9.159610 9.767111 7.508764 7.492555 9.821186 19 Ag 8.712684 8.710501 5.404616 7.809838 7.801676 20 Ag 9.140956 9.750344 7.506237 7.475727 9.810895 21 Ag 7.503106 8.647045 7.788854 5.329818 9.653390 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584804 10.636332 0.000000 14 Ag 7.262012 8.626700 3.002898 0.000000 15 Ag 7.275483 8.636975 3.003408 2.780000 0.000000 16 Ag 8.111422 8.656687 3.003036 4.018933 2.902225 17 Ag 8.100100 8.646753 3.002794 2.903905 4.019524 18 Ag 9.808280 10.814065 2.783680 4.859862 2.860315 19 Ag 9.695406 9.698838 4.227312 5.496387 5.495556 20 Ag 9.786562 10.795519 2.784200 2.859769 4.860365 21 Ag 7.717326 9.630749 4.241305 2.806921 2.807342 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779285 0.000000 18 Ag 2.860708 4.859858 0.000000 19 Ag 2.807698 2.807420 4.993416 0.000000 20 Ag 4.859978 2.860100 5.554269 4.994296 0.000000 21 Ag 5.497105 5.498267 5.004140 7.693266 5.004571 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108152 -0.054845 -0.010570 2 7 0 -4.487517 -0.088202 -0.007791 3 6 0 -5.163072 -1.268450 -0.011547 4 6 0 -5.195951 1.072575 -0.001353 5 6 0 -6.566966 -1.330105 -0.009024 6 6 0 -6.601086 1.094644 0.001542 7 6 0 -7.299337 -0.127797 -0.002360 8 1 0 -4.559066 -2.170708 -0.016596 9 1 0 -4.617635 1.991506 0.001517 10 1 0 -7.065175 -2.294516 -0.012191 11 1 0 -7.126245 2.044638 0.006735 12 1 0 -8.385807 -0.143121 -0.000246 13 47 0 2.248764 0.050231 0.007485 14 47 0 -0.021720 1.449014 1.387956 15 47 0 -0.011480 1.447774 -1.392024 16 47 0 0.057403 -1.453633 -1.390568 17 47 0 0.047377 -1.454068 1.388699 18 47 0 2.065798 0.045266 -2.770171 19 47 0 0.582890 -3.834996 0.000887 20 47 0 2.042759 0.046470 2.784050 21 47 0 0.375617 3.855478 -0.001238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762836 0.0696396 0.0565802 Leave Link 202 at Thu Jul 17 22:34:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2650090108 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 Thu Jul 17 22:34:43 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 22:35:09 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 22:35:20 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5789425227 Leave Link 401 at Thu Jul 17 22:35:48 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74075846958 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74075846958 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41960046581 Delta-E= -3.678841996227 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41960046581 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30424414050 Delta-E= 1.115356325309 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41960046581 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.24D-01 E= -1706.15954522436 Delta-E= -2.855301083858 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15954522436 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01254281470 Delta-E= 0.147002409652 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15954522436 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28828616846 Delta-E= -0.275743353759 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28828616846 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361754277 Delta-E= -0.015331374302 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361754277 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.308D-03-0.585D-03-0.921D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.691D-01 Coeff-En: 0.931D+00 Coeff: -0.294D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556574186 Delta-E= -0.001948199098 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556574186 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.262D-04 0.191D-03-0.375D-02 0.129D-01-0.212D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.566D-01 0.943D+00 Coeff: -0.259D-04 0.189D-03-0.370D-02 0.128D-01-0.210D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575974328 Delta-E= -0.000194001412 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575974328 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.883D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576521440 Delta-E= -0.000005471122 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576521440 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576610278 Delta-E= -0.000000888379 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576610278 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.86D-05 DE=-8.88D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576617768 Delta-E= -0.000000074902 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576617768 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff-Com: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.44D-05 DE=-7.49D-08 OVMax= 7.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576618651 Delta-E= -0.000000008831 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576618651 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-06-0.252D-06 0.555D-05-0.429D-04 0.572D-05-0.196D-03 Coeff-Com: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff-Com: 0.726D+00 Coeff: -0.173D-06-0.252D-06 0.555D-05-0.429D-04 0.572D-05-0.196D-03 Coeff: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff: 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.34D-06 DE=-8.83D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576618618 Delta-E= 0.000000000333 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576618651 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-07 0.878D-07-0.503D-06 0.521D-05 0.995D-05-0.339D-04 Coeff-Com: -0.287D-03-0.708D-03-0.399D-02-0.856D-02-0.138D-01 0.166D-01 Coeff-Com: 0.352D+00 0.659D+00 Coeff: -0.564D-07 0.878D-07-0.503D-06 0.521D-05 0.995D-05-0.339D-04 Coeff: -0.287D-03-0.708D-03-0.399D-02-0.856D-02-0.138D-01 0.166D-01 Coeff: 0.352D+00 0.659D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.32D-06 DE= 3.33D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.47D-01 E= -1706.30576618355 Delta-E= 0.000000002632 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576618651 IErMin=15 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-07 0.101D-06-0.907D-06 0.793D-05 0.532D-05 0.826D-06 Coeff-Com: -0.974D-04-0.271D-03-0.188D-02-0.450D-02-0.109D-01-0.241D-01 Coeff-Com: 0.132D+00 0.384D+00 0.525D+00 Coeff: -0.470D-07 0.101D-06-0.907D-06 0.793D-05 0.532D-05 0.826D-06 Coeff: -0.974D-04-0.271D-03-0.188D-02-0.450D-02-0.109D-01-0.241D-01 Coeff: 0.132D+00 0.384D+00 0.525D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.47D-06 DE= 2.63D-09 OVMax= 7.38D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.04D+00 8.46D-01 E= -1706.30576618340 Delta-E= 0.000000000143 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576618651 IErMin=16 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-07 0.151D-07-0.394D-06 0.355D-05 0.387D-06 0.955D-05 Coeff-Com: 0.307D-04 0.602D-04 0.152D-03 0.214D-04-0.278D-02-0.235D-01 Coeff-Com: -0.186D-01 0.508D-01 0.304D+00 0.690D+00 Coeff: -0.175D-07 0.151D-07-0.394D-06 0.355D-05 0.387D-06 0.955D-05 Coeff: 0.307D-04 0.602D-04 0.152D-03 0.214D-04-0.278D-02-0.235D-01 Coeff: -0.186D-01 0.508D-01 0.304D+00 0.690D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=8.52D-07 DE= 1.43D-10 OVMax= 5.20D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.09D+00 1.05D+00 CP: 8.19D-01 E= -1706.30576618352 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576618651 IErMin=17 ErrMin= 4.91D-08 ErrMax= 4.91D-08 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-08-0.178D-07-0.890D-07 0.113D-05-0.686D-06 0.600D-05 Coeff-Com: 0.383D-04 0.903D-04 0.478D-03 0.889D-03 0.300D-04-0.121D-01 Coeff-Com: -0.358D-01-0.311D-01 0.114D+00 0.468D+00 0.496D+00 Coeff: 0.173D-08-0.178D-07-0.890D-07 0.113D-05-0.686D-06 0.600D-05 Coeff: 0.383D-04 0.903D-04 0.478D-03 0.889D-03 0.300D-04-0.121D-01 Coeff: -0.358D-01-0.311D-01 0.114D+00 0.468D+00 0.496D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=2.29D-07 DE=-1.22D-10 OVMax= 1.54D-06 SCF Done: E(RB+HF-LYP) = -1706.30576618 A.U. after 17 cycles Convg = 0.9179D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794831349D+02 PE=-1.014412428812D+04 EE= 4.434074029791D+03 Leave Link 502 at Thu Jul 17 22:48:09 2008, MaxMem= 1009254400 cpu: 2911.1 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 22:48:42 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 22:48:53 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 22:51:30 2008, MaxMem= 1009254400 cpu: 582.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02184179D+00-5.19119496D-02 1.58485443D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019767 0.000035758 0.000001824 2 7 -0.000013724 -0.000012393 -0.000018444 3 6 0.000006282 0.000001346 0.000014987 4 6 -0.000008114 -0.000001202 0.000013350 5 6 -0.000000233 0.000000520 -0.000007139 6 6 -0.000002867 0.000000511 -0.000007915 7 6 -0.000002059 -0.000000219 0.000007921 8 1 -0.000002176 -0.000001175 0.000000699 9 1 0.000000738 -0.000001328 -0.000000970 10 1 -0.000002387 -0.000000243 0.000001177 11 1 -0.000001276 -0.000000515 -0.000000737 12 1 -0.000002394 -0.000000550 -0.000001626 13 47 0.000021332 0.000003789 0.000015862 14 47 0.000002175 -0.000012879 -0.000005903 15 47 -0.000020272 0.000005066 -0.000011687 16 47 0.000016411 0.000004005 -0.000003780 17 47 -0.000009388 -0.000023578 0.000004925 18 47 0.000003539 0.000000701 -0.000003512 19 47 -0.000014485 0.000003465 -0.000006321 20 47 0.000004022 -0.000001125 -0.000004180 21 47 0.000005108 0.000000045 0.000011470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035758 RMS 0.000009784 Leave Link 716 at Thu Jul 17 22:51:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010018 RMS 0.000002889 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 56 Eigenvalues --- 0.00020 0.00050 0.00190 0.00271 0.00401 Eigenvalues --- 0.00767 0.01007 0.01222 0.01610 0.01849 Eigenvalues --- 0.02000 0.02000 0.02003 0.02013 0.02065 Eigenvalues --- 0.02137 0.02160 0.02341 0.02672 0.02810 Eigenvalues --- 0.03153 0.03211 0.03226 0.03446 0.04403 Eigenvalues --- 0.05749 0.05989 0.06327 0.06496 0.06846 Eigenvalues --- 0.07090 0.07701 0.08649 0.08927 0.09319 Eigenvalues --- 0.10417 0.12644 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16292 0.22000 0.22083 0.23823 Eigenvalues --- 0.24993 0.35038 0.35070 0.35201 0.35230 Eigenvalues --- 0.36288 0.40793 0.42180 0.44570 0.45777 Eigenvalues --- 0.53631 0.589151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.07323388D-07. Quartic linear search produced a step of -0.84620. Iteration 1 RMS(Cart)= 0.00930419 RMS(Int)= 0.00003267 Iteration 2 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 -0.00001 0.00012 0.00011 4.49690 R2 5.53231 -0.00001 0.00022 -0.00075 -0.00052 5.53178 R3 5.52961 0.00001 -0.00037 0.00156 0.00119 5.53080 R4 5.52584 0.00001 -0.00028 0.00157 0.00129 5.52712 R5 5.52953 -0.00001 0.00029 -0.00122 -0.00093 5.52861 R6 2.56987 0.00001 -0.00001 0.00011 0.00010 2.56997 R7 2.56984 0.00001 -0.00001 0.00010 0.00009 2.56993 R8 2.65554 0.00000 0.00001 -0.00006 -0.00005 2.65549 R9 2.05183 0.00000 0.00000 -0.00001 -0.00001 2.05182 R10 2.65565 0.00000 0.00000 -0.00004 -0.00004 2.65562 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R12 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00002 0.00002 2.66039 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00002 -0.00002 2.05332 R17 5.67465 0.00000 0.00002 -0.00130 -0.00128 5.67337 R18 5.67562 0.00000 0.00005 0.00020 0.00025 5.67587 R19 5.67491 0.00000 0.00011 -0.00043 -0.00032 5.67459 R20 5.67446 -0.00001 0.00000 -0.00197 -0.00197 5.67249 R21 5.26039 0.00000 -0.00007 0.00004 -0.00003 5.26036 R22 7.98846 -0.00001 0.00029 -0.00215 -0.00186 7.98660 R23 5.26137 0.00000 0.00007 -0.00024 -0.00018 5.26120 R24 8.01490 0.00001 -0.00042 0.00202 0.00160 8.01650 R25 5.25344 0.00000 0.00000 -0.00015 -0.00015 5.25329 R26 5.48758 0.00000 0.00020 -0.00098 -0.00078 5.48680 R27 5.40418 0.00000 -0.00006 0.00022 0.00016 5.40434 R28 5.30431 0.00000 -0.00001 -0.00022 -0.00023 5.30408 R29 5.48441 0.00001 -0.00036 0.00181 0.00145 5.48586 R30 5.40521 0.00000 0.00007 0.00033 0.00041 5.40562 R31 5.30511 -0.00001 0.00009 -0.00059 -0.00050 5.30460 R32 5.25209 -0.00001 0.00002 -0.00032 -0.00030 5.25179 R33 5.40595 0.00000 0.00006 0.00029 0.00035 5.40631 R34 5.30578 0.00000 0.00004 -0.00041 -0.00036 5.30542 R35 5.30526 0.00000 0.00000 -0.00019 -0.00019 5.30507 R36 5.40481 0.00000 -0.00012 0.00012 0.00000 5.40481 A1 2.37353 0.00000 -0.00051 -0.00044 -0.00094 2.37258 A2 2.38068 0.00000 0.00085 -0.00120 -0.00035 2.38033 A3 2.39550 0.00000 0.00051 0.00048 0.00099 2.39650 A4 2.38812 0.00000 -0.00086 0.00126 0.00041 2.38853 A5 1.51414 0.00000 0.00001 -0.00006 -0.00005 1.51409 A6 1.51425 0.00000 -0.00001 -0.00007 -0.00008 1.51417 A7 2.10467 0.00000 0.00000 0.00002 0.00002 2.10469 A8 2.10474 0.00000 -0.00001 0.00011 0.00009 2.10484 A9 2.07377 -0.00001 0.00001 -0.00012 -0.00011 2.07365 A10 2.13454 0.00000 -0.00001 0.00006 0.00005 2.13459 A11 2.03181 0.00000 0.00001 -0.00007 -0.00007 2.03175 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11684 A13 2.13447 0.00000 0.00000 0.00005 0.00004 2.13451 A14 2.03192 0.00000 0.00000 -0.00006 -0.00006 2.03186 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11681 A16 2.07402 0.00000 0.00000 0.00003 0.00003 2.07405 A17 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11765 0.00000 0.00000 -0.00002 -0.00002 2.11763 A19 2.07405 0.00000 0.00000 0.00004 0.00003 2.07408 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 -0.00002 -0.00002 2.11762 A22 2.07552 0.00000 0.00000 -0.00005 -0.00004 2.07548 A23 2.10381 0.00000 0.00000 0.00002 0.00002 2.10383 A24 2.10386 0.00000 0.00000 0.00003 0.00002 2.10388 A25 1.46616 0.00000 -0.00002 0.00035 0.00033 1.46649 A26 1.99309 0.00000 0.00001 0.00012 0.00013 1.99322 A27 1.70205 0.00000 -0.00002 0.00040 0.00039 1.70243 A28 1.46634 0.00000 -0.00003 0.00027 0.00024 1.46658 A29 1.70154 0.00000 -0.00011 0.00058 0.00046 1.70200 A30 1.99286 0.00000 -0.00003 0.00031 0.00027 1.99313 A31 1.99281 0.00000 -0.00004 0.00045 0.00041 1.99322 A32 1.69720 0.00000 0.00000 -0.00004 -0.00004 1.69716 A33 1.99314 0.00000 0.00000 0.00026 0.00026 1.99340 A34 1.69777 0.00000 0.00009 -0.00024 -0.00015 1.69762 A35 1.54169 0.00000 -0.00004 0.00026 0.00023 1.54192 A36 3.00172 0.00000 -0.00002 0.00051 0.00049 3.00221 A37 1.54131 0.00000 -0.00001 -0.00003 -0.00004 1.54127 A38 1.54195 0.00000 0.00000 0.00016 0.00017 1.54212 A39 2.27909 0.00000 0.00001 0.00006 0.00008 2.27917 A40 1.54138 0.00000 0.00002 0.00004 0.00006 1.54144 A41 1.65085 0.00000 -0.00003 0.00016 0.00013 1.65098 A42 2.08951 0.00000 -0.00002 0.00002 0.00000 2.08951 A43 1.88059 0.00000 0.00002 -0.00016 -0.00015 1.88044 A44 1.57052 0.00000 -0.00006 0.00020 0.00014 1.57066 A45 2.07751 0.00000 0.00002 0.00030 0.00032 2.07783 A46 2.59413 0.00000 -0.00009 0.00036 0.00027 2.59440 A47 2.16505 0.00000 -0.00006 0.00068 0.00062 2.16567 A48 1.65118 0.00000 0.00008 -0.00058 -0.00050 1.65068 A49 2.08984 0.00000 0.00006 -0.00019 -0.00012 2.08972 A50 1.88108 0.00000 0.00015 -0.00066 -0.00052 1.88056 A51 1.57083 0.00000 0.00007 -0.00023 -0.00016 1.57066 A52 2.07682 0.00000 -0.00002 -0.00033 -0.00035 2.07647 A53 2.59420 0.00000 0.00000 0.00005 0.00005 2.59425 A54 2.16408 0.00000 -0.00023 0.00072 0.00049 2.16457 A55 1.65204 0.00000 0.00005 -0.00046 -0.00041 1.65163 A56 2.09080 0.00000 0.00004 -0.00018 -0.00014 2.09066 A57 1.88646 0.00000 0.00002 -0.00009 -0.00008 1.88638 A58 1.57137 0.00000 0.00004 -0.00030 -0.00026 1.57111 A59 2.59175 0.00000 0.00006 -0.00037 -0.00030 2.59145 A60 2.07701 0.00000 -0.00004 -0.00032 -0.00036 2.07665 A61 2.15556 0.00000 -0.00002 -0.00019 -0.00021 2.15535 A62 1.65142 0.00000 -0.00004 0.00038 0.00034 1.65176 A63 1.88564 0.00000 -0.00012 0.00057 0.00045 1.88609 A64 2.09019 0.00000 -0.00003 0.00021 0.00018 2.09037 A65 1.57047 0.00000 -0.00005 0.00033 0.00029 1.57076 A66 2.59108 0.00000 0.00000 0.00015 0.00015 2.59122 A67 2.07746 0.00000 0.00004 0.00034 0.00038 2.07785 A68 2.15680 0.00000 0.00016 -0.00045 -0.00029 2.15651 D1 -2.38564 0.00000 -0.00016 -0.01592 -0.01609 -2.40173 D2 0.75504 0.00000 -0.00033 -0.01672 -0.01704 0.73800 D3 2.38528 0.00000 -0.00051 -0.01413 -0.01464 2.37063 D4 -0.75723 0.00000 -0.00068 -0.01492 -0.01560 -0.77283 D5 0.76315 0.00000 -0.00203 -0.01340 -0.01543 0.74772 D6 -2.37936 0.00000 -0.00220 -0.01419 -0.01639 -2.39575 D7 -0.77957 0.00000 -0.00166 -0.01505 -0.01672 -0.79628 D8 2.36111 0.00000 -0.00183 -0.01585 -0.01767 2.34344 D9 -3.13707 0.00000 -0.00126 0.00142 0.00015 -3.13692 D10 2.20561 0.00001 -0.00127 0.00124 -0.00003 2.20558 D11 -1.47220 0.00001 -0.00139 0.00234 0.00095 -1.47125 D12 -0.00037 0.00000 0.00001 -0.00029 -0.00029 -0.00066 D13 -0.94088 0.00000 0.00000 -0.00047 -0.00047 -0.94135 D14 1.66450 0.00000 -0.00012 0.00063 0.00051 1.66501 D15 3.12591 0.00000 -0.00081 -0.00072 -0.00154 3.12437 D16 -2.21714 0.00000 -0.00082 -0.00109 -0.00190 -2.21904 D17 1.46123 0.00000 -0.00071 -0.00110 -0.00181 1.45942 D18 0.00025 0.00000 -0.00001 -0.00011 -0.00012 0.00012 D19 0.94039 0.00000 -0.00001 -0.00048 -0.00049 0.93990 D20 -1.66443 0.00000 0.00009 -0.00049 -0.00040 -1.66483 D21 3.13696 0.00000 0.00129 -0.00146 -0.00018 3.13678 D22 2.19656 0.00000 0.00131 -0.00126 0.00005 2.19661 D23 -1.48809 -0.00001 0.00136 -0.00206 -0.00070 -1.48880 D24 0.00037 0.00000 -0.00001 0.00029 0.00029 0.00066 D25 -0.94003 0.00000 0.00001 0.00050 0.00051 -0.93952 D26 1.65851 0.00000 0.00006 -0.00030 -0.00024 1.65826 D27 -3.12578 0.00000 0.00079 0.00077 0.00156 -3.12422 D28 1.49937 0.00000 0.00073 0.00074 0.00147 1.50084 D29 -2.18516 0.00000 0.00080 0.00113 0.00193 -2.18323 D30 -0.00025 0.00000 0.00001 0.00011 0.00012 -0.00012 D31 -1.65828 0.00000 -0.00005 0.00008 0.00003 -1.65825 D32 0.94037 0.00000 0.00002 0.00047 0.00049 0.94086 D33 3.14071 0.00000 -0.00016 -0.00086 -0.00102 3.13970 D34 -0.00083 0.00000 -0.00015 -0.00086 -0.00101 -0.00184 D35 0.00001 0.00000 0.00000 -0.00008 -0.00007 -0.00006 D36 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14159 D37 -3.14071 0.00000 0.00016 0.00086 0.00101 -3.13969 D38 0.00084 0.00000 0.00015 0.00089 0.00104 0.00188 D39 -0.00001 0.00000 0.00000 0.00008 0.00007 0.00006 D40 3.14154 0.00000 -0.00001 0.00011 0.00010 -3.14154 D41 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D42 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D43 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D44 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 D45 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D46 3.14156 0.00000 -0.00001 -0.00003 -0.00003 3.14152 D47 -3.14155 0.00000 0.00001 -0.00005 -0.00004 -3.14159 D48 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D49 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D50 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D51 3.14158 0.00000 0.00000 0.00007 0.00006 -3.14155 D52 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D53 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D54 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D55 -3.14155 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D56 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D57 0.00036 0.00000 -0.00001 0.00029 0.00028 0.00064 D58 0.91115 0.00000 -0.00002 0.00059 0.00057 0.91172 D59 -0.68679 0.00000 0.00002 0.00010 0.00012 -0.68667 D60 -0.00024 0.00000 0.00001 0.00011 0.00012 -0.00012 D61 0.68703 0.00000 0.00000 0.00024 0.00024 0.68727 D62 -0.91093 0.00000 0.00005 -0.00025 -0.00020 -0.91112 D63 -0.00037 0.00000 0.00001 -0.00029 -0.00028 -0.00065 D64 0.91003 0.00000 -0.00001 -0.00001 -0.00002 0.91001 D65 -0.68532 0.00000 -0.00004 -0.00009 -0.00013 -0.68545 D66 0.00024 0.00000 -0.00001 -0.00011 -0.00012 0.00012 D67 -0.91035 0.00000 -0.00001 -0.00021 -0.00022 -0.91057 D68 0.68523 0.00000 0.00002 -0.00032 -0.00030 0.68494 D69 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D70 -0.95220 0.00000 -0.00010 0.00017 0.00007 -0.95213 D71 0.95126 0.00000 -0.00009 0.00009 0.00000 0.95126 D72 -0.00100 0.00000 -0.00020 0.00032 0.00012 -0.00088 D73 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D74 0.32835 0.00000 -0.00019 0.00085 0.00066 0.32901 D75 -0.31270 0.00000 -0.00025 0.00130 0.00105 -0.31166 D76 0.01571 0.00001 -0.00043 0.00209 0.00166 0.01737 D77 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D78 -0.32891 0.00000 0.00012 -0.00037 -0.00025 -0.32916 D79 0.31246 0.00000 0.00027 -0.00123 -0.00096 0.31150 D80 -0.01639 0.00000 0.00040 -0.00166 -0.00126 -0.01765 D81 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D82 -0.95089 0.00000 0.00008 -0.00031 -0.00023 -0.95112 D83 0.95233 0.00000 0.00011 -0.00032 -0.00021 0.95212 D84 0.00138 0.00000 0.00019 -0.00058 -0.00039 0.00099 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.049877 0.001800 NO RMS Displacement 0.009304 0.001200 NO Predicted change in Energy=-2.009401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 22:51:52 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.018979 0.003588 -0.257390 2 7 0 0.006131 -0.009348 2.122200 3 6 0 1.173066 -0.019161 2.820543 4 6 0 -1.168144 -0.004874 2.808140 5 6 0 1.207507 -0.024761 4.225333 6 6 0 -1.217410 -0.009959 4.212558 7 6 0 -0.008742 -0.020056 4.934344 8 1 0 2.086837 -0.022439 2.234095 9 1 0 -2.075687 0.002916 2.212166 10 1 0 2.162079 -0.032576 4.742092 11 1 0 -2.177388 -0.006028 4.719246 12 1 0 -0.014462 -0.024163 6.020893 13 47 0 -0.005563 0.052593 -4.614819 14 47 0 -1.466061 1.395210 -2.361456 15 47 0 -1.424873 -1.384242 -2.391685 16 47 0 1.477752 -1.340679 -2.406703 17 47 0 1.437076 1.437987 -2.376519 18 47 0 0.035920 -2.726044 -4.452822 19 47 0 3.847408 0.089115 -2.878408 20 47 0 -0.046004 2.827242 -4.389133 21 47 0 -3.844733 -0.025059 -2.811884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379660 0.000000 3 C 3.287264 1.359970 0.000000 4 C 3.287371 1.359947 2.341287 0.000000 5 C 4.637694 2.422129 1.405223 2.766324 0.000000 6 C 4.637810 2.422117 2.766255 1.405292 2.424996 7 C 5.191862 2.812204 2.421741 2.421815 1.407828 8 H 3.237934 2.083754 1.085776 3.305260 2.176753 9 H 3.238261 2.083797 3.305300 1.085762 3.851359 10 H 5.439578 3.393006 2.161175 3.851146 1.085500 11 H 5.439763 3.392995 3.851077 2.161226 3.420792 12 H 6.278433 3.898776 3.413574 3.413669 2.171922 13 Ag 4.357773 6.737313 7.528540 7.513668 8.923329 14 Ag 2.927293 4.923748 5.984860 5.364113 7.249142 15 Ag 2.926772 4.930848 5.981643 5.385791 7.250002 16 Ag 2.924828 4.944600 5.400310 5.998311 6.766725 17 Ag 2.925612 4.937697 5.403927 5.979106 6.765853 18 Ag 5.005280 7.114228 7.843606 7.847045 9.164056 19 Ag 4.640465 6.306439 6.296178 7.582969 7.579259 20 Ag 5.004852 7.102564 7.846501 7.815422 9.160471 21 Ag 4.631904 6.258960 7.543380 6.224886 8.662999 6 7 8 9 10 6 C 0.000000 7 C 1.407819 0.000000 8 H 3.851301 3.418011 0.000000 9 H 2.176780 3.418046 4.162659 0.000000 10 H 3.420799 2.179354 2.509145 4.935630 0.000000 11 H 1.085498 2.179333 4.935571 2.509157 4.339609 12 H 2.171948 1.086572 4.330738 4.330794 2.524427 13 Ag 8.910391 9.549440 7.161801 7.134116 9.605087 14 Ag 6.727108 7.573338 5.979290 4.819559 8.103232 15 Ag 6.748906 7.585324 5.965271 4.852135 8.098395 16 Ag 7.269755 7.605569 4.862690 5.980479 7.299638 17 Ag 7.249743 7.593747 4.879836 5.954407 7.304985 18 Ag 9.167158 9.769507 7.498707 7.505210 9.814366 19 Ag 8.714585 8.713260 5.408303 7.810533 7.805585 20 Ag 9.132962 9.748627 7.519099 7.461473 9.820054 21 Ag 7.499723 8.644010 7.787518 5.326480 9.651135 11 12 13 14 15 11 H 0.000000 12 H 2.524453 0.000000 13 Ag 9.583581 10.635992 0.000000 14 Ag 7.252985 8.624704 3.002219 0.000000 15 Ag 7.282245 8.637739 3.003541 2.779921 0.000000 16 Ag 8.119143 8.659347 3.002866 4.019101 2.902990 17 Ag 8.093170 8.646466 3.001751 2.903492 4.019447 18 Ag 9.819575 10.816719 2.783665 4.859475 2.860531 19 Ag 9.696987 9.701774 4.226326 5.496005 5.495873 20 Ag 9.774087 10.793523 2.784106 2.859852 4.860830 21 Ag 7.713515 9.627509 4.242150 2.806801 2.807075 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779128 0.000000 18 Ag 2.860895 4.859365 0.000000 19 Ag 2.807505 2.807320 4.993130 0.000000 20 Ag 4.860394 2.860100 5.554256 4.993825 0.000000 21 Ag 5.497624 5.497959 5.004745 7.693276 5.005365 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108009 -0.060022 -0.012366 2 7 0 -4.487385 -0.096679 -0.010101 3 6 0 -5.161368 -1.277705 -0.031143 4 6 0 -5.197544 1.062859 0.014442 5 6 0 -6.565145 -1.341385 -0.028332 6 6 0 -6.602686 1.082861 0.018887 7 6 0 -7.299240 -0.140370 -0.002849 8 1 0 -4.556086 -2.178911 -0.050370 9 1 0 -4.620527 1.982462 0.030631 10 1 0 -7.061989 -2.306348 -0.045676 11 1 0 -7.129183 2.031916 0.038883 12 1 0 -8.385677 -0.157279 -0.000018 13 47 0 2.248196 0.054820 0.009445 14 47 0 -0.026140 1.450021 1.385719 15 47 0 -0.013387 1.446353 -1.394171 16 47 0 0.062256 -1.455648 -1.389610 17 47 0 0.049553 -1.452481 1.389487 18 47 0 2.068781 0.046835 -2.768420 19 47 0 0.592536 -3.833702 0.005290 20 47 0 2.040017 0.053725 2.785756 21 47 0 0.365369 3.856211 -0.005359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762856 0.0696377 0.0565794 Leave Link 202 at Thu Jul 17 22:52:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2791721212 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 Thu Jul 17 22:52:13 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 22:52:39 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 22:52:50 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5455884806 Leave Link 401 at Thu Jul 17 22:53:18 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30535075870 DIIS: error= 1.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30535075870 IErMin= 1 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-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=9.69D-05 MaxDP=5.00D-03 OVMax= 7.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.84D-05 CP: 1.00D+00 E= -1706.30554530380 Delta-E= -0.000194545099 Rises=F Damp=T DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30554530380 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=3.07D-03 DE=-1.95D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576527083 Delta-E= -0.000219967033 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576527083 IErMin= 3 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D+00 0.463D+00 0.793D+00 Coeff: -0.256D+00 0.463D+00 0.793D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.61D-04 DE=-2.20D-04 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 2.21D+00 8.47D-01 E= -1706.30576526400 Delta-E= 0.000000006828 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.30576527083 IErMin= 3 ErrMin= 2.47D-05 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.109D+00 0.532D+00 0.421D+00 Coeff: -0.617D-01 0.109D+00 0.532D+00 0.421D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.17D-04 DE= 6.83D-09 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 2.21D+00 8.91D-01 5.01D-01 E= -1706.30576546377 Delta-E= -0.000000199772 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576546377 IErMin= 5 ErrMin= 9.15D-06 ErrMax= 9.15D-06 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.229D-02 0.177D+00 0.208D+00 0.615D+00 Coeff: -0.207D-02 0.229D-02 0.177D+00 0.208D+00 0.615D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=2.72D-05 DE=-2.00D-07 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 2.21D+00 9.03D-01 5.31D-01 6.98D-01 E= -1706.30576547146 Delta-E= -0.000000007689 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576547146 IErMin= 6 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.210D-01 0.122D-01 0.566D-01 0.422D+00 0.519D+00 Coeff: 0.113D-01-0.210D-01 0.122D-01 0.566D-01 0.422D+00 0.519D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=1.33D-05 DE=-7.69D-09 OVMax= 2.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 2.21D+00 9.06D-01 5.39D-01 7.79D-01 CP: 4.93D-01 E= -1706.30576547366 Delta-E= -0.000000002197 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576547366 IErMin= 7 ErrMin= 7.65D-07 ErrMax= 7.65D-07 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-02-0.132D-01-0.298D-02 0.243D-01 0.226D+00 0.319D+00 Coeff-Com: 0.440D+00 Coeff: 0.713D-02-0.132D-01-0.298D-02 0.243D-01 0.226D+00 0.319D+00 Coeff: 0.440D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.39D-06 DE=-2.20D-09 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 2.21D+00 9.06D-01 5.39D-01 7.80D-01 CP: 5.53D-01 4.72D-01 E= -1706.30576547238 Delta-E= 0.000000001277 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576547366 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.551D-02-0.263D-02 0.876D-02 0.891D-01 0.131D+00 Coeff-Com: 0.250D+00 0.526D+00 Coeff: 0.299D-02-0.551D-02-0.263D-02 0.876D-02 0.891D-01 0.131D+00 Coeff: 0.250D+00 0.526D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=1.43D-06 DE= 1.28D-09 OVMax= 2.99D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 2.21D+00 9.06D-01 5.42D-01 7.80D-01 CP: 5.38D-01 5.19D-01 5.43D-01 E= -1706.30576547284 Delta-E= -0.000000000459 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576547366 IErMin= 9 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.690D-03-0.874D-03 0.458D-03 0.896D-02 0.154D-01 Coeff-Com: 0.554D-01 0.296D+00 0.625D+00 Coeff: 0.378D-03-0.690D-03-0.874D-03 0.458D-03 0.896D-02 0.154D-01 Coeff: 0.554D-01 0.296D+00 0.625D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=5.72D-07 DE=-4.59D-10 OVMax= 1.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.70D-09 CP: 1.00D+00 2.21D+00 9.06D-01 5.42D-01 7.82D-01 CP: 5.38D-01 5.09D-01 6.70D-01 7.44D-01 E= -1706.30576547276 Delta-E= 0.000000000081 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576547366 IErMin=10 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.194D-03-0.243D-03-0.734D-03-0.461D-02-0.517D-02 Coeff-Com: 0.616D-02 0.127D+00 0.397D+00 0.481D+00 Coeff: -0.103D-03 0.194D-03-0.243D-03-0.734D-03-0.461D-02-0.517D-02 Coeff: 0.616D-02 0.127D+00 0.397D+00 0.481D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.47D-07 DE= 8.09D-11 OVMax= 3.82D-07 SCF Done: E(RB+HF-LYP) = -1706.30576547 A.U. after 10 cycles Convg = 0.3922D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793580261D+02 PE=-1.014415235760D+04 EE= 4.434088061982D+03 Leave Link 502 at Thu Jul 17 23:00:00 2008, MaxMem= 1009254400 cpu: 1558.9 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 23:00:34 2008, MaxMem= 1009254400 cpu: 94.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 23:00:45 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 23:03:23 2008, MaxMem= 1009254400 cpu: 587.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02181837D+00-5.71078259D-02 1.53950215D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000024275 0.000013284 -0.000009083 2 7 -0.000014290 -0.000013762 0.000046388 3 6 -0.000024187 0.000006733 -0.000032895 4 6 0.000021759 -0.000005723 -0.000034000 5 6 -0.000005112 -0.000001228 0.000016234 6 6 0.000001796 -0.000001654 0.000015527 7 6 -0.000002264 -0.000001413 -0.000017308 8 1 0.000002209 0.000000944 0.000000801 9 1 -0.000003833 0.000000285 -0.000001518 10 1 -0.000000594 -0.000000373 0.000001131 11 1 -0.000003410 -0.000000282 -0.000001152 12 1 -0.000002651 0.000000078 0.000003577 13 47 0.000020417 -0.000014155 -0.000007458 14 47 -0.000014113 0.000008135 0.000000098 15 47 0.000026933 -0.000005701 -0.000008962 16 47 -0.000025677 -0.000003509 0.000009620 17 47 0.000006941 0.000003898 0.000018848 18 47 -0.000000184 0.000007244 0.000009835 19 47 0.000001579 0.000001593 -0.000012585 20 47 0.000003936 0.000001685 -0.000004818 21 47 -0.000013530 0.000003920 0.000007717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046388 RMS 0.000013359 Leave Link 716 at Thu Jul 17 23:03:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028889 RMS 0.000004512 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 56 Trust test=-3.75D+00 RLast= 4.30D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95013. Iteration 1 RMS(Cart)= 0.00808287 RMS(Int)= 0.00002463 Iteration 2 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49690 0.00000 -0.00012 0.00000 -0.00012 4.49679 R2 5.53178 0.00000 0.00075 0.00000 0.00075 5.53253 R3 5.53080 -0.00001 -0.00154 0.00000 -0.00154 5.52926 R4 5.52712 -0.00001 -0.00154 0.00000 -0.00154 5.52559 R5 5.52861 0.00000 0.00121 0.00000 0.00121 5.52982 R6 2.56997 -0.00003 -0.00010 0.00000 -0.00010 2.56987 R7 2.56993 -0.00003 -0.00010 0.00000 -0.00010 2.56983 R8 2.65549 0.00001 0.00005 0.00000 0.00005 2.65554 R9 2.05182 0.00000 0.00001 0.00000 0.00001 2.05183 R10 2.65562 0.00001 0.00004 0.00000 0.00004 2.65565 R11 2.05179 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66041 -0.00001 -0.00002 0.00000 -0.00002 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 -0.00001 -0.00002 0.00000 -0.00002 2.66038 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05332 0.00000 0.00002 0.00000 0.00002 2.05334 R17 5.67337 0.00001 0.00124 0.00000 0.00124 5.67461 R18 5.67587 0.00000 -0.00019 0.00000 -0.00019 5.67568 R19 5.67459 0.00000 0.00043 0.00000 0.00043 5.67502 R20 5.67249 0.00000 0.00187 0.00000 0.00187 5.67436 R21 5.26036 0.00000 -0.00005 0.00000 -0.00005 5.26031 R22 7.98660 -0.00001 0.00209 0.00000 0.00209 7.98869 R23 5.26120 0.00000 0.00024 0.00000 0.00024 5.26144 R24 8.01650 0.00001 -0.00199 0.00000 -0.00199 8.01451 R25 5.25329 0.00000 0.00014 0.00000 0.00014 5.25343 R26 5.48680 0.00000 0.00097 0.00000 0.00097 5.48777 R27 5.40434 0.00000 -0.00022 0.00000 -0.00022 5.40412 R28 5.30408 0.00000 0.00021 0.00000 0.00021 5.30429 R29 5.48586 -0.00001 -0.00178 0.00000 -0.00178 5.48408 R30 5.40562 -0.00001 -0.00030 0.00000 -0.00030 5.40531 R31 5.30460 0.00001 0.00058 0.00000 0.00058 5.30518 R32 5.25179 0.00000 0.00030 0.00000 0.00030 5.25209 R33 5.40631 0.00000 -0.00027 0.00000 -0.00027 5.40604 R34 5.30542 0.00001 0.00039 0.00000 0.00039 5.30581 R35 5.30507 0.00000 0.00018 0.00000 0.00018 5.30524 R36 5.40481 0.00000 -0.00013 0.00000 -0.00013 5.40467 A1 2.37258 0.00000 0.00033 0.00000 0.00033 2.37291 A2 2.38033 0.00000 0.00129 0.00000 0.00129 2.38162 A3 2.39650 0.00000 -0.00037 0.00000 -0.00037 2.39612 A4 2.38853 0.00000 -0.00135 0.00000 -0.00135 2.38718 A5 1.51409 0.00000 0.00006 0.00000 0.00006 1.51415 A6 1.51417 0.00000 0.00007 0.00000 0.00007 1.51423 A7 2.10469 -0.00001 -0.00001 0.00000 -0.00001 2.10468 A8 2.10484 -0.00001 -0.00010 0.00000 -0.00010 2.10474 A9 2.07365 0.00002 0.00012 0.00000 0.00012 2.07377 A10 2.13459 0.00000 -0.00005 0.00000 -0.00005 2.13454 A11 2.03175 0.00000 0.00007 0.00000 0.00007 2.03182 A12 2.11684 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13451 0.00000 -0.00005 0.00000 -0.00005 2.13447 A14 2.03186 0.00000 0.00006 0.00000 0.00006 2.03192 A15 2.11681 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07405 -0.00001 -0.00003 0.00000 -0.00003 2.07402 A17 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A18 2.11763 0.00000 0.00002 0.00000 0.00002 2.11766 A19 2.07408 0.00000 -0.00003 0.00000 -0.00003 2.07405 A20 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11762 0.00000 0.00002 0.00000 0.00002 2.11764 A22 2.07548 0.00000 0.00005 0.00000 0.00005 2.07552 A23 2.10383 0.00000 -0.00002 0.00000 -0.00002 2.10381 A24 2.10388 0.00000 -0.00003 0.00000 -0.00003 2.10386 A25 1.46649 0.00000 -0.00034 0.00000 -0.00034 1.46615 A26 1.99322 0.00000 -0.00011 0.00000 -0.00011 1.99311 A27 1.70243 0.00000 -0.00039 0.00000 -0.00039 1.70205 A28 1.46658 0.00000 -0.00026 0.00000 -0.00026 1.46632 A29 1.70200 0.00000 -0.00057 0.00000 -0.00057 1.70144 A30 1.99313 0.00000 -0.00030 0.00000 -0.00030 1.99284 A31 1.99322 0.00000 -0.00043 0.00000 -0.00043 1.99279 A32 1.69716 0.00000 0.00004 0.00000 0.00004 1.69720 A33 1.99340 0.00000 -0.00024 0.00000 -0.00024 1.99316 A34 1.69762 0.00000 0.00025 0.00000 0.00025 1.69787 A35 1.54192 0.00000 -0.00026 0.00000 -0.00026 1.54167 A36 3.00221 0.00000 -0.00049 0.00000 -0.00049 3.00172 A37 1.54127 0.00000 0.00002 0.00000 0.00002 1.54130 A38 1.54212 0.00000 -0.00016 0.00000 -0.00016 1.54196 A39 2.27917 0.00000 -0.00006 0.00000 -0.00006 2.27911 A40 1.54144 0.00000 -0.00003 0.00000 -0.00003 1.54141 A41 1.65098 0.00000 -0.00016 0.00000 -0.00016 1.65082 A42 2.08951 0.00000 -0.00003 0.00000 -0.00003 2.08949 A43 1.88044 0.00000 0.00016 0.00000 0.00016 1.88060 A44 1.57066 0.00000 -0.00020 0.00000 -0.00020 1.57046 A45 2.07783 0.00000 -0.00028 0.00000 -0.00028 2.07755 A46 2.59440 0.00000 -0.00036 0.00000 -0.00036 2.59404 A47 2.16567 0.00000 -0.00065 0.00000 -0.00065 2.16502 A48 1.65068 0.00000 0.00056 0.00000 0.00056 1.65124 A49 2.08972 0.00000 0.00019 0.00000 0.00019 2.08990 A50 1.88056 0.00000 0.00065 0.00000 0.00065 1.88122 A51 1.57066 0.00000 0.00023 0.00000 0.00023 1.57089 A52 2.07647 0.00000 0.00031 0.00000 0.00031 2.07678 A53 2.59425 0.00000 -0.00004 0.00000 -0.00004 2.59420 A54 2.16457 0.00000 -0.00072 0.00000 -0.00072 2.16385 A55 1.65163 0.00000 0.00044 0.00000 0.00044 1.65207 A56 2.09066 0.00000 0.00017 0.00000 0.00017 2.09084 A57 1.88638 0.00000 0.00009 0.00000 0.00009 1.88647 A58 1.57111 0.00000 0.00029 0.00000 0.00029 1.57140 A59 2.59145 0.00000 0.00036 0.00000 0.00036 2.59181 A60 2.07665 0.00000 0.00030 0.00000 0.00030 2.07694 A61 2.15535 0.00000 0.00018 0.00000 0.00018 2.15553 A62 1.65176 0.00000 -0.00037 0.00000 -0.00037 1.65139 A63 1.88609 0.00000 -0.00056 0.00000 -0.00056 1.88552 A64 2.09037 0.00000 -0.00020 0.00000 -0.00020 2.09017 A65 1.57076 0.00000 -0.00032 0.00000 -0.00032 1.57043 A66 2.59122 0.00000 -0.00014 0.00000 -0.00014 2.59108 A67 2.07785 0.00000 -0.00032 0.00000 -0.00032 2.07753 A68 2.15651 0.00000 0.00045 0.00000 0.00045 2.15696 D1 -2.40173 0.00000 0.01510 0.00000 0.01510 -2.38663 D2 0.73800 0.00000 0.01583 0.00000 0.01583 0.75382 D3 2.37063 0.00000 0.01334 0.00000 0.01334 2.38397 D4 -0.77283 0.00000 0.01406 0.00000 0.01406 -0.75876 D5 0.74772 0.00001 0.01238 0.00000 0.01238 0.76009 D6 -2.39575 0.00001 0.01311 0.00000 0.01311 -2.38264 D7 -0.79628 0.00000 0.01402 0.00000 0.01402 -0.78227 D8 2.34344 0.00000 0.01474 0.00000 0.01474 2.35818 D9 -3.13692 0.00001 -0.00157 0.00000 -0.00157 -3.13849 D10 2.20558 0.00001 -0.00140 0.00000 -0.00140 2.20418 D11 -1.47125 0.00001 -0.00246 0.00000 -0.00246 -1.47371 D12 -0.00066 0.00000 0.00028 0.00000 0.00028 -0.00038 D13 -0.94135 0.00000 0.00045 0.00000 0.00045 -0.94090 D14 1.66501 0.00000 -0.00062 0.00000 -0.00062 1.66439 D15 3.12437 0.00000 0.00055 0.00000 0.00055 3.12491 D16 -2.21904 0.00000 0.00089 0.00000 0.00089 -2.21815 D17 1.45942 0.00000 0.00092 0.00000 0.00092 1.46034 D18 0.00012 0.00000 0.00011 0.00000 0.00011 0.00023 D19 0.93990 0.00000 0.00045 0.00000 0.00045 0.94035 D20 -1.66483 0.00000 0.00048 0.00000 0.00048 -1.66435 D21 3.13678 -0.00001 0.00162 0.00000 0.00162 3.13840 D22 2.19661 -0.00001 0.00142 0.00000 0.00142 2.19803 D23 -1.48880 -0.00001 0.00219 0.00000 0.00219 -1.48660 D24 0.00066 0.00000 -0.00028 0.00000 -0.00028 0.00038 D25 -0.93952 0.00000 -0.00047 0.00000 -0.00047 -0.93999 D26 1.65826 0.00000 0.00030 0.00000 0.00030 1.65856 D27 -3.12422 0.00000 -0.00060 0.00000 -0.00060 -3.12481 D28 1.50084 0.00000 -0.00057 0.00000 -0.00057 1.50027 D29 -2.18323 0.00000 -0.00093 0.00000 -0.00093 -2.18417 D30 -0.00012 0.00000 -0.00011 0.00000 -0.00011 -0.00023 D31 -1.65825 0.00000 -0.00008 0.00000 -0.00008 -1.65833 D32 0.94086 0.00000 -0.00044 0.00000 -0.00044 0.94042 D33 3.13970 0.00000 0.00079 0.00000 0.00079 3.14048 D34 -0.00184 0.00000 0.00079 0.00000 0.00079 -0.00105 D35 -0.00006 0.00000 0.00007 0.00000 0.00007 0.00001 D36 3.14159 0.00000 0.00008 0.00000 0.00008 -3.14152 D37 -3.13969 0.00000 -0.00079 0.00000 -0.00079 -3.14048 D38 0.00188 0.00000 -0.00082 0.00000 -0.00082 0.00106 D39 0.00006 0.00000 -0.00007 0.00000 -0.00007 -0.00001 D40 -3.14154 0.00000 -0.00011 0.00000 -0.00011 3.14154 D41 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D42 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D43 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14152 D44 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D45 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D46 3.14152 0.00000 0.00003 0.00000 0.00003 3.14155 D47 -3.14159 0.00000 0.00005 0.00000 0.00005 -3.14154 D48 -0.00005 0.00000 0.00006 0.00000 0.00006 0.00001 D49 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 D50 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D51 -3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14158 D52 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D53 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 D54 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D55 -3.14158 0.00000 0.00003 0.00000 0.00003 -3.14155 D56 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D57 0.00064 0.00000 -0.00028 0.00000 -0.00028 0.00037 D58 0.91172 0.00000 -0.00056 0.00000 -0.00056 0.91116 D59 -0.68667 0.00000 -0.00009 0.00000 -0.00009 -0.68675 D60 -0.00012 0.00000 -0.00010 0.00000 -0.00010 -0.00022 D61 0.68727 0.00000 -0.00023 0.00000 -0.00023 0.68704 D62 -0.91112 0.00000 0.00024 0.00000 0.00024 -0.91088 D63 -0.00065 0.00000 0.00028 0.00000 0.00028 -0.00037 D64 0.91001 0.00000 0.00001 0.00000 0.00001 0.91002 D65 -0.68545 0.00000 0.00008 0.00000 0.00008 -0.68537 D66 0.00012 0.00000 0.00010 0.00000 0.00010 0.00022 D67 -0.91057 0.00000 0.00020 0.00000 0.00020 -0.91037 D68 0.68494 0.00000 0.00031 0.00000 0.00031 0.68524 D69 0.00001 0.00000 0.00005 0.00000 0.00005 0.00007 D70 -0.95213 0.00000 -0.00018 0.00000 -0.00018 -0.95231 D71 0.95126 0.00000 -0.00010 0.00000 -0.00010 0.95116 D72 -0.00088 0.00000 -0.00034 0.00000 -0.00034 -0.00122 D73 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D74 0.32901 0.00000 -0.00084 0.00000 -0.00084 0.32817 D75 -0.31166 0.00000 -0.00128 0.00000 -0.00128 -0.31293 D76 0.01737 0.00001 -0.00206 0.00000 -0.00206 0.01531 D77 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D78 -0.32916 0.00000 0.00037 0.00000 0.00037 -0.32879 D79 0.31150 0.00000 0.00122 0.00000 0.00122 0.31272 D80 -0.01765 -0.00001 0.00164 0.00000 0.00164 -0.01600 D81 0.00001 0.00000 0.00005 0.00000 0.00005 0.00007 D82 -0.95112 0.00000 0.00031 0.00000 0.00031 -0.95081 D83 0.95212 0.00000 0.00032 0.00000 0.00032 0.95245 D84 0.00099 0.00000 0.00058 0.00000 0.00058 0.00157 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.041990 0.001800 NO RMS Displacement 0.008084 0.001200 NO Predicted change in Energy=-6.910736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 23:03:45 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017085 0.002919 -0.257323 2 7 0 0.005578 -0.008986 2.122218 3 6 0 1.172873 -0.007050 2.819920 4 6 0 -1.168359 -0.016510 2.808610 5 6 0 1.208031 -0.012566 4.224720 6 6 0 -1.216934 -0.022357 4.213070 7 6 0 -0.007881 -0.020353 4.934262 8 1 0 2.086367 -0.000912 2.233055 9 1 0 -2.076217 -0.017747 2.213057 10 1 0 2.162873 -0.010754 4.741040 11 1 0 -2.176668 -0.028249 4.720203 12 1 0 -0.013057 -0.024725 6.020822 13 47 0 -0.005159 0.052392 -4.615220 14 47 0 -1.461468 1.401298 -2.362028 15 47 0 -1.430548 -1.378361 -2.392187 16 47 0 1.471291 -1.346219 -2.405573 17 47 0 1.442332 1.432757 -2.375621 18 47 0 0.025628 -2.726306 -4.452360 19 47 0 3.847525 0.073708 -2.875225 20 47 0 -0.034591 2.827268 -4.389027 21 47 0 -3.845011 -0.009986 -2.815622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379599 0.000000 3 C 3.287152 1.359915 0.000000 4 C 3.287187 1.359896 2.341278 0.000000 5 C 4.637597 2.422070 1.405251 2.766335 0.000000 6 C 4.637656 2.422060 2.766275 1.405312 2.425012 7 C 5.191697 2.812099 2.421735 2.421801 1.407818 8 H 3.237889 2.083755 1.085780 3.305260 2.176773 9 H 3.238073 2.083794 3.305296 1.085768 3.851377 10 H 5.439506 3.392956 2.161207 3.851158 1.085501 11 H 5.439603 3.392948 3.851097 2.161252 3.420810 12 H 6.278278 3.898680 3.413578 3.413662 2.171908 13 Ag 4.358235 6.737727 7.528120 7.514722 8.923038 14 Ag 2.927690 4.924387 5.981286 5.369506 7.246412 15 Ag 2.925956 4.931277 5.985344 5.382534 7.253341 16 Ag 2.924015 4.943420 5.402611 5.993629 6.768214 17 Ag 2.926253 4.936947 5.398082 5.982669 6.760795 18 Ag 5.004705 7.114021 7.848348 7.841574 9.168106 19 Ag 4.640118 6.304113 6.292453 7.581109 7.575196 20 Ag 5.005058 7.102272 7.839658 7.821668 9.154530 21 Ag 4.632585 6.261733 7.545760 6.228683 8.666006 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851326 3.418007 0.000000 9 H 2.176797 3.418037 4.162666 0.000000 10 H 3.420815 2.179358 2.509170 4.935649 0.000000 11 H 1.085499 2.179340 4.935597 2.509179 4.339626 12 H 2.171932 1.086581 4.330741 4.330791 2.524423 13 Ag 8.911380 9.549760 7.160740 7.135795 9.604371 14 Ag 6.731902 7.574289 5.972279 4.829389 8.098352 15 Ag 6.746392 7.585843 5.971509 4.845248 8.103453 16 Ag 7.265370 7.603884 4.868783 5.973390 7.303138 17 Ag 7.252579 7.592696 4.869300 5.961553 7.297243 18 Ag 9.162149 9.768928 7.507942 7.495453 9.821437 19 Ag 8.712170 8.709827 5.403867 7.809590 7.800813 20 Ag 9.138620 9.748506 7.506600 7.473276 9.810267 21 Ag 7.503963 8.647796 7.789125 5.330694 9.653901 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584992 10.636324 0.000000 14 Ag 7.260379 8.625752 3.002876 0.000000 15 Ag 7.277746 8.638305 3.003443 2.779995 0.000000 16 Ag 8.113035 8.657584 3.003091 4.018933 2.902048 17 Ag 8.098297 8.645383 3.002740 2.904003 4.019466 18 Ag 9.811499 10.816078 2.783636 4.859841 2.860369 19 Ag 9.694938 9.698115 4.227435 5.496478 5.495442 20 Ag 9.783688 10.793483 2.784235 2.859737 4.860389 21 Ag 7.718313 9.631553 4.241098 2.806911 2.807380 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779288 0.000000 18 Ag 2.860754 4.859805 0.000000 19 Ag 2.807713 2.807413 4.993428 0.000000 20 Ag 4.860017 2.860029 5.554261 4.994448 0.000000 21 Ag 5.496974 5.498283 5.003913 7.693222 5.004490 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108188 -0.053624 -0.012867 2 7 0 -4.487560 -0.086229 -0.009527 3 6 0 -5.163495 -1.266249 -0.015300 4 6 0 -5.195612 1.074762 -0.000475 5 6 0 -6.567409 -1.327455 -0.012253 6 6 0 -6.600739 1.097279 0.003110 7 6 0 -7.299385 -0.124927 -0.002880 8 1 0 -4.559784 -2.168691 -0.022395 9 1 0 -4.616997 1.993498 0.003947 10 1 0 -7.065932 -2.291698 -0.017092 11 1 0 -7.125588 2.047431 0.010426 12 1 0 -8.385860 -0.139904 -0.000293 13 47 0 2.248781 0.049112 0.009137 14 47 0 -0.022118 1.449339 1.387413 15 47 0 -0.009592 1.447569 -1.392553 16 47 0 0.057749 -1.453696 -1.390686 17 47 0 0.045461 -1.453877 1.388576 18 47 0 2.068328 0.043878 -2.768640 19 47 0 0.580619 -3.835265 0.001431 20 47 0 2.040255 0.045798 2.785550 21 47 0 0.378001 3.855288 -0.001854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762839 0.0696399 0.0565805 Leave Link 202 at Thu Jul 17 23:03:56 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2706677173 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 Thu Jul 17 23:04:07 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 23:04:33 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 23:04:44 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5709983791 Leave Link 401 at Thu Jul 17 23:05:12 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30544847773 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30544847773 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-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=8.61D-05 MaxDP=4.32D-03 OVMax= 6.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.30D-05 CP: 1.00D+00 E= -1706.30559756516 Delta-E= -0.000149087429 Rises=F Damp=T DIIS: error= 9.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30559756516 IErMin= 2 ErrMin= 9.55D-04 ErrMax= 9.55D-04 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.55D-03 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=2.66D-03 DE=-1.49D-04 OVMax= 9.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576602737 Delta-E= -0.000168462217 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576602737 IErMin= 3 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D+00 0.481D+00 0.785D+00 Coeff: -0.265D+00 0.481D+00 0.785D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=1.39D-04 DE=-1.68D-04 OVMax= 2.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 2.21D+00 8.13D-01 E= -1706.30576604357 Delta-E= -0.000000016194 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576604357 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-01 0.105D+00 0.501D+00 0.453D+00 Coeff: -0.594D-01 0.105D+00 0.501D+00 0.453D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=8.73D-05 DE=-1.62D-08 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 2.21D+00 8.81D-01 4.48D-01 E= -1706.30576619529 Delta-E= -0.000000151729 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576619529 IErMin= 5 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.342D-02 0.185D+00 0.232D+00 0.582D+00 Coeff: -0.271D-02 0.342D-02 0.185D+00 0.232D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=3.46D-05 DE=-1.52D-07 OVMax= 8.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 2.21D+00 8.82D-01 5.48D-01 6.21D-01 E= -1706.30576620181 Delta-E= -0.000000006518 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576620181 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.204D-01 0.101D-01 0.562D-01 0.377D+00 0.566D+00 Coeff: 0.110D-01-0.204D-01 0.101D-01 0.562D-01 0.377D+00 0.566D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=1.56D-05 DE=-6.52D-09 OVMax= 3.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 2.21D+00 8.90D-01 5.18D-01 7.43D-01 CP: 5.33D-01 E= -1706.30576620410 Delta-E= -0.000000002285 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576620410 IErMin= 7 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-02-0.120D-01-0.289D-02 0.228D-01 0.188D+00 0.337D+00 Coeff-Com: 0.461D+00 Coeff: 0.651D-02-0.120D-01-0.289D-02 0.228D-01 0.188D+00 0.337D+00 Coeff: 0.461D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.91D-08 MaxDP=2.93D-06 DE=-2.28D-09 OVMax= 9.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 2.21D+00 8.89D-01 5.28D-01 7.30D-01 CP: 5.90D-01 5.37D-01 E= -1706.30576620380 Delta-E= 0.000000000298 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576620410 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.507D-02-0.245D-02 0.835D-02 0.743D-01 0.142D+00 Coeff-Com: 0.258D+00 0.522D+00 Coeff: 0.275D-02-0.507D-02-0.245D-02 0.835D-02 0.743D-01 0.142D+00 Coeff: 0.258D+00 0.522D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=6.44D-07 DE= 2.98D-10 OVMax= 1.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 2.21D+00 8.89D-01 5.30D-01 7.31D-01 CP: 5.84D-01 5.47D-01 7.32D-01 E= -1706.30576620542 Delta-E= -0.000000001623 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576620542 IErMin= 9 ErrMin= 9.04D-08 ErrMax= 9.04D-08 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.751D-03-0.876D-03 0.518D-03 0.883D-02 0.201D-01 Coeff-Com: 0.726D-01 0.320D+00 0.579D+00 Coeff: 0.410D-03-0.751D-03-0.876D-03 0.518D-03 0.883D-02 0.201D-01 Coeff: 0.726D-01 0.320D+00 0.579D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.49D-07 DE=-1.62D-09 OVMax= 1.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.90D-09 CP: 1.00D+00 2.21D+00 8.89D-01 5.29D-01 7.33D-01 CP: 5.82D-01 5.51D-01 8.30D-01 6.66D-01 E= -1706.30576620452 Delta-E= 0.000000000902 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30576620542 IErMin=10 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.234D-03-0.231D-03-0.884D-03-0.489D-02-0.721D-02 Coeff-Com: 0.102D-01 0.140D+00 0.396D+00 0.467D+00 Coeff: -0.124D-03 0.234D-03-0.231D-03-0.884D-03-0.489D-02-0.721D-02 Coeff: 0.102D-01 0.140D+00 0.396D+00 0.467D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.24D-07 DE= 9.02D-10 OVMax= 2.92D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 10 cycles Convg = 0.4535D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794889242D+02 PE=-1.014413558226D+04 EE= 4.434079659412D+03 Leave Link 502 at Thu Jul 17 23:11:54 2008, MaxMem= 1009254400 cpu: 1558.9 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 23:12:27 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 23:12:38 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 23:15:15 2008, MaxMem= 1009254400 cpu: 584.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187656D+00-5.07504935D-02 1.89836858D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019392 0.000042375 0.000003082 2 7 -0.000013416 -0.000015298 -0.000021239 3 6 0.000007380 0.000002047 0.000017222 4 6 -0.000009160 -0.000001711 0.000015746 5 6 0.000000075 0.000000586 -0.000008431 6 6 -0.000003117 0.000000485 -0.000009242 7 6 -0.000002004 -0.000000297 0.000009275 8 1 -0.000002350 -0.000001326 0.000000654 9 1 0.000000921 -0.000001565 -0.000000992 10 1 -0.000002431 -0.000000323 0.000001174 11 1 -0.000001154 -0.000000587 -0.000000694 12 1 -0.000002348 -0.000000635 -0.000001890 13 47 0.000020600 0.000003197 0.000015917 14 47 0.000001233 -0.000014773 -0.000006781 15 47 -0.000023034 0.000003694 -0.000012561 16 47 0.000019401 0.000002675 -0.000004460 17 47 -0.000007666 -0.000024543 0.000004784 18 47 0.000003027 0.000000668 -0.000003700 19 47 -0.000015300 0.000004491 -0.000005661 20 47 0.000003823 -0.000000456 -0.000003936 21 47 0.000006128 0.000001298 0.000011731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042375 RMS 0.000010753 Leave Link 716 at Thu Jul 17 23:15:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011537 RMS 0.000003153 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 56 Eigenvalues --- 0.00019 0.00047 0.00185 0.00235 0.00379 Eigenvalues --- 0.00766 0.00971 0.01226 0.01607 0.01847 Eigenvalues --- 0.02000 0.02000 0.02003 0.02015 0.02065 Eigenvalues --- 0.02137 0.02161 0.02290 0.02654 0.02775 Eigenvalues --- 0.03160 0.03218 0.03227 0.03446 0.04456 Eigenvalues --- 0.05758 0.05999 0.06346 0.06523 0.06846 Eigenvalues --- 0.07098 0.07705 0.08641 0.08887 0.09319 Eigenvalues --- 0.10418 0.12634 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16279 0.22000 0.22066 0.23498 Eigenvalues --- 0.24993 0.35039 0.35068 0.35201 0.35229 Eigenvalues --- 0.36282 0.40793 0.42143 0.44570 0.45668 Eigenvalues --- 0.53632 0.579671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34543045D-06. Quartic linear search produced a step of -0.94010. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.00844723 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 -0.00001 0.00009 0.00009 4.49688 R2 5.53253 -0.00001 0.00004 -0.00182 -0.00178 5.53075 R3 5.52926 0.00001 -0.00008 0.00311 0.00304 5.53229 R4 5.52559 0.00001 -0.00008 0.00243 0.00236 5.52794 R5 5.52982 -0.00001 0.00006 -0.00277 -0.00271 5.52710 R6 2.56987 0.00001 -0.00001 0.00009 0.00009 2.56996 R7 2.56983 0.00001 0.00000 0.00008 0.00008 2.56991 R8 2.65554 -0.00001 0.00000 -0.00006 -0.00005 2.65549 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05182 R10 2.65565 0.00000 0.00000 -0.00003 -0.00003 2.65563 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R12 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00002 0.00001 2.66039 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00002 -0.00001 2.05333 R17 5.67461 0.00000 0.00006 -0.00090 -0.00083 5.67378 R18 5.67568 0.00000 -0.00001 -0.00049 -0.00050 5.67519 R19 5.67502 0.00000 0.00002 -0.00105 -0.00103 5.67399 R20 5.67436 -0.00001 0.00009 -0.00098 -0.00089 5.67347 R21 5.26031 0.00000 0.00000 0.00079 0.00080 5.26111 R22 7.98869 -0.00001 0.00010 -0.00395 -0.00386 7.98484 R23 5.26144 0.00000 0.00001 -0.00064 -0.00061 5.26083 R24 8.01451 0.00001 -0.00010 0.00373 0.00362 8.01813 R25 5.25343 0.00000 0.00001 -0.00002 -0.00001 5.25342 R26 5.48777 0.00000 0.00005 -0.00192 -0.00188 5.48589 R27 5.40412 0.00000 -0.00001 0.00025 0.00023 5.40435 R28 5.30429 -0.00001 0.00001 -0.00001 0.00001 5.30430 R29 5.48408 0.00001 -0.00009 0.00344 0.00334 5.48741 R30 5.40531 0.00000 -0.00002 -0.00060 -0.00061 5.40470 R31 5.30518 -0.00001 0.00003 -0.00095 -0.00091 5.30426 R32 5.25209 -0.00001 0.00001 -0.00026 -0.00023 5.25186 R33 5.40604 0.00000 -0.00001 -0.00045 -0.00047 5.40557 R34 5.30581 0.00000 0.00002 -0.00044 -0.00042 5.30539 R35 5.30524 -0.00001 0.00001 -0.00008 -0.00006 5.30518 R36 5.40467 0.00000 -0.00001 0.00083 0.00081 5.40549 A1 2.37291 0.00000 0.00002 0.00322 0.00321 2.37612 A2 2.38162 0.00000 0.00006 -0.00701 -0.00695 2.37467 A3 2.39612 0.00000 -0.00002 -0.00325 -0.00329 2.39283 A4 2.38718 0.00001 -0.00007 0.00702 0.00695 2.39413 A5 1.51415 0.00000 0.00000 -0.00001 -0.00001 1.51414 A6 1.51423 0.00000 0.00000 0.00007 0.00007 1.51431 A7 2.10468 0.00000 0.00000 -0.00001 -0.00001 2.10467 A8 2.10474 0.00000 -0.00001 0.00011 0.00011 2.10484 A9 2.07377 -0.00001 0.00001 -0.00011 -0.00010 2.07367 A10 2.13454 0.00000 0.00000 0.00006 0.00005 2.13459 A11 2.03182 0.00000 0.00000 -0.00008 -0.00007 2.03175 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13447 0.00000 0.00000 0.00004 0.00003 2.13450 A14 2.03192 0.00000 0.00000 -0.00005 -0.00004 2.03188 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00002 0.00002 2.07404 A17 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11766 0.00000 0.00000 -0.00001 -0.00001 2.11764 A19 2.07405 0.00000 0.00000 0.00003 0.00003 2.07408 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09148 A21 2.11764 0.00000 0.00000 -0.00002 -0.00002 2.11762 A22 2.07552 0.00000 0.00000 -0.00004 -0.00004 2.07548 A23 2.10381 0.00000 0.00000 0.00002 0.00001 2.10382 A24 2.10386 0.00000 0.00000 0.00003 0.00003 2.10388 A25 1.46615 0.00000 -0.00002 0.00040 0.00038 1.46653 A26 1.99311 0.00000 -0.00001 -0.00004 -0.00005 1.99306 A27 1.70205 0.00000 -0.00002 0.00046 0.00044 1.70249 A28 1.46632 0.00000 -0.00001 0.00036 0.00034 1.46666 A29 1.70144 0.00000 -0.00003 0.00125 0.00122 1.70265 A30 1.99284 0.00000 -0.00001 0.00037 0.00036 1.99319 A31 1.99279 0.00000 -0.00002 0.00051 0.00049 1.99328 A32 1.69720 0.00000 0.00000 0.00000 0.00000 1.69720 A33 1.99316 0.00000 -0.00001 0.00006 0.00005 1.99321 A34 1.69787 0.00000 0.00001 -0.00074 -0.00073 1.69714 A35 1.54167 0.00000 -0.00001 0.00039 0.00037 1.54204 A36 3.00172 0.00000 -0.00002 0.00036 0.00033 3.00206 A37 1.54130 0.00000 0.00000 0.00004 0.00004 1.54134 A38 1.54196 0.00000 -0.00001 0.00005 0.00005 1.54201 A39 2.27911 0.00000 0.00000 0.00014 0.00014 2.27925 A40 1.54141 0.00000 0.00000 -0.00016 -0.00016 1.54125 A41 1.65082 0.00000 -0.00001 0.00020 0.00019 1.65101 A42 2.08949 0.00000 0.00000 0.00016 0.00016 2.08965 A43 1.88060 0.00000 0.00001 -0.00025 -0.00024 1.88036 A44 1.57046 0.00000 -0.00001 0.00051 0.00050 1.57095 A45 2.07755 0.00000 -0.00001 -0.00001 -0.00002 2.07752 A46 2.59404 0.00000 -0.00002 0.00078 0.00076 2.59480 A47 2.16502 0.00000 -0.00003 0.00073 0.00070 2.16572 A48 1.65124 0.00000 0.00003 -0.00083 -0.00080 1.65044 A49 2.08990 0.00000 0.00001 -0.00058 -0.00057 2.08933 A50 1.88122 0.00000 0.00003 -0.00128 -0.00125 1.87997 A51 1.57089 0.00000 0.00001 -0.00055 -0.00054 1.57035 A52 2.07678 0.00000 0.00002 0.00011 0.00013 2.07691 A53 2.59420 0.00000 0.00000 0.00004 0.00003 2.59423 A54 2.16385 0.00000 -0.00004 0.00201 0.00197 2.16582 A55 1.65207 0.00000 0.00002 -0.00059 -0.00056 1.65151 A56 2.09084 0.00000 0.00001 -0.00041 -0.00040 2.09044 A57 1.88647 0.00000 0.00000 0.00003 0.00003 1.88650 A58 1.57140 0.00000 0.00001 -0.00047 -0.00045 1.57095 A59 2.59181 0.00000 0.00002 -0.00077 -0.00075 2.59105 A60 2.07694 0.00000 0.00001 0.00023 0.00024 2.07719 A61 2.15553 0.00000 0.00001 -0.00014 -0.00013 2.15540 A62 1.65139 0.00000 -0.00002 0.00040 0.00038 1.65177 A63 1.88552 0.00000 -0.00003 0.00128 0.00125 1.88677 A64 2.09017 0.00000 -0.00001 0.00028 0.00028 2.09045 A65 1.57043 0.00000 -0.00002 0.00051 0.00050 1.57093 A66 2.59108 0.00000 -0.00001 0.00002 0.00001 2.59109 A67 2.07753 0.00000 -0.00002 -0.00015 -0.00016 2.07737 A68 2.15696 0.00000 0.00002 -0.00160 -0.00158 2.15539 D1 -2.38663 0.00000 0.00075 0.00378 0.00449 -2.38214 D2 0.75382 0.00000 0.00078 0.00451 0.00526 0.75908 D3 2.38397 0.00000 0.00066 0.00764 0.00834 2.39231 D4 -0.75876 0.00000 0.00069 0.00837 0.00910 -0.74966 D5 0.76009 0.00001 0.00061 0.01898 0.01955 0.77965 D6 -2.38264 0.00000 0.00065 0.01971 0.02032 -2.36232 D7 -0.78227 0.00000 0.00069 0.01497 0.01570 -0.76657 D8 2.35818 0.00000 0.00073 0.01570 0.01647 2.37465 D9 -3.13849 0.00001 -0.00008 0.01018 0.01014 -3.12835 D10 2.20418 0.00001 -0.00007 0.01018 0.01014 2.21432 D11 -1.47371 0.00001 -0.00012 0.01146 0.01137 -1.46234 D12 -0.00038 0.00000 0.00001 -0.00015 -0.00014 -0.00052 D13 -0.94090 0.00000 0.00002 -0.00016 -0.00014 -0.94104 D14 1.66439 0.00000 -0.00003 0.00112 0.00109 1.66548 D15 3.12491 0.00000 0.00003 0.00523 0.00522 3.13014 D16 -2.21815 0.00000 0.00004 0.00520 0.00521 -2.21294 D17 1.46034 0.00000 0.00005 0.00431 0.00432 1.46466 D18 0.00023 0.00000 0.00001 0.00008 0.00009 0.00031 D19 0.94035 0.00000 0.00002 0.00005 0.00008 0.94042 D20 -1.66435 0.00000 0.00002 -0.00085 -0.00082 -1.66517 D21 3.13840 -0.00001 0.00008 -0.01041 -0.01030 3.12810 D22 2.19803 0.00000 0.00007 -0.01054 -0.01044 2.18759 D23 -1.48660 -0.00001 0.00011 -0.01141 -0.01127 -1.49787 D24 0.00038 0.00000 -0.00001 0.00015 0.00014 0.00052 D25 -0.93999 0.00000 -0.00002 0.00003 0.00000 -0.93999 D26 1.65856 0.00000 0.00001 -0.00084 -0.00083 1.65773 D27 -3.12481 0.00000 -0.00003 -0.00501 -0.00508 -3.12989 D28 1.50027 0.00000 -0.00003 -0.00440 -0.00446 1.49581 D29 -2.18417 0.00000 -0.00005 -0.00497 -0.00505 -2.18921 D30 -0.00023 0.00000 -0.00001 -0.00008 -0.00009 -0.00031 D31 -1.65833 0.00000 0.00000 0.00054 0.00054 -1.65780 D32 0.94042 0.00000 -0.00002 -0.00003 -0.00005 0.94037 D33 3.14048 0.00000 0.00004 0.00069 0.00073 3.14122 D34 -0.00105 0.00000 0.00004 0.00061 0.00065 -0.00040 D35 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D36 -3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14156 D37 -3.14048 0.00000 -0.00004 -0.00070 -0.00074 -3.14121 D38 0.00106 0.00000 -0.00004 -0.00064 -0.00068 0.00038 D39 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D40 3.14154 0.00000 -0.00001 0.00008 0.00008 -3.14157 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D43 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14157 D44 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00003 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D50 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D51 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D54 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D55 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D56 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D57 0.00037 0.00000 -0.00001 0.00015 0.00014 0.00051 D58 0.91116 0.00000 -0.00003 0.00037 0.00034 0.91150 D59 -0.68675 0.00000 0.00000 -0.00026 -0.00026 -0.68702 D60 -0.00022 0.00000 -0.00001 -0.00008 -0.00008 -0.00031 D61 0.68704 0.00000 -0.00001 0.00013 0.00012 0.68717 D62 -0.91088 0.00000 0.00001 -0.00055 -0.00053 -0.91141 D63 -0.00037 0.00000 0.00001 -0.00015 -0.00014 -0.00051 D64 0.91002 0.00000 0.00000 0.00012 0.00012 0.91013 D65 -0.68537 0.00000 0.00000 0.00022 0.00023 -0.68514 D66 0.00022 0.00000 0.00001 0.00008 0.00008 0.00031 D67 -0.91037 0.00000 0.00001 0.00004 0.00006 -0.91032 D68 0.68524 0.00000 0.00002 -0.00024 -0.00022 0.68502 D69 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D70 -0.95231 0.00000 -0.00001 0.00081 0.00080 -0.95151 D71 0.95116 0.00000 -0.00001 0.00069 0.00068 0.95184 D72 -0.00122 0.00000 -0.00002 0.00159 0.00158 0.00036 D73 -0.00007 0.00000 0.00000 0.00010 0.00009 0.00003 D74 0.32817 0.00000 -0.00004 0.00228 0.00224 0.33042 D75 -0.31293 0.00000 -0.00006 0.00247 0.00241 -0.31053 D76 0.01531 0.00001 -0.00010 0.00466 0.00456 0.01986 D77 -0.00007 0.00000 0.00000 0.00010 0.00009 0.00003 D78 -0.32879 0.00000 0.00002 -0.00152 -0.00150 -0.33029 D79 0.31272 0.00000 0.00006 -0.00245 -0.00239 0.31033 D80 -0.01600 0.00000 0.00008 -0.00406 -0.00398 -0.01999 D81 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D82 -0.95081 0.00000 0.00002 -0.00071 -0.00070 -0.95150 D83 0.95245 0.00000 0.00002 -0.00104 -0.00103 0.95142 D84 0.00157 0.00000 0.00003 -0.00166 -0.00163 -0.00006 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.046014 0.001800 NO RMS Displacement 0.008451 0.001200 NO Predicted change in Energy=-5.093066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 23:15:37 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.021263 0.015403 -0.257352 2 7 0 0.006864 -0.004045 2.122169 3 6 0 1.173267 0.005661 2.821387 4 6 0 -1.167779 -0.024626 2.807167 5 6 0 1.206799 -0.004819 4.226170 6 6 0 -1.217953 -0.036187 4.211522 7 6 0 -0.009832 -0.026113 4.934221 8 1 0 2.087357 0.022053 2.235652 9 1 0 -2.074878 -0.031780 2.210509 10 1 0 2.160975 0.003550 4.743652 11 1 0 -2.178198 -0.052598 4.717452 12 1 0 -0.016254 -0.034629 6.020742 13 47 0 -0.006319 0.046905 -4.614756 14 47 0 -1.454847 1.409440 -2.365340 15 47 0 -1.435013 -1.370407 -2.385596 16 47 0 1.468665 -1.348283 -2.402707 17 47 0 1.448033 1.430732 -2.382377 18 47 0 0.014765 -2.731654 -4.441077 19 47 0 3.847858 0.062664 -2.882987 20 47 0 -0.026177 2.822474 -4.400296 21 47 0 -3.844908 0.005523 -2.807363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379644 0.000000 3 C 3.287224 1.359962 0.000000 4 C 3.287355 1.359939 2.341285 0.000000 5 C 4.637659 2.422120 1.405222 2.766330 0.000000 6 C 4.637796 2.422108 2.766253 1.405298 2.424999 7 C 5.191832 2.812188 2.421734 2.421818 1.407827 8 H 3.237878 2.083749 1.085778 3.305256 2.176756 9 H 3.238267 2.083800 3.305302 1.085763 3.851366 10 H 5.439536 3.392997 2.161174 3.851152 1.085500 11 H 5.439755 3.392986 3.851074 2.161231 3.420796 12 H 6.278405 3.898761 3.413569 3.413674 2.171919 13 Ag 4.357605 6.737130 7.529233 7.512593 8.923918 14 Ag 2.926748 4.926690 5.981615 5.375293 7.247930 15 Ag 2.927564 4.926043 5.984092 5.370971 7.249790 16 Ag 2.925262 4.941491 5.404774 5.987127 6.768713 17 Ag 2.924818 4.942316 5.402360 5.990985 6.766971 18 Ag 5.004989 7.107468 7.847191 7.827097 9.163937 19 Ag 4.641015 6.309459 6.300522 7.585650 7.584186 20 Ag 5.004586 7.108645 7.843839 7.833055 9.161317 21 Ag 4.631408 6.255919 7.540883 6.220199 8.659702 6 7 8 9 10 6 C 0.000000 7 C 1.407818 0.000000 8 H 3.851301 3.418010 0.000000 9 H 2.176785 3.418048 4.162659 0.000000 10 H 3.420804 2.179358 2.509148 4.935637 0.000000 11 H 1.085498 2.179335 4.935571 2.509158 4.339616 12 H 2.171948 1.086573 4.330738 4.330798 2.524429 13 Ag 8.909441 9.549257 7.163253 7.132277 9.606188 14 Ag 6.738031 7.578421 5.970023 4.837349 8.098670 15 Ag 6.734183 7.577466 5.975112 4.829651 8.102164 16 Ag 7.258617 7.600302 4.875959 5.964196 7.305969 17 Ag 7.262151 7.601340 4.870247 5.970297 7.302426 18 Ag 9.146179 9.757908 7.513804 7.476598 9.820733 19 Ag 8.718043 8.717706 5.413085 7.812261 7.811190 20 Ag 9.151812 9.759503 7.506343 7.486433 9.815383 21 Ag 7.494490 8.639498 7.786144 5.321037 9.648236 11 12 13 14 15 11 H 0.000000 12 H 2.524458 0.000000 13 Ag 9.582123 10.635815 0.000000 14 Ag 7.268200 8.630252 3.002434 0.000000 15 Ag 7.262385 8.629235 3.003181 2.779992 0.000000 16 Ag 8.104016 8.653620 3.002547 4.019124 2.903813 17 Ag 8.109094 8.654699 3.002271 2.903007 4.019744 18 Ag 9.791072 10.803914 2.784062 4.859744 2.860044 19 Ag 9.700171 9.706555 4.225394 5.495493 5.496346 20 Ag 9.799518 10.805607 2.783912 2.859861 4.860460 21 Ag 7.707409 9.622663 4.243012 2.806913 2.806896 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779166 0.000000 18 Ag 2.860506 4.859831 0.000000 19 Ag 2.807490 2.807380 4.992841 0.000000 20 Ag 4.860054 2.860460 5.554428 4.992687 0.000000 21 Ag 5.498236 5.497914 5.005820 7.693350 5.005532 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.107685 -0.067614 -0.001415 2 7 0 4.486972 -0.108817 -0.000560 3 6 0 5.158646 -1.291320 -0.006595 4 6 0 5.199373 1.049579 0.005534 5 6 0 6.562301 -1.357672 -0.006764 6 6 0 6.604564 1.066925 0.005797 7 6 0 7.298733 -0.157837 -0.000463 8 1 0 4.551600 -2.191536 -0.011305 9 1 0 4.624149 1.970435 0.010244 10 1 0 7.057262 -2.323747 -0.011706 11 1 0 7.132909 2.015152 0.010786 12 1 0 8.385141 -0.176806 -0.000435 13 47 0 -2.247997 0.061801 0.000709 14 47 0 0.023754 1.446811 -1.390515 15 47 0 0.025130 1.448637 1.389476 16 47 0 -0.060000 -1.453928 1.390142 17 47 0 -0.061278 -1.454950 -1.389023 18 47 0 -2.052784 0.057824 2.777916 19 47 0 -0.606940 -3.831897 0.001574 20 47 0 -2.055194 0.055483 -2.776512 21 47 0 -0.351131 3.857199 -0.001899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762857 0.0696376 0.0565809 Leave Link 202 at Thu Jul 17 23:15:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2892116561 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 Thu Jul 17 23:15:59 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 23:16:25 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 23:16:35 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5402280579 Leave Link 401 at Thu Jul 17 23:17:03 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74047266214 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74047266214 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41960589619 Delta-E= -3.679133234046 Rises=F Damp=F DIIS: error= 1.36D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41960589619 IErMin= 2 ErrMin= 1.36D-01 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30394007911 Delta-E= 1.115665817078 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41960589619 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.50D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.25D-01 E= -1706.15946866130 Delta-E= -2.855528582187 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15946866130 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.473D-01 0.407D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.90D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.85D-01 E= -1706.01238412112 Delta-E= 0.147084540179 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15946866130 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28827483377 Delta-E= -0.275890712649 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28827483377 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.902D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361384812 Delta-E= -0.015339014355 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361384812 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: -0.309D-03-0.585D-03-0.922D-02 0.110D+00 0.476D-01 0.341D+00 Coeff-Com: 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.693D-01 Coeff-En: 0.931D+00 Coeff: -0.295D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556467542 Delta-E= -0.001950827294 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556467542 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.261D-04 0.191D-03-0.375D-02 0.129D-01-0.213D-02 0.126D+00 Coeff-Com: 0.330D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.565D-01 0.944D+00 Coeff: -0.258D-04 0.189D-03-0.370D-02 0.128D-01-0.210D-02 0.125D+00 Coeff: 0.326D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575880219 Delta-E= -0.000194126769 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575880219 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.885D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576427741 Delta-E= -0.000005475224 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576427741 IErMin=10 ErrMin= 8.11D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.166D-05-0.881D-04-0.954D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.166D-05-0.881D-04-0.954D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=2.27D-04 DE=-5.48D-06 OVMax= 4.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576516717 Delta-E= -0.000000889756 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576516717 IErMin=11 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.422D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.88D-05 DE=-8.90D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.89D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576524232 Delta-E= -0.000000075157 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576524232 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.134D-05 0.254D-04-0.181D-03-0.660D-04-0.449D-03 Coeff-Com: 0.809D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.631D-06-0.134D-05 0.254D-04-0.181D-03-0.660D-04-0.449D-03 Coeff: 0.809D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=2.45D-05 DE=-7.52D-08 OVMax= 8.00D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576525087 Delta-E= -0.000000008547 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576525087 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-06-0.253D-06 0.560D-05-0.432D-04 0.566D-05-0.197D-03 Coeff-Com: -0.617D-03-0.117D-02-0.376D-02-0.416D-02 0.253D-01 0.260D+00 Coeff-Com: 0.725D+00 Coeff: -0.171D-06-0.253D-06 0.560D-05-0.432D-04 0.566D-05-0.197D-03 Coeff: -0.617D-03-0.117D-02-0.376D-02-0.416D-02 0.253D-01 0.260D+00 Coeff: 0.725D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=8.41D-06 DE=-8.55D-09 OVMax= 5.16D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576525053 Delta-E= 0.000000000343 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576525087 IErMin=14 ErrMin= 5.20D-07 ErrMax= 5.20D-07 EMaxC= 1.00D-01 BMatC= 5.63D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-07 0.833D-07-0.441D-06 0.467D-05 0.998D-05-0.361D-04 Coeff-Com: -0.293D-03-0.720D-03-0.402D-02-0.858D-02-0.135D-01 0.197D-01 Coeff-Com: 0.359D+00 0.649D+00 Coeff: -0.611D-07 0.833D-07-0.441D-06 0.467D-05 0.998D-05-0.361D-04 Coeff: -0.293D-03-0.720D-03-0.402D-02-0.858D-02-0.135D-01 0.197D-01 Coeff: 0.359D+00 0.649D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=3.37D-06 DE= 3.43D-10 OVMax= 2.15D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.21D-01 E= -1706.30576524686 Delta-E= 0.000000003666 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576525087 IErMin=15 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-07 0.103D-06-0.915D-06 0.804D-05 0.560D-05-0.271D-06 Coeff-Com: -0.106D-03-0.292D-03-0.200D-02-0.475D-02-0.112D-01-0.231D-01 Coeff-Com: 0.142D+00 0.397D+00 0.502D+00 Coeff: -0.457D-07 0.103D-06-0.915D-06 0.804D-05 0.560D-05-0.271D-06 Coeff: -0.106D-03-0.292D-03-0.200D-02-0.475D-02-0.112D-01-0.231D-01 Coeff: 0.142D+00 0.397D+00 0.502D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=1.56D-06 DE= 3.67D-09 OVMax= 7.52D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.23D-01 1.17D+00 1.03D+00 7.91D-01 E= -1706.30576524784 Delta-E= -0.000000000979 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576525087 IErMin=16 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-07 0.194D-07-0.421D-06 0.376D-05 0.541D-06 0.959D-05 Coeff-Com: 0.276D-04 0.515D-04 0.902D-04-0.124D-03-0.309D-02-0.240D-01 Coeff-Com: -0.147D-01 0.603D-01 0.288D+00 0.694D+00 Coeff: -0.197D-07 0.194D-07-0.421D-06 0.376D-05 0.541D-06 0.959D-05 Coeff: 0.276D-04 0.515D-04 0.902D-04-0.124D-03-0.309D-02-0.240D-01 Coeff: -0.147D-01 0.603D-01 0.288D+00 0.694D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=8.21D-07 DE=-9.79D-10 OVMax= 5.33D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.07D+00 9.90D-01 CP: 8.63D-01 E= -1706.30576524788 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576525087 IErMin=17 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-08-0.177D-07-0.923D-07 0.115D-05-0.686D-06 0.609D-05 Coeff-Com: 0.386D-04 0.910D-04 0.481D-03 0.891D-03 0.103D-04-0.123D-01 Coeff-Com: -0.360D-01-0.306D-01 0.100D+00 0.463D+00 0.514D+00 Coeff: 0.155D-08-0.177D-07-0.923D-07 0.115D-05-0.686D-06 0.609D-05 Coeff: 0.386D-04 0.910D-04 0.481D-03 0.891D-03 0.103D-04-0.123D-01 Coeff: -0.360D-01-0.306D-01 0.100D+00 0.463D+00 0.514D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=2.41D-07 DE=-4.09D-11 OVMax= 1.66D-06 SCF Done: E(RB+HF-LYP) = -1706.30576525 A.U. after 17 cycles Convg = 0.9546D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864793919105D+02 PE=-1.014417244738D+04 EE= 4.434098078562D+03 Leave Link 502 at Thu Jul 17 23:29:19 2008, MaxMem= 1009254400 cpu: 2889.1 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 23:29:53 2008, MaxMem= 1009254400 cpu: 92.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 23:30:04 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 23:32:43 2008, MaxMem= 1009254400 cpu: 591.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.02155898D+00-6.41527139D-02 1.43535427D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000024512 -0.000017345 -0.000006692 2 7 -0.000016692 0.000006249 0.000035279 3 6 -0.000018053 -0.000003462 -0.000024884 4 6 0.000015909 0.000000981 -0.000027569 5 6 -0.000004057 -0.000000941 0.000013103 6 6 0.000000608 -0.000000926 0.000012251 7 6 -0.000002852 0.000000602 -0.000013338 8 1 0.000001139 0.000001601 0.000001049 9 1 -0.000002711 0.000001588 -0.000001364 10 1 -0.000001487 0.000000115 0.000001423 11 1 -0.000002948 0.000000022 -0.000001046 12 1 -0.000002882 -0.000000245 0.000002650 13 47 0.000026638 -0.000014506 -0.000006329 14 47 -0.000008334 0.000012181 0.000008605 15 47 0.000024359 0.000003483 -0.000003225 16 47 -0.000028144 0.000006354 0.000009295 17 47 -0.000003793 0.000000598 0.000017568 18 47 0.000006024 0.000009326 0.000001666 19 47 0.000002318 -0.000003774 -0.000014604 20 47 0.000005428 0.000003007 -0.000012160 21 47 -0.000014982 -0.000004907 0.000008324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035279 RMS 0.000011970 Leave Link 716 at Thu Jul 17 23:32:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022291 RMS 0.000003998 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 56 Trust test=-1.92D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88750. Iteration 1 RMS(Cart)= 0.00720243 RMS(Int)= 0.00002261 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49688 0.00000 -0.00008 0.00000 -0.00008 4.49679 R2 5.53075 0.00000 0.00162 0.00000 0.00161 5.53237 R3 5.53229 -0.00001 -0.00277 0.00000 -0.00277 5.52953 R4 5.52794 -0.00001 -0.00216 0.00000 -0.00216 5.52578 R5 5.52710 0.00000 0.00246 0.00000 0.00246 5.52957 R6 2.56996 -0.00002 -0.00008 0.00000 -0.00008 2.56987 R7 2.56991 -0.00002 -0.00008 0.00000 -0.00008 2.56984 R8 2.65549 0.00001 0.00005 0.00000 0.00005 2.65554 R9 2.05182 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65563 0.00001 0.00002 0.00000 0.00002 2.65565 R11 2.05179 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66041 0.00000 -0.00002 0.00000 -0.00002 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66039 -0.00001 -0.00001 0.00000 -0.00001 2.66038 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R17 5.67378 0.00001 0.00080 0.00000 0.00080 5.67458 R18 5.67519 0.00000 0.00043 0.00000 0.00043 5.67562 R19 5.67399 -0.00001 0.00093 0.00000 0.00093 5.67492 R20 5.67347 0.00000 0.00087 0.00000 0.00087 5.67434 R21 5.26111 -0.00001 -0.00072 0.00000 -0.00072 5.26040 R22 7.98484 -0.00001 0.00352 0.00000 0.00352 7.98836 R23 5.26083 0.00000 0.00055 0.00000 0.00055 5.26138 R24 8.01813 0.00001 -0.00330 0.00000 -0.00330 8.01483 R25 5.25342 0.00000 0.00001 0.00000 0.00001 5.25343 R26 5.48589 0.00000 0.00171 0.00000 0.00172 5.48761 R27 5.40435 0.00001 -0.00022 0.00000 -0.00022 5.40414 R28 5.30430 0.00001 0.00001 0.00000 0.00000 5.30430 R29 5.48741 -0.00001 -0.00304 0.00000 -0.00304 5.48437 R30 5.40470 0.00000 0.00053 0.00000 0.00053 5.40523 R31 5.30426 0.00000 0.00084 0.00000 0.00084 5.30510 R32 5.25186 0.00000 0.00022 0.00000 0.00022 5.25208 R33 5.40557 -0.00001 0.00040 0.00000 0.00040 5.40598 R34 5.30539 0.00000 0.00039 0.00000 0.00039 5.30578 R35 5.30518 0.00001 0.00006 0.00000 0.00006 5.30524 R36 5.40549 0.00000 -0.00073 0.00000 -0.00073 5.40476 A1 2.37612 0.00000 -0.00283 0.00000 -0.00283 2.37329 A2 2.37467 0.00000 0.00623 0.00000 0.00623 2.38090 A3 2.39283 0.00000 0.00290 0.00000 0.00291 2.39574 A4 2.39413 0.00000 -0.00623 0.00000 -0.00623 2.38790 A5 1.51414 0.00000 0.00001 0.00000 0.00001 1.51415 A6 1.51431 0.00000 -0.00006 0.00000 -0.00006 1.51425 A7 2.10467 0.00000 0.00001 0.00000 0.00001 2.10468 A8 2.10484 -0.00001 -0.00010 0.00000 -0.00010 2.10474 A9 2.07367 0.00001 0.00010 0.00000 0.00010 2.07377 A10 2.13459 0.00000 -0.00005 0.00000 -0.00005 2.13454 A11 2.03175 0.00000 0.00007 0.00000 0.00007 2.03181 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13450 0.00000 -0.00003 0.00000 -0.00003 2.13447 A14 2.03188 0.00000 0.00004 0.00000 0.00004 2.03192 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07404 0.00000 -0.00002 0.00000 -0.00002 2.07402 A17 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A18 2.11764 0.00000 0.00001 0.00000 0.00001 2.11765 A19 2.07408 0.00000 -0.00003 0.00000 -0.00003 2.07405 A20 2.09148 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11762 0.00000 0.00002 0.00000 0.00002 2.11764 A22 2.07548 0.00000 0.00004 0.00000 0.00004 2.07552 A23 2.10382 0.00000 -0.00001 0.00000 -0.00001 2.10381 A24 2.10388 0.00000 -0.00002 0.00000 -0.00002 2.10386 A25 1.46653 0.00000 -0.00035 0.00000 -0.00035 1.46617 A26 1.99306 0.00000 0.00004 0.00000 0.00004 1.99310 A27 1.70249 0.00000 -0.00041 0.00000 -0.00041 1.70208 A28 1.46666 0.00000 -0.00032 0.00000 -0.00032 1.46635 A29 1.70265 0.00000 -0.00111 0.00000 -0.00111 1.70155 A30 1.99319 0.00000 -0.00033 0.00000 -0.00033 1.99286 A31 1.99328 0.00000 -0.00045 0.00000 -0.00045 1.99282 A32 1.69720 0.00000 0.00000 0.00000 0.00000 1.69720 A33 1.99321 0.00000 -0.00005 0.00000 -0.00005 1.99315 A34 1.69714 0.00000 0.00066 0.00000 0.00066 1.69780 A35 1.54204 0.00000 -0.00034 0.00000 -0.00034 1.54170 A36 3.00206 0.00000 -0.00032 0.00000 -0.00032 3.00174 A37 1.54134 0.00000 -0.00003 0.00000 -0.00003 1.54130 A38 1.54201 0.00000 -0.00005 0.00000 -0.00005 1.54196 A39 2.27925 0.00000 -0.00012 0.00000 -0.00012 2.27912 A40 1.54125 0.00000 0.00014 0.00000 0.00014 1.54139 A41 1.65101 0.00000 -0.00018 0.00000 -0.00018 1.65084 A42 2.08965 0.00000 -0.00015 0.00000 -0.00015 2.08950 A43 1.88036 0.00000 0.00022 0.00000 0.00022 1.88058 A44 1.57095 0.00000 -0.00045 0.00000 -0.00045 1.57050 A45 2.07752 0.00000 0.00001 0.00000 0.00001 2.07753 A46 2.59480 0.00000 -0.00069 0.00000 -0.00069 2.59411 A47 2.16572 0.00000 -0.00065 0.00000 -0.00065 2.16507 A48 1.65044 0.00000 0.00073 0.00000 0.00073 1.65118 A49 2.08933 0.00000 0.00052 0.00000 0.00052 2.08985 A50 1.87997 0.00000 0.00114 0.00000 0.00114 1.88111 A51 1.57035 0.00000 0.00049 0.00000 0.00049 1.57084 A52 2.07691 0.00000 -0.00010 0.00000 -0.00010 2.07681 A53 2.59423 0.00000 -0.00003 0.00000 -0.00003 2.59420 A54 2.16582 0.00000 -0.00178 0.00000 -0.00178 2.16404 A55 1.65151 0.00000 0.00052 0.00000 0.00052 1.65203 A56 2.09044 0.00000 0.00037 0.00000 0.00036 2.09080 A57 1.88650 0.00000 -0.00003 0.00000 -0.00003 1.88648 A58 1.57095 0.00000 0.00042 0.00000 0.00042 1.57136 A59 2.59105 0.00000 0.00068 0.00000 0.00068 2.59174 A60 2.07719 0.00000 -0.00020 0.00000 -0.00020 2.07699 A61 2.15540 0.00000 0.00012 0.00000 0.00012 2.15552 A62 1.65177 0.00000 -0.00035 0.00000 -0.00035 1.65142 A63 1.88677 0.00000 -0.00113 0.00000 -0.00113 1.88564 A64 2.09045 0.00000 -0.00026 0.00000 -0.00026 2.09019 A65 1.57093 0.00000 -0.00045 0.00000 -0.00045 1.57047 A66 2.59109 0.00000 -0.00001 0.00000 -0.00001 2.59108 A67 2.07737 0.00000 0.00013 0.00000 0.00013 2.07750 A68 2.15539 0.00000 0.00142 0.00000 0.00142 2.15681 D1 -2.38214 0.00000 -0.00328 0.00000 -0.00328 -2.38541 D2 0.75908 0.00000 -0.00393 0.00000 -0.00393 0.75516 D3 2.39231 0.00000 -0.00678 0.00000 -0.00678 2.38553 D4 -0.74966 0.00000 -0.00742 0.00000 -0.00743 -0.75709 D5 0.77965 0.00000 -0.01678 0.00000 -0.01677 0.76287 D6 -2.36232 0.00000 -0.01742 0.00000 -0.01742 -2.37974 D7 -0.76657 -0.00001 -0.01328 0.00000 -0.01328 -0.77985 D8 2.37465 0.00000 -0.01393 0.00000 -0.01393 2.36072 D9 -3.12835 0.00000 -0.00907 0.00000 -0.00908 -3.13742 D10 2.21432 0.00001 -0.00906 0.00000 -0.00907 2.20525 D11 -1.46234 0.00000 -0.01021 0.00000 -0.01021 -1.47255 D12 -0.00052 0.00000 0.00014 0.00000 0.00014 -0.00038 D13 -0.94104 0.00000 0.00015 0.00000 0.00015 -0.94090 D14 1.66548 0.00000 -0.00100 0.00000 -0.00100 1.66449 D15 3.13014 0.00000 -0.00461 0.00000 -0.00461 3.12553 D16 -2.21294 0.00000 -0.00459 0.00000 -0.00458 -2.21752 D17 1.46466 -0.00001 -0.00379 0.00000 -0.00379 1.46087 D18 0.00031 0.00000 -0.00007 0.00000 -0.00007 0.00024 D19 0.94042 0.00000 -0.00005 0.00000 -0.00005 0.94038 D20 -1.66517 0.00000 0.00075 0.00000 0.00075 -1.66442 D21 3.12810 0.00000 0.00922 0.00000 0.00921 3.13731 D22 2.18759 0.00000 0.00933 0.00000 0.00933 2.19692 D23 -1.49787 0.00000 0.01010 0.00000 0.01010 -1.48777 D24 0.00052 0.00000 -0.00014 0.00000 -0.00014 0.00038 D25 -0.93999 0.00000 -0.00002 0.00000 -0.00002 -0.94001 D26 1.65773 0.00000 0.00075 0.00000 0.00075 1.65848 D27 -3.12989 0.00000 0.00448 0.00000 0.00448 -3.12541 D28 1.49581 0.00001 0.00393 0.00000 0.00393 1.49974 D29 -2.18921 0.00000 0.00443 0.00000 0.00444 -2.18477 D30 -0.00031 0.00000 0.00007 0.00000 0.00007 -0.00024 D31 -1.65780 0.00000 -0.00048 0.00000 -0.00048 -1.65828 D32 0.94037 0.00000 0.00003 0.00000 0.00003 0.94039 D33 3.14122 0.00000 -0.00061 0.00000 -0.00061 3.14060 D34 -0.00040 0.00000 -0.00054 0.00000 -0.00054 -0.00094 D35 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D36 3.14156 0.00000 0.00010 0.00000 0.00010 -3.14153 D37 -3.14121 0.00000 0.00062 0.00000 0.00062 -3.14060 D38 0.00038 0.00000 0.00057 0.00000 0.00057 0.00095 D39 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D40 -3.14157 0.00000 -0.00007 0.00000 -0.00007 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 -3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14153 D44 0.00003 0.00000 -0.00008 0.00000 -0.00008 -0.00004 D45 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D46 -3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14156 D47 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14157 D51 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D54 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D55 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14155 D56 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 D57 0.00051 0.00000 -0.00013 0.00000 -0.00013 0.00037 D58 0.91150 0.00000 -0.00033 0.00000 -0.00033 0.91117 D59 -0.68702 0.00000 0.00023 0.00000 0.00023 -0.68679 D60 -0.00031 0.00000 0.00007 0.00000 0.00007 -0.00024 D61 0.68717 0.00000 -0.00012 0.00000 -0.00012 0.68705 D62 -0.91141 0.00000 0.00048 0.00000 0.00048 -0.91093 D63 -0.00051 0.00000 0.00013 0.00000 0.00013 -0.00037 D64 0.91013 0.00000 -0.00010 0.00000 -0.00010 0.91003 D65 -0.68514 0.00000 -0.00020 0.00000 -0.00020 -0.68534 D66 0.00031 0.00000 -0.00007 0.00000 -0.00007 0.00024 D67 -0.91032 0.00000 -0.00004 0.00000 -0.00004 -0.91036 D68 0.68502 0.00000 0.00021 0.00000 0.00021 0.68523 D69 -0.00003 0.00000 0.00008 0.00000 0.00008 0.00006 D70 -0.95151 0.00000 -0.00072 0.00000 -0.00072 -0.95223 D71 0.95184 0.00000 -0.00061 0.00000 -0.00061 0.95123 D72 0.00036 0.00000 -0.00142 0.00000 -0.00142 -0.00106 D73 0.00003 0.00000 -0.00009 0.00000 -0.00009 -0.00006 D74 0.33042 0.00000 -0.00203 0.00000 -0.00203 0.32839 D75 -0.31053 0.00000 -0.00220 0.00000 -0.00220 -0.31272 D76 0.01986 0.00001 -0.00414 0.00000 -0.00414 0.01573 D77 0.00003 0.00000 -0.00009 0.00000 -0.00009 -0.00006 D78 -0.33029 -0.00001 0.00135 0.00000 0.00135 -0.32894 D79 0.31033 0.00000 0.00218 0.00000 0.00218 0.31250 D80 -0.01999 -0.00001 0.00361 0.00000 0.00361 -0.01637 D81 -0.00003 0.00000 0.00008 0.00000 0.00008 0.00006 D82 -0.95150 0.00000 0.00063 0.00000 0.00063 -0.95087 D83 0.95142 0.00000 0.00093 0.00000 0.00093 0.95234 D84 -0.00006 0.00000 0.00148 0.00000 0.00148 0.00142 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.038880 0.001800 NO RMS Displacement 0.007201 0.001200 NO Predicted change in Energy=-1.412467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 23:33:05 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017463 0.004294 -0.257323 2 7 0 0.005695 -0.008413 2.122215 3 6 0 1.172908 -0.005056 2.820053 4 6 0 -1.168306 -0.017964 2.808476 5 6 0 1.207918 -0.011127 4.224853 6 6 0 -1.217028 -0.024491 4.212927 7 6 0 -0.008060 -0.021016 4.934257 8 1 0 2.086457 0.002675 2.233292 9 1 0 -2.076095 -0.020287 2.212821 10 1 0 2.162699 -0.008129 4.741279 11 1 0 -2.176809 -0.032024 4.719949 12 1 0 -0.013351 -0.025868 6.020813 13 47 0 -0.005267 0.051765 -4.615191 14 47 0 -1.460510 1.402500 -2.362430 15 47 0 -1.431316 -1.377193 -2.391472 16 47 0 1.470695 -1.346709 -2.405200 17 47 0 1.443220 1.432287 -2.376341 18 47 0 0.023928 -2.726922 -4.451073 19 47 0 3.847570 0.071749 -2.875951 20 47 0 -0.033108 2.826732 -4.390294 21 47 0 -3.845014 -0.007540 -2.814870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379601 0.000000 3 C 3.287155 1.359918 0.000000 4 C 3.287198 1.359899 2.341278 0.000000 5 C 4.637599 2.422073 1.405249 2.766335 0.000000 6 C 4.637665 2.422063 2.766273 1.405311 2.425012 7 C 5.191704 2.812104 2.421734 2.421802 1.407819 8 H 3.237886 2.083754 1.085780 3.305260 2.176772 9 H 3.238086 2.083795 3.305297 1.085768 3.851377 10 H 5.439506 3.392958 2.161205 3.851158 1.085501 11 H 5.439613 3.392950 3.851096 2.161251 3.420809 12 H 6.278285 3.898684 3.413577 3.413663 2.171909 13 Ag 4.358185 6.737683 7.528225 7.514542 8.923124 14 Ag 2.927602 4.924679 5.981156 5.370416 7.246457 15 Ag 2.926099 4.930712 5.985376 5.381090 7.253099 16 Ag 2.924118 4.943151 5.402960 5.992687 6.768340 17 Ag 2.926121 4.937519 5.398290 5.983780 6.761255 18 Ag 5.004710 7.113279 7.848438 7.839702 9.167828 19 Ag 4.640203 6.304608 6.293185 7.581541 7.576018 20 Ag 5.005014 7.102980 7.839809 7.823251 9.155018 21 Ag 4.632485 6.261211 7.545323 6.227912 8.665439 6 7 8 9 10 6 C 0.000000 7 C 1.407811 0.000000 8 H 3.851324 3.418007 0.000000 9 H 2.176796 3.418038 4.162666 0.000000 10 H 3.420815 2.179358 2.509169 4.935649 0.000000 11 H 1.085499 2.179340 4.935595 2.509178 4.339626 12 H 2.171933 1.086580 4.330741 4.330792 2.524423 13 Ag 8.911220 9.549725 7.160966 7.135493 9.604540 14 Ag 6.732823 7.574803 5.971695 4.830754 8.098160 15 Ag 6.744910 7.584930 5.972202 4.843185 8.103543 16 Ag 7.264414 7.603407 4.869868 5.972037 7.303618 17 Ag 7.253797 7.593625 4.868907 5.962881 7.297463 18 Ag 9.160131 9.767669 7.509026 7.492893 9.821686 19 Ag 8.712726 8.710559 5.404689 7.809858 7.801754 20 Ag 9.140381 9.749746 7.505981 7.475322 9.810384 21 Ag 7.503101 8.647043 7.788863 5.329813 9.653394 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584751 10.636290 0.000000 14 Ag 7.261614 8.626312 3.002857 0.000000 15 Ag 7.275819 8.637317 3.003408 2.779998 0.000000 16 Ag 8.111746 8.657061 3.003040 4.018947 2.902203 17 Ag 8.099762 8.646387 3.002733 2.903916 4.019498 18 Ag 9.808841 10.814689 2.783682 4.859847 2.860326 19 Ag 9.695443 9.698899 4.227257 5.496390 5.495524 20 Ag 9.785933 10.794854 2.784204 2.859746 4.860376 21 Ag 7.717318 9.630747 4.241265 2.806916 2.807339 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779282 0.000000 18 Ag 2.860720 4.859827 0.000000 19 Ag 2.807697 2.807414 4.993376 0.000000 20 Ag 4.860003 2.860075 5.554279 4.994279 0.000000 21 Ag 5.497087 5.498257 5.004090 7.693235 5.004567 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108147 -0.054899 -0.011283 2 7 0 -4.487512 -0.088283 -0.008364 3 6 0 -5.163055 -1.268539 -0.012099 4 6 0 -5.195959 1.072486 -0.001736 5 6 0 -6.566948 -1.330209 -0.009365 6 6 0 -6.601094 1.094538 0.001376 7 6 0 -7.299331 -0.127910 -0.002505 8 1 0 -4.559040 -2.170790 -0.017302 9 1 0 -4.617652 1.991423 0.001112 10 1 0 -7.065146 -2.294626 -0.012522 11 1 0 -7.126262 2.044527 0.006718 12 1 0 -8.385800 -0.143247 -0.000222 13 47 0 2.248726 0.050273 0.008014 14 47 0 -0.022116 1.449020 1.387844 15 47 0 -0.011163 1.447755 -1.392131 16 47 0 0.057791 -1.453629 -1.390677 17 47 0 0.047050 -1.454072 1.388584 18 47 0 2.066565 0.045321 -2.769697 19 47 0 0.583026 -3.834968 0.000911 20 47 0 2.041953 0.046505 2.784527 21 47 0 0.375566 3.855469 -0.001266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762839 0.0696398 0.0565805 Leave Link 202 at Thu Jul 17 23:33:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2719920130 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 Thu Jul 17 23:33:26 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 23:33:52 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 23:34:03 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5689704728 Leave Link 401 at Thu Jul 17 23:34:31 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74053833102 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74053833102 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41959823556 Delta-E= -3.679059904543 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41959823556 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30423644082 Delta-E= 1.115361794741 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41959823556 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.25D-01 E= -1706.15954361337 Delta-E= -2.855307172551 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15954361337 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01254073482 Delta-E= 0.147002878552 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15954361337 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28828608024 Delta-E= -0.275745345426 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28828608024 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361750139 Delta-E= -0.015331421145 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361750139 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.308D-03-0.585D-03-0.921D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.691D-01 Coeff-En: 0.931D+00 Coeff: -0.294D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556572755 Delta-E= -0.001948226165 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556572755 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.262D-04 0.191D-03-0.375D-02 0.129D-01-0.212D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.566D-01 0.943D+00 Coeff: -0.259D-04 0.189D-03-0.370D-02 0.128D-01-0.209D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575972440 Delta-E= -0.000193996850 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575972440 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.883D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576519558 Delta-E= -0.000005471180 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576519558 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.165D-05-0.882D-04-0.953D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576608396 Delta-E= -0.000000888374 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576608396 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.86D-05 DE=-8.88D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576615892 Delta-E= -0.000000074961 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576615892 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff-Com: 0.814D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff: 0.814D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.44D-05 DE=-7.50D-08 OVMax= 7.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576616777 Delta-E= -0.000000008848 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576616777 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06-0.252D-06 0.555D-05-0.429D-04 0.573D-05-0.196D-03 Coeff-Com: -0.617D-03-0.117D-02-0.378D-02-0.424D-02 0.250D-01 0.259D+00 Coeff-Com: 0.726D+00 Coeff: -0.174D-06-0.252D-06 0.555D-05-0.429D-04 0.573D-05-0.196D-03 Coeff: -0.617D-03-0.117D-02-0.378D-02-0.424D-02 0.250D-01 0.259D+00 Coeff: 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.34D-06 DE=-8.85D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576616738 Delta-E= 0.000000000389 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576616777 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-07 0.879D-07-0.505D-06 0.523D-05 0.995D-05-0.339D-04 Coeff-Com: -0.286D-03-0.708D-03-0.399D-02-0.856D-02-0.138D-01 0.165D-01 Coeff-Com: 0.351D+00 0.659D+00 Coeff: -0.564D-07 0.879D-07-0.505D-06 0.523D-05 0.995D-05-0.339D-04 Coeff: -0.286D-03-0.708D-03-0.399D-02-0.856D-02-0.138D-01 0.165D-01 Coeff: 0.351D+00 0.659D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.32D-06 DE= 3.89D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.47D-01 E= -1706.30576616480 Delta-E= 0.000000002579 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576616777 IErMin=15 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-07 0.101D-06-0.907D-06 0.793D-05 0.531D-05 0.859D-06 Coeff-Com: -0.972D-04-0.270D-03-0.188D-02-0.450D-02-0.109D-01-0.241D-01 Coeff-Com: 0.132D+00 0.384D+00 0.526D+00 Coeff: -0.471D-07 0.101D-06-0.907D-06 0.793D-05 0.531D-05 0.859D-06 Coeff: -0.972D-04-0.270D-03-0.188D-02-0.450D-02-0.109D-01-0.241D-01 Coeff: 0.132D+00 0.384D+00 0.526D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.48D-06 DE= 2.58D-09 OVMax= 7.39D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.04D+00 8.47D-01 E= -1706.30576616454 Delta-E= 0.000000000264 Rises=F Damp=F DIIS: error= 6.31D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576616777 IErMin=16 ErrMin= 6.31D-08 ErrMax= 6.31D-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: -0.174D-07 0.149D-07-0.393D-06 0.354D-05 0.379D-06 0.955D-05 Coeff-Com: 0.309D-04 0.607D-04 0.155D-03 0.287D-04-0.277D-02-0.235D-01 Coeff-Com: -0.188D-01 0.503D-01 0.304D+00 0.690D+00 Coeff: -0.174D-07 0.149D-07-0.393D-06 0.354D-05 0.379D-06 0.955D-05 Coeff: 0.309D-04 0.607D-04 0.155D-03 0.287D-04-0.277D-02-0.235D-01 Coeff: -0.188D-01 0.503D-01 0.304D+00 0.690D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=8.56D-07 DE= 2.64D-10 OVMax= 5.20D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.09D+00 1.05D+00 CP: 8.19D-01 E= -1706.30576616473 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576616777 IErMin=17 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 5.89D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-08-0.178D-07-0.888D-07 0.113D-05-0.686D-06 0.599D-05 Coeff-Com: 0.382D-04 0.902D-04 0.478D-03 0.888D-03 0.312D-04-0.120D-01 Coeff-Com: -0.358D-01-0.311D-01 0.114D+00 0.468D+00 0.496D+00 Coeff: 0.174D-08-0.178D-07-0.888D-07 0.113D-05-0.686D-06 0.599D-05 Coeff: 0.382D-04 0.902D-04 0.478D-03 0.888D-03 0.312D-04-0.120D-01 Coeff: -0.358D-01-0.311D-01 0.114D+00 0.468D+00 0.496D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=2.28D-07 DE=-1.96D-10 OVMax= 1.54D-06 SCF Done: E(RB+HF-LYP) = -1706.30576616 A.U. after 17 cycles Convg = 0.9150D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794845492D+02 PE=-1.014413821858D+04 EE= 4.434080975852D+03 Leave Link 502 at Thu Jul 17 23:46:52 2008, MaxMem= 1009254400 cpu: 2912.5 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 23:47:26 2008, MaxMem= 1009254400 cpu: 89.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 23:47:37 2008, MaxMem= 1009254400 cpu: 0.1 (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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Thu Jul 17 23:50:14 2008, MaxMem= 1009254400 cpu: 583.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.02185015D+00-5.19602941D-02 1.69079634D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019785 0.000037060 0.000002516 2 7 -0.000013702 -0.000012904 -0.000018018 3 6 0.000005968 0.000001207 0.000014811 4 6 -0.000007792 -0.000001252 0.000013170 5 6 -0.000000156 0.000000501 -0.000007201 6 6 -0.000002943 0.000000424 -0.000007980 7 6 -0.000002074 -0.000000141 0.000007993 8 1 -0.000002175 -0.000001121 0.000000699 9 1 0.000000729 -0.000001328 -0.000000967 10 1 -0.000002415 -0.000000272 0.000001210 11 1 -0.000001250 -0.000000536 -0.000000707 12 1 -0.000002395 -0.000000623 -0.000001631 13 47 0.000021272 0.000002016 0.000014499 14 47 0.000000858 -0.000012830 -0.000005365 15 47 -0.000019942 0.000004116 -0.000011707 16 47 0.000016061 0.000003321 -0.000003567 17 47 -0.000007994 -0.000023031 0.000005573 18 47 0.000003527 0.000001286 -0.000003737 19 47 -0.000014070 0.000003727 -0.000006318 20 47 0.000004015 -0.000000101 -0.000004820 21 47 0.000004692 0.000000482 0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037060 RMS 0.000009725 Leave Link 716 at Thu Jul 17 23:50:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009710 RMS 0.000002867 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 56 Eigenvalues --- 0.00018 0.00048 0.00165 0.00204 0.00377 Eigenvalues --- 0.00775 0.00951 0.01226 0.01620 0.01853 Eigenvalues --- 0.02000 0.02000 0.02003 0.02017 0.02065 Eigenvalues --- 0.02137 0.02160 0.02267 0.02621 0.02753 Eigenvalues --- 0.03162 0.03219 0.03236 0.03469 0.04467 Eigenvalues --- 0.05769 0.06032 0.06333 0.06490 0.06853 Eigenvalues --- 0.07089 0.07710 0.08638 0.08870 0.09319 Eigenvalues --- 0.10418 0.12623 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16270 0.22000 0.22050 0.23289 Eigenvalues --- 0.24993 0.35039 0.35067 0.35201 0.35228 Eigenvalues --- 0.36279 0.40793 0.42102 0.44570 0.45590 Eigenvalues --- 0.53632 0.572271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.22907047D-07. Quartic linear search produced a step of -0.87389. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.01050651 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00006086 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 -0.00001 0.00005 0.00004 4.49684 R2 5.53237 -0.00001 0.00018 -0.00081 -0.00063 5.53173 R3 5.52953 0.00001 -0.00031 0.00147 0.00117 5.53069 R4 5.52578 0.00001 -0.00024 0.00133 0.00109 5.52687 R5 5.52957 -0.00001 0.00027 -0.00138 -0.00111 5.52846 R6 2.56987 0.00001 -0.00001 0.00005 0.00004 2.56991 R7 2.56984 0.00001 -0.00001 0.00005 0.00004 2.56987 R8 2.65554 0.00000 0.00001 -0.00003 -0.00003 2.65551 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05182 R10 2.65565 0.00000 0.00000 -0.00001 -0.00001 2.65564 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00001 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00001 0.00001 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05333 R17 5.67458 0.00000 0.00009 -0.00134 -0.00126 5.67332 R18 5.67562 0.00000 0.00005 0.00003 0.00008 5.67570 R19 5.67492 0.00000 0.00010 -0.00066 -0.00055 5.67437 R20 5.67434 -0.00001 0.00010 -0.00199 -0.00190 5.67245 R21 5.26040 0.00000 -0.00008 0.00027 0.00019 5.26059 R22 7.98836 -0.00001 0.00039 -0.00316 -0.00277 7.98559 R23 5.26138 0.00000 0.00006 -0.00026 -0.00020 5.26118 R24 8.01483 0.00001 -0.00037 0.00174 0.00137 8.01620 R25 5.25343 0.00000 0.00000 -0.00006 -0.00005 5.25338 R26 5.48761 0.00000 0.00019 -0.00115 -0.00097 5.48664 R27 5.40414 0.00000 -0.00002 0.00021 0.00019 5.40432 R28 5.30430 0.00000 0.00000 -0.00014 -0.00014 5.30416 R29 5.48437 0.00001 -0.00034 0.00160 0.00127 5.48563 R30 5.40523 0.00000 0.00006 0.00005 0.00011 5.40534 R31 5.30510 -0.00001 0.00009 -0.00051 -0.00042 5.30468 R32 5.25208 -0.00001 0.00003 -0.00025 -0.00022 5.25186 R33 5.40598 0.00000 0.00004 0.00011 0.00016 5.40614 R34 5.30578 0.00000 0.00004 -0.00039 -0.00035 5.30543 R35 5.30524 0.00000 0.00001 -0.00003 -0.00003 5.30522 R36 5.40476 0.00000 -0.00008 0.00014 0.00006 5.40481 A1 2.37329 0.00000 -0.00032 -0.00002 -0.00033 2.37295 A2 2.38090 0.00000 0.00069 -0.00194 -0.00125 2.37965 A3 2.39574 0.00000 0.00032 0.00004 0.00036 2.39610 A4 2.38790 0.00000 -0.00069 0.00198 0.00129 2.38919 A5 1.51415 0.00000 0.00000 -0.00004 -0.00004 1.51411 A6 1.51425 0.00000 -0.00001 -0.00004 -0.00004 1.51420 A7 2.10468 0.00000 0.00000 -0.00001 -0.00001 2.10466 A8 2.10474 0.00000 -0.00001 0.00007 0.00006 2.10480 A9 2.07377 -0.00001 0.00001 -0.00006 -0.00005 2.07372 A10 2.13454 0.00000 -0.00001 0.00003 0.00003 2.13457 A11 2.03181 0.00000 0.00001 -0.00004 -0.00004 2.03178 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13447 0.00000 0.00000 0.00002 0.00002 2.13449 A14 2.03192 0.00000 0.00000 -0.00003 -0.00003 2.03190 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11765 0.00000 0.00000 -0.00001 -0.00001 2.11765 A19 2.07405 0.00000 0.00000 0.00002 0.00001 2.07406 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 -0.00001 -0.00001 2.11763 A22 2.07552 0.00000 0.00000 -0.00002 -0.00002 2.07550 A23 2.10381 0.00000 0.00000 0.00001 0.00001 2.10381 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10387 A25 1.46617 0.00000 -0.00004 0.00037 0.00033 1.46650 A26 1.99310 0.00000 0.00000 0.00009 0.00010 1.99320 A27 1.70208 0.00000 -0.00005 0.00055 0.00051 1.70259 A28 1.46635 0.00000 -0.00004 0.00029 0.00026 1.46660 A29 1.70155 0.00000 -0.00012 0.00073 0.00061 1.70216 A30 1.99286 0.00000 -0.00004 0.00035 0.00031 1.99318 A31 1.99282 0.00000 -0.00005 0.00049 0.00044 1.99327 A32 1.69720 0.00000 0.00000 0.00001 0.00001 1.69721 A33 1.99315 0.00000 -0.00001 0.00026 0.00025 1.99341 A34 1.69780 0.00000 0.00007 -0.00021 -0.00014 1.69766 A35 1.54170 0.00000 -0.00004 0.00027 0.00023 1.54193 A36 3.00174 0.00000 -0.00004 0.00051 0.00048 3.00221 A37 1.54130 0.00000 0.00000 -0.00005 -0.00006 1.54125 A38 1.54196 0.00000 -0.00001 0.00021 0.00020 1.54216 A39 2.27912 0.00000 -0.00001 0.00029 0.00028 2.27940 A40 1.54139 0.00000 0.00002 0.00004 0.00006 1.54144 A41 1.65084 0.00000 -0.00002 0.00011 0.00009 1.65092 A42 2.08950 0.00000 -0.00002 0.00004 0.00002 2.08953 A43 1.88058 0.00000 0.00002 -0.00012 -0.00010 1.88048 A44 1.57050 0.00000 -0.00005 0.00021 0.00016 1.57066 A45 2.07753 0.00000 0.00000 0.00026 0.00027 2.07779 A46 2.59411 0.00000 -0.00008 0.00034 0.00026 2.59437 A47 2.16507 0.00000 -0.00007 0.00056 0.00049 2.16556 A48 1.65118 0.00000 0.00008 -0.00060 -0.00052 1.65066 A49 2.08985 0.00000 0.00006 -0.00019 -0.00013 2.08971 A50 1.88111 0.00000 0.00013 -0.00062 -0.00049 1.88062 A51 1.57084 0.00000 0.00005 -0.00024 -0.00019 1.57066 A52 2.07681 0.00000 -0.00001 -0.00024 -0.00025 2.07656 A53 2.59420 0.00000 0.00000 0.00001 0.00001 2.59421 A54 2.16404 0.00000 -0.00020 0.00070 0.00050 2.16454 A55 1.65203 0.00000 0.00006 -0.00044 -0.00038 1.65165 A56 2.09080 0.00000 0.00004 -0.00017 -0.00013 2.09067 A57 1.88648 0.00000 0.00000 0.00010 0.00009 1.88657 A58 1.57136 0.00000 0.00005 -0.00028 -0.00024 1.57113 A59 2.59174 0.00000 0.00008 -0.00044 -0.00036 2.59138 A60 2.07699 0.00000 -0.00002 -0.00022 -0.00024 2.07674 A61 2.15552 0.00000 0.00001 -0.00041 -0.00040 2.15513 A62 1.65142 0.00000 -0.00004 0.00034 0.00031 1.65172 A63 1.88564 0.00000 -0.00013 0.00071 0.00058 1.88622 A64 2.09019 0.00000 -0.00003 0.00024 0.00022 2.09041 A65 1.57047 0.00000 -0.00005 0.00032 0.00027 1.57074 A66 2.59108 0.00000 0.00000 0.00000 0.00000 2.59108 A67 2.07750 0.00000 0.00001 0.00029 0.00030 2.07780 A68 2.15681 0.00000 0.00016 -0.00077 -0.00061 2.15620 D1 -2.38541 0.00000 -0.00037 -0.01904 -0.01940 -2.40482 D2 0.75516 0.00000 -0.00044 -0.01951 -0.01995 0.73521 D3 2.38553 0.00000 -0.00075 -0.01699 -0.01774 2.36778 D4 -0.75709 0.00000 -0.00082 -0.01747 -0.01829 -0.77537 D5 0.76287 0.00000 -0.00186 -0.01491 -0.01677 0.74611 D6 -2.37974 0.00000 -0.00193 -0.01538 -0.01731 -2.39705 D7 -0.77985 0.00000 -0.00147 -0.01696 -0.01843 -0.79828 D8 2.36072 0.00000 -0.00154 -0.01743 -0.01897 2.34175 D9 -3.13742 0.00001 -0.00100 0.00252 0.00152 -3.13590 D10 2.20525 0.00001 -0.00100 0.00238 0.00138 2.20663 D11 -1.47255 0.00001 -0.00113 0.00335 0.00222 -1.47034 D12 -0.00038 0.00000 0.00002 -0.00029 -0.00027 -0.00065 D13 -0.94090 0.00000 0.00002 -0.00043 -0.00041 -0.94130 D14 1.66449 0.00000 -0.00011 0.00054 0.00043 1.66492 D15 3.12553 0.00000 -0.00051 -0.00001 -0.00053 3.12501 D16 -2.21752 0.00000 -0.00051 -0.00028 -0.00079 -2.21831 D17 1.46087 0.00000 -0.00042 -0.00033 -0.00075 1.46012 D18 0.00024 0.00000 -0.00001 -0.00007 -0.00008 0.00016 D19 0.94038 0.00000 0.00000 -0.00034 -0.00035 0.94003 D20 -1.66442 0.00000 0.00008 -0.00039 -0.00031 -1.66472 D21 3.13731 -0.00001 0.00102 -0.00259 -0.00157 3.13575 D22 2.19692 0.00000 0.00104 -0.00250 -0.00146 2.19546 D23 -1.48777 -0.00001 0.00112 -0.00340 -0.00228 -1.49005 D24 0.00038 0.00000 -0.00002 0.00028 0.00027 0.00065 D25 -0.94001 0.00000 0.00000 0.00038 0.00038 -0.93964 D26 1.65848 0.00000 0.00008 -0.00052 -0.00044 1.65804 D27 -3.12541 0.00000 0.00049 0.00008 0.00057 -3.12484 D28 1.49974 0.00000 0.00043 0.00035 0.00078 1.50053 D29 -2.18477 0.00000 0.00049 0.00040 0.00089 -2.18389 D30 -0.00024 0.00000 0.00001 0.00007 0.00008 -0.00016 D31 -1.65828 0.00000 -0.00005 0.00034 0.00029 -1.65799 D32 0.94039 0.00000 0.00000 0.00039 0.00039 0.94079 D33 3.14060 0.00000 -0.00007 -0.00051 -0.00058 3.14003 D34 -0.00094 0.00000 -0.00006 -0.00052 -0.00057 -0.00151 D35 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D36 -3.14153 0.00000 0.00001 -0.00005 -0.00004 -3.14157 D37 -3.14060 0.00000 0.00007 0.00051 0.00058 -3.14002 D38 0.00095 0.00000 0.00006 0.00056 0.00062 0.00157 D39 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D40 3.14154 0.00000 -0.00001 0.00009 0.00009 -3.14156 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D42 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D43 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14153 D44 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14152 D47 -3.14154 0.00000 0.00001 -0.00006 -0.00005 3.14159 D48 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D49 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D50 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 D51 3.14157 0.00000 0.00000 0.00006 0.00005 -3.14156 D52 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D55 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D56 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D57 0.00037 0.00000 -0.00001 0.00028 0.00026 0.00064 D58 0.91117 0.00000 -0.00004 0.00056 0.00053 0.91169 D59 -0.68679 0.00000 0.00003 0.00000 0.00002 -0.68676 D60 -0.00024 0.00000 0.00001 0.00007 0.00008 -0.00016 D61 0.68705 0.00000 -0.00001 0.00032 0.00031 0.68735 D62 -0.91093 0.00000 0.00005 -0.00029 -0.00024 -0.91116 D63 -0.00037 0.00000 0.00001 -0.00028 -0.00026 -0.00064 D64 0.91003 0.00000 -0.00001 -0.00001 -0.00002 0.91001 D65 -0.68534 0.00000 -0.00002 -0.00012 -0.00015 -0.68548 D66 0.00024 0.00000 -0.00001 -0.00007 -0.00008 0.00016 D67 -0.91036 0.00000 0.00000 -0.00011 -0.00012 -0.91048 D68 0.68523 0.00000 0.00002 -0.00023 -0.00021 0.68502 D69 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D70 -0.95223 0.00000 -0.00008 0.00020 0.00012 -0.95211 D71 0.95123 0.00000 -0.00007 0.00014 0.00007 0.95130 D72 -0.00106 0.00000 -0.00016 0.00039 0.00024 -0.00082 D73 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D74 0.32839 0.00000 -0.00022 0.00136 0.00113 0.32952 D75 -0.31272 0.00000 -0.00024 0.00118 0.00094 -0.31179 D76 0.01573 0.00001 -0.00046 0.00248 0.00202 0.01774 D77 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D78 -0.32894 0.00000 0.00015 -0.00092 -0.00077 -0.32971 D79 0.31250 0.00000 0.00024 -0.00111 -0.00087 0.31163 D80 -0.01637 0.00000 0.00040 -0.00209 -0.00169 -0.01807 D81 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D82 -0.95087 0.00000 0.00007 -0.00035 -0.00028 -0.95115 D83 0.95234 0.00000 0.00010 -0.00037 -0.00027 0.95208 D84 0.00142 0.00000 0.00016 -0.00066 -0.00050 0.00092 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.054406 0.001800 NO RMS Displacement 0.010506 0.001200 NO Predicted change in Energy=-1.530617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 17 23:50:36 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019318 0.005054 -0.257331 2 7 0 0.006246 -0.008577 2.122217 3 6 0 1.173097 -0.020650 2.820608 4 6 0 -1.168080 -0.002601 2.808001 5 6 0 1.207408 -0.027126 4.225409 6 6 0 -1.217489 -0.008426 4.212425 7 6 0 -0.008900 -0.020889 4.934295 8 1 0 2.086916 -0.025040 2.234238 9 1 0 -2.075556 0.006992 2.211947 10 1 0 2.161921 -0.036768 4.742250 11 1 0 -2.177507 -0.003234 4.719028 12 1 0 -0.014725 -0.025604 6.020846 13 47 0 -0.005641 0.051857 -4.614636 14 47 0 -1.466775 1.394753 -2.361888 15 47 0 -1.423829 -1.384735 -2.390753 16 47 0 1.478648 -1.339324 -2.406016 17 47 0 1.436247 1.439368 -2.377192 18 47 0 0.037552 -2.726783 -4.451108 19 47 0 3.847253 0.091665 -2.879429 20 47 0 -0.047836 2.826595 -4.390472 21 47 0 -3.844579 -0.027264 -2.811648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379623 0.000000 3 C 3.287184 1.359940 0.000000 4 C 3.287284 1.359918 2.341281 0.000000 5 C 4.637624 2.422097 1.405235 2.766332 0.000000 6 C 4.637736 2.422086 2.766263 1.405305 2.425005 7 C 5.191768 2.812146 2.421734 2.421809 1.407823 8 H 3.237867 2.083749 1.085778 3.305255 2.176764 9 H 3.238184 2.083793 3.305296 1.085765 3.851370 10 H 5.439513 3.392978 2.161189 3.851154 1.085500 11 H 5.439693 3.392968 3.851085 2.161242 3.420802 12 H 6.278345 3.898723 3.413572 3.413668 2.171913 13 Ag 4.357628 6.737135 7.528448 7.513307 8.923235 14 Ag 2.927267 4.924056 5.985863 5.363728 7.250205 15 Ag 2.926717 4.930093 5.980220 5.385420 7.248455 16 Ag 2.924696 4.944062 5.399061 5.998165 6.765444 17 Ag 2.925535 4.938231 5.405369 5.978965 6.767371 18 Ag 5.005100 7.113243 7.841586 7.846616 9.161804 19 Ag 4.640688 6.307126 6.297153 7.583489 7.580344 20 Ag 5.004843 7.103256 7.848385 7.815198 9.162574 21 Ag 4.631984 6.258772 7.543170 6.224525 8.662721 6 7 8 9 10 6 C 0.000000 7 C 1.407814 0.000000 8 H 3.851311 3.418008 0.000000 9 H 2.176793 3.418044 4.162656 0.000000 10 H 3.420808 2.179357 2.509161 4.935642 0.000000 11 H 1.085499 2.179337 4.935582 2.509174 4.339620 12 H 2.171940 1.086577 4.330739 4.330797 2.524425 13 Ag 8.910063 9.549209 7.161828 7.133639 9.605076 14 Ag 6.727009 7.573885 5.980711 4.818347 8.104657 15 Ag 6.748241 7.584091 5.963610 4.852473 8.096563 16 Ag 7.269403 7.604686 4.860997 5.980846 7.298029 17 Ag 7.249929 7.594646 4.881920 5.953542 7.306985 18 Ag 9.166319 9.767795 7.496209 7.505668 9.811572 19 Ag 8.715276 8.714177 5.409435 7.810823 7.806845 20 Ag 9.133196 9.749921 7.521687 7.460144 9.822855 21 Ag 7.499304 8.643617 7.787400 5.326079 9.650881 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.583179 10.635768 0.000000 14 Ag 7.252509 8.625317 3.002192 0.000000 15 Ag 7.281865 8.636423 3.003450 2.779969 0.000000 16 Ag 8.119044 8.658408 3.002748 4.019034 2.902873 17 Ag 8.093000 8.647456 3.001730 2.903405 4.019424 18 Ag 9.819145 10.814848 2.783782 4.859516 2.860383 19 Ag 9.697592 9.702758 4.225792 5.495887 5.495713 20 Ag 9.773762 10.794984 2.784099 2.859845 4.860816 21 Ag 7.713027 9.627083 4.241990 2.806843 2.807117 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779165 0.000000 18 Ag 2.860804 4.859454 0.000000 19 Ag 2.807514 2.807400 4.992759 0.000000 20 Ag 4.860360 2.860105 5.554366 4.993477 0.000000 21 Ag 5.497525 5.497898 5.004615 7.693050 5.005243 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108002 -0.061146 -0.010604 2 7 0 -4.487331 -0.098485 -0.008528 3 6 0 -5.160929 -1.279646 -0.032220 4 6 0 -5.197766 1.060802 0.018202 5 6 0 -6.564701 -1.343727 -0.030006 6 6 0 -6.602928 1.080414 0.022225 7 6 0 -7.299119 -0.142966 -0.002282 8 1 0 -4.555389 -2.180645 -0.053104 9 1 0 -4.621005 1.980529 0.036486 10 1 0 -7.061272 -2.308790 -0.049509 11 1 0 -7.129694 2.029282 0.044031 12 1 0 -8.385556 -0.160180 0.000173 13 47 0 2.248016 0.055808 0.008112 14 47 0 -0.025953 1.450149 1.385804 15 47 0 -0.015134 1.445971 -1.394141 16 47 0 0.061881 -1.455875 -1.389074 17 47 0 0.051108 -1.452230 1.390068 18 47 0 2.066501 0.047282 -2.769733 19 47 0 0.595075 -3.833292 0.005821 20 47 0 2.041928 0.055149 2.784573 21 47 0 0.363663 3.856267 -0.006015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762879 0.0696381 0.0565822 Leave Link 202 at Thu Jul 17 23:50:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3198801472 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 Thu Jul 17 23:50:58 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Thu Jul 17 23:51:23 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 17 23:51:34 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4931395770 Leave Link 401 at Thu Jul 17 23:52:02 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30523442930 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30523442930 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-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=1.10D-04 MaxDP=5.65D-03 OVMax= 8.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.48D-05 CP: 1.00D+00 E= -1706.30548349847 Delta-E= -0.000249069173 Rises=F Damp=T DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30548349847 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=3.47D-03 DE=-2.49D-04 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576511909 Delta-E= -0.000281620616 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576511909 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.430D+00 0.808D+00 Coeff: -0.238D+00 0.430D+00 0.808D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.73D-04 DE=-2.82D-04 OVMax= 3.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 2.21D+00 8.46D-01 E= -1706.30576512156 Delta-E= -0.000000002473 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576512156 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-01 0.103D+00 0.528D+00 0.428D+00 Coeff: -0.585D-01 0.103D+00 0.528D+00 0.428D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=1.06D-04 DE=-2.47D-09 OVMax= 2.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 2.21D+00 8.96D-01 4.81D-01 E= -1706.30576535188 Delta-E= -0.000000230315 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576535188 IErMin= 5 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 7.95D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03-0.108D-02 0.167D+00 0.207D+00 0.627D+00 Coeff: -0.203D-03-0.108D-02 0.167D+00 0.207D+00 0.627D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=2.73D-05 DE=-2.30D-07 OVMax= 6.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.30D-07 CP: 1.00D+00 2.21D+00 9.04D-01 5.35D-01 7.09D-01 E= -1706.30576535992 Delta-E= -0.000000008044 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576535992 IErMin= 6 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 7.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.210D-01 0.832D-02 0.580D-01 0.420D+00 0.523D+00 Coeff: 0.113D-01-0.210D-01 0.832D-02 0.580D-01 0.420D+00 0.523D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.62D-05 DE=-8.04D-09 OVMax= 3.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 2.21D+00 9.09D-01 5.30D-01 7.92D-01 CP: 4.92D-01 E= -1706.30576536278 Delta-E= -0.000000002858 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576536278 IErMin= 7 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-02-0.127D-01-0.325D-02 0.266D-01 0.223D+00 0.321D+00 Coeff-Com: 0.438D+00 Coeff: 0.689D-02-0.127D-01-0.325D-02 0.266D-01 0.223D+00 0.321D+00 Coeff: 0.438D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.18D-06 DE=-2.86D-09 OVMax= 8.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 2.21D+00 9.08D-01 5.33D-01 7.91D-01 CP: 5.47D-01 4.66D-01 E= -1706.30576536018 Delta-E= 0.000000002600 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576536278 IErMin= 8 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.537D-02-0.260D-02 0.100D-01 0.890D-01 0.135D+00 Coeff-Com: 0.255D+00 0.516D+00 Coeff: 0.291D-02-0.537D-02-0.260D-02 0.100D-01 0.890D-01 0.135D+00 Coeff: 0.255D+00 0.516D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=1.36D-06 DE= 2.60D-09 OVMax= 2.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 2.21D+00 9.08D-01 5.36D-01 7.89D-01 CP: 5.38D-01 5.15D-01 5.75D-01 E= -1706.30576536119 Delta-E= -0.000000001016 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576536278 IErMin= 9 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.580D-03-0.831D-03 0.419D-03 0.744D-02 0.137D-01 Coeff-Com: 0.607D-01 0.308D+00 0.611D+00 Coeff: 0.318D-03-0.580D-03-0.831D-03 0.419D-03 0.744D-02 0.137D-01 Coeff: 0.607D-01 0.308D+00 0.611D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=6.73D-07 DE=-1.02D-09 OVMax= 1.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 2.21D+00 9.08D-01 5.36D-01 7.91D-01 CP: 5.35D-01 5.11D-01 7.14D-01 7.11D-01 E= -1706.30576536114 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576536278 IErMin= 9 ErrMin= 5.64D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.237D-03-0.234D-03-0.906D-03-0.543D-02-0.643D-02 Coeff-Com: 0.988D-02 0.142D+00 0.398D+00 0.463D+00 Coeff: -0.126D-03 0.237D-03-0.234D-03-0.906D-03-0.543D-02-0.643D-02 Coeff: 0.988D-02 0.142D+00 0.398D+00 0.463D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=1.67D-07 DE= 5.73D-11 OVMax= 4.01D-07 SCF Done: E(RB+HF-LYP) = -1706.30576536 A.U. after 10 cycles Convg = 0.4288D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794540776D+02 PE=-1.014423365928D+04 EE= 4.434128559697D+03 Leave Link 502 at Thu Jul 17 23:58:45 2008, MaxMem= 1009254400 cpu: 1564.9 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 17 23:59:20 2008, MaxMem= 1009254400 cpu: 95.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 17 23:59:31 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 00:02:09 2008, MaxMem= 1009254400 cpu: 585.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02185580D+00-5.81776838D-02 1.55354602D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000024142 0.000015161 -0.000003470 2 7 -0.000015564 -0.000009704 0.000012774 3 6 -0.000007819 0.000005606 -0.000006721 4 6 0.000005292 -0.000008420 -0.000008568 5 6 -0.000001818 -0.000000493 0.000003150 6 6 -0.000001390 -0.000000244 0.000001930 7 6 -0.000002327 0.000000447 -0.000003153 8 1 -0.000000160 0.000000082 0.000000703 9 1 -0.000001061 -0.000000358 -0.000001311 10 1 -0.000001624 -0.000000362 0.000001430 11 1 -0.000002207 -0.000000651 -0.000000947 12 1 -0.000002680 -0.000001062 0.000000675 13 47 0.000021185 -0.000017323 -0.000010866 14 47 -0.000018630 0.000005256 0.000000718 15 47 0.000013954 -0.000003089 -0.000009331 16 47 -0.000014591 -0.000002359 0.000007637 17 47 0.000011822 0.000000630 0.000018697 18 47 0.000000443 0.000007569 0.000004263 19 47 -0.000001800 0.000002422 -0.000010978 20 47 0.000004335 0.000002854 -0.000006604 21 47 -0.000009502 0.000004038 0.000009971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024142 RMS 0.000008427 Leave Link 716 at Fri Jul 18 00:02:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009472 RMS 0.000002660 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 56 Trust test=-5.66D+00 RLast= 4.96D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94992. Iteration 1 RMS(Cart)= 0.00930650 RMS(Int)= 0.00003269 Iteration 2 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49684 0.00000 -0.00005 0.00000 -0.00005 4.49679 R2 5.53173 0.00000 0.00080 0.00000 0.00080 5.53253 R3 5.53069 0.00000 -0.00144 0.00000 -0.00144 5.52925 R4 5.52687 0.00000 -0.00130 0.00000 -0.00130 5.52558 R5 5.52846 0.00000 0.00135 0.00000 0.00135 5.52981 R6 2.56991 -0.00001 -0.00005 0.00000 -0.00005 2.56986 R7 2.56987 -0.00001 -0.00004 0.00000 -0.00004 2.56983 R8 2.65551 0.00000 0.00003 0.00000 0.00003 2.65554 R9 2.05182 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65564 0.00000 0.00001 0.00000 0.00001 2.65566 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66040 0.00000 -0.00001 0.00000 -0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 -0.00001 0.00000 -0.00001 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R17 5.67332 0.00001 0.00129 0.00000 0.00129 5.67461 R18 5.67570 0.00000 -0.00002 0.00000 -0.00002 5.67568 R19 5.67437 0.00000 0.00064 0.00000 0.00064 5.67501 R20 5.67245 0.00001 0.00191 0.00000 0.00191 5.67435 R21 5.26059 -0.00001 -0.00026 0.00000 -0.00026 5.26032 R22 7.98559 -0.00001 0.00305 0.00000 0.00305 7.98864 R23 5.26118 0.00000 0.00026 0.00000 0.00026 5.26144 R24 8.01620 0.00001 -0.00170 0.00000 -0.00170 8.01450 R25 5.25338 0.00000 0.00005 0.00000 0.00005 5.25343 R26 5.48664 0.00001 0.00112 0.00000 0.00112 5.48776 R27 5.40432 0.00001 -0.00020 0.00000 -0.00020 5.40412 R28 5.30416 0.00000 0.00013 0.00000 0.00013 5.30430 R29 5.48563 0.00000 -0.00157 0.00000 -0.00157 5.48406 R30 5.40534 0.00000 -0.00004 0.00000 -0.00004 5.40530 R31 5.30468 0.00000 0.00050 0.00000 0.00050 5.30518 R32 5.25186 0.00000 0.00024 0.00000 0.00024 5.25210 R33 5.40614 0.00000 -0.00010 0.00000 -0.00010 5.40603 R34 5.30543 0.00000 0.00038 0.00000 0.00038 5.30581 R35 5.30522 0.00000 0.00003 0.00000 0.00003 5.30525 R36 5.40481 0.00000 -0.00014 0.00000 -0.00014 5.40467 A1 2.37295 0.00000 -0.00003 0.00000 -0.00003 2.37293 A2 2.37965 0.00000 0.00194 0.00000 0.00194 2.38159 A3 2.39610 0.00000 0.00000 0.00000 0.00000 2.39611 A4 2.38919 0.00000 -0.00198 0.00000 -0.00198 2.38722 A5 1.51411 0.00000 0.00004 0.00000 0.00004 1.51415 A6 1.51420 0.00000 0.00003 0.00000 0.00003 1.51424 A7 2.10466 0.00000 0.00001 0.00000 0.00001 2.10468 A8 2.10480 0.00000 -0.00007 0.00000 -0.00007 2.10473 A9 2.07372 0.00000 0.00006 0.00000 0.00006 2.07378 A10 2.13457 0.00000 -0.00003 0.00000 -0.00003 2.13454 A11 2.03178 0.00000 0.00004 0.00000 0.00004 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13449 0.00000 -0.00002 0.00000 -0.00002 2.13447 A14 2.03190 0.00000 0.00003 0.00000 0.00003 2.03192 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07403 0.00000 -0.00001 0.00000 -0.00001 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11765 0.00000 0.00001 0.00000 0.00001 2.11766 A19 2.07406 0.00000 -0.00002 0.00000 -0.00002 2.07405 A20 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11763 0.00000 0.00001 0.00000 0.00001 2.11764 A22 2.07550 0.00000 0.00002 0.00000 0.00002 2.07552 A23 2.10381 0.00000 -0.00001 0.00000 -0.00001 2.10381 A24 2.10387 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46650 0.00000 -0.00035 0.00000 -0.00035 1.46615 A26 1.99320 0.00000 -0.00009 0.00000 -0.00009 1.99311 A27 1.70259 0.00000 -0.00053 0.00000 -0.00053 1.70206 A28 1.46660 0.00000 -0.00028 0.00000 -0.00028 1.46632 A29 1.70216 0.00000 -0.00071 0.00000 -0.00071 1.70144 A30 1.99318 0.00000 -0.00034 0.00000 -0.00034 1.99284 A31 1.99327 0.00000 -0.00047 0.00000 -0.00047 1.99279 A32 1.69721 0.00000 -0.00001 0.00000 -0.00001 1.69720 A33 1.99341 0.00000 -0.00025 0.00000 -0.00025 1.99316 A34 1.69766 0.00000 0.00021 0.00000 0.00021 1.69787 A35 1.54193 0.00000 -0.00026 0.00000 -0.00026 1.54167 A36 3.00221 0.00000 -0.00049 0.00000 -0.00049 3.00172 A37 1.54125 0.00000 0.00005 0.00000 0.00005 1.54130 A38 1.54216 0.00000 -0.00020 0.00000 -0.00020 1.54196 A39 2.27940 0.00000 -0.00028 0.00000 -0.00028 2.27912 A40 1.54144 0.00000 -0.00004 0.00000 -0.00004 1.54141 A41 1.65092 0.00000 -0.00011 0.00000 -0.00011 1.65082 A42 2.08953 0.00000 -0.00004 0.00000 -0.00004 2.08949 A43 1.88048 0.00000 0.00012 0.00000 0.00012 1.88060 A44 1.57066 0.00000 -0.00020 0.00000 -0.00020 1.57046 A45 2.07779 0.00000 -0.00025 0.00000 -0.00025 2.07754 A46 2.59437 0.00000 -0.00033 0.00000 -0.00033 2.59404 A47 2.16556 0.00000 -0.00055 0.00000 -0.00055 2.16501 A48 1.65066 0.00000 0.00058 0.00000 0.00058 1.65124 A49 2.08971 0.00000 0.00019 0.00000 0.00019 2.08990 A50 1.88062 0.00000 0.00060 0.00000 0.00060 1.88122 A51 1.57066 0.00000 0.00024 0.00000 0.00024 1.57089 A52 2.07656 0.00000 0.00022 0.00000 0.00022 2.07678 A53 2.59421 0.00000 -0.00001 0.00000 -0.00001 2.59420 A54 2.16454 0.00000 -0.00069 0.00000 -0.00069 2.16385 A55 1.65165 0.00000 0.00042 0.00000 0.00042 1.65207 A56 2.09067 0.00000 0.00016 0.00000 0.00016 2.09084 A57 1.88657 0.00000 -0.00009 0.00000 -0.00009 1.88648 A58 1.57113 0.00000 0.00028 0.00000 0.00028 1.57140 A59 2.59138 0.00000 0.00043 0.00000 0.00043 2.59180 A60 2.07674 0.00000 0.00021 0.00000 0.00021 2.07695 A61 2.15513 0.00000 0.00039 0.00000 0.00039 2.15552 A62 1.65172 0.00000 -0.00033 0.00000 -0.00033 1.65139 A63 1.88622 0.00000 -0.00069 0.00000 -0.00069 1.88553 A64 2.09041 0.00000 -0.00024 0.00000 -0.00024 2.09017 A65 1.57074 0.00000 -0.00031 0.00000 -0.00031 1.57043 A66 2.59108 0.00000 0.00000 0.00000 0.00000 2.59108 A67 2.07780 0.00000 -0.00027 0.00000 -0.00027 2.07753 A68 2.15620 0.00000 0.00075 0.00000 0.00075 2.15695 D1 -2.40482 0.00000 0.01803 0.00000 0.01803 -2.38678 D2 0.73521 0.00000 0.01847 0.00000 0.01847 0.75368 D3 2.36778 0.00000 0.01604 0.00000 0.01604 2.38383 D4 -0.77537 0.00000 0.01648 0.00000 0.01648 -0.75889 D5 0.74611 0.00001 0.01391 0.00000 0.01391 0.76001 D6 -2.39705 0.00001 0.01435 0.00000 0.01435 -2.38271 D7 -0.79828 0.00000 0.01591 0.00000 0.01591 -0.78237 D8 2.34175 0.00000 0.01635 0.00000 0.01635 2.35809 D9 -3.13590 0.00001 -0.00253 0.00000 -0.00253 -3.13844 D10 2.20663 0.00001 -0.00240 0.00000 -0.00240 2.20423 D11 -1.47034 0.00001 -0.00333 0.00000 -0.00333 -1.47367 D12 -0.00065 0.00000 0.00027 0.00000 0.00027 -0.00038 D13 -0.94130 0.00000 0.00041 0.00000 0.00041 -0.94090 D14 1.66492 0.00000 -0.00053 0.00000 -0.00053 1.66439 D15 3.12501 0.00000 -0.00006 0.00000 -0.00006 3.12495 D16 -2.21831 0.00000 0.00020 0.00000 0.00020 -2.21811 D17 1.46012 0.00000 0.00026 0.00000 0.00026 1.46037 D18 0.00016 0.00000 0.00007 0.00000 0.00007 0.00023 D19 0.94003 0.00000 0.00032 0.00000 0.00032 0.94036 D20 -1.66472 0.00000 0.00038 0.00000 0.00038 -1.66434 D21 3.13575 -0.00001 0.00260 0.00000 0.00260 3.13835 D22 2.19546 -0.00001 0.00251 0.00000 0.00251 2.19797 D23 -1.49005 -0.00001 0.00338 0.00000 0.00338 -1.48667 D24 0.00065 0.00000 -0.00027 0.00000 -0.00027 0.00038 D25 -0.93964 0.00000 -0.00036 0.00000 -0.00036 -0.94000 D26 1.65804 0.00000 0.00051 0.00000 0.00051 1.65855 D27 -3.12484 0.00000 -0.00001 0.00000 -0.00001 -3.12485 D28 1.50053 0.00000 -0.00027 0.00000 -0.00027 1.50025 D29 -2.18389 0.00000 -0.00031 0.00000 -0.00031 -2.18420 D30 -0.00016 0.00000 -0.00007 0.00000 -0.00007 -0.00023 D31 -1.65799 0.00000 -0.00033 0.00000 -0.00033 -1.65832 D32 0.94079 0.00000 -0.00037 0.00000 -0.00037 0.94042 D33 3.14003 0.00000 0.00047 0.00000 0.00047 3.14050 D34 -0.00151 0.00000 0.00048 0.00000 0.00048 -0.00103 D35 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 D36 -3.14157 0.00000 0.00005 0.00000 0.00005 -3.14152 D37 -3.14002 0.00000 -0.00047 0.00000 -0.00047 -3.14049 D38 0.00157 0.00000 -0.00052 0.00000 -0.00052 0.00105 D39 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D40 -3.14156 0.00000 -0.00009 0.00000 -0.00009 3.14153 D41 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D43 3.14153 0.00000 -0.00002 0.00000 -0.00002 3.14151 D44 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D45 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14152 0.00000 0.00003 0.00000 0.00003 3.14155 D47 3.14159 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 -0.00007 0.00000 0.00008 0.00000 0.00008 0.00001 D49 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 D50 -3.14154 0.00000 -0.00002 0.00000 -0.00002 -3.14156 D51 -3.14156 0.00000 -0.00005 0.00000 -0.00005 3.14158 D52 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D55 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14155 D56 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D57 0.00064 0.00000 -0.00027 0.00000 -0.00027 0.00037 D58 0.91169 0.00000 -0.00054 0.00000 -0.00054 0.91115 D59 -0.68676 0.00000 0.00000 0.00000 0.00000 -0.68676 D60 -0.00016 0.00000 -0.00007 0.00000 -0.00007 -0.00023 D61 0.68735 0.00000 -0.00030 0.00000 -0.00030 0.68705 D62 -0.91116 0.00000 0.00028 0.00000 0.00028 -0.91088 D63 -0.00064 0.00000 0.00027 0.00000 0.00027 -0.00037 D64 0.91001 0.00000 0.00001 0.00000 0.00001 0.91002 D65 -0.68548 0.00000 0.00012 0.00000 0.00012 -0.68537 D66 0.00016 0.00000 0.00007 0.00000 0.00007 0.00023 D67 -0.91048 0.00000 0.00011 0.00000 0.00011 -0.91037 D68 0.68502 0.00000 0.00022 0.00000 0.00022 0.68525 D69 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D70 -0.95211 0.00000 -0.00020 0.00000 -0.00020 -0.95231 D71 0.95130 0.00000 -0.00014 0.00000 -0.00014 0.95116 D72 -0.00082 0.00000 -0.00040 0.00000 -0.00040 -0.00122 D73 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D74 0.32952 0.00000 -0.00132 0.00000 -0.00132 0.32820 D75 -0.31179 0.00000 -0.00115 0.00000 -0.00115 -0.31294 D76 0.01774 0.00001 -0.00242 0.00000 -0.00242 0.01533 D77 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D78 -0.32971 0.00000 0.00089 0.00000 0.00089 -0.32882 D79 0.31163 0.00000 0.00109 0.00000 0.00109 0.31272 D80 -0.01807 -0.00001 0.00204 0.00000 0.00204 -0.01602 D81 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D82 -0.95115 0.00000 0.00034 0.00000 0.00034 -0.95081 D83 0.95208 0.00000 0.00037 0.00000 0.00037 0.95244 D84 0.00092 0.00000 0.00065 0.00000 0.00065 0.00157 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.048757 0.001800 NO RMS Displacement 0.009309 0.001200 NO Predicted change in Energy=-8.176348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 00:02:31 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017103 0.002992 -0.257320 2 7 0 0.005584 -0.008947 2.122219 3 6 0 1.172875 -0.007127 2.819924 4 6 0 -1.168357 -0.016393 2.808603 5 6 0 1.208027 -0.012686 4.224725 6 6 0 -1.216939 -0.022277 4.213063 7 6 0 -0.007890 -0.020394 4.934259 8 1 0 2.086373 -0.001046 2.233064 9 1 0 -2.076213 -0.017538 2.213045 10 1 0 2.162866 -0.010967 4.741049 11 1 0 -2.176677 -0.028103 4.720191 12 1 0 -0.013071 -0.024796 6.020819 13 47 0 -0.005163 0.052354 -4.615211 14 47 0 -1.461505 1.401274 -2.362050 15 47 0 -1.430494 -1.378388 -2.392140 16 47 0 1.471338 -1.346150 -2.405539 17 47 0 1.442290 1.432827 -2.375655 18 47 0 0.025712 -2.726344 -4.452273 19 47 0 3.847518 0.073839 -2.875277 20 47 0 -0.034685 2.827235 -4.389095 21 47 0 -3.845004 -0.010101 -2.815609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379597 0.000000 3 C 3.287148 1.359913 0.000000 4 C 3.287183 1.359895 2.341278 0.000000 5 C 4.637593 2.422068 1.405252 2.766336 0.000000 6 C 4.637653 2.422059 2.766275 1.405313 2.425013 7 C 5.191692 2.812096 2.421734 2.421800 1.407818 8 H 3.237886 2.083754 1.085781 3.305260 2.176773 9 H 3.238069 2.083794 3.305296 1.085768 3.851377 10 H 5.439502 3.392955 2.161208 3.851159 1.085501 11 H 5.439600 3.392946 3.851098 2.161253 3.420810 12 H 6.278273 3.898677 3.413578 3.413662 2.171908 13 Ag 4.358228 6.737718 7.528117 7.514703 8.923033 14 Ag 2.927689 4.924402 5.981338 5.369484 7.246467 15 Ag 2.925953 4.931240 5.985273 5.382515 7.253264 16 Ag 2.924009 4.943393 5.402547 5.993623 6.768150 17 Ag 2.926249 4.936974 5.398156 5.982662 6.760873 18 Ag 5.004696 7.113972 7.848246 7.841553 9.167993 19 Ag 4.640129 6.304148 6.292502 7.581136 7.575251 20 Ag 5.005057 7.102307 7.839755 7.821655 9.154637 21 Ag 4.632589 6.261723 7.545750 6.228663 8.665993 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176797 3.418037 4.162666 0.000000 10 H 3.420816 2.179358 2.509171 4.935650 0.000000 11 H 1.085499 2.179340 4.935598 2.509180 4.339627 12 H 2.171932 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911363 9.549748 7.160743 7.135770 9.604372 14 Ag 6.731895 7.574316 5.972353 4.829325 8.098426 15 Ag 6.746358 7.585781 5.971426 4.845265 8.103361 16 Ag 7.265353 7.603840 4.868696 5.973411 7.303057 17 Ag 7.252588 7.592741 4.869406 5.961508 7.297345 18 Ag 9.162108 9.768843 7.507816 7.495477 9.821297 19 Ag 8.712205 8.709874 5.403923 7.809606 7.800876 20 Ag 9.138630 9.748571 7.506733 7.473207 9.810410 21 Ag 7.503939 8.647775 7.789121 5.330670 9.653890 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584971 10.636313 0.000000 14 Ag 7.260352 8.625783 3.002874 0.000000 15 Ag 7.277727 8.638239 3.003438 2.779998 0.000000 16 Ag 8.113031 8.657537 3.003085 4.018930 2.902042 17 Ag 8.098287 8.645433 3.002738 2.903999 4.019464 18 Ag 9.811479 10.815985 2.783642 4.859843 2.860362 19 Ag 9.694970 9.698165 4.227408 5.496472 5.495434 20 Ag 9.783669 10.793557 2.784235 2.859737 4.860389 21 Ag 7.718285 9.631531 4.241090 2.806913 2.807382 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779290 0.000000 18 Ag 2.860750 4.859809 0.000000 19 Ag 2.807713 2.807417 4.993409 0.000000 20 Ag 4.860015 2.860030 5.554267 4.994430 0.000000 21 Ag 5.496969 5.498279 5.003907 7.693211 5.004484 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108187 -0.053682 -0.012779 2 7 0 -4.487558 -0.086321 -0.009449 3 6 0 -5.163473 -1.266350 -0.015358 4 6 0 -5.195624 1.074658 -0.000283 5 6 0 -6.567387 -1.327577 -0.012340 6 6 0 -6.600752 1.097156 0.003280 7 6 0 -7.299379 -0.125060 -0.002852 8 1 0 -4.559749 -2.168783 -0.022538 9 1 0 -4.617021 1.993403 0.004246 10 1 0 -7.065896 -2.291827 -0.017290 11 1 0 -7.125615 2.047299 0.010690 12 1 0 -8.385854 -0.140053 -0.000283 13 47 0 2.248772 0.049162 0.009070 14 47 0 -0.022109 1.449345 1.387417 15 47 0 -0.009680 1.447550 -1.392552 16 47 0 0.057731 -1.453708 -1.390658 17 47 0 0.045540 -1.453865 1.388605 18 47 0 2.068214 0.043902 -2.768705 19 47 0 0.580748 -3.835245 0.001458 20 47 0 2.040351 0.045871 2.785491 21 47 0 0.377913 3.855291 -0.001887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762840 0.0696399 0.0565806 Leave Link 202 at Fri Jul 18 00:02:42 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2727057687 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 Fri Jul 18 00:02:53 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 00:03:19 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 00:03:29 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5683677257 Leave Link 401 at Fri Jul 18 00:03:57 2008, MaxMem= 1009254400 cpu: 68.1 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30534630231 DIIS: error= 1.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30534630231 IErMin= 1 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-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=9.90D-05 MaxDP=5.01D-03 OVMax= 7.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.95D-05 CP: 1.00D+00 E= -1706.30554333236 Delta-E= -0.000197030056 Rises=F Damp=T DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30554333236 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=3.08D-03 DE=-1.97D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576595388 Delta-E= -0.000222621514 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576595388 IErMin= 3 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 4.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D+00 0.487D+00 0.782D+00 Coeff: -0.269D+00 0.487D+00 0.782D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=1.79D-04 DE=-2.23D-04 OVMax= 3.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.36D-06 CP: 1.00D+00 2.21D+00 8.06D-01 E= -1706.30576594611 Delta-E= 0.000000007769 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.30576595388 IErMin= 4 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-01 0.112D+00 0.515D+00 0.436D+00 Coeff: -0.631D-01 0.112D+00 0.515D+00 0.436D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=1.12D-04 DE= 7.77D-09 OVMax= 2.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 2.21D+00 8.79D-01 4.34D-01 E= -1706.30576618554 Delta-E= -0.000000239431 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576618554 IErMin= 5 ErrMin= 6.35D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.872D-02 0.209D+00 0.240D+00 0.548D+00 Coeff: -0.570D-02 0.872D-02 0.209D+00 0.240D+00 0.548D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=3.74D-05 DE=-2.39D-07 OVMax= 7.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 2.21D+00 8.81D-01 5.21D-01 6.23D-01 E= -1706.30576619766 Delta-E= -0.000000012124 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576619766 IErMin= 6 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.204D-01 0.163D-01 0.586D-01 0.359D+00 0.576D+00 Coeff: 0.109D-01-0.204D-01 0.163D-01 0.586D-01 0.359D+00 0.576D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.28D-05 DE=-1.21D-08 OVMax= 2.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 2.21D+00 8.89D-01 5.05D-01 7.24D-01 CP: 5.66D-01 E= -1706.30576620072 Delta-E= -0.000000003051 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576620072 IErMin= 7 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-02-0.132D-01-0.253D-02 0.236D-01 0.188D+00 0.360D+00 Coeff-Com: 0.437D+00 Coeff: 0.711D-02-0.132D-01-0.253D-02 0.236D-01 0.188D+00 0.360D+00 Coeff: 0.437D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.47D-06 DE=-3.05D-09 OVMax= 7.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 2.21D+00 8.88D-01 5.08D-01 7.23D-01 CP: 6.13D-01 5.07D-01 E= -1706.30576619955 Delta-E= 0.000000001169 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576620072 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.587D-02-0.263D-02 0.907D-02 0.781D-01 0.159D+00 Coeff-Com: 0.252D+00 0.507D+00 Coeff: 0.318D-02-0.587D-02-0.263D-02 0.907D-02 0.781D-01 0.159D+00 Coeff: 0.252D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=1.44D-06 DE= 1.17D-09 OVMax= 3.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 2.21D+00 8.88D-01 5.12D-01 7.21D-01 CP: 6.09D-01 5.26D-01 5.62D-01 E= -1706.30576620083 Delta-E= -0.000000001282 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576620083 IErMin= 9 ErrMin= 8.63D-08 ErrMax= 8.63D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.959D-03-0.993D-03 0.775D-03 0.109D-01 0.244D-01 Coeff-Com: 0.636D-01 0.293D+00 0.608D+00 Coeff: 0.523D-03-0.959D-03-0.993D-03 0.775D-03 0.109D-01 0.244D-01 Coeff: 0.636D-01 0.293D+00 0.608D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=6.35D-07 DE=-1.28D-09 OVMax= 1.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 2.21D+00 8.88D-01 5.11D-01 7.23D-01 CP: 6.06D-01 5.23D-01 6.99D-01 7.58D-01 E= -1706.30576620027 Delta-E= 0.000000000563 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30576620083 IErMin=10 ErrMin= 7.06D-08 ErrMax= 7.06D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.250D-03-0.236D-03-0.875D-03-0.461D-02-0.780D-02 Coeff-Com: 0.354D-02 0.114D+00 0.391D+00 0.506D+00 Coeff: -0.133D-03 0.250D-03-0.236D-03-0.875D-03-0.461D-02-0.780D-02 Coeff: 0.354D-02 0.114D+00 0.391D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=1.82D-07 DE= 5.63D-10 OVMax= 3.25D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 10 cycles Convg = 0.4170D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794936044D+02 PE=-1.014413965362D+04 EE= 4.434081688046D+03 Leave Link 502 at Fri Jul 18 00:10:40 2008, MaxMem= 1009254400 cpu: 1564.0 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 00:11:14 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 00:11:24 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 00:14:02 2008, MaxMem= 1009254400 cpu: 585.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187867D+00-5.08059784D-02 1.89985542D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019385 0.000042463 0.000003365 2 7 -0.000013484 -0.000015094 -0.000022929 3 6 0.000008204 0.000002002 0.000018529 4 6 -0.000009979 -0.000001859 0.000017010 5 6 0.000000240 0.000000627 -0.000009078 6 6 -0.000003279 0.000000552 -0.000009918 7 6 -0.000002011 -0.000000206 0.000009982 8 1 -0.000002462 -0.000001370 0.000000652 9 1 0.000001056 -0.000001593 -0.000000977 10 1 -0.000002485 -0.000000324 0.000001188 11 1 -0.000001093 -0.000000604 -0.000000684 12 1 -0.000002348 -0.000000692 -0.000002034 13 47 0.000020636 0.000003036 0.000015740 14 47 0.000001006 -0.000014912 -0.000006749 15 47 -0.000023672 0.000003822 -0.000012581 16 47 0.000019949 0.000002732 -0.000004557 17 47 -0.000007423 -0.000024704 0.000004779 18 47 0.000003059 0.000000685 -0.000003977 19 47 -0.000015467 0.000004531 -0.000005580 20 47 0.000003844 -0.000000397 -0.000004023 21 47 0.000006325 0.000001303 0.000011845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042463 RMS 0.000010977 Leave Link 716 at Fri Jul 18 00:14:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012609 RMS 0.000003241 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 56 Eigenvalues --- 0.00019 0.00046 0.00141 0.00198 0.00369 Eigenvalues --- 0.00770 0.00928 0.01228 0.01615 0.01855 Eigenvalues --- 0.02000 0.02000 0.02003 0.02019 0.02065 Eigenvalues --- 0.02137 0.02161 0.02215 0.02648 0.02751 Eigenvalues --- 0.03167 0.03218 0.03230 0.03486 0.04490 Eigenvalues --- 0.05776 0.06064 0.06283 0.06479 0.06860 Eigenvalues --- 0.07083 0.07719 0.08629 0.08835 0.09319 Eigenvalues --- 0.10418 0.12616 0.15999 0.16000 0.16000 Eigenvalues --- 0.16011 0.16264 0.22000 0.22018 0.23034 Eigenvalues --- 0.24994 0.35039 0.35066 0.35201 0.35226 Eigenvalues --- 0.36277 0.40793 0.42041 0.44570 0.45501 Eigenvalues --- 0.53632 0.564271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49953730D-06. Quartic linear search produced a step of -0.94042. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.00830213 RMS(Int)= 0.00003093 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49679 0.00000 0.00000 0.00005 0.00005 4.49683 R2 5.53253 -0.00001 0.00004 -0.00172 -0.00168 5.53085 R3 5.52925 0.00001 -0.00007 0.00305 0.00298 5.53223 R4 5.52558 0.00001 -0.00006 0.00232 0.00225 5.52783 R5 5.52981 -0.00001 0.00007 -0.00314 -0.00307 5.52674 R6 2.56986 0.00001 0.00000 0.00007 0.00006 2.56993 R7 2.56983 0.00001 0.00000 0.00006 0.00005 2.56988 R8 2.65554 -0.00001 0.00000 -0.00005 -0.00005 2.65549 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 -0.00001 -0.00001 2.65565 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00001 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00001 0.00001 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05333 R17 5.67461 0.00000 0.00006 -0.00160 -0.00154 5.67307 R18 5.67568 0.00000 0.00000 -0.00069 -0.00069 5.67499 R19 5.67501 0.00000 0.00003 -0.00136 -0.00133 5.67368 R20 5.67435 -0.00001 0.00009 -0.00201 -0.00192 5.67244 R21 5.26032 0.00000 -0.00001 0.00106 0.00106 5.26138 R22 7.98864 -0.00001 0.00015 -0.00649 -0.00635 7.98229 R23 5.26144 0.00000 0.00001 -0.00070 -0.00068 5.26076 R24 8.01450 0.00001 -0.00008 0.00363 0.00354 8.01804 R25 5.25343 0.00000 0.00000 0.00000 0.00001 5.25344 R26 5.48776 0.00000 0.00006 -0.00239 -0.00235 5.48542 R27 5.40412 0.00000 -0.00001 0.00006 0.00005 5.40417 R28 5.30430 -0.00001 0.00001 0.00003 0.00004 5.30434 R29 5.48406 0.00001 -0.00008 0.00363 0.00354 5.48760 R30 5.40530 0.00000 0.00000 -0.00068 -0.00068 5.40462 R31 5.30518 -0.00001 0.00002 -0.00112 -0.00109 5.30409 R32 5.25210 -0.00001 0.00001 -0.00033 -0.00031 5.25179 R33 5.40603 0.00000 -0.00001 -0.00044 -0.00045 5.40559 R34 5.30581 0.00000 0.00002 -0.00052 -0.00050 5.30531 R35 5.30525 -0.00001 0.00000 -0.00002 -0.00001 5.30524 R36 5.40467 0.00000 -0.00001 0.00073 0.00072 5.40539 A1 2.37293 0.00000 0.00000 0.00239 0.00236 2.37528 A2 2.38159 0.00000 0.00010 -0.00738 -0.00729 2.37430 A3 2.39611 0.00000 0.00000 -0.00245 -0.00247 2.39363 A4 2.38722 0.00001 -0.00010 0.00739 0.00729 2.39451 A5 1.51415 0.00000 0.00000 0.00002 0.00002 1.51417 A6 1.51424 0.00000 0.00000 0.00006 0.00006 1.51429 A7 2.10468 0.00000 0.00000 -0.00003 -0.00003 2.10465 A8 2.10473 0.00000 0.00000 0.00010 0.00010 2.10483 A9 2.07378 -0.00001 0.00000 -0.00007 -0.00007 2.07371 A10 2.13454 0.00000 0.00000 0.00004 0.00004 2.13458 A11 2.03182 0.00000 0.00000 -0.00007 -0.00006 2.03176 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13447 0.00000 0.00000 0.00002 0.00002 2.13449 A14 2.03192 0.00000 0.00000 -0.00003 -0.00003 2.03190 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 A17 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11765 A19 2.07405 0.00000 0.00000 0.00002 0.00002 2.07407 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09148 A21 2.11764 0.00000 0.00000 -0.00001 -0.00001 2.11763 A22 2.07552 0.00000 0.00000 -0.00003 -0.00003 2.07550 A23 2.10381 0.00000 0.00000 0.00001 0.00001 2.10381 A24 2.10386 0.00000 0.00000 0.00002 0.00002 2.10388 A25 1.46615 0.00000 -0.00002 0.00059 0.00057 1.46672 A26 1.99311 0.00000 0.00000 0.00003 0.00003 1.99314 A27 1.70206 0.00000 -0.00003 0.00093 0.00090 1.70296 A28 1.46632 0.00000 -0.00001 0.00047 0.00045 1.46678 A29 1.70144 0.00000 -0.00004 0.00169 0.00165 1.70310 A30 1.99284 0.00000 -0.00002 0.00051 0.00050 1.99333 A31 1.99279 0.00000 -0.00002 0.00073 0.00071 1.99350 A32 1.69720 0.00000 0.00000 0.00008 0.00008 1.69728 A33 1.99316 0.00000 -0.00001 0.00018 0.00017 1.99333 A34 1.69787 0.00000 0.00001 -0.00068 -0.00067 1.69720 A35 1.54167 0.00000 -0.00001 0.00049 0.00048 1.54214 A36 3.00172 0.00000 -0.00002 0.00057 0.00054 3.00226 A37 1.54130 0.00000 0.00000 -0.00002 -0.00002 1.54128 A38 1.54196 0.00000 -0.00001 0.00018 0.00017 1.54214 A39 2.27912 0.00000 -0.00001 0.00061 0.00060 2.27972 A40 1.54141 0.00000 0.00000 -0.00010 -0.00011 1.54130 A41 1.65082 0.00000 -0.00001 0.00011 0.00010 1.65092 A42 2.08949 0.00000 0.00000 0.00017 0.00017 2.08966 A43 1.88060 0.00000 0.00001 -0.00031 -0.00031 1.88029 A44 1.57046 0.00000 -0.00001 0.00050 0.00049 1.57095 A45 2.07754 0.00000 -0.00001 0.00011 0.00010 2.07764 A46 2.59404 0.00000 -0.00002 0.00075 0.00074 2.59477 A47 2.16501 0.00000 -0.00003 0.00083 0.00081 2.16582 A48 1.65124 0.00000 0.00003 -0.00098 -0.00096 1.65028 A49 2.08990 0.00000 0.00001 -0.00063 -0.00062 2.08929 A50 1.88122 0.00000 0.00003 -0.00125 -0.00122 1.88000 A51 1.57089 0.00000 0.00001 -0.00056 -0.00055 1.57034 A52 2.07678 0.00000 0.00001 0.00007 0.00008 2.07687 A53 2.59420 0.00000 0.00000 0.00007 0.00006 2.59426 A54 2.16385 0.00000 -0.00003 0.00202 0.00199 2.16584 A55 1.65207 0.00000 0.00002 -0.00071 -0.00069 1.65138 A56 2.09084 0.00000 0.00001 -0.00047 -0.00046 2.09037 A57 1.88648 0.00000 0.00000 0.00040 0.00040 1.88688 A58 1.57140 0.00000 0.00001 -0.00059 -0.00057 1.57083 A59 2.59180 0.00000 0.00002 -0.00109 -0.00107 2.59073 A60 2.07695 0.00000 0.00001 0.00013 0.00014 2.07709 A61 2.15552 0.00000 0.00002 -0.00071 -0.00069 2.15483 A62 1.65139 0.00000 -0.00002 0.00046 0.00044 1.65183 A63 1.88553 0.00000 -0.00003 0.00168 0.00165 1.88718 A64 2.09017 0.00000 -0.00001 0.00041 0.00040 2.09058 A65 1.57043 0.00000 -0.00002 0.00065 0.00063 1.57106 A66 2.59108 0.00000 0.00000 -0.00011 -0.00012 2.59096 A67 2.07753 0.00000 -0.00001 0.00003 0.00001 2.07754 A68 2.15695 0.00000 0.00004 -0.00221 -0.00217 2.15478 D1 -2.38678 0.00000 0.00089 0.00324 0.00411 -2.38268 D2 0.75368 0.00000 0.00092 0.00358 0.00447 0.75815 D3 2.38383 0.00000 0.00080 0.00829 0.00911 2.39294 D4 -0.75889 0.00000 0.00082 0.00863 0.00948 -0.74941 D5 0.76001 0.00001 0.00069 0.01905 0.01972 0.77973 D6 -2.38271 0.00000 0.00071 0.01940 0.02008 -2.36263 D7 -0.78237 0.00000 0.00079 0.01378 0.01459 -0.76778 D8 2.35809 0.00000 0.00081 0.01412 0.01496 2.37305 D9 -3.13844 0.00001 -0.00013 0.01055 0.01045 -3.12799 D10 2.20423 0.00001 -0.00012 0.01051 0.01042 2.21465 D11 -1.47367 0.00001 -0.00017 0.01190 0.01176 -1.46191 D12 -0.00038 0.00000 0.00001 -0.00021 -0.00019 -0.00057 D13 -0.94090 0.00000 0.00002 -0.00024 -0.00023 -0.94112 D14 1.66439 0.00000 -0.00003 0.00115 0.00112 1.66551 D15 3.12495 0.00000 0.00000 0.00402 0.00399 3.12893 D16 -2.21811 0.00000 0.00001 0.00400 0.00398 -2.21413 D17 1.46037 0.00000 0.00001 0.00309 0.00308 1.46345 D18 0.00023 0.00000 0.00000 0.00013 0.00013 0.00036 D19 0.94036 0.00000 0.00002 0.00011 0.00012 0.94048 D20 -1.66434 0.00000 0.00002 -0.00080 -0.00078 -1.66512 D21 3.13835 -0.00001 0.00013 -0.01080 -0.01064 3.12771 D22 2.19797 0.00000 0.00012 -0.01096 -0.01081 2.18716 D23 -1.48667 -0.00001 0.00017 -0.01243 -0.01223 -1.49890 D24 0.00038 0.00000 -0.00001 0.00021 0.00019 0.00057 D25 -0.94000 0.00000 -0.00002 0.00004 0.00002 -0.93998 D26 1.65855 0.00000 0.00003 -0.00142 -0.00140 1.65715 D27 -3.12485 0.00000 0.00000 -0.00378 -0.00381 -3.12865 D28 1.50025 0.00000 -0.00001 -0.00272 -0.00276 1.49749 D29 -2.18420 0.00000 -0.00002 -0.00361 -0.00365 -2.18785 D30 -0.00023 0.00000 0.00000 -0.00013 -0.00013 -0.00036 D31 -1.65832 0.00000 -0.00002 0.00093 0.00092 -1.65740 D32 0.94042 0.00000 -0.00002 0.00004 0.00003 0.94044 D33 3.14050 0.00000 0.00002 0.00030 0.00033 3.14082 D34 -0.00103 0.00000 0.00002 0.00022 0.00024 -0.00079 D35 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 D36 -3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14155 D37 -3.14049 0.00000 -0.00002 -0.00031 -0.00033 -3.14082 D38 0.00105 0.00000 -0.00003 -0.00025 -0.00027 0.00078 D39 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D40 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156 D41 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14151 0.00000 0.00000 0.00010 0.00010 -3.14157 D44 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D45 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D46 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D48 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D49 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D50 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D51 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14159 D52 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D53 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D54 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D55 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D56 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D57 0.00037 0.00000 -0.00001 0.00020 0.00019 0.00056 D58 0.91115 0.00000 -0.00003 0.00053 0.00050 0.91166 D59 -0.68676 0.00000 0.00000 -0.00044 -0.00044 -0.68720 D60 -0.00023 0.00000 0.00000 -0.00012 -0.00013 -0.00035 D61 0.68705 0.00000 -0.00002 0.00032 0.00030 0.68735 D62 -0.91088 0.00000 0.00001 -0.00072 -0.00071 -0.91159 D63 -0.00037 0.00000 0.00001 -0.00020 -0.00019 -0.00056 D64 0.91002 0.00000 0.00000 0.00014 0.00014 0.91016 D65 -0.68537 0.00000 0.00001 0.00012 0.00013 -0.68524 D66 0.00023 0.00000 0.00000 0.00012 0.00013 0.00035 D67 -0.91037 0.00000 0.00001 0.00010 0.00011 -0.91026 D68 0.68525 0.00000 0.00001 -0.00020 -0.00019 0.68506 D69 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D70 -0.95231 0.00000 -0.00001 0.00079 0.00078 -0.95153 D71 0.95116 0.00000 -0.00001 0.00067 0.00066 0.95182 D72 -0.00122 0.00000 -0.00002 0.00158 0.00156 0.00034 D73 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D74 0.32820 0.00000 -0.00007 0.00354 0.00347 0.33167 D75 -0.31294 0.00000 -0.00006 0.00263 0.00258 -0.31036 D76 0.01533 0.00001 -0.00012 0.00605 0.00593 0.02126 D77 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D78 -0.32882 0.00000 0.00004 -0.00258 -0.00253 -0.33135 D79 0.31272 0.00000 0.00005 -0.00248 -0.00243 0.31030 D80 -0.01602 0.00000 0.00010 -0.00518 -0.00508 -0.02110 D81 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D82 -0.95081 0.00000 0.00002 -0.00078 -0.00077 -0.95158 D83 0.95244 0.00000 0.00002 -0.00116 -0.00114 0.95130 D84 0.00157 0.00000 0.00003 -0.00182 -0.00179 -0.00022 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.044051 0.001800 NO RMS Displacement 0.008306 0.001200 NO Predicted change in Energy=-5.915206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 00:14:24 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.022651 0.014590 -0.257303 2 7 0 0.007316 -0.004666 2.122192 3 6 0 1.173449 0.004932 2.821834 4 6 0 -1.167599 -0.024572 2.806713 5 6 0 1.206437 -0.004976 4.226639 6 6 0 -1.218324 -0.035535 4.211063 7 6 0 -0.010478 -0.025562 4.934215 8 1 0 2.087769 0.020771 2.236441 9 1 0 -2.074469 -0.031674 2.209704 10 1 0 2.160418 0.003286 4.744485 11 1 0 -2.178772 -0.051414 4.716627 12 1 0 -0.017322 -0.033617 6.020740 13 47 0 -0.006683 0.047459 -4.614263 14 47 0 -1.454516 1.409066 -2.364336 15 47 0 -1.434429 -1.370786 -2.385231 16 47 0 1.469340 -1.348355 -2.403526 17 47 0 1.448105 1.430611 -2.382486 18 47 0 0.014648 -2.731306 -4.441628 19 47 0 3.847671 0.063156 -2.886176 20 47 0 -0.026925 2.822950 -4.399322 21 47 0 -3.844600 0.004904 -2.805589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379623 0.000000 3 C 3.287175 1.359948 0.000000 4 C 3.287313 1.359924 2.341283 0.000000 5 C 4.637615 2.422105 1.405227 2.766338 0.000000 6 C 4.637761 2.422091 2.766256 1.405308 2.425004 7 C 5.191779 2.812157 2.421728 2.421817 1.407824 8 H 3.237825 2.083743 1.085780 3.305252 2.176763 9 H 3.238236 2.083798 3.305301 1.085764 3.851374 10 H 5.439491 3.392983 2.161180 3.851160 1.085501 11 H 5.439724 3.392972 3.851078 2.161240 3.420802 12 H 6.278356 3.898733 3.413564 3.413676 2.171913 13 Ag 4.357183 6.736671 7.529280 7.511579 8.923899 14 Ag 2.926802 4.925904 5.981150 5.373769 7.247147 15 Ag 2.927529 4.925625 5.983908 5.370268 7.249582 16 Ag 2.925201 4.942179 5.405860 5.987691 6.769998 17 Ag 2.924625 4.942470 5.403049 5.990597 6.767558 18 Ag 5.004856 7.107626 7.847783 7.827041 9.164720 19 Ag 4.641564 6.311630 6.303668 7.587465 7.587680 20 Ag 5.004564 7.108216 7.843929 7.831760 9.161089 21 Ag 4.631359 6.254628 7.539808 6.218130 8.658251 6 7 8 9 10 6 C 0.000000 7 C 1.407814 0.000000 8 H 3.851305 3.418007 0.000000 9 H 2.176795 3.418049 4.162654 0.000000 10 H 3.420810 2.179361 2.509157 4.935646 0.000000 11 H 1.085499 2.179338 4.935576 2.509169 4.339624 12 H 2.171944 1.086576 4.330738 4.330803 2.524428 13 Ag 8.908498 9.548758 7.163769 7.130815 9.606480 14 Ag 6.736359 7.577088 5.970117 4.835485 8.098105 15 Ag 6.733550 7.577042 5.975129 4.828695 8.102090 16 Ag 7.259464 7.601453 4.877115 5.964404 7.307433 17 Ag 7.261839 7.601448 4.871478 5.969506 7.303312 18 Ag 9.146390 9.758489 7.514543 7.476138 9.821761 19 Ag 8.720369 8.720762 5.416664 7.813368 7.815203 20 Ag 9.150360 9.758545 7.507162 7.484686 9.815507 21 Ag 7.492154 8.637476 7.785585 5.318634 9.646962 11 12 13 14 15 11 H 0.000000 12 H 2.524459 0.000000 13 Ag 9.580880 10.635318 0.000000 14 Ag 7.266195 8.628810 3.002060 0.000000 15 Ag 7.261623 8.628822 3.003075 2.780003 0.000000 16 Ag 8.104773 8.654880 3.002383 4.019184 2.903914 17 Ag 8.108516 8.654804 3.001724 2.902757 4.019557 18 Ag 9.791146 10.804614 2.784204 4.859656 2.860001 19 Ag 9.702255 9.709824 4.224048 5.495177 5.496155 20 Ag 9.797598 10.804525 2.783876 2.859764 4.860561 21 Ag 7.704666 9.620480 4.242962 2.806934 2.806804 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779127 0.000000 18 Ag 2.860514 4.859672 0.000000 19 Ag 2.807450 2.807411 4.992045 0.000000 20 Ag 4.860227 2.860411 5.554573 4.991851 0.000000 21 Ag 5.498266 5.497671 5.005723 7.692914 5.005598 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 2.107606 -0.072017 -0.000507 2 7 0 4.486824 -0.115886 0.000299 3 6 0 5.157138 -1.299145 -0.005472 4 6 0 5.200501 1.041710 0.005646 5 6 0 6.560722 -1.367083 -0.006124 6 6 0 6.605720 1.057476 0.005391 7 6 0 7.298496 -0.168071 -0.000606 8 1 0 4.549071 -2.198676 -0.009574 9 1 0 4.626314 1.963215 0.010178 10 1 0 7.054592 -2.333717 -0.010834 11 1 0 7.135133 2.005110 0.009783 12 1 0 8.384885 -0.188266 -0.000975 13 47 0 -2.247400 0.065720 -0.000046 14 47 0 0.027030 1.446448 -1.390343 15 47 0 0.027595 1.448319 1.389659 16 47 0 -0.063116 -1.454178 1.390320 17 47 0 -0.063500 -1.454897 -1.388806 18 47 0 -2.053410 0.061512 2.777388 19 47 0 -0.615921 -3.830542 0.001409 20 47 0 -2.053946 0.059199 -2.777184 21 47 0 -0.343518 3.857548 -0.001757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762918 0.0696372 0.0565850 Leave Link 202 at Fri Jul 18 00:14:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3669256100 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 Fri Jul 18 00:14:46 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 00:15:11 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 00:15:22 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4295408647 Leave Link 401 at Fri Jul 18 00:15:50 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74035836988 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74035836988 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41957654106 Delta-E= -3.679218171181 Rises=F Damp=F DIIS: error= 1.36D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41957654106 IErMin= 2 ErrMin= 1.36D-01 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30390678440 Delta-E= 1.115669756659 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41957654106 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.50D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.24D-01 E= -1706.15946078249 Delta-E= -2.855553998083 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15946078249 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.473D-01 0.407D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.392D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.90D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.85D-01 E= -1706.01243131679 Delta-E= 0.147029465698 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15946078249 IErMin= 4 ErrMin= 1.71D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28827488626 Delta-E= -0.275843569470 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28827488626 IErMin= 6 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 Coeff-Com: -0.143D-02-0.229D-02-0.902D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361321022 Delta-E= -0.015338323966 Rises=F Damp=F DIIS: error= 4.56D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361321022 IErMin= 7 ErrMin= 4.56D-03 ErrMax= 4.56D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02 Coeff-Com: -0.309D-03-0.585D-03-0.922D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.693D-01 Coeff-En: 0.931D+00 Coeff: -0.295D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556424150 Delta-E= -0.001951031279 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556424150 IErMin= 8 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.261D-04 0.191D-03-0.375D-02 0.129D-01-0.212D-02 0.126D+00 Coeff-Com: 0.330D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.565D-01 0.944D+00 Coeff: -0.257D-04 0.189D-03-0.370D-02 0.128D-01-0.209D-02 0.125D+00 Coeff: 0.326D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575838108 Delta-E= -0.000194139578 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575838108 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.885D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.884D-04-0.145D-02 0.315D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.66D-01 7.24D-01 E= -1706.30576385523 Delta-E= -0.000005474154 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576385523 IErMin=10 ErrMin= 8.11D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-05-0.166D-05-0.881D-04-0.956D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.705D-05-0.166D-05-0.881D-04-0.956D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.18D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576474533 Delta-E= -0.000000890094 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576474533 IErMin=11 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.423D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.87D-05 DE=-8.90D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576482053 Delta-E= -0.000000075199 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576482053 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-06-0.134D-05 0.254D-04-0.181D-03-0.660D-04-0.449D-03 Coeff-Com: 0.803D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.631D-06-0.134D-05 0.254D-04-0.181D-03-0.660D-04-0.449D-03 Coeff: 0.803D-04 0.158D-02 0.214D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=2.45D-05 DE=-7.52D-08 OVMax= 8.02D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576482902 Delta-E= -0.000000008488 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576482902 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-06-0.253D-06 0.560D-05-0.431D-04 0.568D-05-0.197D-03 Coeff-Com: -0.618D-03-0.117D-02-0.376D-02-0.417D-02 0.253D-01 0.260D+00 Coeff-Com: 0.725D+00 Coeff: -0.172D-06-0.253D-06 0.560D-05-0.431D-04 0.568D-05-0.197D-03 Coeff: -0.618D-03-0.117D-02-0.376D-02-0.417D-02 0.253D-01 0.260D+00 Coeff: 0.725D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=8.45D-06 DE=-8.49D-09 OVMax= 5.17D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576482868 Delta-E= 0.000000000335 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576482902 IErMin=14 ErrMin= 5.21D-07 ErrMax= 5.21D-07 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-07 0.840D-07-0.453D-06 0.477D-05 0.100D-04-0.358D-04 Coeff-Com: -0.292D-03-0.720D-03-0.402D-02-0.859D-02-0.136D-01 0.191D-01 Coeff-Com: 0.358D+00 0.650D+00 Coeff: -0.608D-07 0.840D-07-0.453D-06 0.477D-05 0.100D-04-0.358D-04 Coeff: -0.292D-03-0.720D-03-0.402D-02-0.859D-02-0.136D-01 0.191D-01 Coeff: 0.358D+00 0.650D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=3.40D-06 DE= 3.35D-10 OVMax= 2.16D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.09D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.24D-01 E= -1706.30576482503 Delta-E= 0.000000003653 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576482902 IErMin=15 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-07 0.103D-06-0.917D-06 0.805D-05 0.554D-05 0.591D-07 Coeff-Com: -0.104D-03-0.287D-03-0.197D-02-0.470D-02-0.112D-01-0.235D-01 Coeff-Com: 0.140D+00 0.393D+00 0.509D+00 Coeff: -0.459D-07 0.103D-06-0.917D-06 0.805D-05 0.554D-05 0.591D-07 Coeff: -0.104D-03-0.287D-03-0.197D-02-0.470D-02-0.112D-01-0.235D-01 Coeff: 0.140D+00 0.393D+00 0.509D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=1.66D-06 DE= 3.65D-09 OVMax= 7.63D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.23D-01 1.17D+00 1.03D+00 8.02D-01 E= -1706.30576482615 Delta-E= -0.000000001124 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576482902 IErMin=16 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-07 0.169D-07-0.406D-06 0.364D-05 0.439D-06 0.964D-05 Coeff-Com: 0.299D-04 0.578D-04 0.132D-03-0.279D-04-0.290D-02-0.238D-01 Coeff-Com: -0.174D-01 0.535D-01 0.285D+00 0.705D+00 Coeff: -0.187D-07 0.169D-07-0.406D-06 0.364D-05 0.439D-06 0.964D-05 Coeff: 0.299D-04 0.578D-04 0.132D-03-0.279D-04-0.290D-02-0.238D-01 Coeff: -0.174D-01 0.535D-01 0.285D+00 0.705D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=8.97D-07 DE=-1.12D-09 OVMax= 5.39D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.07D+00 1.00D+00 CP: 8.67D-01 E= -1706.30576482595 Delta-E= 0.000000000200 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576482902 IErMin=17 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-08-0.179D-07-0.878D-07 0.112D-05-0.687D-06 0.597D-05 Coeff-Com: 0.381D-04 0.901D-04 0.478D-03 0.887D-03 0.369D-04-0.120D-01 Coeff-Com: -0.357D-01-0.309D-01 0.997D-01 0.463D+00 0.514D+00 Coeff: 0.181D-08-0.179D-07-0.878D-07 0.112D-05-0.687D-06 0.597D-05 Coeff: 0.381D-04 0.901D-04 0.478D-03 0.887D-03 0.369D-04-0.120D-01 Coeff: -0.357D-01-0.309D-01 0.997D-01 0.463D+00 0.514D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=2.34D-07 DE= 2.00D-10 OVMax= 1.59D-06 SCF Done: E(RB+HF-LYP) = -1706.30576483 A.U. after 17 cycles Convg = 0.9023D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794658535D+02 PE=-1.014432759331D+04 EE= 4.434175437018D+03 Leave Link 502 at Fri Jul 18 00:28:09 2008, MaxMem= 1009254400 cpu: 2899.9 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 00:28:43 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 00:28:54 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 00:31:31 2008, MaxMem= 1009254400 cpu: 582.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.02164919D+00-6.83527271D-02-2.42512170D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000025869 -0.000017492 -0.000000887 2 7 -0.000017555 0.000007399 0.000018533 3 6 -0.000010922 -0.000003873 -0.000010772 4 6 0.000008407 -0.000000254 -0.000014077 5 6 -0.000001716 -0.000001211 0.000005254 6 6 -0.000001816 -0.000001059 0.000003993 7 6 -0.000003078 0.000000511 -0.000005140 8 1 0.000000100 0.000002091 0.000000981 9 1 -0.000001681 0.000002194 -0.000001442 10 1 -0.000002358 0.000000105 0.000001719 11 1 -0.000002299 0.000000007 -0.000000875 12 1 -0.000003041 -0.000000417 0.000001015 13 47 0.000027894 -0.000030611 -0.000022388 14 47 -0.000024365 0.000016296 0.000014240 15 47 0.000027548 -0.000003134 -0.000003798 16 47 -0.000032010 0.000001563 0.000010969 17 47 0.000012079 0.000008155 0.000023758 18 47 0.000006411 0.000014573 -0.000000183 19 47 0.000005323 -0.000002651 -0.000014750 20 47 0.000005893 0.000009995 -0.000016632 21 47 -0.000018683 -0.000002187 0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032010 RMS 0.000012407 Leave Link 716 at Fri Jul 18 00:31:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017467 RMS 0.000003849 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 56 Trust test=-2.37D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.90832. Iteration 1 RMS(Cart)= 0.00721540 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49683 0.00000 -0.00005 0.00000 -0.00005 4.49679 R2 5.53085 0.00000 0.00156 0.00000 0.00156 5.53241 R3 5.53223 -0.00001 -0.00277 0.00000 -0.00277 5.52945 R4 5.52783 0.00000 -0.00211 0.00000 -0.00211 5.52572 R5 5.52674 0.00000 0.00285 0.00000 0.00285 5.52959 R6 2.56993 -0.00001 -0.00006 0.00000 -0.00006 2.56987 R7 2.56988 -0.00001 -0.00005 0.00000 -0.00005 2.56983 R8 2.65549 0.00000 0.00004 0.00000 0.00004 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65565 0.00000 0.00001 0.00000 0.00001 2.65566 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66040 0.00000 -0.00001 0.00000 -0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 -0.00001 0.00000 -0.00001 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R17 5.67307 0.00002 0.00146 0.00000 0.00146 5.67453 R18 5.67499 0.00000 0.00062 0.00000 0.00062 5.67561 R19 5.67368 0.00000 0.00124 0.00000 0.00124 5.67492 R20 5.67244 0.00001 0.00183 0.00000 0.00183 5.67427 R21 5.26138 -0.00001 -0.00098 0.00000 -0.00098 5.26041 R22 7.98229 -0.00001 0.00591 0.00000 0.00591 7.98821 R23 5.26076 0.00000 0.00063 0.00000 0.00063 5.26139 R24 8.01804 0.00001 -0.00329 0.00000 -0.00329 8.01474 R25 5.25344 0.00000 -0.00001 0.00000 -0.00001 5.25344 R26 5.48542 0.00001 0.00218 0.00000 0.00219 5.48760 R27 5.40417 0.00001 -0.00006 0.00000 -0.00006 5.40411 R28 5.30434 0.00000 -0.00003 0.00000 -0.00003 5.30431 R29 5.48760 -0.00002 -0.00329 0.00000 -0.00329 5.48431 R30 5.40462 0.00000 0.00062 0.00000 0.00062 5.40524 R31 5.30409 0.00000 0.00102 0.00000 0.00102 5.30511 R32 5.25179 0.00000 0.00029 0.00000 0.00029 5.25208 R33 5.40559 0.00000 0.00040 0.00000 0.00040 5.40599 R34 5.30531 0.00001 0.00047 0.00000 0.00047 5.30578 R35 5.30524 0.00001 0.00001 0.00000 0.00001 5.30525 R36 5.40539 0.00001 -0.00066 0.00000 -0.00066 5.40473 A1 2.37528 0.00000 -0.00214 0.00000 -0.00214 2.37314 A2 2.37430 0.00000 0.00671 0.00000 0.00671 2.38101 A3 2.39363 0.00000 0.00225 0.00000 0.00225 2.39588 A4 2.39451 0.00000 -0.00671 0.00000 -0.00671 2.38779 A5 1.51417 0.00000 -0.00002 0.00000 -0.00002 1.51415 A6 1.51429 0.00000 -0.00005 0.00000 -0.00005 1.51424 A7 2.10465 0.00000 0.00003 0.00000 0.00003 2.10467 A8 2.10483 -0.00001 -0.00009 0.00000 -0.00009 2.10474 A9 2.07371 0.00001 0.00007 0.00000 0.00007 2.07377 A10 2.13458 0.00000 -0.00004 0.00000 -0.00004 2.13454 A11 2.03176 0.00000 0.00006 0.00000 0.00006 2.03182 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13449 0.00000 -0.00002 0.00000 -0.00002 2.13447 A14 2.03190 0.00000 0.00003 0.00000 0.00003 2.03192 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07403 0.00000 -0.00001 0.00000 -0.00001 2.07402 A17 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A18 2.11765 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07407 0.00000 -0.00002 0.00000 -0.00002 2.07405 A20 2.09148 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11763 0.00000 0.00001 0.00000 0.00001 2.11764 A22 2.07550 0.00000 0.00002 0.00000 0.00002 2.07552 A23 2.10381 0.00000 -0.00001 0.00000 -0.00001 2.10381 A24 2.10388 0.00000 -0.00002 0.00000 -0.00002 2.10386 A25 1.46672 0.00000 -0.00053 0.00000 -0.00053 1.46618 A26 1.99314 0.00000 -0.00003 0.00000 -0.00003 1.99311 A27 1.70296 0.00000 -0.00084 0.00000 -0.00084 1.70211 A28 1.46678 0.00000 -0.00043 0.00000 -0.00043 1.46635 A29 1.70310 0.00000 -0.00153 0.00000 -0.00153 1.70156 A30 1.99333 0.00000 -0.00047 0.00000 -0.00047 1.99287 A31 1.99350 0.00000 -0.00066 0.00000 -0.00066 1.99283 A32 1.69728 0.00000 -0.00007 0.00000 -0.00007 1.69721 A33 1.99333 0.00000 -0.00016 0.00000 -0.00016 1.99316 A34 1.69720 0.00000 0.00061 0.00000 0.00061 1.69782 A35 1.54214 0.00000 -0.00045 0.00000 -0.00045 1.54170 A36 3.00226 0.00000 -0.00051 0.00000 -0.00051 3.00175 A37 1.54128 0.00000 0.00002 0.00000 0.00002 1.54130 A38 1.54214 0.00000 -0.00016 0.00000 -0.00016 1.54197 A39 2.27972 0.00000 -0.00055 0.00000 -0.00055 2.27916 A40 1.54130 0.00000 0.00009 0.00000 0.00009 1.54140 A41 1.65092 0.00000 -0.00010 0.00000 -0.00010 1.65082 A42 2.08966 0.00000 -0.00016 0.00000 -0.00016 2.08950 A43 1.88029 0.00000 0.00029 0.00000 0.00029 1.88058 A44 1.57095 0.00000 -0.00046 0.00000 -0.00046 1.57049 A45 2.07764 0.00000 -0.00010 0.00000 -0.00010 2.07754 A46 2.59477 0.00000 -0.00068 0.00000 -0.00068 2.59409 A47 2.16582 0.00000 -0.00076 0.00000 -0.00076 2.16506 A48 1.65028 0.00000 0.00090 0.00000 0.00090 1.65118 A49 2.08929 0.00000 0.00057 0.00000 0.00057 2.08986 A50 1.88000 0.00000 0.00113 0.00000 0.00113 1.88114 A51 1.57034 0.00000 0.00051 0.00000 0.00051 1.57085 A52 2.07687 0.00000 -0.00007 0.00000 -0.00007 2.07680 A53 2.59426 0.00000 -0.00006 0.00000 -0.00006 2.59421 A54 2.16584 0.00000 -0.00184 0.00000 -0.00184 2.16400 A55 1.65138 0.00000 0.00065 0.00000 0.00065 1.65203 A56 2.09037 0.00000 0.00043 0.00000 0.00043 2.09080 A57 1.88688 0.00000 -0.00037 0.00000 -0.00037 1.88651 A58 1.57083 0.00000 0.00053 0.00000 0.00053 1.57136 A59 2.59073 0.00000 0.00099 0.00000 0.00099 2.59172 A60 2.07709 0.00000 -0.00012 0.00000 -0.00012 2.07697 A61 2.15483 -0.00001 0.00064 0.00000 0.00064 2.15547 A62 1.65183 0.00000 -0.00042 0.00000 -0.00042 1.65141 A63 1.88718 0.00000 -0.00153 0.00000 -0.00153 1.88565 A64 2.09058 0.00000 -0.00038 0.00000 -0.00038 2.09020 A65 1.57106 0.00000 -0.00059 0.00000 -0.00059 1.57048 A66 2.59096 0.00000 0.00011 0.00000 0.00011 2.59107 A67 2.07754 0.00000 -0.00003 0.00000 -0.00003 2.07752 A68 2.15478 0.00000 0.00201 0.00000 0.00201 2.15679 D1 -2.38268 0.00000 -0.00287 0.00000 -0.00286 -2.38554 D2 0.75815 0.00000 -0.00318 0.00000 -0.00317 0.75498 D3 2.39294 0.00000 -0.00751 0.00000 -0.00751 2.38543 D4 -0.74941 0.00000 -0.00782 0.00000 -0.00782 -0.75724 D5 0.77973 0.00000 -0.01724 0.00000 -0.01724 0.76249 D6 -2.36263 0.00000 -0.01755 0.00000 -0.01755 -2.38018 D7 -0.76778 -0.00001 -0.01249 0.00000 -0.01250 -0.78028 D8 2.37305 0.00000 -0.01280 0.00000 -0.01281 2.36024 D9 -3.12799 0.00000 -0.00961 0.00000 -0.00961 -3.13760 D10 2.21465 0.00001 -0.00958 0.00000 -0.00958 2.20507 D11 -1.46191 0.00000 -0.01084 0.00000 -0.01085 -1.47275 D12 -0.00057 0.00000 0.00019 0.00000 0.00019 -0.00038 D13 -0.94112 0.00000 0.00022 0.00000 0.00022 -0.94090 D14 1.66551 0.00000 -0.00104 0.00000 -0.00104 1.66447 D15 3.12893 0.00000 -0.00363 0.00000 -0.00362 3.12531 D16 -2.21413 0.00000 -0.00361 0.00000 -0.00361 -2.21774 D17 1.46345 -0.00001 -0.00278 0.00000 -0.00278 1.46067 D18 0.00036 0.00000 -0.00011 0.00000 -0.00011 0.00025 D19 0.94048 0.00000 -0.00010 0.00000 -0.00010 0.94038 D20 -1.66512 0.00000 0.00073 0.00000 0.00073 -1.66439 D21 3.12771 0.00000 0.00979 0.00000 0.00979 3.13749 D22 2.18716 0.00000 0.00994 0.00000 0.00994 2.19710 D23 -1.49890 0.00000 0.01127 0.00000 0.01127 -1.48763 D24 0.00057 0.00000 -0.00019 0.00000 -0.00019 0.00038 D25 -0.93998 0.00000 -0.00004 0.00000 -0.00004 -0.94001 D26 1.65715 0.00000 0.00130 0.00000 0.00130 1.65845 D27 -3.12865 0.00000 0.00346 0.00000 0.00346 -3.12519 D28 1.49749 0.00001 0.00249 0.00000 0.00249 1.49999 D29 -2.18785 0.00000 0.00330 0.00000 0.00330 -2.18455 D30 -0.00036 0.00000 0.00011 0.00000 0.00011 -0.00025 D31 -1.65740 0.00000 -0.00085 0.00000 -0.00085 -1.65825 D32 0.94044 0.00000 -0.00004 0.00000 -0.00004 0.94040 D33 3.14082 0.00000 -0.00027 0.00000 -0.00027 3.14055 D34 -0.00079 0.00000 -0.00020 0.00000 -0.00020 -0.00099 D35 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 D36 3.14155 0.00000 0.00011 0.00000 0.00011 -3.14152 D37 -3.14082 0.00000 0.00028 0.00000 0.00028 -3.14055 D38 0.00078 0.00000 0.00022 0.00000 0.00022 0.00100 D39 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D40 -3.14156 0.00000 -0.00008 0.00000 -0.00008 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 -3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14152 D44 0.00003 0.00000 -0.00008 0.00000 -0.00008 -0.00005 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14155 D47 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D49 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D50 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14157 D51 -3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14157 D52 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D53 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D54 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D55 3.14157 0.00000 0.00006 0.00000 0.00006 -3.14155 D56 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 D57 0.00056 0.00000 -0.00018 0.00000 -0.00018 0.00037 D58 0.91166 0.00000 -0.00048 0.00000 -0.00048 0.91117 D59 -0.68720 0.00000 0.00040 0.00000 0.00040 -0.68680 D60 -0.00035 0.00000 0.00011 0.00000 0.00011 -0.00024 D61 0.68735 0.00000 -0.00029 0.00000 -0.00029 0.68706 D62 -0.91159 0.00000 0.00065 0.00000 0.00065 -0.91093 D63 -0.00056 0.00000 0.00018 0.00000 0.00018 -0.00037 D64 0.91016 0.00000 -0.00013 0.00000 -0.00013 0.91003 D65 -0.68524 0.00000 -0.00011 0.00000 -0.00011 -0.68535 D66 0.00035 0.00000 -0.00011 0.00000 -0.00011 0.00024 D67 -0.91026 0.00000 -0.00009 0.00000 -0.00009 -0.91036 D68 0.68506 0.00000 0.00018 0.00000 0.00018 0.68524 D69 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D70 -0.95153 0.00000 -0.00072 0.00000 -0.00072 -0.95225 D71 0.95182 0.00000 -0.00061 0.00000 -0.00061 0.95121 D72 0.00034 0.00000 -0.00143 0.00000 -0.00143 -0.00109 D73 0.00005 0.00000 -0.00011 0.00000 -0.00011 -0.00006 D74 0.33167 0.00000 -0.00322 0.00000 -0.00322 0.32846 D75 -0.31036 0.00000 -0.00240 0.00000 -0.00240 -0.31276 D76 0.02126 0.00001 -0.00550 0.00000 -0.00550 0.01576 D77 0.00005 0.00000 -0.00011 0.00000 -0.00011 -0.00006 D78 -0.33135 -0.00001 0.00234 0.00000 0.00234 -0.32901 D79 0.31030 0.00000 0.00226 0.00000 0.00226 0.31255 D80 -0.02110 -0.00001 0.00471 0.00000 0.00471 -0.01639 D81 -0.00005 0.00000 0.00011 0.00000 0.00011 0.00006 D82 -0.95158 0.00000 0.00071 0.00000 0.00071 -0.95086 D83 0.95130 0.00000 0.00105 0.00000 0.00105 0.95236 D84 -0.00022 0.00000 0.00166 0.00000 0.00166 0.00144 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.037759 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy=-1.940459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 00:31:53 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017502 0.003958 -0.257318 2 7 0 0.005709 -0.008572 2.122218 3 6 0 1.172915 -0.005374 2.820064 4 6 0 -1.168301 -0.017803 2.808463 5 6 0 1.207910 -0.011289 4.224866 6 6 0 -1.217039 -0.024156 4.212916 7 6 0 -0.008078 -0.020845 4.934256 8 1 0 2.086472 0.002104 2.233311 9 1 0 -2.076085 -0.020008 2.212799 10 1 0 2.162686 -0.008426 4.741302 11 1 0 -2.176827 -0.031432 4.719929 12 1 0 -0.013380 -0.025568 6.020814 13 47 0 -0.005276 0.051929 -4.615155 14 47 0 -1.460612 1.402302 -2.362269 15 47 0 -1.431175 -1.377387 -2.391575 16 47 0 1.470804 -1.346679 -2.405333 17 47 0 1.443113 1.432312 -2.376209 18 47 0 0.024132 -2.726779 -4.451357 19 47 0 3.847546 0.072007 -2.876078 20 47 0 -0.033339 2.826874 -4.389970 21 47 0 -3.844988 -0.007904 -2.814883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379598 0.000000 3 C 3.287148 1.359915 0.000000 4 C 3.287190 1.359896 2.341278 0.000000 5 C 4.637594 2.422070 1.405250 2.766336 0.000000 6 C 4.637658 2.422060 2.766274 1.405313 2.425012 7 C 5.191697 2.812099 2.421734 2.421801 1.407818 8 H 3.237881 2.083754 1.085781 3.305260 2.176773 9 H 3.238079 2.083795 3.305296 1.085768 3.851378 10 H 5.439501 3.392956 2.161206 3.851159 1.085501 11 H 5.439607 3.392947 3.851096 2.161252 3.420810 12 H 6.278277 3.898680 3.413577 3.413663 2.171908 13 Ag 4.358160 6.737653 7.528206 7.514492 8.923104 14 Ag 2.927628 4.924559 5.981102 5.370160 7.246350 15 Ag 2.926061 4.930783 5.985389 5.381262 7.253157 16 Ag 2.924085 4.943252 5.403018 5.992867 6.768449 17 Ag 2.926134 4.937420 5.398258 5.983573 6.761175 18 Ag 5.004691 7.113429 7.848522 7.839990 9.167991 19 Ag 4.640234 6.304693 6.293303 7.581609 7.576148 20 Ag 5.005022 7.102806 7.839723 7.822900 9.154849 21 Ag 4.632505 6.261216 7.545328 6.227903 8.665440 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851325 3.418006 0.000000 9 H 2.176797 3.418038 4.162665 0.000000 10 H 3.420816 2.179358 2.509170 4.935650 0.000000 11 H 1.085499 2.179340 4.935596 2.509180 4.339627 12 H 2.171932 1.086581 4.330741 4.330792 2.524423 13 Ag 8.911173 9.549689 7.160962 7.135431 9.604529 14 Ag 6.732546 7.574595 5.971743 4.830426 8.098096 15 Ag 6.745102 7.585066 5.972136 4.843413 8.103569 16 Ag 7.264625 7.603584 4.869833 5.972237 7.303698 17 Ag 7.253570 7.593452 4.868992 5.962632 7.297429 18 Ag 9.160475 9.767950 7.508983 7.493230 9.821804 19 Ag 8.712812 8.710670 5.404824 7.809899 7.801903 20 Ag 9.139976 9.749427 7.506049 7.474897 9.810279 21 Ag 7.503089 8.647035 7.788875 5.329798 9.653397 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584695 10.636254 0.000000 14 Ag 7.261273 8.626087 3.002832 0.000000 15 Ag 7.276063 8.637468 3.003404 2.779999 0.000000 16 Ag 8.111994 8.657256 3.003037 4.018948 2.902174 17 Ag 8.099487 8.646200 3.002694 2.903914 4.019475 18 Ag 9.809261 10.815004 2.783687 4.859841 2.860328 19 Ag 9.695519 9.699018 4.227178 5.496382 5.495487 20 Ag 9.785433 10.794500 2.784208 2.859734 4.860384 21 Ag 7.717299 9.630736 4.241219 2.806918 2.807341 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779281 0.000000 18 Ag 2.860726 4.859813 0.000000 19 Ag 2.807699 2.807417 4.993316 0.000000 20 Ag 4.860018 2.860061 5.554289 4.994240 0.000000 21 Ag 5.497062 5.498242 5.004040 7.693192 5.004550 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108152 -0.055004 -0.011664 2 7 0 -4.487513 -0.088449 -0.008653 3 6 0 -5.163023 -1.268720 -0.012641 4 6 0 -5.195983 1.072300 -0.001658 5 6 0 -6.566915 -1.330426 -0.009802 6 6 0 -6.601119 1.094318 0.001581 7 6 0 -7.299325 -0.128147 -0.002561 8 1 0 -4.558985 -2.170955 -0.018132 9 1 0 -4.617698 1.991251 0.001384 10 1 0 -7.065090 -2.294855 -0.013171 11 1 0 -7.126310 2.044292 0.007220 12 1 0 -8.385795 -0.143511 -0.000189 13 47 0 2.248689 0.050362 0.008288 14 47 0 -0.022378 1.449039 1.387765 15 47 0 -0.011061 1.447706 -1.392210 16 47 0 0.058025 -1.453645 -1.390706 17 47 0 0.046920 -1.454047 1.388553 18 47 0 2.066946 0.045366 -2.769455 19 47 0 0.583288 -3.834920 0.000984 20 47 0 2.041528 0.046636 2.784775 21 47 0 0.375442 3.855464 -0.001353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762844 0.0696398 0.0565809 Leave Link 202 at Fri Jul 18 00:32:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2787635857 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 Fri Jul 18 00:32:15 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 00:32:41 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 00:32:52 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5594738488 Leave Link 401 at Fri Jul 18 00:33:21 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1700.74026622621 DIIS: error= 1.51D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1700.74026622621 IErMin= 1 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 1.72D+00 BMatP= 1.72D+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 Recover alternate guess density for next cycle. RMSDP=2.88D-02 MaxDP=1.58D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 8.25D-01 E= -1704.41959539782 Delta-E= -3.679329171611 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41959539782 IErMin= 2 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.36D+00 DE=-3.68D+00 OVMax= 4.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-02 CP: 7.82D-01 3.71D-01 E= -1703.30424028250 Delta-E= 1.115355115321 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41959539782 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 1.72D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.49D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.35D-03 CP: 8.17D-01 2.97D-01 5.25D-01 E= -1706.15954466674 Delta-E= -2.855304384238 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15954466674 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.72D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.473D-01 0.406D-01 0.103D+00 0.809D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01 0.337D-01 0.855D-01 0.842D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.38D-01 DE=-2.86D+00 OVMax= 3.55D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-03 CP: 8.18D-01 3.15D-01 5.94D-01 6.86D-01 E= -1706.01254628122 Delta-E= 0.146998385520 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15954466674 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.630D+00 0.370D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=1.60D-01 DE= 1.47D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 8.15D-01 3.03D-01 5.79D-01 8.01D-01 4.69D-01 E= -1706.28828616611 Delta-E= -0.275739884888 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28828616611 IErMin= 6 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: -0.143D-02-0.229D-02-0.901D-02 0.339D+00 0.190D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.590D-01 0.000D+00 0.941D+00 Coeff: -0.134D-02-0.215D-02-0.847D-02 0.322D+00 0.179D+00 0.512D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.60D-02 DE=-2.76D-01 OVMax= 5.31D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.60D-01 4.22D-01 CP: 6.12D-01 E= -1706.30361758347 Delta-E= -0.015331417359 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361758347 IErMin= 7 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.309D-03-0.585D-03-0.921D-02 0.110D+00 0.477D-01 0.341D+00 Coeff-Com: 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.691D-01 Coeff-En: 0.931D+00 Coeff: -0.294D-03-0.558D-03-0.880D-02 0.105D+00 0.455D-01 0.329D+00 Coeff: 0.531D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.53D-02 OVMax= 1.75D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.26D-01 CP: 6.92D-01 6.71D-01 E= -1706.30556570863 Delta-E= -0.001948125161 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30556570863 IErMin= 8 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.262D-04 0.191D-03-0.375D-02 0.129D-01-0.212D-02 0.126D+00 Coeff-Com: 0.330D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.566D-01 0.943D+00 Coeff: -0.259D-04 0.189D-03-0.370D-02 0.128D-01-0.209D-02 0.125D+00 Coeff: 0.327D+00 0.542D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=3.34D-03 DE=-1.95D-03 OVMax= 3.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.09D-01 7.11D-01 6.63D-01 E= -1706.30575970549 Delta-E= -0.000193996862 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30575970549 IErMin= 9 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.417D-04 0.884D-04-0.145D-02 0.316D-02-0.279D-02 0.511D-01 Coeff-Com: 0.153D+00 0.279D+00 0.518D+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 0.100D+01 Coeff: 0.416D-04 0.883D-04-0.145D-02 0.316D-02-0.279D-02 0.510D-01 Coeff: 0.153D+00 0.279D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=5.92D-04 DE=-1.94D-04 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.65D-01 7.24D-01 E= -1706.30576517676 Delta-E= -0.000005471276 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576517676 IErMin=10 ErrMin= 8.10D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.165D-05-0.882D-04-0.952D-04-0.102D-02 0.587D-02 Coeff-Com: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Coeff: 0.706D-05-0.165D-05-0.882D-04-0.952D-04-0.102D-02 0.587D-02 Coeff: 0.287D-01 0.606D-01 0.294D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=2.27D-04 DE=-5.47D-06 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.07D-01 7.22D-01 6.70D-01 7.76D-01 8.31D-01 E= -1706.30576606520 Delta-E= -0.000000888434 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576606520 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff-Com: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Coeff: -0.422D-06-0.596D-05 0.358D-04-0.318D-03-0.417D-03 0.400D-03 Coeff: 0.768D-02 0.188D-01 0.138D+00 0.340D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.86D-05 DE=-8.88D-07 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.70D-01 7.88D-01 8.30D-01 CP: 8.04D-01 E= -1706.30576614020 Delta-E= -0.000000074996 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576614020 IErMin=12 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff-Com: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Coeff: 0.632D-06-0.134D-05 0.253D-04-0.181D-03-0.659D-04-0.448D-03 Coeff: 0.815D-04 0.158D-02 0.213D-01 0.608D-01 0.208D+00 0.709D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.44D-05 DE=-7.50D-08 OVMax= 7.97D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.23D-01 6.72D-01 7.91D-01 8.39D-01 CP: 8.49D-01 8.02D-01 E= -1706.30576614896 Delta-E= -0.000000008765 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576614896 IErMin=13 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06-0.252D-06 0.556D-05-0.429D-04 0.572D-05-0.196D-03 Coeff-Com: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff-Com: 0.726D+00 Coeff: -0.174D-06-0.252D-06 0.556D-05-0.429D-04 0.572D-05-0.196D-03 Coeff: -0.617D-03-0.117D-02-0.378D-02-0.423D-02 0.250D-01 0.259D+00 Coeff: 0.726D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.34D-06 DE=-8.76D-09 OVMax= 5.15D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.44D-01 CP: 8.53D-01 9.07D-01 1.05D+00 E= -1706.30576614859 Delta-E= 0.000000000367 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576614896 IErMin=14 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-07 0.877D-07-0.501D-06 0.520D-05 0.995D-05-0.340D-04 Coeff-Com: -0.287D-03-0.709D-03-0.399D-02-0.856D-02-0.138D-01 0.167D-01 Coeff-Com: 0.352D+00 0.659D+00 Coeff: -0.566D-07 0.877D-07-0.501D-06 0.520D-05 0.995D-05-0.340D-04 Coeff: -0.287D-03-0.709D-03-0.399D-02-0.856D-02-0.138D-01 0.167D-01 Coeff: 0.352D+00 0.659D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.32D-06 DE= 3.67D-10 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.63D-01 9.22D-01 1.13D+00 9.46D-01 E= -1706.30576614594 Delta-E= 0.000000002654 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576614896 IErMin=15 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 5.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-07 0.101D-06-0.907D-06 0.793D-05 0.533D-05 0.766D-06 Coeff-Com: -0.979D-04-0.272D-03-0.189D-02-0.452D-02-0.109D-01-0.240D-01 Coeff-Com: 0.133D+00 0.385D+00 0.524D+00 Coeff: -0.470D-07 0.101D-06-0.907D-06 0.793D-05 0.533D-05 0.766D-06 Coeff: -0.979D-04-0.272D-03-0.189D-02-0.452D-02-0.109D-01-0.240D-01 Coeff: 0.133D+00 0.385D+00 0.524D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=1.47D-06 DE= 2.65D-09 OVMax= 7.38D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.65D-01 9.22D-01 1.17D+00 1.04D+00 8.43D-01 E= -1706.30576614579 Delta-E= 0.000000000147 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576614896 IErMin=16 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-07 0.155D-07-0.397D-06 0.357D-05 0.402D-06 0.955D-05 Coeff-Com: 0.304D-04 0.593D-04 0.146D-03 0.732D-05-0.281D-02-0.235D-01 Coeff-Com: -0.182D-01 0.518D-01 0.304D+00 0.688D+00 Coeff: -0.177D-07 0.155D-07-0.397D-06 0.357D-05 0.402D-06 0.955D-05 Coeff: 0.304D-04 0.593D-04 0.146D-03 0.732D-05-0.281D-02-0.235D-01 Coeff: -0.182D-01 0.518D-01 0.304D+00 0.688D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=8.45D-07 DE= 1.47D-10 OVMax= 5.20D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 8.16D-01 3.00D-01 5.60D-01 8.54D-01 4.24D-01 CP: 7.06D-01 7.24D-01 6.72D-01 7.93D-01 8.46D-01 CP: 8.66D-01 9.24D-01 1.20D+00 1.08D+00 1.05D+00 CP: 8.20D-01 E= -1706.30576614600 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576614896 IErMin=17 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-08-0.178D-07-0.895D-07 0.113D-05-0.686D-06 0.601D-05 Coeff-Com: 0.383D-04 0.904D-04 0.479D-03 0.889D-03 0.277D-04-0.121D-01 Coeff-Com: -0.359D-01-0.311D-01 0.113D+00 0.467D+00 0.497D+00 Coeff: 0.171D-08-0.178D-07-0.895D-07 0.113D-05-0.686D-06 0.601D-05 Coeff: 0.383D-04 0.904D-04 0.479D-03 0.889D-03 0.277D-04-0.121D-01 Coeff: -0.359D-01-0.311D-01 0.113D+00 0.467D+00 0.497D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=2.30D-07 DE=-2.05D-10 OVMax= 1.55D-06 SCF Done: E(RB+HF-LYP) = -1706.30576615 A.U. after 17 cycles Convg = 0.9233D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794934367D+02 PE=-1.014415174083D+04 EE= 4.434087717663D+03 Leave Link 502 at Fri Jul 18 00:45:35 2008, MaxMem= 1009254400 cpu: 2880.3 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 00:46:08 2008, MaxMem= 1009254400 cpu: 89.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 00:46:19 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 00:48:56 2008, MaxMem= 1009254400 cpu: 584.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02186637D+00-5.20591497D-02 1.76889579D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019804 0.000038322 0.000003263 2 7 -0.000013730 -0.000013258 -0.000020773 3 6 0.000007184 0.000001277 0.000017032 4 6 -0.000009019 -0.000001399 0.000015352 5 6 0.000000147 0.000000503 -0.000008404 6 6 -0.000003248 0.000000442 -0.000009207 7 6 -0.000002078 -0.000000162 0.000009245 8 1 -0.000002348 -0.000001139 0.000000689 9 1 0.000000905 -0.000001343 -0.000000966 10 1 -0.000002514 -0.000000281 0.000001235 11 1 -0.000001151 -0.000000552 -0.000000682 12 1 -0.000002398 -0.000000648 -0.000001882 13 47 0.000021263 0.000000931 0.000013519 14 47 -0.000000407 -0.000013063 -0.000005190 15 47 -0.000020709 0.000003541 -0.000011972 16 47 0.000016759 0.000002837 -0.000003726 17 47 -0.000006633 -0.000022914 0.000005856 18 47 0.000003508 0.000001599 -0.000004034 19 47 -0.000014191 0.000004003 -0.000006124 20 47 0.000004028 0.000000450 -0.000005059 21 47 0.000004829 0.000000857 0.000011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038322 RMS 0.000010105 Leave Link 716 at Fri Jul 18 00:49:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011365 RMS 0.000003006 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 56 Eigenvalues --- 0.00018 0.00045 0.00109 0.00194 0.00370 Eigenvalues --- 0.00779 0.00916 0.01216 0.01636 0.01861 Eigenvalues --- 0.02000 0.02000 0.02003 0.02022 0.02065 Eigenvalues --- 0.02137 0.02160 0.02193 0.02622 0.02744 Eigenvalues --- 0.03168 0.03215 0.03234 0.03524 0.04501 Eigenvalues --- 0.05786 0.06097 0.06226 0.06476 0.06895 Eigenvalues --- 0.07086 0.07726 0.08628 0.08804 0.09319 Eigenvalues --- 0.10419 0.12607 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16263 0.22000 0.22002 0.22941 Eigenvalues --- 0.24996 0.35039 0.35065 0.35201 0.35225 Eigenvalues --- 0.36276 0.40793 0.42009 0.44570 0.45463 Eigenvalues --- 0.53632 0.560941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.72638821D-07. Quartic linear search produced a step of -0.89528. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.01037124 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00005921 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 4.49679 0.00000 0.00000 0.00002 0.00001 4.49680 R2 5.53241 0.00000 0.00014 -0.00072 -0.00058 5.53183 R3 5.52945 0.00001 -0.00025 0.00132 0.00107 5.53052 R4 5.52572 0.00001 -0.00019 0.00114 0.00095 5.52667 R5 5.52959 -0.00001 0.00026 -0.00143 -0.00117 5.52842 R6 2.56987 0.00001 -0.00001 0.00003 0.00002 2.56989 R7 2.56983 0.00001 0.00000 0.00002 0.00002 2.56985 R8 2.65554 -0.00001 0.00000 -0.00002 -0.00002 2.65552 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 0.00000 0.00000 0.00000 0.00000 2.65565 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00001 0.00000 2.66040 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00000 0.00000 2.66038 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67453 0.00000 0.00013 -0.00136 -0.00122 5.67331 R18 5.67561 0.00000 0.00006 -0.00005 0.00001 5.67562 R19 5.67492 0.00000 0.00011 -0.00072 -0.00060 5.67431 R20 5.67427 -0.00001 0.00017 -0.00204 -0.00188 5.67239 R21 5.26041 0.00000 -0.00009 0.00027 0.00018 5.26059 R22 7.98821 -0.00001 0.00053 -0.00353 -0.00299 7.98521 R23 5.26139 0.00000 0.00006 -0.00026 -0.00020 5.26119 R24 8.01474 0.00001 -0.00030 0.00187 0.00157 8.01631 R25 5.25344 0.00000 0.00000 -0.00004 -0.00004 5.25340 R26 5.48760 0.00000 0.00020 -0.00111 -0.00091 5.48669 R27 5.40411 0.00000 -0.00001 0.00017 0.00016 5.40428 R28 5.30431 -0.00001 0.00000 -0.00016 -0.00016 5.30415 R29 5.48431 0.00001 -0.00030 0.00142 0.00112 5.48544 R30 5.40524 0.00000 0.00006 -0.00007 -0.00002 5.40522 R31 5.30511 -0.00001 0.00009 -0.00041 -0.00031 5.30479 R32 5.25208 -0.00001 0.00003 -0.00023 -0.00021 5.25187 R33 5.40599 0.00000 0.00004 0.00010 0.00013 5.40612 R34 5.30578 0.00000 0.00004 -0.00032 -0.00028 5.30550 R35 5.30525 0.00000 0.00000 -0.00001 0.00000 5.30525 R36 5.40473 0.00000 -0.00006 0.00012 0.00006 5.40479 A1 2.37314 0.00000 -0.00020 -0.00030 -0.00050 2.37265 A2 2.38101 0.00000 0.00061 -0.00192 -0.00132 2.37970 A3 2.39588 0.00000 0.00020 0.00030 0.00050 2.39638 A4 2.38779 0.00000 -0.00061 0.00194 0.00134 2.38913 A5 1.51415 0.00000 0.00000 -0.00002 -0.00002 1.51413 A6 1.51424 0.00000 0.00000 -0.00003 -0.00003 1.51421 A7 2.10467 0.00000 0.00000 -0.00002 -0.00002 2.10465 A8 2.10474 0.00000 -0.00001 0.00005 0.00004 2.10478 A9 2.07377 -0.00001 0.00001 -0.00003 -0.00003 2.07375 A10 2.13454 0.00000 0.00000 0.00002 0.00002 2.13456 A11 2.03182 0.00000 0.00001 -0.00003 -0.00003 2.03179 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13447 0.00000 0.00000 0.00001 0.00001 2.13447 A14 2.03192 0.00000 0.00000 -0.00002 -0.00001 2.03191 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00001 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11765 A19 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 A23 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10387 A25 1.46618 0.00000 -0.00005 0.00038 0.00033 1.46652 A26 1.99311 0.00000 0.00000 0.00009 0.00009 1.99319 A27 1.70211 0.00000 -0.00008 0.00063 0.00055 1.70267 A28 1.46635 0.00000 -0.00004 0.00029 0.00025 1.46660 A29 1.70156 0.00000 -0.00014 0.00078 0.00064 1.70220 A30 1.99287 0.00000 -0.00004 0.00035 0.00031 1.99318 A31 1.99283 0.00000 -0.00006 0.00051 0.00045 1.99328 A32 1.69721 0.00000 -0.00001 -0.00001 -0.00002 1.69719 A33 1.99316 0.00000 -0.00001 0.00028 0.00026 1.99342 A34 1.69782 0.00000 0.00006 -0.00022 -0.00017 1.69765 A35 1.54170 0.00000 -0.00004 0.00029 0.00025 1.54195 A36 3.00175 0.00000 -0.00005 0.00051 0.00047 3.00222 A37 1.54130 0.00000 0.00000 -0.00007 -0.00007 1.54123 A38 1.54197 0.00000 -0.00001 0.00022 0.00021 1.54218 A39 2.27916 0.00000 -0.00005 0.00034 0.00029 2.27946 A40 1.54140 0.00000 0.00001 0.00003 0.00004 1.54144 A41 1.65082 0.00000 -0.00001 0.00006 0.00005 1.65087 A42 2.08950 0.00000 -0.00001 0.00001 0.00000 2.08950 A43 1.88058 0.00000 0.00003 -0.00016 -0.00013 1.88045 A44 1.57049 0.00000 -0.00004 0.00017 0.00013 1.57062 A45 2.07754 0.00000 -0.00001 0.00025 0.00024 2.07778 A46 2.59409 0.00000 -0.00006 0.00034 0.00028 2.59437 A47 2.16506 0.00000 -0.00007 0.00062 0.00055 2.16561 A48 1.65118 0.00000 0.00008 -0.00059 -0.00051 1.65067 A49 2.08986 0.00000 0.00005 -0.00017 -0.00012 2.08974 A50 1.88114 0.00000 0.00010 -0.00062 -0.00052 1.88062 A51 1.57085 0.00000 0.00005 -0.00020 -0.00016 1.57070 A52 2.07680 0.00000 -0.00001 -0.00021 -0.00022 2.07659 A53 2.59421 0.00000 -0.00001 0.00005 0.00004 2.59425 A54 2.16400 0.00000 -0.00017 0.00071 0.00055 2.16455 A55 1.65203 0.00000 0.00006 -0.00042 -0.00036 1.65166 A56 2.09080 0.00000 0.00004 -0.00017 -0.00013 2.09068 A57 1.88651 0.00000 -0.00003 0.00017 0.00014 1.88665 A58 1.57136 0.00000 0.00005 -0.00028 -0.00023 1.57113 A59 2.59172 0.00000 0.00009 -0.00048 -0.00039 2.59134 A60 2.07697 0.00000 -0.00001 -0.00022 -0.00023 2.07674 A61 2.15547 0.00000 0.00006 -0.00051 -0.00045 2.15502 A62 1.65141 0.00000 -0.00004 0.00033 0.00029 1.65170 A63 1.88565 0.00000 -0.00014 0.00075 0.00061 1.88626 A64 2.09020 0.00000 -0.00003 0.00025 0.00022 2.09042 A65 1.57048 0.00000 -0.00005 0.00031 0.00026 1.57074 A66 2.59107 0.00000 0.00001 -0.00003 -0.00002 2.59104 A67 2.07752 0.00000 0.00000 0.00029 0.00028 2.07780 A68 2.15679 0.00000 0.00018 -0.00086 -0.00068 2.15610 D1 -2.38554 0.00000 -0.00026 -0.01894 -0.01920 -2.40474 D2 0.75498 0.00000 -0.00029 -0.01947 -0.01976 0.73522 D3 2.38543 0.00000 -0.00068 -0.01665 -0.01733 2.36810 D4 -0.75724 0.00000 -0.00070 -0.01718 -0.01789 -0.77512 D5 0.76249 0.00000 -0.00156 -0.01488 -0.01644 0.74605 D6 -2.38018 0.00000 -0.00159 -0.01540 -0.01699 -2.39717 D7 -0.78028 0.00000 -0.00113 -0.01721 -0.01833 -0.79861 D8 2.36024 0.00000 -0.00115 -0.01773 -0.01889 2.34136 D9 -3.13760 0.00001 -0.00087 0.00247 0.00160 -3.13600 D10 2.20507 0.00001 -0.00086 0.00234 0.00148 2.20655 D11 -1.47275 0.00001 -0.00098 0.00331 0.00233 -1.47042 D12 -0.00038 0.00000 0.00002 -0.00029 -0.00028 -0.00066 D13 -0.94090 0.00000 0.00002 -0.00042 -0.00040 -0.94130 D14 1.66447 0.00000 -0.00009 0.00055 0.00046 1.66492 D15 3.12531 0.00000 -0.00033 -0.00040 -0.00073 3.12458 D16 -2.21774 0.00000 -0.00033 -0.00065 -0.00097 -2.21871 D17 1.46067 0.00000 -0.00025 -0.00075 -0.00101 1.45967 D18 0.00025 0.00000 -0.00001 -0.00006 -0.00007 0.00018 D19 0.94038 0.00000 -0.00001 -0.00030 -0.00031 0.94007 D20 -1.66439 0.00000 0.00007 -0.00041 -0.00034 -1.66474 D21 3.13749 -0.00001 0.00089 -0.00254 -0.00165 3.13584 D22 2.19710 0.00000 0.00090 -0.00246 -0.00156 2.19554 D23 -1.48763 -0.00001 0.00102 -0.00344 -0.00242 -1.49005 D24 0.00038 0.00000 -0.00002 0.00029 0.00028 0.00066 D25 -0.94001 0.00000 0.00000 0.00037 0.00037 -0.93965 D26 1.65845 0.00000 0.00012 -0.00061 -0.00049 1.65796 D27 -3.12519 0.00000 0.00031 0.00047 0.00078 -3.12441 D28 1.49999 0.00000 0.00022 0.00084 0.00106 1.50105 D29 -2.18455 0.00000 0.00030 0.00078 0.00108 -2.18347 D30 -0.00025 0.00000 0.00001 0.00006 0.00007 -0.00018 D31 -1.65825 0.00000 -0.00008 0.00042 0.00035 -1.65790 D32 0.94040 0.00000 0.00000 0.00037 0.00037 0.94077 D33 3.14055 0.00000 -0.00002 -0.00057 -0.00060 3.13996 D34 -0.00099 0.00000 -0.00002 -0.00057 -0.00059 -0.00158 D35 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D36 -3.14152 0.00000 0.00001 -0.00006 -0.00005 -3.14157 D37 -3.14055 0.00000 0.00003 0.00057 0.00060 -3.13995 D38 0.00100 0.00000 0.00002 0.00062 0.00064 0.00164 D39 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00004 D40 3.14154 0.00000 -0.00001 0.00010 0.00009 -3.14155 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D43 3.14152 0.00000 -0.00001 0.00001 0.00000 3.14153 D44 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 -0.00003 -0.00004 3.14152 D47 -3.14154 0.00000 0.00001 -0.00006 -0.00005 3.14159 D48 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D49 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D50 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14155 D51 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D52 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D55 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14156 D56 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D57 0.00037 0.00000 -0.00002 0.00029 0.00027 0.00064 D58 0.91117 0.00000 -0.00004 0.00059 0.00054 0.91172 D59 -0.68680 0.00000 0.00004 -0.00003 0.00000 -0.68680 D60 -0.00024 0.00000 0.00001 0.00005 0.00006 -0.00018 D61 0.68706 0.00000 -0.00003 0.00034 0.00031 0.68738 D62 -0.91093 0.00000 0.00006 -0.00031 -0.00025 -0.91118 D63 -0.00037 0.00000 0.00002 -0.00029 -0.00027 -0.00064 D64 0.91003 0.00000 -0.00001 -0.00002 -0.00004 0.91000 D65 -0.68535 0.00000 -0.00001 -0.00012 -0.00013 -0.68549 D66 0.00024 0.00000 -0.00001 -0.00005 -0.00006 0.00018 D67 -0.91036 0.00000 -0.00001 -0.00007 -0.00008 -0.91043 D68 0.68524 0.00000 0.00002 -0.00021 -0.00019 0.68505 D69 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D70 -0.95225 0.00000 -0.00006 0.00015 0.00008 -0.95217 D71 0.95121 0.00000 -0.00005 0.00011 0.00005 0.95127 D72 -0.00109 0.00000 -0.00013 0.00032 0.00019 -0.00090 D73 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D74 0.32846 0.00000 -0.00029 0.00157 0.00128 0.32974 D75 -0.31276 0.00000 -0.00022 0.00127 0.00105 -0.31171 D76 0.01576 0.00001 -0.00050 0.00278 0.00228 0.01803 D77 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D78 -0.32901 0.00000 0.00021 -0.00111 -0.00090 -0.32991 D79 0.31255 0.00000 0.00020 -0.00118 -0.00097 0.31158 D80 -0.01639 0.00000 0.00043 -0.00235 -0.00193 -0.01832 D81 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D82 -0.95086 0.00000 0.00006 -0.00033 -0.00027 -0.95113 D83 0.95236 0.00000 0.00010 -0.00038 -0.00028 0.95207 D84 0.00144 0.00000 0.00015 -0.00065 -0.00050 0.00093 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.053726 0.001800 NO RMS Displacement 0.010371 0.001200 NO Predicted change in Energy=-1.327616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 00:49:18 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019610 0.004608 -0.257327 2 7 0 0.006348 -0.008791 2.122203 3 6 0 1.173140 -0.020783 2.820670 4 6 0 -1.168034 -0.002689 2.807865 5 6 0 1.207337 -0.027039 4.225481 6 6 0 -1.217564 -0.008291 4.212291 7 6 0 -0.009033 -0.020663 4.934256 8 1 0 2.087008 -0.025283 2.234376 9 1 0 -2.075460 0.006826 2.211731 10 1 0 2.161806 -0.036625 4.742403 11 1 0 -2.177625 -0.003002 4.718812 12 1 0 -0.014949 -0.025213 6.020810 13 47 0 -0.005721 0.052054 -4.614550 14 47 0 -1.466729 1.394655 -2.361555 15 47 0 -1.423666 -1.384836 -2.390761 16 47 0 1.478706 -1.339413 -2.406246 17 47 0 1.436316 1.439282 -2.377068 18 47 0 0.037451 -2.726610 -4.451394 19 47 0 3.847243 0.091657 -2.879978 20 47 0 -0.047946 2.826766 -4.390024 21 47 0 -3.844552 -0.027348 -2.811206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379605 0.000000 3 C 3.287148 1.359927 0.000000 4 C 3.287241 1.359905 2.341278 0.000000 5 C 4.637592 2.422082 1.405241 2.766336 0.000000 6 C 4.637699 2.422071 2.766266 1.405311 2.425009 7 C 5.191724 2.812120 2.421730 2.421807 1.407821 8 H 3.237841 2.083747 1.085780 3.305253 2.176769 9 H 3.238144 2.083791 3.305294 1.085766 3.851375 10 H 5.439486 3.392966 2.161196 3.851159 1.085501 11 H 5.439657 3.392956 3.851088 2.161249 3.420807 12 H 6.278303 3.898699 3.413571 3.413668 2.171909 13 Ag 4.357555 6.737039 7.528448 7.513069 8.923223 14 Ag 2.927321 4.923789 5.985635 5.363272 7.249888 15 Ag 2.926626 4.930040 5.980222 5.385293 7.248479 16 Ag 2.924587 4.944214 5.399335 5.998251 6.765780 17 Ag 2.925516 4.938134 5.405325 5.978749 6.767287 18 Ag 5.005004 7.113346 7.841824 7.846640 9.162121 19 Ag 4.640759 6.307486 6.297687 7.583763 7.580946 20 Ag 5.004830 7.102988 7.848165 7.814730 9.162252 21 Ag 4.631961 6.258459 7.542897 6.224011 8.662363 6 7 8 9 10 6 C 0.000000 7 C 1.407811 0.000000 8 H 3.851316 3.418006 0.000000 9 H 2.176799 3.418043 4.162654 0.000000 10 H 3.420813 2.179359 2.509168 4.935647 0.000000 11 H 1.085499 2.179339 4.935587 2.509181 4.339625 12 H 2.171937 1.086579 4.330739 4.330798 2.524424 13 Ag 8.909845 9.549084 7.161933 7.133301 9.605135 14 Ag 6.726499 7.573431 5.980623 4.817838 8.104384 15 Ag 6.748159 7.584065 5.963649 4.852267 8.096624 16 Ag 7.269580 7.604963 4.861311 5.980818 7.298430 17 Ag 7.249703 7.594467 4.881984 5.953283 7.306949 18 Ag 9.166447 9.768047 7.496490 7.505551 9.811972 19 Ag 8.715649 8.714686 5.410057 7.810961 7.807551 20 Ag 9.132655 9.749439 7.521628 7.459628 9.822588 21 Ag 7.498729 8.643115 7.787253 5.325481 9.650566 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.582894 10.635644 0.000000 14 Ag 7.251925 8.624831 3.002184 0.000000 15 Ag 7.281755 8.636410 3.003408 2.779977 0.000000 16 Ag 8.119188 8.658718 3.002717 4.019044 2.902769 17 Ag 8.092729 8.647269 3.001700 2.903430 4.019369 18 Ag 9.819230 10.815144 2.783784 4.859507 2.860320 19 Ag 9.697918 9.703309 4.225593 5.495895 5.495621 20 Ag 9.773127 10.794458 2.784102 2.859821 4.860787 21 Ag 7.712354 9.626544 4.242048 2.806834 2.807175 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779172 0.000000 18 Ag 2.860796 4.859455 0.000000 19 Ag 2.807552 2.807415 4.992643 0.000000 20 Ag 4.860359 2.860094 5.554371 4.993351 0.000000 21 Ag 5.497507 5.497913 5.004616 7.693022 5.005282 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107954 -0.062011 -0.011107 2 7 0 -4.487258 -0.099852 -0.008894 3 6 0 -5.160589 -1.281151 -0.032540 4 6 0 -5.197906 1.059285 0.017940 5 6 0 -6.564353 -1.345527 -0.030163 6 6 0 -6.603078 1.078608 0.022130 7 6 0 -7.299009 -0.144917 -0.002321 8 1 0 -4.554862 -2.182024 -0.053516 9 1 0 -4.621333 1.979133 0.036176 10 1 0 -7.060726 -2.310694 -0.049635 11 1 0 -7.130038 2.027367 0.044019 12 1 0 -8.385445 -0.162359 0.000255 13 47 0 2.247943 0.056567 0.008438 14 47 0 -0.026733 1.450111 1.385751 15 47 0 -0.015454 1.445847 -1.394201 16 47 0 0.062621 -1.455868 -1.389140 17 47 0 0.051379 -1.452264 1.390008 18 47 0 2.066916 0.048035 -2.769441 19 47 0 0.596764 -3.833066 0.005840 20 47 0 2.041379 0.055849 2.784866 21 47 0 0.362135 3.856369 -0.006020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762887 0.0696388 0.0565833 Leave Link 202 at Fri Jul 18 00:49:29 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3399154379 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 Fri Jul 18 00:49:40 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 00:50:06 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 00:50:16 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4691800051 Leave Link 401 at Fri Jul 18 00:50:44 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30524650907 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30524650907 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-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=1.09D-04 MaxDP=5.56D-03 OVMax= 8.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.44D-05 CP: 1.00D+00 E= -1706.30548989506 Delta-E= -0.000243385986 Rises=F Damp=T DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30548989506 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 5.35D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.64D-05 MaxDP=3.42D-03 DE=-2.43D-04 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576502949 Delta-E= -0.000275134426 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576502949 IErMin= 3 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 5.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D+00 0.447D+00 0.800D+00 Coeff: -0.247D+00 0.447D+00 0.800D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.79D-04 DE=-2.75D-04 OVMax= 3.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 2.21D+00 8.34D-01 E= -1706.30576503568 Delta-E= -0.000000006199 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576503568 IErMin= 3 ErrMin= 2.70D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.104D+00 0.521D+00 0.434D+00 Coeff: -0.587D-01 0.104D+00 0.521D+00 0.434D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=1.10D-04 DE=-6.20D-09 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 2.21D+00 8.91D-01 4.68D-01 E= -1706.30576527445 Delta-E= -0.000000238764 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576527445 IErMin= 5 ErrMin= 6.81D-06 ErrMax= 6.81D-06 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.139D-03 0.173D+00 0.212D+00 0.616D+00 Coeff: -0.889D-03 0.139D-03 0.173D+00 0.212D+00 0.616D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=3.19D-05 DE=-2.39D-07 OVMax= 7.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 1.00D+00 2.21D+00 8.97D-01 5.35D-01 6.89D-01 E= -1706.30576528293 Delta-E= -0.000000008485 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576528293 IErMin= 6 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.208D-01 0.847D-02 0.556D-01 0.407D+00 0.539D+00 Coeff: 0.112D-01-0.208D-01 0.847D-02 0.556D-01 0.407D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.71D-05 DE=-8.48D-09 OVMax= 3.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 2.21D+00 9.03D-01 5.22D-01 7.83D-01 CP: 5.08D-01 E= -1706.30576528578 Delta-E= -0.000000002848 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576528578 IErMin= 7 ErrMin= 9.25D-07 ErrMax= 9.25D-07 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02-0.125D-01-0.317D-02 0.248D-01 0.213D+00 0.328D+00 Coeff-Com: 0.444D+00 Coeff: 0.676D-02-0.125D-01-0.317D-02 0.248D-01 0.213D+00 0.328D+00 Coeff: 0.444D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.60D-06 DE=-2.85D-09 OVMax= 8.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 2.21D+00 9.02D-01 5.27D-01 7.78D-01 CP: 5.62D-01 4.78D-01 E= -1706.30576528336 Delta-E= 0.000000002420 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576528578 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.532D-02-0.257D-02 0.939D-02 0.855D-01 0.139D+00 Coeff-Com: 0.258D+00 0.513D+00 Coeff: 0.288D-02-0.532D-02-0.257D-02 0.939D-02 0.855D-01 0.139D+00 Coeff: 0.258D+00 0.513D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=1.26D-06 DE= 2.42D-09 OVMax= 2.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 2.21D+00 9.02D-01 5.30D-01 7.76D-01 CP: 5.55D-01 5.20D-01 5.79D-01 E= -1706.30576528450 Delta-E= -0.000000001137 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576528578 IErMin= 9 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.667D-03-0.868D-03 0.530D-03 0.862D-02 0.165D-01 Coeff-Com: 0.652D-01 0.312D+00 0.599D+00 Coeff: 0.365D-03-0.667D-03-0.868D-03 0.530D-03 0.862D-02 0.165D-01 Coeff: 0.652D-01 0.312D+00 0.599D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=6.74D-07 DE=-1.14D-09 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 2.21D+00 9.02D-01 5.29D-01 7.79D-01 CP: 5.51D-01 5.16D-01 7.24D-01 6.90D-01 E= -1706.30576528433 Delta-E= 0.000000000170 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576528578 IErMin= 9 ErrMin= 5.96D-08 ErrMax= 6.37D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.235D-03-0.241D-03-0.877D-03-0.523D-02-0.668D-02 Coeff-Com: 0.994D-02 0.143D+00 0.399D+00 0.461D+00 Coeff: -0.125D-03 0.235D-03-0.241D-03-0.877D-03-0.523D-02-0.668D-02 Coeff: 0.994D-02 0.143D+00 0.399D+00 0.461D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=1.69D-07 DE= 1.70D-10 OVMax= 3.81D-07 SCF Done: E(RB+HF-LYP) = -1706.30576528 A.U. after 10 cycles Convg = 0.4416D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794970299D+02 PE=-1.014427360872D+04 EE= 4.434148430967D+03 Leave Link 502 at Fri Jul 18 00:57:28 2008, MaxMem= 1009254400 cpu: 1564.8 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 00:58:02 2008, MaxMem= 1009254400 cpu: 94.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 00:58:13 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:00:51 2008, MaxMem= 1009254400 cpu: 587.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02183369D+00-5.89801609D-02 1.63028747D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023895 0.000017688 -0.000000153 2 7 -0.000015692 -0.000011136 -0.000002850 3 6 -0.000000256 0.000006341 0.000005226 4 6 -0.000002167 -0.000007606 0.000002993 5 6 -0.000000449 -0.000000811 -0.000002860 6 6 -0.000002772 -0.000000461 -0.000003875 7 6 -0.000002418 -0.000000367 0.000003134 8 1 -0.000001406 0.000000093 0.000000744 9 1 0.000000011 -0.000000270 -0.000001265 10 1 -0.000002222 -0.000000240 0.000001479 11 1 -0.000001703 -0.000000665 -0.000000831 12 1 -0.000002720 -0.000000632 -0.000000644 13 47 0.000021714 -0.000017357 -0.000012623 14 47 -0.000019859 0.000004807 0.000000660 15 47 0.000006422 -0.000002491 -0.000008608 16 47 -0.000008917 -0.000001960 0.000007150 17 47 0.000013496 -0.000000024 0.000017728 18 47 0.000001426 0.000005905 0.000001215 19 47 -0.000003870 0.000002168 -0.000010572 20 47 0.000004571 0.000003792 -0.000006916 21 47 -0.000007084 0.000003226 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023895 RMS 0.000007975 Leave Link 716 at Fri Jul 18 01:01:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009687 RMS 0.000002480 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 56 Trust test=-7.10D+00 RLast= 4.98D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95539. Iteration 1 RMS(Cart)= 0.00938479 RMS(Int)= 0.00003322 Iteration 2 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49680 0.00000 -0.00002 0.00000 -0.00002 4.49678 R2 5.53183 0.00000 0.00070 0.00000 0.00070 5.53254 R3 5.53052 0.00000 -0.00129 0.00000 -0.00129 5.52923 R4 5.52667 0.00000 -0.00111 0.00000 -0.00111 5.52556 R5 5.52842 0.00000 0.00139 0.00000 0.00139 5.52981 R6 2.56989 0.00000 -0.00003 0.00000 -0.00003 2.56986 R7 2.56985 0.00000 -0.00002 0.00000 -0.00002 2.56983 R8 2.65552 0.00000 0.00002 0.00000 0.00002 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65565 0.00000 0.00000 0.00000 0.00000 2.65566 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66040 0.00000 -0.00001 0.00000 -0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66038 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67331 0.00001 0.00131 0.00000 0.00131 5.67462 R18 5.67562 0.00000 0.00005 0.00000 0.00005 5.67567 R19 5.67431 0.00000 0.00070 0.00000 0.00070 5.67501 R20 5.67239 0.00001 0.00197 0.00000 0.00197 5.67436 R21 5.26059 -0.00001 -0.00027 0.00000 -0.00027 5.26032 R22 7.98521 -0.00001 0.00343 0.00000 0.00343 7.98864 R23 5.26119 0.00000 0.00025 0.00000 0.00025 5.26144 R24 8.01631 0.00001 -0.00182 0.00000 -0.00182 8.01449 R25 5.25340 0.00000 0.00004 0.00000 0.00004 5.25344 R26 5.48669 0.00001 0.00108 0.00000 0.00108 5.48777 R27 5.40428 0.00001 -0.00016 0.00000 -0.00016 5.40412 R28 5.30415 0.00000 0.00015 0.00000 0.00015 5.30430 R29 5.48544 0.00000 -0.00139 0.00000 -0.00139 5.48405 R30 5.40522 0.00000 0.00007 0.00000 0.00007 5.40530 R31 5.30479 0.00000 0.00040 0.00000 0.00040 5.30519 R32 5.25187 0.00000 0.00022 0.00000 0.00022 5.25210 R33 5.40612 0.00000 -0.00009 0.00000 -0.00009 5.40603 R34 5.30550 0.00000 0.00031 0.00000 0.00031 5.30581 R35 5.30525 0.00000 0.00001 0.00000 0.00001 5.30525 R36 5.40479 0.00000 -0.00012 0.00000 -0.00012 5.40467 A1 2.37265 0.00000 0.00026 0.00000 0.00027 2.37291 A2 2.37970 0.00000 0.00191 0.00000 0.00191 2.38160 A3 2.39638 0.00000 -0.00027 0.00000 -0.00027 2.39612 A4 2.38913 0.00000 -0.00193 0.00000 -0.00193 2.38720 A5 1.51413 0.00000 0.00002 0.00000 0.00002 1.51415 A6 1.51421 0.00000 0.00003 0.00000 0.00003 1.51424 A7 2.10465 0.00000 0.00002 0.00000 0.00002 2.10468 A8 2.10478 0.00000 -0.00005 0.00000 -0.00005 2.10473 A9 2.07375 0.00000 0.00003 0.00000 0.00003 2.07378 A10 2.13456 0.00000 -0.00002 0.00000 -0.00002 2.13454 A11 2.03179 0.00000 0.00003 0.00000 0.00003 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13447 0.00000 -0.00001 0.00000 -0.00001 2.13447 A14 2.03191 0.00000 0.00002 0.00000 0.00002 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07402 0.00000 -0.00001 0.00000 -0.00001 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11765 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07406 0.00000 -0.00001 0.00000 -0.00001 2.07405 A20 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07551 0.00000 0.00001 0.00000 0.00001 2.07552 A23 2.10381 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10387 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46652 0.00000 -0.00037 0.00000 -0.00037 1.46615 A26 1.99319 0.00000 -0.00009 0.00000 -0.00009 1.99311 A27 1.70267 0.00000 -0.00061 0.00000 -0.00061 1.70206 A28 1.46660 0.00000 -0.00028 0.00000 -0.00028 1.46632 A29 1.70220 0.00000 -0.00076 0.00000 -0.00076 1.70144 A30 1.99318 0.00000 -0.00034 0.00000 -0.00034 1.99284 A31 1.99328 0.00000 -0.00049 0.00000 -0.00049 1.99279 A32 1.69719 0.00000 0.00001 0.00000 0.00001 1.69720 A33 1.99342 0.00000 -0.00027 0.00000 -0.00027 1.99316 A34 1.69765 0.00000 0.00022 0.00000 0.00022 1.69787 A35 1.54195 0.00000 -0.00028 0.00000 -0.00028 1.54166 A36 3.00222 0.00000 -0.00050 0.00000 -0.00050 3.00172 A37 1.54123 0.00000 0.00007 0.00000 0.00007 1.54130 A38 1.54218 0.00000 -0.00021 0.00000 -0.00021 1.54196 A39 2.27946 0.00000 -0.00033 0.00000 -0.00033 2.27912 A40 1.54144 0.00000 -0.00003 0.00000 -0.00003 1.54141 A41 1.65087 0.00000 -0.00006 0.00000 -0.00006 1.65082 A42 2.08950 0.00000 -0.00001 0.00000 -0.00001 2.08949 A43 1.88045 0.00000 0.00016 0.00000 0.00016 1.88060 A44 1.57062 0.00000 -0.00017 0.00000 -0.00017 1.57045 A45 2.07778 0.00000 -0.00024 0.00000 -0.00024 2.07754 A46 2.59437 0.00000 -0.00034 0.00000 -0.00034 2.59404 A47 2.16561 0.00000 -0.00060 0.00000 -0.00060 2.16501 A48 1.65067 0.00000 0.00057 0.00000 0.00057 1.65124 A49 2.08974 0.00000 0.00017 0.00000 0.00017 2.08991 A50 1.88062 0.00000 0.00060 0.00000 0.00060 1.88122 A51 1.57070 0.00000 0.00020 0.00000 0.00020 1.57090 A52 2.07659 0.00000 0.00020 0.00000 0.00020 2.07679 A53 2.59425 0.00000 -0.00004 0.00000 -0.00004 2.59420 A54 2.16455 0.00000 -0.00070 0.00000 -0.00070 2.16385 A55 1.65166 0.00000 0.00041 0.00000 0.00041 1.65208 A56 2.09068 0.00000 0.00016 0.00000 0.00016 2.09084 A57 1.88665 0.00000 -0.00017 0.00000 -0.00017 1.88648 A58 1.57113 0.00000 0.00027 0.00000 0.00027 1.57141 A59 2.59134 0.00000 0.00046 0.00000 0.00046 2.59180 A60 2.07674 0.00000 0.00021 0.00000 0.00021 2.07695 A61 2.15502 0.00000 0.00049 0.00000 0.00049 2.15552 A62 1.65170 0.00000 -0.00032 0.00000 -0.00032 1.65139 A63 1.88626 0.00000 -0.00073 0.00000 -0.00073 1.88553 A64 2.09042 0.00000 -0.00024 0.00000 -0.00024 2.09017 A65 1.57074 0.00000 -0.00030 0.00000 -0.00030 1.57043 A66 2.59104 0.00000 0.00003 0.00000 0.00003 2.59107 A67 2.07780 0.00000 -0.00027 0.00000 -0.00027 2.07753 A68 2.15610 0.00000 0.00085 0.00000 0.00085 2.15695 D1 -2.40474 0.00000 0.01807 0.00000 0.01807 -2.38668 D2 0.73522 0.00000 0.01857 0.00000 0.01857 0.75379 D3 2.36810 0.00000 0.01584 0.00000 0.01584 2.38393 D4 -0.77512 0.00000 0.01634 0.00000 0.01634 -0.75879 D5 0.74605 0.00001 0.01404 0.00000 0.01404 0.76009 D6 -2.39717 0.00001 0.01454 0.00000 0.01454 -2.38263 D7 -0.79861 0.00000 0.01631 0.00000 0.01631 -0.78230 D8 2.34136 0.00000 0.01681 0.00000 0.01681 2.35817 D9 -3.13600 0.00001 -0.00245 0.00000 -0.00245 -3.13845 D10 2.20655 0.00001 -0.00233 0.00000 -0.00233 2.20421 D11 -1.47042 0.00001 -0.00327 0.00000 -0.00327 -1.47369 D12 -0.00066 0.00000 0.00028 0.00000 0.00028 -0.00038 D13 -0.94130 0.00000 0.00040 0.00000 0.00040 -0.94090 D14 1.66492 0.00000 -0.00054 0.00000 -0.00054 1.66439 D15 3.12458 0.00000 0.00034 0.00000 0.00034 3.12493 D16 -2.21871 0.00000 0.00058 0.00000 0.00058 -2.21813 D17 1.45967 0.00000 0.00069 0.00000 0.00069 1.46036 D18 0.00018 0.00000 0.00005 0.00000 0.00005 0.00023 D19 0.94007 0.00000 0.00029 0.00000 0.00029 0.94036 D20 -1.66474 0.00000 0.00040 0.00000 0.00040 -1.66434 D21 3.13584 -0.00001 0.00252 0.00000 0.00252 3.13837 D22 2.19554 -0.00001 0.00245 0.00000 0.00245 2.19799 D23 -1.49005 -0.00001 0.00340 0.00000 0.00340 -1.48665 D24 0.00066 0.00000 -0.00028 0.00000 -0.00028 0.00038 D25 -0.93965 0.00000 -0.00035 0.00000 -0.00035 -0.94000 D26 1.65796 0.00000 0.00059 0.00000 0.00059 1.65855 D27 -3.12441 0.00000 -0.00042 0.00000 -0.00042 -3.12483 D28 1.50105 0.00000 -0.00078 0.00000 -0.00078 1.50027 D29 -2.18347 0.00000 -0.00072 0.00000 -0.00072 -2.18418 D30 -0.00018 0.00000 -0.00005 0.00000 -0.00005 -0.00023 D31 -1.65790 0.00000 -0.00041 0.00000 -0.00041 -1.65832 D32 0.94077 0.00000 -0.00035 0.00000 -0.00035 0.94041 D33 3.13996 0.00000 0.00054 0.00000 0.00054 3.14050 D34 -0.00158 0.00000 0.00054 0.00000 0.00054 -0.00103 D35 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 D36 -3.14157 0.00000 0.00005 0.00000 0.00005 -3.14152 D37 -3.13995 0.00000 -0.00054 0.00000 -0.00054 -3.14049 D38 0.00164 0.00000 -0.00059 0.00000 -0.00059 0.00105 D39 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D40 -3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14153 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D43 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14151 D44 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00006 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14152 0.00000 0.00003 0.00000 0.00003 3.14155 D47 3.14159 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 -0.00007 0.00000 0.00008 0.00000 0.00008 0.00001 D49 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D50 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D51 -3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14158 D52 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D55 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D56 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D57 0.00064 0.00000 -0.00028 0.00000 -0.00028 0.00037 D58 0.91172 0.00000 -0.00056 0.00000 -0.00056 0.91115 D59 -0.68680 0.00000 0.00004 0.00000 0.00004 -0.68676 D60 -0.00018 0.00000 -0.00005 0.00000 -0.00005 -0.00023 D61 0.68738 0.00000 -0.00033 0.00000 -0.00033 0.68705 D62 -0.91118 0.00000 0.00030 0.00000 0.00030 -0.91088 D63 -0.00064 0.00000 0.00028 0.00000 0.00028 -0.00037 D64 0.91000 0.00000 0.00002 0.00000 0.00002 0.91002 D65 -0.68549 0.00000 0.00012 0.00000 0.00012 -0.68537 D66 0.00018 0.00000 0.00005 0.00000 0.00005 0.00023 D67 -0.91043 0.00000 0.00006 0.00000 0.00006 -0.91037 D68 0.68505 0.00000 0.00020 0.00000 0.00020 0.68525 D69 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D70 -0.95217 0.00000 -0.00015 0.00000 -0.00015 -0.95231 D71 0.95127 0.00000 -0.00011 0.00000 -0.00011 0.95116 D72 -0.00090 0.00000 -0.00032 0.00000 -0.00032 -0.00122 D73 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D74 0.32974 0.00000 -0.00153 0.00000 -0.00153 0.32820 D75 -0.31171 0.00000 -0.00124 0.00000 -0.00124 -0.31294 D76 0.01803 0.00001 -0.00271 0.00000 -0.00271 0.01533 D77 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D78 -0.32991 0.00000 0.00109 0.00000 0.00109 -0.32882 D79 0.31158 0.00000 0.00115 0.00000 0.00115 0.31273 D80 -0.01832 -0.00001 0.00230 0.00000 0.00230 -0.01602 D81 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D82 -0.95113 0.00000 0.00033 0.00000 0.00033 -0.95081 D83 0.95207 0.00000 0.00037 0.00000 0.00037 0.95245 D84 0.00093 0.00000 0.00064 0.00000 0.00064 0.00157 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.048780 0.001800 NO RMS Displacement 0.009387 0.001200 NO Predicted change in Energy=-9.067014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:01:13 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017103 0.002960 -0.257320 2 7 0 0.005584 -0.008959 2.122218 3 6 0 1.172875 -0.007055 2.819922 4 6 0 -1.168356 -0.016476 2.808600 5 6 0 1.208026 -0.012599 4.224724 6 6 0 -1.216939 -0.022350 4.213061 7 6 0 -0.007890 -0.020380 4.934257 8 1 0 2.086373 -0.000918 2.233063 9 1 0 -2.076211 -0.017686 2.213042 10 1 0 2.162866 -0.010811 4.741048 11 1 0 -2.176677 -0.028235 4.720188 12 1 0 -0.013072 -0.024773 6.020817 13 47 0 -0.005163 0.052365 -4.615211 14 47 0 -1.461473 1.401306 -2.362036 15 47 0 -1.430525 -1.378357 -2.392148 16 47 0 1.471298 -1.346194 -2.405546 17 47 0 1.442328 1.432785 -2.375640 18 47 0 0.025640 -2.726334 -4.452292 19 47 0 3.847519 0.073735 -2.875277 20 47 0 -0.034614 2.827245 -4.389068 21 47 0 -3.845005 -0.010007 -2.815613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379596 0.000000 3 C 3.287146 1.359913 0.000000 4 C 3.287180 1.359894 2.341277 0.000000 5 C 4.637592 2.422067 1.405252 2.766336 0.000000 6 C 4.637650 2.422058 2.766275 1.405313 2.425013 7 C 5.191690 2.812094 2.421734 2.421800 1.407818 8 H 3.237885 2.083754 1.085781 3.305260 2.176773 9 H 3.238067 2.083794 3.305296 1.085768 3.851378 10 H 5.439501 3.392954 2.161208 3.851159 1.085501 11 H 5.439598 3.392946 3.851098 2.161253 3.420810 12 H 6.278271 3.898676 3.413578 3.413662 2.171907 13 Ag 4.358228 6.737717 7.528114 7.514700 8.923031 14 Ag 2.927694 4.924393 5.981301 5.369497 7.246431 15 Ag 2.925945 4.931244 5.985302 5.382493 7.253292 16 Ag 2.924000 4.943396 5.402580 5.993600 6.768180 17 Ag 2.926252 4.936962 5.398112 5.982673 6.760831 18 Ag 5.004689 7.113981 7.848295 7.841525 9.168043 19 Ag 4.640129 6.304147 6.292499 7.581135 7.575249 20 Ag 5.005058 7.102289 7.839695 7.821671 9.154577 21 Ag 4.632592 6.261726 7.545752 6.228664 8.665995 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176798 3.418037 4.162666 0.000000 10 H 3.420816 2.179358 2.509171 4.935650 0.000000 11 H 1.085499 2.179340 4.935598 2.509181 4.339627 12 H 2.171931 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911361 9.549746 7.160741 7.135767 9.604370 14 Ag 6.731901 7.574298 5.972301 4.829366 8.098377 15 Ag 6.746344 7.585790 5.971472 4.845215 8.103402 16 Ag 7.265338 7.603847 4.868755 5.973367 7.303104 17 Ag 7.252593 7.592722 4.869337 5.961543 7.297288 18 Ag 9.162089 9.768860 7.507895 7.495414 9.821370 19 Ag 8.712204 8.709872 5.403920 7.809605 7.800873 20 Ag 9.138638 9.748542 7.506644 7.473259 9.810326 21 Ag 7.503941 8.647777 7.789123 5.330671 9.653892 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584969 10.636311 0.000000 14 Ag 7.260372 8.625764 3.002878 0.000000 15 Ag 7.277698 8.638249 3.003436 2.779998 0.000000 16 Ag 8.113003 8.657546 3.003086 4.018930 2.902033 17 Ag 8.098306 8.645413 3.002743 2.904003 4.019462 18 Ag 9.811439 10.816005 2.783642 4.859845 2.860359 19 Ag 9.694969 9.698163 4.227408 5.496476 5.495428 20 Ag 9.783698 10.793525 2.784236 2.859735 4.860385 21 Ag 7.718286 9.631533 4.241088 2.806913 2.807386 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779291 0.000000 18 Ag 2.860749 4.859811 0.000000 19 Ag 2.807716 2.807418 4.993408 0.000000 20 Ag 4.860013 2.860029 5.554266 4.994430 0.000000 21 Ag 5.496965 5.498282 5.003903 7.693210 5.004482 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108186 -0.053677 -0.012813 2 7 0 -4.487556 -0.086312 -0.009470 3 6 0 -5.163472 -1.266340 -0.015275 4 6 0 -5.195618 1.074669 -0.000402 5 6 0 -6.567387 -1.327564 -0.012246 6 6 0 -6.600746 1.097171 0.003167 7 6 0 -7.299376 -0.125044 -0.002857 8 1 0 -4.559750 -2.168775 -0.022380 9 1 0 -4.617013 1.993413 0.004047 10 1 0 -7.065898 -2.291812 -0.017110 11 1 0 -7.125607 2.047316 0.010497 12 1 0 -8.385851 -0.140034 -0.000282 13 47 0 2.248773 0.049158 0.009090 14 47 0 -0.022122 1.449339 1.387424 15 47 0 -0.009663 1.447554 -1.392545 16 47 0 0.057740 -1.453695 -1.390671 17 47 0 0.045520 -1.453876 1.388594 18 47 0 2.068242 0.043916 -2.768686 19 47 0 0.580741 -3.835246 0.001434 20 47 0 2.040318 0.045848 2.785509 21 47 0 0.377927 3.855290 -0.001864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762840 0.0696400 0.0565807 Leave Link 202 at Fri Jul 18 01:01:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2733276478 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 Fri Jul 18 01:01:35 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 01:02:01 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:02:12 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5677322643 Leave Link 401 at Fri Jul 18 01:02:40 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30533725271 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30533725271 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-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=1.01D-04 MaxDP=5.03D-03 OVMax= 7.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.04D-05 CP: 1.00D+00 E= -1706.30553855021 Delta-E= -0.000201297496 Rises=F Damp=T DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30553855021 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=3.09D-03 DE=-2.01D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576591827 Delta-E= -0.000227368060 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576591827 IErMin= 3 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D+00 0.524D+00 0.765D+00 Coeff: -0.289D+00 0.524D+00 0.765D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.85D-04 DE=-2.27D-04 OVMax= 3.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.64D-06 CP: 1.00D+00 2.21D+00 7.94D-01 E= -1706.30576591423 Delta-E= 0.000000004035 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.30576591827 IErMin= 4 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.116D+00 0.511D+00 0.439D+00 Coeff: -0.652D-01 0.116D+00 0.511D+00 0.439D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=1.11D-04 DE= 4.04D-09 OVMax= 2.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 2.21D+00 8.71D-01 4.40D-01 E= -1706.30576618356 Delta-E= -0.000000269324 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576618356 IErMin= 5 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.108D-01 0.216D+00 0.244D+00 0.536D+00 Coeff: -0.686D-02 0.108D-01 0.216D+00 0.244D+00 0.536D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=3.92D-05 DE=-2.69D-07 OVMax= 7.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 2.21D+00 8.74D-01 5.20D-01 6.26D-01 E= -1706.30576619752 Delta-E= -0.000000013966 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576619752 IErMin= 6 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.201D-01 0.189D-01 0.569D-01 0.346D+00 0.587D+00 Coeff: 0.108D-01-0.201D-01 0.189D-01 0.569D-01 0.346D+00 0.587D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.28D-05 DE=-1.40D-08 OVMax= 2.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 2.21D+00 8.81D-01 5.08D-01 7.19D-01 CP: 5.84D-01 E= -1706.30576620055 Delta-E= -0.000000003029 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576620055 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-02-0.133D-01-0.227D-02 0.215D-01 0.181D+00 0.370D+00 Coeff-Com: 0.437D+00 Coeff: 0.718D-02-0.133D-01-0.227D-02 0.215D-01 0.181D+00 0.370D+00 Coeff: 0.437D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.74D-06 DE=-3.03D-09 OVMax= 6.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 2.21D+00 8.81D-01 5.09D-01 7.20D-01 CP: 6.30D-01 5.07D-01 E= -1706.30576619800 Delta-E= 0.000000002549 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576620055 IErMin= 8 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.600D-02-0.264D-02 0.819D-02 0.756D-01 0.165D+00 Coeff-Com: 0.252D+00 0.505D+00 Coeff: 0.325D-02-0.600D-02-0.264D-02 0.819D-02 0.756D-01 0.165D+00 Coeff: 0.252D+00 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=1.58D-06 DE= 2.55D-09 OVMax= 4.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 2.21D+00 8.80D-01 5.13D-01 7.18D-01 CP: 6.26D-01 5.23D-01 5.47D-01 E= -1706.30576620004 Delta-E= -0.000000002036 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576620055 IErMin= 9 ErrMin= 9.42D-08 ErrMax= 9.42D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03-0.109D-02-0.104D-02 0.806D-03 0.119D-01 0.281D-01 Coeff-Com: 0.642D-01 0.288D+00 0.609D+00 Coeff: 0.591D-03-0.109D-02-0.104D-02 0.806D-03 0.119D-01 0.281D-01 Coeff: 0.642D-01 0.288D+00 0.609D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.67D-07 DE=-2.04D-09 OVMax= 1.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.61D-09 CP: 1.00D+00 2.21D+00 8.80D-01 5.12D-01 7.21D-01 CP: 6.23D-01 5.20D-01 6.81D-01 7.65D-01 E= -1706.30576619926 Delta-E= 0.000000000782 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576620055 IErMin=10 ErrMin= 7.60D-08 ErrMax= 7.60D-08 EMaxC= 1.00D-01 BMatC= 3.94D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.244D-03-0.244D-03-0.800D-03-0.431D-02-0.775D-02 Coeff-Com: 0.167D-02 0.106D+00 0.394D+00 0.512D+00 Coeff: -0.129D-03 0.244D-03-0.244D-03-0.800D-03-0.431D-02-0.775D-02 Coeff: 0.167D-02 0.106D+00 0.394D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=1.92D-07 DE= 7.82D-10 OVMax= 3.25D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 10 cycles Convg = 0.4212D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794956814D+02 PE=-1.014414089369D+04 EE= 4.434082304164D+03 Leave Link 502 at Fri Jul 18 01:09:27 2008, MaxMem= 1009254400 cpu: 1579.7 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:10:00 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:10:11 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:12:47 2008, MaxMem= 1009254400 cpu: 580.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187790D+00-5.07998131D-02 1.90547604D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019348 0.000042733 0.000003552 2 7 -0.000013477 -0.000015189 -0.000023821 3 6 0.000008629 0.000002018 0.000019202 4 6 -0.000010397 -0.000001788 0.000017672 5 6 0.000000312 0.000000619 -0.000009417 6 6 -0.000003351 0.000000547 -0.000010245 7 6 -0.000002014 -0.000000246 0.000010337 8 1 -0.000002533 -0.000001378 0.000000653 9 1 0.000001117 -0.000001596 -0.000000975 10 1 -0.000002516 -0.000000319 0.000001189 11 1 -0.000001064 -0.000000604 -0.000000677 12 1 -0.000002348 -0.000000671 -0.000002109 13 47 0.000020657 0.000003152 0.000015815 14 47 0.000001063 -0.000015048 -0.000006795 15 47 -0.000024226 0.000003891 -0.000012568 16 47 0.000020403 0.000002778 -0.000004649 17 47 -0.000007458 -0.000024880 0.000004655 18 47 0.000003118 0.000000571 -0.000004161 19 47 -0.000015640 0.000004533 -0.000005531 20 47 0.000003852 -0.000000374 -0.000004022 21 47 0.000006523 0.000001251 0.000011896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042733 RMS 0.000011139 Leave Link 716 at Fri Jul 18 01:12:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013142 RMS 0.000003296 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 56 Eigenvalues --- 0.00019 0.00043 0.00092 0.00195 0.00368 Eigenvalues --- 0.00769 0.00903 0.01217 0.01618 0.01855 Eigenvalues --- 0.02000 0.02000 0.02003 0.02022 0.02065 Eigenvalues --- 0.02132 0.02154 0.02161 0.02638 0.02742 Eigenvalues --- 0.03164 0.03212 0.03219 0.03532 0.04480 Eigenvalues --- 0.05789 0.05940 0.06219 0.06485 0.06905 Eigenvalues --- 0.07065 0.07735 0.08612 0.08777 0.09320 Eigenvalues --- 0.10421 0.12602 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16272 0.21997 0.22002 0.22938 Eigenvalues --- 0.24998 0.35039 0.35066 0.35201 0.35225 Eigenvalues --- 0.36278 0.40793 0.41975 0.44570 0.45472 Eigenvalues --- 0.53632 0.559201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74194371D-06. Quartic linear search produced a step of -0.94791. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.00789810 RMS(Int)= 0.00002783 Iteration 2 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 0.00000 -0.00002 -0.00002 4.49676 R2 5.53254 -0.00001 0.00003 -0.00153 -0.00150 5.53104 R3 5.52923 0.00001 -0.00006 0.00295 0.00290 5.53213 R4 5.52556 0.00001 -0.00005 0.00212 0.00207 5.52763 R5 5.52981 -0.00001 0.00006 -0.00354 -0.00347 5.52634 R6 2.56986 0.00001 0.00000 0.00002 0.00002 2.56988 R7 2.56983 0.00001 0.00000 0.00001 0.00000 2.56983 R8 2.65554 -0.00001 0.00000 -0.00003 -0.00003 2.65551 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 0.00002 0.00002 2.65568 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67462 0.00000 0.00006 -0.00221 -0.00215 5.67246 R18 5.67567 0.00000 0.00000 -0.00090 -0.00090 5.67477 R19 5.67501 0.00000 0.00003 -0.00169 -0.00166 5.67335 R20 5.67436 -0.00001 0.00009 -0.00300 -0.00291 5.67145 R21 5.26032 0.00000 -0.00001 0.00122 0.00122 5.26154 R22 7.98864 -0.00001 0.00015 -0.00937 -0.00923 7.97941 R23 5.26144 0.00000 0.00001 -0.00073 -0.00072 5.26073 R24 8.01449 0.00001 -0.00008 0.00382 0.00374 8.01823 R25 5.25344 0.00000 0.00000 0.00005 0.00006 5.25349 R26 5.48777 0.00000 0.00005 -0.00283 -0.00279 5.48499 R27 5.40412 0.00000 -0.00001 -0.00005 -0.00006 5.40405 R28 5.30430 -0.00001 0.00001 0.00007 0.00008 5.30437 R29 5.48405 0.00001 -0.00006 0.00365 0.00358 5.48763 R30 5.40530 0.00000 0.00000 -0.00081 -0.00081 5.40448 R31 5.30519 -0.00001 0.00002 -0.00115 -0.00113 5.30406 R32 5.25210 -0.00001 0.00001 -0.00038 -0.00037 5.25173 R33 5.40603 0.00000 0.00000 -0.00040 -0.00040 5.40563 R34 5.30581 0.00000 0.00001 -0.00048 -0.00046 5.30536 R35 5.30525 -0.00001 0.00000 0.00008 0.00009 5.30534 R36 5.40467 0.00000 -0.00001 0.00072 0.00071 5.40538 A1 2.37291 0.00000 0.00001 0.00135 0.00133 2.37424 A2 2.38160 0.00000 0.00008 -0.00785 -0.00777 2.37384 A3 2.39612 0.00000 -0.00001 -0.00144 -0.00148 2.39463 A4 2.38720 0.00001 -0.00009 0.00785 0.00777 2.39497 A5 1.51415 0.00000 0.00000 0.00006 0.00005 1.51420 A6 1.51424 0.00000 0.00000 0.00004 0.00004 1.51427 A7 2.10468 0.00000 0.00000 -0.00006 -0.00006 2.10462 A8 2.10473 0.00000 0.00000 0.00007 0.00007 2.10480 A9 2.07378 -0.00001 0.00000 -0.00001 -0.00001 2.07377 A10 2.13454 0.00000 0.00000 0.00002 0.00002 2.13456 A11 2.03182 0.00000 0.00000 -0.00005 -0.00004 2.03178 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13447 0.00000 0.00000 -0.00001 -0.00001 2.13446 A14 2.03193 0.00000 0.00000 0.00000 0.00000 2.03193 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 -0.00001 -0.00001 2.07401 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00001 0.00001 2.11767 A19 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 A23 2.10380 0.00000 0.00000 -0.00001 -0.00001 2.10380 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10387 A25 1.46615 0.00000 -0.00002 0.00077 0.00075 1.46690 A26 1.99311 0.00000 0.00000 0.00011 0.00010 1.99321 A27 1.70206 0.00000 -0.00003 0.00145 0.00142 1.70348 A28 1.46632 0.00000 -0.00001 0.00056 0.00055 1.46687 A29 1.70144 0.00000 -0.00003 0.00217 0.00214 1.70358 A30 1.99284 0.00000 -0.00002 0.00065 0.00064 1.99347 A31 1.99279 0.00000 -0.00002 0.00096 0.00094 1.99373 A32 1.69720 0.00000 0.00000 0.00011 0.00011 1.69731 A33 1.99316 0.00000 -0.00001 0.00032 0.00031 1.99347 A34 1.69787 0.00000 0.00001 -0.00066 -0.00065 1.69722 A35 1.54166 0.00000 -0.00001 0.00063 0.00061 1.54228 A36 3.00172 0.00000 -0.00002 0.00079 0.00076 3.00248 A37 1.54130 0.00000 0.00000 -0.00008 -0.00008 1.54122 A38 1.54196 0.00000 -0.00001 0.00032 0.00031 1.54227 A39 2.27912 0.00000 -0.00001 0.00110 0.00109 2.28021 A40 1.54141 0.00000 0.00000 -0.00007 -0.00007 1.54134 A41 1.65082 0.00000 0.00000 -0.00001 -0.00001 1.65080 A42 2.08949 0.00000 0.00000 0.00017 0.00017 2.08966 A43 1.88060 0.00000 0.00001 -0.00041 -0.00041 1.88020 A44 1.57045 0.00000 -0.00001 0.00046 0.00045 1.57091 A45 2.07754 0.00000 -0.00001 0.00021 0.00020 2.07774 A46 2.59404 0.00000 -0.00001 0.00075 0.00073 2.59477 A47 2.16501 0.00000 -0.00003 0.00099 0.00096 2.16597 A48 1.65124 0.00000 0.00003 -0.00112 -0.00110 1.65014 A49 2.08991 0.00000 0.00001 -0.00064 -0.00063 2.08927 A50 1.88122 0.00000 0.00003 -0.00125 -0.00123 1.88000 A51 1.57090 0.00000 0.00001 -0.00054 -0.00053 1.57036 A52 2.07679 0.00000 0.00001 0.00004 0.00005 2.07683 A53 2.59420 0.00000 0.00000 0.00013 0.00012 2.59432 A54 2.16385 0.00000 -0.00003 0.00207 0.00204 2.16589 A55 1.65208 0.00000 0.00002 -0.00081 -0.00079 1.65128 A56 2.09084 0.00000 0.00001 -0.00051 -0.00050 2.09034 A57 1.88648 0.00000 -0.00001 0.00084 0.00083 1.88732 A58 1.57141 0.00000 0.00001 -0.00069 -0.00068 1.57073 A59 2.59180 0.00000 0.00002 -0.00145 -0.00143 2.59037 A60 2.07695 0.00000 0.00001 0.00003 0.00004 2.07699 A61 2.15552 0.00000 0.00002 -0.00141 -0.00139 2.15413 A62 1.65139 0.00000 -0.00001 0.00053 0.00052 1.65190 A63 1.88553 0.00000 -0.00003 0.00216 0.00212 1.88765 A64 2.09017 0.00000 -0.00001 0.00056 0.00055 2.09073 A65 1.57043 0.00000 -0.00001 0.00077 0.00076 1.57119 A66 2.59107 0.00000 0.00000 -0.00028 -0.00029 2.59079 A67 2.07753 0.00000 -0.00001 0.00018 0.00017 2.07770 A68 2.15695 0.00000 0.00004 -0.00295 -0.00291 2.15404 D1 -2.38668 0.00000 0.00080 0.00188 0.00266 -2.38401 D2 0.75379 0.00000 0.00082 0.00183 0.00263 0.75642 D3 2.38393 0.00000 0.00070 0.00842 0.00914 2.39307 D4 -0.75879 0.00000 0.00072 0.00836 0.00911 -0.74968 D5 0.76009 0.00001 0.00062 0.01854 0.01914 0.77923 D6 -2.38263 0.00000 0.00064 0.01848 0.01911 -2.36352 D7 -0.78230 0.00000 0.00072 0.01164 0.01238 -0.76991 D8 2.35817 0.00000 0.00074 0.01159 0.01235 2.37052 D9 -3.13845 0.00001 -0.00011 0.01104 0.01095 -3.12750 D10 2.20421 0.00001 -0.00010 0.01100 0.01091 2.21512 D11 -1.47369 0.00001 -0.00014 0.01252 0.01240 -1.46130 D12 -0.00038 0.00000 0.00001 -0.00028 -0.00026 -0.00064 D13 -0.94090 0.00000 0.00002 -0.00032 -0.00030 -0.94120 D14 1.66439 0.00000 -0.00002 0.00121 0.00118 1.66557 D15 3.12493 0.00000 0.00002 0.00254 0.00253 3.12746 D16 -2.21813 0.00000 0.00003 0.00251 0.00252 -2.21561 D17 1.46036 0.00000 0.00003 0.00155 0.00156 1.46192 D18 0.00023 0.00000 0.00000 0.00018 0.00018 0.00042 D19 0.94036 0.00000 0.00001 0.00016 0.00017 0.94053 D20 -1.66434 0.00000 0.00002 -0.00081 -0.00079 -1.66513 D21 3.13837 -0.00001 0.00011 -0.01131 -0.01119 3.12718 D22 2.19799 0.00000 0.00011 -0.01150 -0.01138 2.18661 D23 -1.48665 -0.00001 0.00015 -0.01368 -0.01351 -1.50016 D24 0.00038 0.00000 -0.00001 0.00028 0.00026 0.00064 D25 -0.94000 0.00000 -0.00002 0.00009 0.00007 -0.93993 D26 1.65855 0.00000 0.00003 -0.00209 -0.00206 1.65649 D27 -3.12483 0.00000 -0.00002 -0.00227 -0.00231 -3.12713 D28 1.50027 0.00000 -0.00003 -0.00066 -0.00071 1.49956 D29 -2.18418 0.00000 -0.00003 -0.00198 -0.00203 -2.18621 D30 -0.00023 0.00000 0.00000 -0.00018 -0.00018 -0.00042 D31 -1.65832 0.00000 -0.00002 0.00142 0.00141 -1.65691 D32 0.94041 0.00000 -0.00002 0.00010 0.00009 0.94050 D33 3.14050 0.00000 0.00002 -0.00010 -0.00007 3.14043 D34 -0.00103 0.00000 0.00002 -0.00018 -0.00015 -0.00118 D35 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D36 -3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14155 D37 -3.14049 0.00000 -0.00002 0.00009 0.00007 -3.14043 D38 0.00105 0.00000 -0.00003 0.00015 0.00013 0.00118 D39 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D40 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14156 D41 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14151 0.00000 0.00000 0.00010 0.00010 -3.14157 D44 -0.00006 0.00000 0.00000 0.00008 0.00009 0.00003 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D48 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D49 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D50 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D51 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D52 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D53 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D54 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D55 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D56 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D57 0.00037 0.00000 -0.00001 0.00027 0.00026 0.00063 D58 0.91115 0.00000 -0.00002 0.00072 0.00069 0.91184 D59 -0.68676 0.00000 0.00000 -0.00064 -0.00064 -0.68740 D60 -0.00023 0.00000 0.00000 -0.00018 -0.00018 -0.00041 D61 0.68705 0.00000 -0.00001 0.00052 0.00051 0.68756 D62 -0.91088 0.00000 0.00001 -0.00091 -0.00089 -0.91177 D63 -0.00037 0.00000 0.00001 -0.00027 -0.00026 -0.00063 D64 0.91002 0.00000 0.00000 0.00014 0.00014 0.91016 D65 -0.68537 0.00000 0.00001 0.00003 0.00004 -0.68533 D66 0.00023 0.00000 0.00000 0.00018 0.00018 0.00041 D67 -0.91037 0.00000 0.00000 0.00018 0.00019 -0.91018 D68 0.68525 0.00000 0.00001 -0.00016 -0.00015 0.68510 D69 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D70 -0.95231 0.00000 -0.00001 0.00071 0.00071 -0.95161 D71 0.95116 0.00000 0.00000 0.00065 0.00064 0.95180 D72 -0.00122 0.00000 -0.00001 0.00150 0.00149 0.00027 D73 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D74 0.32820 0.00000 -0.00007 0.00502 0.00495 0.33315 D75 -0.31294 0.00000 -0.00005 0.00292 0.00287 -0.31007 D76 0.01533 0.00001 -0.00012 0.00779 0.00767 0.02300 D77 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D78 -0.32882 0.00000 0.00005 -0.00386 -0.00381 -0.33263 D79 0.31273 0.00000 0.00005 -0.00263 -0.00258 0.31015 D80 -0.01602 0.00000 0.00010 -0.00664 -0.00653 -0.02256 D81 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D82 -0.95081 0.00000 0.00001 -0.00086 -0.00085 -0.95165 D83 0.95245 0.00000 0.00002 -0.00126 -0.00124 0.95120 D84 0.00157 0.00000 0.00003 -0.00198 -0.00195 -0.00037 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.039389 0.001800 NO RMS Displacement 0.007902 0.001200 NO Predicted change in Energy=-7.052847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:13:09 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.024392 0.013654 -0.257225 2 7 0 0.007888 -0.005336 2.122225 3 6 0 1.173687 0.003590 2.822383 4 6 0 -1.167374 -0.023951 2.806133 5 6 0 1.205993 -0.005717 4.227218 6 6 0 -1.218794 -0.034241 4.210477 7 6 0 -0.011287 -0.024956 4.934194 8 1 0 2.088302 0.018396 2.237419 9 1 0 -2.073959 -0.030562 2.208683 10 1 0 2.159730 0.001972 4.745523 11 1 0 -2.179501 -0.049079 4.715582 12 1 0 -0.018663 -0.032509 6.020724 13 47 0 -0.007143 0.048035 -4.613756 14 47 0 -1.454373 1.408381 -2.363107 15 47 0 -1.433409 -1.371483 -2.384743 16 47 0 1.470356 -1.348179 -2.404496 17 47 0 1.448005 1.430741 -2.382638 18 47 0 0.014949 -2.730877 -4.442290 19 47 0 3.847491 0.064404 -2.890029 20 47 0 -0.028322 2.823458 -4.398257 21 47 0 -3.844279 0.003521 -2.803230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379583 0.000000 3 C 3.287091 1.359922 0.000000 4 C 3.287231 1.359896 2.341279 0.000000 5 C 4.637540 2.422075 1.405237 2.766349 0.000000 6 C 4.637690 2.422061 2.766261 1.405323 2.425013 7 C 5.191685 2.812102 2.421719 2.421813 1.407820 8 H 3.237745 2.083736 1.085782 3.305247 2.176775 9 H 3.238169 2.083794 3.305298 1.085765 3.851387 10 H 5.439420 3.392959 2.161192 3.851172 1.085501 11 H 5.439659 3.392946 3.851084 2.161256 3.420812 12 H 6.278266 3.898683 3.413559 3.413678 2.171903 13 Ag 4.356781 6.736210 7.529443 7.510398 8.923980 14 Ag 2.926902 4.924938 5.980756 5.371684 7.246351 15 Ag 2.927478 4.925085 5.983473 5.369527 7.249124 16 Ag 2.925094 4.943000 5.406992 5.988478 6.771390 17 Ag 2.924413 4.942677 5.404097 5.989966 6.768470 18 Ag 5.004729 7.107847 7.848278 7.827195 9.165449 19 Ag 4.642232 6.314278 6.307502 7.589661 7.591945 20 Ag 5.004591 7.107748 7.844369 7.829969 9.161145 21 Ag 4.631291 6.252949 7.538402 6.215426 8.656357 6 7 8 9 10 6 C 0.000000 7 C 1.407809 0.000000 8 H 3.851313 3.418003 0.000000 9 H 2.176810 3.418048 4.162648 0.000000 10 H 3.420820 2.179366 2.509174 4.935660 0.000000 11 H 1.085500 2.179341 4.935584 2.509188 4.339635 12 H 2.171937 1.086581 4.330737 4.330808 2.524425 13 Ag 8.907411 9.548230 7.164522 7.129066 9.606954 14 Ag 6.734142 7.575458 5.970548 4.832775 8.097676 15 Ag 6.732846 7.576438 5.974831 4.827830 8.101711 16 Ag 7.260568 7.602799 4.878193 5.964873 7.308962 17 Ag 7.261347 7.601620 4.873360 5.968239 7.304699 18 Ag 9.146822 9.759157 7.515040 7.476007 9.822651 19 Ag 8.723197 8.724484 5.421032 7.814695 7.820108 20 Ag 9.148441 9.757479 7.508706 7.482093 9.816164 21 Ag 7.489104 8.634834 7.784849 5.315493 9.645299 11 12 13 14 15 11 H 0.000000 12 H 2.524458 0.000000 13 Ag 9.579412 10.634791 0.000000 14 Ag 7.263460 8.627053 3.001739 0.000000 15 Ag 7.260856 8.628223 3.002960 2.780028 0.000000 16 Ag 8.105840 8.656356 3.002208 4.019251 2.903926 17 Ag 8.107614 8.654982 3.001203 2.902529 4.019330 18 Ag 9.791541 10.805415 2.784285 4.859564 2.859929 19 Ag 9.704784 9.713807 4.222524 5.494878 5.495908 20 Ag 9.794953 10.803323 2.783857 2.859702 4.860662 21 Ag 7.701090 9.617629 4.243065 2.806954 2.806788 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779097 0.000000 18 Ag 2.860536 4.859515 0.000000 19 Ag 2.807473 2.807465 4.991142 0.000000 20 Ag 4.860419 2.860406 5.554678 4.990898 0.000000 21 Ag 5.498311 5.497465 5.005705 7.692501 5.005765 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107503 -0.077520 -0.000546 2 7 0 -4.486618 -0.124710 -0.001253 3 6 0 -5.155228 -1.308907 0.003512 4 6 0 -5.201864 1.031892 -0.005071 5 6 0 -6.558725 -1.378818 0.004657 6 6 0 -6.607119 1.045696 -0.004231 7 6 0 -7.298159 -0.180829 0.000731 8 1 0 -4.545894 -2.207588 0.006401 9 1 0 -4.628965 1.954203 -0.008850 10 1 0 -7.051239 -2.346148 0.008524 11 1 0 -7.137858 1.992593 -0.007386 12 1 0 -8.384523 -0.202546 0.001526 13 47 0 2.246759 0.070613 0.000865 14 47 0 -0.031084 1.446088 1.390086 15 47 0 -0.030696 1.447793 -1.389941 16 47 0 0.066957 -1.454491 -1.390455 17 47 0 0.066303 -1.454807 1.388641 18 47 0 2.054158 0.066002 -2.776746 19 47 0 0.627008 -3.828889 -0.001037 20 47 0 2.052543 0.063957 2.777931 21 47 0 0.333880 3.858025 0.001435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762990 0.0696360 0.0565889 Leave Link 202 at Fri Jul 18 01:13:20 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.4435585995 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 Fri Jul 18 01:13:31 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 01:13:57 2008, MaxMem= 1009254400 cpu: 60.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:14:08 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.3231058655 Leave Link 401 at Fri Jul 18 01:14:36 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30543373420 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30543373420 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.25D-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= 0.062 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=1.22D-04 MaxDP=3.46D-03 OVMax= 4.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 E= -1706.30558980571 Delta-E= -0.000156071504 Rises=F Damp=T DIIS: error= 7.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30558980571 IErMin= 2 ErrMin= 7.30D-04 ErrMax= 7.30D-04 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=2.11D-03 DE=-1.56D-04 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 2.18D+00 E= -1706.30576277214 Delta-E= -0.000172966437 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576277214 IErMin= 3 ErrMin= 8.49D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 3.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D+00 0.108D+01 0.503D+00 Coeff: -0.583D+00 0.108D+01 0.503D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.57D-04 DE=-1.73D-04 OVMax= 7.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 1.00D+00 2.19D+00 5.41D-01 E= -1706.30576396147 Delta-E= -0.000001189325 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576396147 IErMin= 4 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 9.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D+00 0.277D+00 0.310D+00 0.564D+00 Coeff: -0.151D+00 0.277D+00 0.310D+00 0.564D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=1.26D-04 DE=-1.19D-06 OVMax= 3.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 2.20D+00 6.53D-01 5.49D-01 E= -1706.30576422288 Delta-E= -0.000000261412 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576422288 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-02 0.163D-01 0.138D+00 0.365D+00 0.491D+00 Coeff: -0.991D-02 0.163D-01 0.138D+00 0.365D+00 0.491D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.52D-05 DE=-2.61D-07 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 1.00D+00 2.20D+00 6.35D-01 6.74D-01 6.14D-01 E= -1706.30576427163 Delta-E= -0.000000048747 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576427163 IErMin= 6 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-02-0.192D-01 0.397D-01 0.130D+00 0.259D+00 0.581D+00 Coeff: 0.993D-02-0.192D-01 0.397D-01 0.130D+00 0.259D+00 0.581D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=1.43D-05 DE=-4.87D-08 OVMax= 3.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 2.20D+00 6.50D-01 6.58D-01 6.69D-01 CP: 6.33D-01 E= -1706.30576427547 Delta-E= -0.000000003839 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576427547 IErMin= 7 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-02-0.141D-01 0.463D-02 0.302D-01 0.867D-01 0.370D+00 Coeff-Com: 0.515D+00 Coeff: 0.745D-02-0.141D-01 0.463D-02 0.302D-01 0.867D-01 0.370D+00 Coeff: 0.515D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.60D-06 DE=-3.84D-09 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 2.20D+00 6.51D-01 6.63D-01 6.52D-01 CP: 7.37D-01 6.00D-01 E= -1706.30576427571 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576427571 IErMin= 8 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.646D-02-0.178D-02 0.420D-02 0.232D-01 0.159D+00 Coeff-Com: 0.324D+00 0.494D+00 Coeff: 0.345D-02-0.646D-02-0.178D-02 0.420D-02 0.232D-01 0.159D+00 Coeff: 0.324D+00 0.494D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=2.81D-06 DE=-2.46D-10 OVMax= 7.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 2.20D+00 6.49D-01 6.66D-01 6.59D-01 CP: 7.37D-01 6.71D-01 5.54D-01 E= -1706.30576427469 Delta-E= 0.000000001019 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576427571 IErMin= 9 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.228D-02-0.150D-02-0.102D-02 0.515D-02 0.533D-01 Coeff-Com: 0.140D+00 0.282D+00 0.523D+00 Coeff: 0.122D-02-0.228D-02-0.150D-02-0.102D-02 0.515D-02 0.533D-01 Coeff: 0.140D+00 0.282D+00 0.523D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.02D-06 DE= 1.02D-09 OVMax= 3.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 2.20D+00 6.49D-01 6.66D-01 6.62D-01 CP: 7.39D-01 6.67D-01 6.40D-01 8.16D-01 E= -1706.30576427567 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30576427571 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 7.54D-13 BMatP= 5.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04 0.191D-03-0.445D-03-0.173D-02-0.249D-02-0.735D-02 Coeff-Com: 0.675D-02 0.494D-01 0.302D+00 0.654D+00 Coeff: -0.969D-04 0.191D-03-0.445D-03-0.173D-02-0.249D-02-0.735D-02 Coeff: 0.675D-02 0.494D-01 0.302D+00 0.654D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=2.85D-07 DE=-9.70D-10 OVMax= 9.70D-07 SCF Done: E(RB+HF-LYP) = -1706.30576428 A.U. after 10 cycles Convg = 0.9463D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795732725D+02 PE=-1.014448060608D+04 EE= 4.434251709931D+03 Leave Link 502 at Fri Jul 18 01:21:23 2008, MaxMem= 1009254400 cpu: 1582.1 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:21:57 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:22:08 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:24:46 2008, MaxMem= 1009254400 cpu: 588.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02173730D+00-7.35803414D-02 6.14736328D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000027152 -0.000016852 0.000004799 2 7 -0.000018443 0.000008528 -0.000012786 3 6 0.000003164 -0.000004129 0.000013939 4 6 -0.000006284 -0.000001626 0.000009770 5 6 0.000001485 -0.000001535 -0.000007265 6 6 -0.000005071 -0.000001363 -0.000008952 7 6 -0.000003340 0.000000671 0.000008134 8 1 -0.000001990 0.000002494 0.000000865 9 1 0.000000314 0.000002725 -0.000001610 10 1 -0.000003620 0.000000117 0.000001910 11 1 -0.000001340 -0.000000096 -0.000000773 12 1 -0.000003246 -0.000000630 -0.000001702 13 47 0.000029752 -0.000041497 -0.000037732 14 47 -0.000039605 0.000019923 0.000017777 15 47 0.000024198 -0.000007557 -0.000004148 16 47 -0.000030550 -0.000001131 0.000012049 17 47 0.000027664 0.000014983 0.000027469 18 47 0.000007325 0.000015959 -0.000002759 19 47 0.000004634 -0.000002462 -0.000014386 20 47 0.000006518 0.000014230 -0.000018257 21 47 -0.000018718 -0.000000750 0.000013658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041497 RMS 0.000014768 Leave Link 716 at Fri Jul 18 01:24:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023697 RMS 0.000004419 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 56 Trust test=-2.77D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.92495. Iteration 1 RMS(Cart)= 0.00703533 RMS(Int)= 0.00002182 Iteration 2 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49676 0.00000 0.00002 0.00000 0.00002 4.49678 R2 5.53104 0.00001 0.00141 0.00000 0.00141 5.53246 R3 5.53213 0.00000 -0.00273 0.00000 -0.00274 5.52940 R4 5.52763 0.00000 -0.00196 0.00000 -0.00196 5.52567 R5 5.52634 0.00001 0.00327 0.00000 0.00327 5.52961 R6 2.56988 0.00001 -0.00002 0.00000 -0.00002 2.56986 R7 2.56983 0.00001 0.00000 0.00000 0.00000 2.56983 R8 2.65551 0.00000 0.00003 0.00000 0.00003 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65568 0.00000 -0.00002 0.00000 -0.00002 2.65566 R11 2.05180 0.00000 0.00001 0.00000 0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67246 0.00002 0.00205 0.00000 0.00205 5.67451 R18 5.67477 0.00000 0.00083 0.00000 0.00083 5.67561 R19 5.67335 0.00000 0.00157 0.00000 0.00157 5.67492 R20 5.67145 0.00002 0.00278 0.00000 0.00278 5.67423 R21 5.26154 -0.00001 -0.00114 0.00000 -0.00114 5.26040 R22 7.97941 -0.00001 0.00868 0.00000 0.00869 7.98810 R23 5.26073 0.00001 0.00067 0.00000 0.00067 5.26140 R24 8.01823 0.00002 -0.00353 0.00000 -0.00353 8.01470 R25 5.25349 0.00001 -0.00005 0.00000 -0.00005 5.25344 R26 5.48499 0.00001 0.00262 0.00000 0.00262 5.48761 R27 5.40405 0.00001 0.00005 0.00000 0.00005 5.40410 R28 5.30437 0.00000 -0.00007 0.00000 -0.00007 5.30431 R29 5.48763 -0.00001 -0.00337 0.00000 -0.00337 5.48426 R30 5.40448 0.00000 0.00076 0.00000 0.00076 5.40524 R31 5.30406 0.00000 0.00106 0.00000 0.00106 5.30512 R32 5.25173 0.00000 0.00035 0.00000 0.00035 5.25208 R33 5.40563 0.00000 0.00037 0.00000 0.00037 5.40600 R34 5.30536 0.00001 0.00044 0.00000 0.00044 5.30579 R35 5.30534 0.00001 -0.00008 0.00000 -0.00008 5.30526 R36 5.40538 0.00001 -0.00066 0.00000 -0.00066 5.40472 A1 2.37424 0.00000 -0.00122 0.00000 -0.00121 2.37303 A2 2.37384 0.00000 0.00727 0.00000 0.00727 2.38110 A3 2.39463 0.00000 0.00136 0.00000 0.00136 2.39600 A4 2.39497 0.00000 -0.00727 0.00000 -0.00727 2.38770 A5 1.51420 0.00000 -0.00005 0.00000 -0.00005 1.51415 A6 1.51427 0.00000 -0.00003 0.00000 -0.00003 1.51424 A7 2.10462 0.00001 0.00006 0.00000 0.00006 2.10467 A8 2.10480 0.00000 -0.00007 0.00000 -0.00007 2.10474 A9 2.07377 0.00000 0.00001 0.00000 0.00001 2.07378 A10 2.13456 0.00000 -0.00002 0.00000 -0.00002 2.13454 A11 2.03178 0.00000 0.00004 0.00000 0.00004 2.03182 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13446 0.00000 0.00001 0.00000 0.00001 2.13447 A14 2.03193 0.00000 0.00000 0.00000 0.00000 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07401 0.00000 0.00000 0.00000 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11767 0.00000 -0.00001 0.00000 -0.00001 2.11766 A19 2.07406 0.00000 -0.00001 0.00000 -0.00001 2.07405 A20 2.09149 0.00000 0.00001 0.00000 0.00001 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 A23 2.10380 0.00000 0.00001 0.00000 0.00001 2.10380 A24 2.10387 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46690 0.00000 -0.00071 0.00000 -0.00071 1.46619 A26 1.99321 0.00000 -0.00010 0.00000 -0.00010 1.99311 A27 1.70348 0.00000 -0.00134 0.00000 -0.00134 1.70214 A28 1.46687 0.00000 -0.00052 0.00000 -0.00052 1.46635 A29 1.70358 0.00000 -0.00201 0.00000 -0.00201 1.70157 A30 1.99347 0.00000 -0.00060 0.00000 -0.00060 1.99287 A31 1.99373 0.00000 -0.00089 0.00000 -0.00089 1.99284 A32 1.69731 0.00000 -0.00010 0.00000 -0.00010 1.69721 A33 1.99347 0.00000 -0.00030 0.00000 -0.00030 1.99317 A34 1.69722 0.00000 0.00061 0.00000 0.00061 1.69783 A35 1.54228 0.00000 -0.00058 0.00000 -0.00058 1.54170 A36 3.00248 0.00000 -0.00073 0.00000 -0.00073 3.00176 A37 1.54122 0.00000 0.00007 0.00000 0.00007 1.54129 A38 1.54227 0.00000 -0.00029 0.00000 -0.00029 1.54198 A39 2.28021 0.00000 -0.00102 0.00000 -0.00102 2.27919 A40 1.54134 0.00000 0.00006 0.00000 0.00006 1.54140 A41 1.65080 0.00000 0.00001 0.00000 0.00001 1.65081 A42 2.08966 0.00000 -0.00016 0.00000 -0.00016 2.08950 A43 1.88020 0.00000 0.00038 0.00000 0.00038 1.88058 A44 1.57091 0.00000 -0.00043 0.00000 -0.00043 1.57048 A45 2.07774 -0.00001 -0.00019 0.00000 -0.00019 2.07755 A46 2.59477 0.00000 -0.00069 0.00000 -0.00069 2.59408 A47 2.16597 0.00000 -0.00091 0.00000 -0.00091 2.16506 A48 1.65014 0.00000 0.00104 0.00000 0.00104 1.65118 A49 2.08927 0.00000 0.00059 0.00000 0.00059 2.08987 A50 1.88000 0.00000 0.00116 0.00000 0.00116 1.88116 A51 1.57036 0.00000 0.00050 0.00000 0.00050 1.57087 A52 2.07683 0.00000 -0.00003 0.00000 -0.00003 2.07680 A53 2.59432 0.00000 -0.00012 0.00000 -0.00012 2.59421 A54 2.16589 0.00000 -0.00192 0.00000 -0.00192 2.16397 A55 1.65128 0.00000 0.00075 0.00000 0.00075 1.65203 A56 2.09034 0.00000 0.00047 0.00000 0.00047 2.09081 A57 1.88732 0.00000 -0.00078 0.00000 -0.00078 1.88654 A58 1.57073 0.00000 0.00064 0.00000 0.00064 1.57137 A59 2.59037 0.00000 0.00135 0.00000 0.00135 2.59172 A60 2.07699 0.00000 -0.00003 0.00000 -0.00003 2.07696 A61 2.15413 -0.00001 0.00131 0.00000 0.00131 2.15543 A62 1.65190 0.00000 -0.00049 0.00000 -0.00049 1.65141 A63 1.88765 0.00000 -0.00199 0.00000 -0.00199 1.88566 A64 2.09073 0.00000 -0.00052 0.00000 -0.00052 2.09020 A65 1.57119 0.00000 -0.00071 0.00000 -0.00071 1.57047 A66 2.59079 0.00000 0.00027 0.00000 0.00027 2.59105 A67 2.07770 0.00000 -0.00017 0.00000 -0.00017 2.07753 A68 2.15404 0.00000 0.00273 0.00000 0.00273 2.15677 D1 -2.38401 0.00000 -0.00168 0.00000 -0.00168 -2.38570 D2 0.75642 0.00000 -0.00163 0.00000 -0.00163 0.75479 D3 2.39307 0.00000 -0.00777 0.00000 -0.00777 2.38530 D4 -0.74968 0.00000 -0.00772 0.00000 -0.00772 -0.75740 D5 0.77923 0.00000 -0.01710 0.00000 -0.01709 0.76213 D6 -2.36352 0.00000 -0.01705 0.00000 -0.01704 -2.38057 D7 -0.76991 -0.00001 -0.01075 0.00000 -0.01075 -0.78066 D8 2.37052 0.00000 -0.01070 0.00000 -0.01070 2.35982 D9 -3.12750 0.00000 -0.01024 0.00000 -0.01024 -3.13774 D10 2.21512 0.00001 -0.01019 0.00000 -0.01019 2.20493 D11 -1.46130 0.00000 -0.01161 0.00000 -0.01161 -1.47290 D12 -0.00064 0.00000 0.00026 0.00000 0.00026 -0.00038 D13 -0.94120 0.00000 0.00030 0.00000 0.00030 -0.94090 D14 1.66557 0.00000 -0.00111 0.00000 -0.00111 1.66445 D15 3.12746 0.00000 -0.00233 0.00000 -0.00233 3.12513 D16 -2.21561 -0.00001 -0.00231 0.00000 -0.00231 -2.21791 D17 1.46192 -0.00001 -0.00142 0.00000 -0.00141 1.46050 D18 0.00042 0.00000 -0.00017 0.00000 -0.00017 0.00025 D19 0.94053 0.00000 -0.00015 0.00000 -0.00015 0.94039 D20 -1.66513 0.00000 0.00075 0.00000 0.00075 -1.66438 D21 3.12718 0.00000 0.01046 0.00000 0.01045 3.13764 D22 2.18661 0.00000 0.01063 0.00000 0.01063 2.19724 D23 -1.50016 0.00000 0.01265 0.00000 0.01264 -1.48751 D24 0.00064 0.00000 -0.00026 0.00000 -0.00026 0.00038 D25 -0.93993 0.00000 -0.00008 0.00000 -0.00008 -0.94001 D26 1.65649 0.00000 0.00193 0.00000 0.00193 1.65842 D27 -3.12713 0.00000 0.00211 0.00000 0.00212 -3.12502 D28 1.49956 0.00001 0.00062 0.00000 0.00063 1.50019 D29 -2.18621 0.00000 0.00185 0.00000 0.00185 -2.18436 D30 -0.00042 0.00000 0.00017 0.00000 0.00017 -0.00025 D31 -1.65691 0.00001 -0.00132 0.00000 -0.00132 -1.65823 D32 0.94050 0.00000 -0.00010 0.00000 -0.00010 0.94040 D33 3.14043 0.00000 0.00009 0.00000 0.00009 3.14052 D34 -0.00118 0.00000 0.00016 0.00000 0.00016 -0.00102 D35 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 D36 3.14155 0.00000 0.00012 0.00000 0.00012 -3.14152 D37 -3.14043 0.00000 -0.00009 0.00000 -0.00009 -3.14051 D38 0.00118 0.00000 -0.00014 0.00000 -0.00014 0.00103 D39 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D40 -3.14156 0.00000 -0.00009 0.00000 -0.00009 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 -3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14152 D44 0.00003 0.00000 -0.00008 0.00000 -0.00008 -0.00005 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14155 D47 3.14158 0.00000 0.00007 0.00000 0.00007 -3.14154 D48 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 D49 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 D50 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D51 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14157 D52 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D53 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D54 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D55 3.14157 0.00000 0.00006 0.00000 0.00006 -3.14155 D56 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 D57 0.00063 0.00000 -0.00025 0.00000 -0.00025 0.00038 D58 0.91184 0.00000 -0.00066 0.00000 -0.00066 0.91118 D59 -0.68740 0.00000 0.00060 0.00000 0.00060 -0.68681 D60 -0.00041 0.00000 0.00016 0.00000 0.00016 -0.00024 D61 0.68756 0.00000 -0.00049 0.00000 -0.00049 0.68707 D62 -0.91177 0.00000 0.00084 0.00000 0.00084 -0.91093 D63 -0.00063 0.00000 0.00025 0.00000 0.00025 -0.00038 D64 0.91016 0.00000 -0.00013 0.00000 -0.00013 0.91003 D65 -0.68533 0.00000 -0.00003 0.00000 -0.00003 -0.68536 D66 0.00041 0.00000 -0.00016 0.00000 -0.00016 0.00024 D67 -0.91018 0.00000 -0.00017 0.00000 -0.00017 -0.91035 D68 0.68510 0.00000 0.00015 0.00000 0.00015 0.68525 D69 -0.00008 0.00000 0.00013 0.00000 0.00013 0.00006 D70 -0.95161 0.00000 -0.00066 0.00000 -0.00066 -0.95227 D71 0.95180 0.00000 -0.00060 0.00000 -0.00060 0.95120 D72 0.00027 0.00000 -0.00139 0.00000 -0.00139 -0.00112 D73 0.00008 0.00000 -0.00014 0.00000 -0.00014 -0.00006 D74 0.33315 0.00000 -0.00464 0.00000 -0.00464 0.32851 D75 -0.31007 0.00000 -0.00271 0.00000 -0.00271 -0.31278 D76 0.02300 0.00001 -0.00721 0.00000 -0.00721 0.01579 D77 0.00008 0.00000 -0.00014 0.00000 -0.00014 -0.00006 D78 -0.33263 -0.00001 0.00357 0.00000 0.00357 -0.32906 D79 0.31015 0.00000 0.00244 0.00000 0.00244 0.31258 D80 -0.02256 -0.00001 0.00614 0.00000 0.00614 -0.01642 D81 -0.00008 0.00000 0.00013 0.00000 0.00013 0.00006 D82 -0.95165 0.00000 0.00080 0.00000 0.00080 -0.95086 D83 0.95120 0.00000 0.00116 0.00000 0.00116 0.95237 D84 -0.00037 0.00000 0.00183 0.00000 0.00183 0.00145 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.034371 0.001800 NO RMS Displacement 0.007033 0.001200 NO Predicted change in Energy=-2.623815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:25:08 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017539 0.003693 -0.257312 2 7 0 0.005723 -0.008694 2.122220 3 6 0 1.172922 -0.005663 2.820073 4 6 0 -1.168296 -0.017632 2.808451 5 6 0 1.207902 -0.011459 4.224877 6 6 0 -1.217050 -0.023851 4.212905 7 6 0 -0.008095 -0.020713 4.934255 8 1 0 2.086486 0.001584 2.233329 9 1 0 -2.076074 -0.019711 2.212777 10 1 0 2.162674 -0.008738 4.741323 11 1 0 -2.176845 -0.030891 4.719909 12 1 0 -0.013409 -0.025337 6.020813 13 47 0 -0.005286 0.052053 -4.615132 14 47 0 -1.460712 1.402126 -2.362139 15 47 0 -1.431038 -1.377560 -2.391654 16 47 0 1.470907 -1.346635 -2.405438 17 47 0 1.443014 1.432352 -2.376105 18 47 0 0.024328 -2.726664 -4.451584 19 47 0 3.847530 0.072263 -2.876182 20 47 0 -0.033563 2.826982 -4.389718 21 47 0 -3.844970 -0.008243 -2.814876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379595 0.000000 3 C 3.287142 1.359913 0.000000 4 C 3.287182 1.359894 2.341278 0.000000 5 C 4.637588 2.422067 1.405252 2.766337 0.000000 6 C 4.637651 2.422057 2.766275 1.405314 2.425013 7 C 5.191688 2.812094 2.421733 2.421801 1.407818 8 H 3.237876 2.083753 1.085781 3.305259 2.176774 9 H 3.238071 2.083794 3.305296 1.085768 3.851379 10 H 5.439496 3.392954 2.161208 3.851160 1.085501 11 H 5.439600 3.392945 3.851097 2.161254 3.420811 12 H 6.278269 3.898675 3.413577 3.413663 2.171907 13 Ag 4.358148 6.737636 7.528199 7.514455 8.923095 14 Ag 2.927650 4.924462 5.981072 5.369936 7.246276 15 Ag 2.926030 4.930836 5.985384 5.381406 7.253188 16 Ag 2.924057 4.943333 5.403052 5.993019 6.768526 17 Ag 2.926146 4.937343 5.398250 5.983395 6.761127 18 Ag 5.004678 7.113551 7.848574 7.840236 9.168105 19 Ag 4.640260 6.304765 6.293403 7.581665 7.576258 20 Ag 5.005032 7.102672 7.839680 7.822601 9.154739 21 Ag 4.632521 6.261211 7.545323 6.227879 8.665429 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851326 3.418006 0.000000 9 H 2.176798 3.418038 4.162665 0.000000 10 H 3.420817 2.179358 2.509172 4.935651 0.000000 11 H 1.085499 2.179340 4.935597 2.509181 4.339628 12 H 2.171932 1.086581 4.330741 4.330792 2.524423 13 Ag 8.911138 9.549665 7.160969 7.135381 9.604530 14 Ag 6.732309 7.574426 5.971805 4.830129 8.098064 15 Ag 6.745259 7.585166 5.972059 4.843616 8.103567 16 Ag 7.264801 7.603723 4.869784 5.972412 7.303745 17 Ag 7.253380 7.593318 4.869090 5.962408 7.297426 18 Ag 9.160763 9.768172 7.508921 7.493529 9.821872 19 Ag 8.712884 8.710764 5.404940 7.809932 7.802030 20 Ag 9.139640 9.749179 7.506147 7.474520 9.810233 21 Ag 7.503060 8.647011 7.788880 5.329767 9.653390 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584651 10.636230 0.000000 14 Ag 7.260977 8.625904 3.002822 0.000000 15 Ag 7.276268 8.637580 3.003402 2.780001 0.000000 16 Ag 8.112203 8.657409 3.003036 4.018949 2.902143 17 Ag 8.099251 8.646055 3.002672 2.903917 4.019456 18 Ag 9.809619 10.815252 2.783683 4.859838 2.860329 19 Ag 9.695583 9.699118 4.227120 5.496382 5.495456 20 Ag 9.785009 10.794225 2.784213 2.859729 4.860388 21 Ag 7.717262 9.630709 4.241195 2.806919 2.807350 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779282 0.000000 18 Ag 2.860731 4.859804 0.000000 19 Ag 2.807705 2.807422 4.993271 0.000000 20 Ag 4.860028 2.860054 5.554292 4.994212 0.000000 21 Ag 5.497043 5.498237 5.004008 7.693166 5.004543 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108156 -0.055107 -0.011966 2 7 0 -4.487512 -0.088610 -0.008877 3 6 0 -5.162990 -1.268895 -0.013120 4 6 0 -5.196005 1.072121 -0.001542 5 6 0 -6.566882 -1.330636 -0.010204 6 6 0 -6.601143 1.094105 0.001795 7 6 0 -7.299318 -0.128375 -0.002610 8 1 0 -4.558932 -2.171115 -0.018877 9 1 0 -4.617741 1.991084 0.001695 10 1 0 -7.065034 -2.295076 -0.013783 11 1 0 -7.126356 2.044066 0.007711 12 1 0 -8.385788 -0.143766 -0.000169 13 47 0 2.248666 0.050449 0.008500 14 47 0 -0.022597 1.449061 1.387699 15 47 0 -0.010992 1.447657 -1.392278 16 47 0 0.058220 -1.453661 -1.390723 17 47 0 0.046827 -1.454026 1.388536 18 47 0 2.067251 0.045408 -2.769261 19 47 0 0.583525 -3.834881 0.001056 20 47 0 2.041197 0.046764 2.784970 21 47 0 0.375303 3.855466 -0.001434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762847 0.0696398 0.0565811 Leave Link 202 at Fri Jul 18 01:25:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2829215690 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 Fri Jul 18 01:25:30 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 01:25:56 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:26:07 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5538628215 Leave Link 401 at Fri Jul 18 01:26:35 2008, MaxMem= 1009254400 cpu: 68.1 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30550025661 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30550025661 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-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= 0.061 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=1.12D-04 MaxDP=2.99D-03 OVMax= 4.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 1.00D+00 E= -1706.30562588182 Delta-E= -0.000125625208 Rises=F Damp=T DIIS: error= 6.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30562588182 IErMin= 2 ErrMin= 6.28D-04 ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=1.82D-03 DE=-1.26D-04 OVMax= 9.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 2.18D+00 E= -1706.30576483210 Delta-E= -0.000138950275 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576483210 IErMin= 3 ErrMin= 7.97D-05 ErrMax= 7.97D-05 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D+00 0.110D+01 0.492D+00 Coeff: -0.594D+00 0.110D+01 0.492D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.82D-06 MaxDP=2.24D-04 DE=-1.39D-04 OVMax= 6.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.48D-06 CP: 1.00D+00 2.19D+00 5.37D-01 E= -1706.30576589123 Delta-E= -0.000001059132 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576589123 IErMin= 4 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D+00 0.290D+00 0.301D+00 0.567D+00 Coeff: -0.158D+00 0.290D+00 0.301D+00 0.567D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=1.10D-04 DE=-1.06D-06 OVMax= 3.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 2.19D+00 6.43D-01 5.57D-01 E= -1706.30576609602 Delta-E= -0.000000204795 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576609602 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.172D-01 0.132D+00 0.371D+00 0.490D+00 Coeff: -0.104D-01 0.172D-01 0.132D+00 0.371D+00 0.490D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=5.26D-05 DE=-2.05D-07 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 2.20D+00 6.26D-01 6.80D-01 6.22D-01 E= -1706.30576613882 Delta-E= -0.000000042802 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576613882 IErMin= 6 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.195D-01 0.394D-01 0.136D+00 0.261D+00 0.573D+00 Coeff: 0.101D-01-0.195D-01 0.394D-01 0.136D+00 0.261D+00 0.573D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=1.26D-05 DE=-4.28D-08 OVMax= 3.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 2.20D+00 6.40D-01 6.69D-01 6.69D-01 CP: 6.47D-01 E= -1706.30576614154 Delta-E= -0.000000002716 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576614154 IErMin= 7 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-02-0.144D-01 0.477D-02 0.320D-01 0.872D-01 0.363D+00 Coeff-Com: 0.520D+00 Coeff: 0.760D-02-0.144D-01 0.477D-02 0.320D-01 0.872D-01 0.363D+00 Coeff: 0.520D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=4.38D-06 DE=-2.72D-09 OVMax= 1.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 2.20D+00 6.42D-01 6.71D-01 6.56D-01 CP: 7.39D-01 6.23D-01 E= -1706.30576614095 Delta-E= 0.000000000587 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576614154 IErMin= 8 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-02-0.634D-02-0.176D-02 0.400D-02 0.216D-01 0.149D+00 Coeff-Com: 0.321D+00 0.509D+00 Coeff: 0.338D-02-0.634D-02-0.176D-02 0.400D-02 0.216D-01 0.149D+00 Coeff: 0.321D+00 0.509D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=2.76D-06 DE= 5.87D-10 OVMax= 7.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.97D-08 CP: 1.00D+00 2.20D+00 6.40D-01 6.76D-01 6.62D-01 CP: 7.42D-01 6.93D-01 5.62D-01 E= -1706.30576614207 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576614207 IErMin= 9 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.224D-02-0.152D-02-0.130D-02 0.438D-02 0.498D-01 Coeff-Com: 0.139D+00 0.298D+00 0.512D+00 Coeff: 0.120D-02-0.224D-02-0.152D-02-0.130D-02 0.438D-02 0.498D-01 Coeff: 0.139D+00 0.298D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=9.89D-07 DE=-1.12D-09 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 2.20D+00 6.40D-01 6.75D-01 6.65D-01 CP: 7.44D-01 6.89D-01 6.51D-01 8.08D-01 E= -1706.30576614191 Delta-E= 0.000000000164 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30576614207 IErMin=10 ErrMin= 9.33D-08 ErrMax= 9.33D-08 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 4.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.211D-03-0.443D-03-0.185D-02-0.264D-02-0.757D-02 Coeff-Com: 0.555D-02 0.536D-01 0.286D+00 0.667D+00 Coeff: -0.107D-03 0.211D-03-0.443D-03-0.185D-02-0.264D-02-0.757D-02 Coeff: 0.555D-02 0.536D-01 0.286D+00 0.667D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=2.48D-07 DE= 1.64D-10 OVMax= 9.45D-07 SCF Done: E(RB+HF-LYP) = -1706.30576614 A.U. after 10 cycles Convg = 0.8396D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795016285D+02 PE=-1.014416004602D+04 EE= 4.434091856683D+03 Leave Link 502 at Fri Jul 18 01:33:22 2008, MaxMem= 1009254400 cpu: 1579.4 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:33:55 2008, MaxMem= 1009254400 cpu: 89.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:34:06 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:36:42 2008, MaxMem= 1009254400 cpu: 581.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187490D+00-5.21611746D-02 1.81661255D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019800 0.000039404 0.000003768 2 7 -0.000013804 -0.000013574 -0.000023847 3 6 0.000008599 0.000001346 0.000019406 4 6 -0.000010410 -0.000001502 0.000017703 5 6 0.000000415 0.000000504 -0.000009554 6 6 -0.000003513 0.000000445 -0.000010420 7 6 -0.000002098 -0.000000159 0.000010499 8 1 -0.000002527 -0.000001165 0.000000661 9 1 0.000001094 -0.000001365 -0.000000984 10 1 -0.000002605 -0.000000287 0.000001241 11 1 -0.000001055 -0.000000569 -0.000000673 12 1 -0.000002399 -0.000000669 -0.000002143 13 47 0.000021272 0.000000680 0.000013030 14 47 -0.000001112 -0.000013329 -0.000005283 15 47 -0.000021870 0.000003332 -0.000012176 16 47 0.000017794 0.000002695 -0.000003938 17 47 -0.000005803 -0.000022993 0.000005812 18 47 0.000003537 0.000001488 -0.000004289 19 47 -0.000014625 0.000004124 -0.000005925 20 47 0.000004053 0.000000582 -0.000004988 21 47 0.000005259 0.000001012 0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039404 RMS 0.000010585 Leave Link 716 at Fri Jul 18 01:36:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013245 RMS 0.000003175 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 56 Eigenvalues --- 0.00018 0.00039 0.00072 0.00195 0.00370 Eigenvalues --- 0.00779 0.00895 0.01204 0.01637 0.01859 Eigenvalues --- 0.02000 0.02000 0.02003 0.02023 0.02065 Eigenvalues --- 0.02117 0.02143 0.02161 0.02599 0.02739 Eigenvalues --- 0.03160 0.03197 0.03212 0.03557 0.04462 Eigenvalues --- 0.05716 0.05795 0.06314 0.06477 0.06938 Eigenvalues --- 0.07105 0.07736 0.08604 0.08742 0.09323 Eigenvalues --- 0.10428 0.12597 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16283 0.22000 0.22024 0.23097 Eigenvalues --- 0.25002 0.35039 0.35067 0.35201 0.35224 Eigenvalues --- 0.36281 0.40793 0.41985 0.44570 0.45539 Eigenvalues --- 0.53633 0.562211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.70782933D-07. Quartic linear search produced a step of -0.90474. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.01021763 RMS(Int)= 0.00003931 Iteration 2 RMS(Cart)= 0.00005737 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 0.00000 -0.00001 -0.00001 4.49677 R2 5.53246 0.00000 0.00010 -0.00064 -0.00054 5.53192 R3 5.52940 0.00001 -0.00020 0.00122 0.00102 5.53042 R4 5.52567 0.00001 -0.00014 0.00101 0.00087 5.52654 R5 5.52961 -0.00001 0.00024 -0.00149 -0.00125 5.52837 R6 2.56986 0.00001 0.00000 0.00001 0.00001 2.56987 R7 2.56983 0.00001 0.00000 0.00000 0.00000 2.56983 R8 2.65554 -0.00001 0.00000 -0.00002 -0.00001 2.65553 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 0.00001 0.00000 2.65566 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67451 0.00000 0.00015 -0.00132 -0.00117 5.67334 R18 5.67561 0.00000 0.00006 -0.00011 -0.00005 5.67556 R19 5.67492 0.00000 0.00011 -0.00077 -0.00066 5.67426 R20 5.67423 -0.00001 0.00020 -0.00207 -0.00187 5.67236 R21 5.26040 0.00000 -0.00008 0.00023 0.00015 5.26055 R22 7.98810 -0.00001 0.00064 -0.00375 -0.00311 7.98499 R23 5.26140 0.00000 0.00005 -0.00027 -0.00022 5.26118 R24 8.01470 0.00001 -0.00026 0.00225 0.00199 8.01669 R25 5.25344 0.00000 0.00000 -0.00005 -0.00005 5.25339 R26 5.48761 0.00000 0.00019 -0.00107 -0.00087 5.48673 R27 5.40410 0.00000 0.00000 0.00017 0.00018 5.40428 R28 5.30431 -0.00001 0.00000 -0.00019 -0.00019 5.30412 R29 5.48426 0.00001 -0.00025 0.00132 0.00107 5.48533 R30 5.40524 0.00000 0.00006 -0.00015 -0.00009 5.40514 R31 5.30512 -0.00001 0.00008 -0.00031 -0.00024 5.30489 R32 5.25208 -0.00001 0.00003 -0.00025 -0.00022 5.25186 R33 5.40600 0.00000 0.00003 0.00011 0.00014 5.40614 R34 5.30579 0.00000 0.00003 -0.00026 -0.00022 5.30557 R35 5.30526 -0.00001 -0.00001 0.00001 0.00000 5.30526 R36 5.40472 0.00000 -0.00005 0.00014 0.00009 5.40481 A1 2.37303 0.00000 -0.00009 -0.00059 -0.00068 2.37235 A2 2.38110 0.00000 0.00053 -0.00193 -0.00140 2.37970 A3 2.39600 0.00000 0.00010 0.00058 0.00067 2.39667 A4 2.38770 0.00001 -0.00053 0.00194 0.00141 2.38911 A5 1.51415 0.00000 0.00000 0.00000 0.00000 1.51415 A6 1.51424 0.00000 0.00000 -0.00002 -0.00003 1.51421 A7 2.10467 0.00000 0.00000 -0.00003 -0.00003 2.10465 A8 2.10474 0.00000 0.00000 0.00004 0.00003 2.10477 A9 2.07378 -0.00001 0.00000 -0.00001 -0.00001 2.07377 A10 2.13454 0.00000 0.00000 0.00001 0.00001 2.13455 A11 2.03182 0.00000 0.00000 -0.00002 -0.00002 2.03180 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13447 0.00000 0.00000 0.00000 0.00000 2.13446 A14 2.03193 0.00000 0.00000 -0.00001 -0.00001 2.03192 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10386 0.00000 0.00000 0.00001 0.00000 2.10386 A25 1.46619 0.00000 -0.00005 0.00039 0.00034 1.46653 A26 1.99311 0.00000 -0.00001 0.00009 0.00008 1.99319 A27 1.70214 0.00000 -0.00010 0.00068 0.00058 1.70271 A28 1.46635 0.00000 -0.00004 0.00028 0.00024 1.46659 A29 1.70157 0.00000 -0.00015 0.00081 0.00066 1.70223 A30 1.99287 0.00000 -0.00004 0.00035 0.00031 1.99318 A31 1.99284 0.00000 -0.00007 0.00052 0.00046 1.99329 A32 1.69721 0.00000 -0.00001 -0.00007 -0.00007 1.69714 A33 1.99317 0.00000 -0.00002 0.00029 0.00027 1.99344 A34 1.69783 0.00000 0.00004 -0.00028 -0.00024 1.69759 A35 1.54170 0.00000 -0.00004 0.00032 0.00028 1.54198 A36 3.00176 0.00000 -0.00005 0.00053 0.00047 3.00223 A37 1.54129 0.00000 0.00001 -0.00009 -0.00008 1.54121 A38 1.54198 0.00000 -0.00002 0.00023 0.00021 1.54218 A39 2.27919 0.00000 -0.00008 0.00033 0.00025 2.27944 A40 1.54140 0.00000 0.00000 0.00002 0.00002 1.54142 A41 1.65081 0.00000 0.00000 0.00002 0.00002 1.65083 A42 2.08950 0.00000 -0.00001 -0.00001 -0.00002 2.08947 A43 1.88058 0.00000 0.00003 -0.00023 -0.00020 1.88038 A44 1.57048 0.00000 -0.00003 0.00014 0.00011 1.57059 A45 2.07755 0.00000 -0.00001 0.00023 0.00021 2.07776 A46 2.59408 0.00000 -0.00005 0.00038 0.00033 2.59440 A47 2.16506 0.00000 -0.00007 0.00073 0.00066 2.16572 A48 1.65118 0.00000 0.00008 -0.00058 -0.00050 1.65068 A49 2.08987 0.00000 0.00004 -0.00015 -0.00011 2.08976 A50 1.88116 0.00000 0.00009 -0.00067 -0.00059 1.88057 A51 1.57087 0.00000 0.00004 -0.00017 -0.00014 1.57073 A52 2.07680 0.00000 0.00000 -0.00019 -0.00019 2.07661 A53 2.59421 0.00000 -0.00001 0.00010 0.00009 2.59430 A54 2.16397 0.00000 -0.00014 0.00080 0.00066 2.16463 A55 1.65203 0.00000 0.00006 -0.00041 -0.00035 1.65168 A56 2.09081 0.00000 0.00003 -0.00017 -0.00013 2.09067 A57 1.88654 0.00000 -0.00006 0.00021 0.00015 1.88669 A58 1.57137 0.00000 0.00005 -0.00028 -0.00023 1.57113 A59 2.59172 0.00000 0.00010 -0.00050 -0.00041 2.59131 A60 2.07696 0.00000 0.00000 -0.00022 -0.00022 2.07674 A61 2.15543 0.00000 0.00010 -0.00057 -0.00047 2.15496 A62 1.65141 0.00000 -0.00004 0.00032 0.00029 1.65170 A63 1.88566 0.00000 -0.00015 0.00079 0.00064 1.88630 A64 2.09020 0.00000 -0.00004 0.00026 0.00023 2.09043 A65 1.57047 0.00000 -0.00005 0.00032 0.00026 1.57074 A66 2.59105 0.00000 0.00002 -0.00004 -0.00002 2.59103 A67 2.07753 0.00000 -0.00001 0.00028 0.00027 2.07779 A68 2.15677 0.00000 0.00020 -0.00094 -0.00074 2.15603 D1 -2.38570 0.00000 -0.00012 -0.01884 -0.01896 -2.40466 D2 0.75479 0.00000 -0.00012 -0.01945 -0.01957 0.73522 D3 2.38530 0.00000 -0.00057 -0.01625 -0.01682 2.36848 D4 -0.75740 0.00000 -0.00057 -0.01687 -0.01743 -0.77483 D5 0.76213 0.00000 -0.00126 -0.01477 -0.01602 0.74611 D6 -2.38057 0.00000 -0.00125 -0.01538 -0.01664 -2.39720 D7 -0.78066 0.00000 -0.00079 -0.01741 -0.01820 -0.79886 D8 2.35982 0.00000 -0.00078 -0.01802 -0.01881 2.34102 D9 -3.13774 0.00001 -0.00075 0.00246 0.00171 -3.13603 D10 2.20493 0.00001 -0.00075 0.00236 0.00161 2.20654 D11 -1.47290 0.00001 -0.00085 0.00339 0.00254 -1.47037 D12 -0.00038 0.00000 0.00002 -0.00030 -0.00028 -0.00067 D13 -0.94090 0.00000 0.00002 -0.00040 -0.00038 -0.94128 D14 1.66445 0.00000 -0.00008 0.00063 0.00055 1.66500 D15 3.12513 0.00000 -0.00017 -0.00079 -0.00096 3.12417 D16 -2.21791 0.00000 -0.00017 -0.00103 -0.00120 -2.21912 D17 1.46050 0.00000 -0.00010 -0.00125 -0.00135 1.45916 D18 0.00025 0.00000 -0.00001 -0.00004 -0.00005 0.00020 D19 0.94039 0.00000 -0.00001 -0.00028 -0.00029 0.94010 D20 -1.66438 0.00000 0.00005 -0.00049 -0.00044 -1.66482 D21 3.13764 -0.00001 0.00077 -0.00253 -0.00176 3.13587 D22 2.19724 0.00000 0.00078 -0.00246 -0.00168 2.19556 D23 -1.48751 -0.00001 0.00093 -0.00349 -0.00256 -1.49007 D24 0.00038 0.00000 -0.00002 0.00030 0.00028 0.00067 D25 -0.94001 0.00000 -0.00001 0.00037 0.00037 -0.93964 D26 1.65842 0.00000 0.00014 -0.00065 -0.00051 1.65791 D27 -3.12502 0.00000 0.00015 0.00087 0.00102 -3.12399 D28 1.50019 0.00000 0.00004 0.00129 0.00134 1.50152 D29 -2.18436 0.00000 0.00013 0.00117 0.00131 -2.18306 D30 -0.00025 0.00000 0.00001 0.00004 0.00005 -0.00020 D31 -1.65823 0.00000 -0.00010 0.00046 0.00036 -1.65787 D32 0.94040 0.00000 -0.00001 0.00034 0.00034 0.94074 D33 3.14052 0.00000 0.00001 -0.00066 -0.00065 3.13987 D34 -0.00102 0.00000 0.00001 -0.00066 -0.00064 -0.00166 D35 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D36 -3.14152 0.00000 0.00001 -0.00005 -0.00004 -3.14157 D37 -3.14051 0.00000 -0.00001 0.00066 0.00065 -3.13986 D38 0.00103 0.00000 -0.00001 0.00070 0.00069 0.00173 D39 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D40 3.14154 0.00000 -0.00001 0.00010 0.00009 -3.14155 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D43 3.14152 0.00000 -0.00001 0.00001 0.00000 3.14152 D44 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D48 0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00007 D49 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D50 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D51 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D52 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D55 -3.14155 0.00000 0.00000 -0.00001 0.00000 -3.14155 D56 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D57 0.00038 0.00000 -0.00002 0.00030 0.00028 0.00065 D58 0.91118 0.00000 -0.00005 0.00062 0.00057 0.91175 D59 -0.68681 0.00000 0.00004 -0.00005 -0.00001 -0.68682 D60 -0.00024 0.00000 0.00001 0.00004 0.00005 -0.00020 D61 0.68707 0.00000 -0.00004 0.00034 0.00030 0.68738 D62 -0.91093 0.00000 0.00006 -0.00033 -0.00027 -0.91120 D63 -0.00038 0.00000 0.00002 -0.00030 -0.00028 -0.00065 D64 0.91003 0.00000 -0.00001 -0.00003 -0.00004 0.90999 D65 -0.68536 0.00000 0.00000 -0.00010 -0.00010 -0.68546 D66 0.00024 0.00000 -0.00001 -0.00004 -0.00005 0.00020 D67 -0.91035 0.00000 -0.00001 -0.00003 -0.00004 -0.91039 D68 0.68525 0.00000 0.00001 -0.00021 -0.00020 0.68505 D69 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00000 D70 -0.95227 0.00000 -0.00005 0.00010 0.00005 -0.95221 D71 0.95120 0.00000 -0.00004 0.00009 0.00005 0.95125 D72 -0.00112 0.00000 -0.00010 0.00026 0.00016 -0.00097 D73 -0.00006 0.00000 -0.00001 0.00007 0.00006 0.00000 D74 0.32851 0.00000 -0.00034 0.00171 0.00137 0.32988 D75 -0.31278 0.00000 -0.00020 0.00148 0.00128 -0.31150 D76 0.01579 0.00001 -0.00053 0.00312 0.00260 0.01838 D77 -0.00006 0.00000 -0.00001 0.00007 0.00006 0.00000 D78 -0.32906 0.00000 0.00026 -0.00122 -0.00096 -0.33002 D79 0.31258 0.00000 0.00018 -0.00137 -0.00119 0.31140 D80 -0.01642 0.00000 0.00045 -0.00266 -0.00221 -0.01862 D81 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00000 D82 -0.95086 0.00000 0.00006 -0.00034 -0.00028 -0.95113 D83 0.95237 0.00000 0.00009 -0.00039 -0.00031 0.95206 D84 0.00145 0.00000 0.00013 -0.00066 -0.00053 0.00092 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.052976 0.001800 NO RMS Displacement 0.010217 0.001200 NO Predicted change in Energy=-1.038742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:37:04 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019953 0.004207 -0.257332 2 7 0 0.006465 -0.009010 2.122183 3 6 0 1.173187 -0.020873 2.820748 4 6 0 -1.167983 -0.002824 2.807709 5 6 0 1.207250 -0.026914 4.225566 6 6 0 -1.217653 -0.008211 4.212137 7 6 0 -0.009191 -0.020450 4.934216 8 1 0 2.087113 -0.025444 2.234542 9 1 0 -2.075352 0.006584 2.211485 10 1 0 2.161669 -0.036402 4.742584 11 1 0 -2.177764 -0.002857 4.718564 12 1 0 -0.015212 -0.024829 6.020771 13 47 0 -0.005811 0.052226 -4.614504 14 47 0 -1.466647 1.394577 -2.361222 15 47 0 -1.423530 -1.384905 -2.390767 16 47 0 1.478782 -1.339515 -2.406524 17 47 0 1.436423 1.439171 -2.376993 18 47 0 0.037295 -2.726437 -4.451708 19 47 0 3.847276 0.091616 -2.880492 20 47 0 -0.048024 2.826908 -4.389652 21 47 0 -3.844559 -0.027356 -2.810519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379590 0.000000 3 C 3.287119 1.359917 0.000000 4 C 3.287206 1.359895 2.341276 0.000000 5 C 4.637566 2.422071 1.405245 2.766339 0.000000 6 C 4.637669 2.422059 2.766268 1.405316 2.425012 7 C 5.191688 2.812099 2.421728 2.421805 1.407819 8 H 3.237818 2.083744 1.085781 3.305251 2.176773 9 H 3.238112 2.083790 3.305293 1.085767 3.851379 10 H 5.439463 3.392957 2.161202 3.851162 1.085501 11 H 5.439627 3.392946 3.851091 2.161254 3.420810 12 H 6.278269 3.898680 3.413569 3.413668 2.171906 13 Ag 4.357512 6.736976 7.528502 7.512850 8.923263 14 Ag 2.927364 4.923519 5.985401 5.362814 7.249561 15 Ag 2.926571 4.929978 5.980251 5.385128 7.248517 16 Ag 2.924516 4.944406 5.399683 5.998361 6.766186 17 Ag 2.925486 4.938076 5.405324 5.978580 6.767253 18 Ag 5.004948 7.113467 7.842126 7.846649 9.162495 19 Ag 4.640798 6.307829 6.298217 7.584021 7.581547 20 Ag 5.004830 7.102774 7.847998 7.814326 9.161987 21 Ag 4.631869 6.257977 7.542478 6.223275 8.661828 6 7 8 9 10 6 C 0.000000 7 C 1.407809 0.000000 8 H 3.851319 3.418005 0.000000 9 H 2.176804 3.418043 4.162652 0.000000 10 H 3.420817 2.179360 2.509174 4.935652 0.000000 11 H 1.085500 2.179340 4.935590 2.509187 4.339629 12 H 2.171934 1.086581 4.330739 4.330799 2.524422 13 Ag 8.909646 9.548997 7.162108 7.132966 9.605255 14 Ag 6.725984 7.572971 5.980528 4.817333 8.104100 15 Ag 6.748037 7.584026 5.963742 4.851993 8.096715 16 Ag 7.269787 7.605291 4.861722 5.980791 7.298916 17 Ag 7.249529 7.594344 4.882084 5.953066 7.306960 18 Ag 9.166562 9.768321 7.496869 7.505386 9.812454 19 Ag 8.716011 8.715191 5.410679 7.811080 7.808261 20 Ag 9.132179 9.749024 7.521613 7.459175 9.822373 21 Ag 7.497913 8.642396 7.787000 5.324638 9.650089 11 12 13 14 15 11 H 0.000000 12 H 2.524451 0.000000 13 Ag 9.582617 10.635558 0.000000 14 Ag 7.251336 8.624336 3.002203 0.000000 15 Ag 7.281586 8.636384 3.003378 2.779973 0.000000 16 Ag 8.119350 8.659083 3.002688 4.019062 2.902709 17 Ag 8.092510 8.647137 3.001684 2.903455 4.019318 18 Ag 9.819280 10.815464 2.783761 4.859499 2.860279 19 Ag 9.698230 9.703857 4.225474 5.495918 5.495574 20 Ag 9.772561 10.793997 2.784097 2.859823 4.860753 21 Ag 7.711413 9.625777 4.242249 2.806818 2.807225 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779165 0.000000 18 Ag 2.860806 4.859453 0.000000 19 Ag 2.807587 2.807423 4.992604 0.000000 20 Ag 4.860351 2.860104 5.554346 4.993270 0.000000 21 Ag 5.497538 5.497946 5.004731 7.693073 5.005413 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107889 -0.063066 -0.011570 2 7 0 -4.487167 -0.101539 -0.009272 3 6 0 -5.160171 -1.283015 -0.032812 4 6 0 -5.198099 1.057411 0.017614 5 6 0 -6.563921 -1.347765 -0.030276 6 6 0 -6.603281 1.076365 0.021962 7 6 0 -7.298885 -0.147346 -0.002382 8 1 0 -4.554207 -2.183728 -0.053832 9 1 0 -4.621766 1.977411 0.035762 10 1 0 -7.060042 -2.313063 -0.049667 11 1 0 -7.130489 2.024985 0.043889 12 1 0 -8.385317 -0.165075 0.000322 13 47 0 2.247908 0.057501 0.008735 14 47 0 -0.027611 1.450056 1.385699 15 47 0 -0.015874 1.445741 -1.394247 16 47 0 0.063514 -1.455878 -1.389207 17 47 0 0.051802 -1.452309 1.389931 18 47 0 2.067359 0.048970 -2.769152 19 47 0 0.598689 -3.832833 0.005862 20 47 0 2.040903 0.056699 2.785126 21 47 0 0.360095 3.856530 -0.005990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762891 0.0696394 0.0565836 Leave Link 202 at Fri Jul 18 01:37:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3508831982 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 Fri Jul 18 01:37:26 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 01:37:52 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:38:03 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4583439764 Leave Link 401 at Fri Jul 18 01:38:30 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30525949812 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30525949812 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-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=1.08D-04 MaxDP=5.47D-03 OVMax= 8.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.41D-05 CP: 1.00D+00 E= -1706.30549677500 Delta-E= -0.000237276883 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30549677500 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.22D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.60D-05 MaxDP=3.36D-03 DE=-2.37D-04 OVMax= 1.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576491283 Delta-E= -0.000268137822 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576491283 IErMin= 3 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 5.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D+00 0.479D+00 0.786D+00 Coeff: -0.264D+00 0.479D+00 0.786D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.23D-06 MaxDP=1.85D-04 DE=-2.68D-04 OVMax= 3.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 2.21D+00 8.19D-01 E= -1706.30576492474 Delta-E= -0.000000011912 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576492474 IErMin= 4 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-01 0.106D+00 0.514D+00 0.440D+00 Coeff: -0.599D-01 0.106D+00 0.514D+00 0.440D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=1.12D-04 DE=-1.19D-08 OVMax= 2.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 2.21D+00 8.84D-01 4.62D-01 E= -1706.30576517989 Delta-E= -0.000000255152 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576517989 IErMin= 5 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 8.82D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.267D-02 0.184D+00 0.220D+00 0.596D+00 Coeff: -0.231D-02 0.267D-02 0.184D+00 0.220D+00 0.596D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.30D-07 MaxDP=3.50D-05 DE=-2.55D-07 OVMax= 8.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 2.21D+00 8.88D-01 5.36D-01 6.69D-01 E= -1706.30576518902 Delta-E= -0.000000009125 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576518902 IErMin= 6 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.206D-01 0.997D-02 0.530D-01 0.387D+00 0.559D+00 Coeff: 0.111D-01-0.206D-01 0.997D-02 0.530D-01 0.387D+00 0.559D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=1.81D-05 DE=-9.12D-09 OVMax= 3.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 2.21D+00 8.95D-01 5.18D-01 7.69D-01 CP: 5.30D-01 E= -1706.30576519201 Delta-E= -0.000000002993 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576519201 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-02-0.124D-01-0.298D-02 0.226D-01 0.200D+00 0.339D+00 Coeff-Com: 0.447D+00 Coeff: 0.673D-02-0.124D-01-0.298D-02 0.226D-01 0.200D+00 0.339D+00 Coeff: 0.447D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=4.06D-06 DE=-2.99D-09 OVMax= 9.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.00D+00 2.21D+00 8.94D-01 5.24D-01 7.63D-01 CP: 5.85D-01 4.91D-01 E= -1706.30576518948 Delta-E= 0.000000002525 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576519201 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.536D-02-0.255D-02 0.852D-02 0.811D-01 0.145D+00 Coeff-Com: 0.259D+00 0.511D+00 Coeff: 0.290D-02-0.536D-02-0.255D-02 0.852D-02 0.811D-01 0.145D+00 Coeff: 0.259D+00 0.511D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=1.21D-06 DE= 2.52D-09 OVMax= 2.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 2.21D+00 8.94D-01 5.27D-01 7.62D-01 CP: 5.78D-01 5.23D-01 5.83D-01 E= -1706.30576519050 Delta-E= -0.000000001020 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576519201 IErMin= 9 ErrMin= 6.28D-08 ErrMax= 6.28D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.788D-03-0.916D-03 0.619D-03 0.996D-02 0.203D-01 Coeff-Com: 0.673D-01 0.311D+00 0.592D+00 Coeff: 0.431D-03-0.788D-03-0.916D-03 0.619D-03 0.996D-02 0.203D-01 Coeff: 0.673D-01 0.311D+00 0.592D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=6.84D-07 DE=-1.02D-09 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 1.00D+00 2.21D+00 8.94D-01 5.26D-01 7.64D-01 CP: 5.74D-01 5.20D-01 7.31D-01 6.82D-01 E= -1706.30576519015 Delta-E= 0.000000000352 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576519201 IErMin= 9 ErrMin= 6.28D-08 ErrMax= 6.44D-08 EMaxC= 1.00D-01 BMatC= 4.74D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.231D-03-0.249D-03-0.828D-03-0.489D-02-0.694D-02 Coeff-Com: 0.834D-02 0.139D+00 0.403D+00 0.462D+00 Coeff: -0.122D-03 0.231D-03-0.249D-03-0.828D-03-0.489D-02-0.694D-02 Coeff: 0.834D-02 0.139D+00 0.403D+00 0.462D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=1.72D-07 DE= 3.52D-10 OVMax= 3.70D-07 SCF Done: E(RB+HF-LYP) = -1706.30576519 A.U. after 10 cycles Convg = 0.4594D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795299976D+02 PE=-1.014429543693D+04 EE= 4.434159258540D+03 Leave Link 502 at Fri Jul 18 01:45:12 2008, MaxMem= 1009254400 cpu: 1557.3 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:45:46 2008, MaxMem= 1009254400 cpu: 94.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:45:57 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 01:48:34 2008, MaxMem= 1009254400 cpu: 582.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.02178405D+00-5.99781910D-02 1.65931802D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023934 0.000019085 0.000001834 2 7 -0.000016101 -0.000010906 -0.000015308 3 6 0.000005802 0.000005923 0.000014720 4 6 -0.000008242 -0.000007967 0.000012165 5 6 0.000000582 -0.000000855 -0.000007457 6 6 -0.000003866 -0.000000388 -0.000008551 7 6 -0.000002421 -0.000000005 0.000007956 8 1 -0.000002226 0.000000114 0.000000723 9 1 0.000000853 -0.000000190 -0.000001242 10 1 -0.000002611 -0.000000240 0.000001518 11 1 -0.000001352 -0.000000768 -0.000000812 12 1 -0.000002757 -0.000000857 -0.000001630 13 47 0.000022171 -0.000016006 -0.000013634 14 47 -0.000019718 0.000005662 -0.000000078 15 47 0.000001323 -0.000002612 -0.000007912 16 47 -0.000005441 -0.000002166 0.000007125 17 47 0.000013896 0.000000516 0.000016531 18 47 0.000002301 0.000003985 -0.000000403 19 47 -0.000005437 0.000001637 -0.000010725 20 47 0.000004677 0.000003841 -0.000006056 21 47 -0.000005365 0.000002197 0.000011235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023934 RMS 0.000008676 Leave Link 716 at Fri Jul 18 01:48:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009816 RMS 0.000002767 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 56 Trust test=-9.98D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95916. Iteration 1 RMS(Cart)= 0.00942598 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49677 0.00000 0.00001 0.00000 0.00001 4.49678 R2 5.53192 0.00000 0.00063 0.00000 0.00063 5.53255 R3 5.53042 0.00000 -0.00119 0.00000 -0.00119 5.52923 R4 5.52654 0.00000 -0.00099 0.00000 -0.00099 5.52555 R5 5.52837 0.00000 0.00145 0.00000 0.00145 5.52982 R6 2.56987 0.00001 -0.00001 0.00000 -0.00001 2.56986 R7 2.56983 0.00001 0.00000 0.00000 0.00000 2.56983 R8 2.65553 0.00000 0.00001 0.00000 0.00001 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 0.00000 -0.00001 0.00000 -0.00001 2.65566 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67334 0.00001 0.00128 0.00000 0.00128 5.67462 R18 5.67556 0.00000 0.00011 0.00000 0.00011 5.67567 R19 5.67426 0.00000 0.00075 0.00000 0.00075 5.67501 R20 5.67236 0.00001 0.00201 0.00000 0.00201 5.67437 R21 5.26055 0.00000 -0.00023 0.00000 -0.00023 5.26032 R22 7.98499 -0.00001 0.00366 0.00000 0.00366 7.98865 R23 5.26118 0.00000 0.00026 0.00000 0.00026 5.26144 R24 8.01669 0.00001 -0.00219 0.00000 -0.00219 8.01450 R25 5.25339 0.00000 0.00005 0.00000 0.00005 5.25343 R26 5.48673 0.00001 0.00104 0.00000 0.00104 5.48778 R27 5.40428 0.00001 -0.00017 0.00000 -0.00017 5.40412 R28 5.30412 0.00000 0.00018 0.00000 0.00018 5.30430 R29 5.48533 0.00000 -0.00129 0.00000 -0.00129 5.48404 R30 5.40514 0.00000 0.00015 0.00000 0.00015 5.40529 R31 5.30489 0.00000 0.00031 0.00000 0.00031 5.30520 R32 5.25186 0.00000 0.00024 0.00000 0.00024 5.25210 R33 5.40614 0.00000 -0.00011 0.00000 -0.00011 5.40603 R34 5.30557 0.00000 0.00025 0.00000 0.00025 5.30582 R35 5.30526 0.00000 -0.00001 0.00000 -0.00001 5.30525 R36 5.40481 0.00000 -0.00014 0.00000 -0.00014 5.40467 A1 2.37235 0.00000 0.00056 0.00000 0.00056 2.37290 A2 2.37970 0.00000 0.00191 0.00000 0.00191 2.38161 A3 2.39667 0.00000 -0.00054 0.00000 -0.00054 2.39613 A4 2.38911 0.00000 -0.00192 0.00000 -0.00192 2.38719 A5 1.51415 0.00000 0.00000 0.00000 0.00000 1.51415 A6 1.51421 0.00000 0.00002 0.00000 0.00002 1.51424 A7 2.10465 0.00000 0.00003 0.00000 0.00003 2.10467 A8 2.10477 0.00000 -0.00004 0.00000 -0.00004 2.10473 A9 2.07377 -0.00001 0.00001 0.00000 0.00001 2.07378 A10 2.13455 0.00000 -0.00001 0.00000 -0.00001 2.13454 A11 2.03180 0.00000 0.00002 0.00000 0.00002 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13446 0.00000 0.00000 0.00000 0.00000 2.13447 A14 2.03192 0.00000 0.00001 0.00000 0.00001 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A20 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10386 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46653 0.00000 -0.00038 0.00000 -0.00038 1.46615 A26 1.99319 0.00000 -0.00008 0.00000 -0.00008 1.99311 A27 1.70271 0.00000 -0.00066 0.00000 -0.00066 1.70206 A28 1.46659 0.00000 -0.00027 0.00000 -0.00027 1.46632 A29 1.70223 0.00000 -0.00079 0.00000 -0.00079 1.70144 A30 1.99318 0.00000 -0.00034 0.00000 -0.00034 1.99283 A31 1.99329 0.00000 -0.00051 0.00000 -0.00051 1.99279 A32 1.69714 0.00000 0.00006 0.00000 0.00006 1.69720 A33 1.99344 0.00000 -0.00028 0.00000 -0.00028 1.99316 A34 1.69759 0.00000 0.00027 0.00000 0.00027 1.69787 A35 1.54198 0.00000 -0.00031 0.00000 -0.00031 1.54166 A36 3.00223 0.00000 -0.00051 0.00000 -0.00051 3.00172 A37 1.54121 0.00000 0.00008 0.00000 0.00008 1.54130 A38 1.54218 0.00000 -0.00022 0.00000 -0.00022 1.54196 A39 2.27944 0.00000 -0.00032 0.00000 -0.00032 2.27912 A40 1.54142 0.00000 -0.00002 0.00000 -0.00002 1.54141 A41 1.65083 0.00000 -0.00001 0.00000 -0.00001 1.65081 A42 2.08947 0.00000 0.00001 0.00000 0.00001 2.08948 A43 1.88038 0.00000 0.00022 0.00000 0.00022 1.88060 A44 1.57059 0.00000 -0.00014 0.00000 -0.00014 1.57045 A45 2.07776 0.00000 -0.00022 0.00000 -0.00022 2.07754 A46 2.59440 0.00000 -0.00037 0.00000 -0.00037 2.59404 A47 2.16572 0.00000 -0.00070 0.00000 -0.00070 2.16501 A48 1.65068 0.00000 0.00056 0.00000 0.00056 1.65124 A49 2.08976 0.00000 0.00015 0.00000 0.00015 2.08991 A50 1.88057 0.00000 0.00065 0.00000 0.00065 1.88122 A51 1.57073 0.00000 0.00017 0.00000 0.00017 1.57090 A52 2.07661 0.00000 0.00018 0.00000 0.00018 2.07679 A53 2.59430 0.00000 -0.00010 0.00000 -0.00010 2.59420 A54 2.16463 0.00000 -0.00078 0.00000 -0.00078 2.16385 A55 1.65168 0.00000 0.00040 0.00000 0.00040 1.65208 A56 2.09067 0.00000 0.00017 0.00000 0.00017 2.09084 A57 1.88669 0.00000 -0.00021 0.00000 -0.00021 1.88648 A58 1.57113 0.00000 0.00027 0.00000 0.00027 1.57141 A59 2.59131 0.00000 0.00049 0.00000 0.00049 2.59180 A60 2.07674 0.00000 0.00021 0.00000 0.00021 2.07695 A61 2.15496 0.00000 0.00055 0.00000 0.00055 2.15552 A62 1.65170 0.00000 -0.00031 0.00000 -0.00031 1.65139 A63 1.88630 0.00000 -0.00077 0.00000 -0.00077 1.88553 A64 2.09043 0.00000 -0.00026 0.00000 -0.00026 2.09017 A65 1.57074 0.00000 -0.00031 0.00000 -0.00031 1.57043 A66 2.59103 0.00000 0.00004 0.00000 0.00004 2.59107 A67 2.07779 0.00000 -0.00027 0.00000 -0.00027 2.07753 A68 2.15603 0.00000 0.00092 0.00000 0.00092 2.15695 D1 -2.40466 0.00000 0.01805 0.00000 0.01805 -2.38660 D2 0.73522 0.00000 0.01864 0.00000 0.01864 0.75386 D3 2.36848 0.00000 0.01553 0.00000 0.01553 2.38401 D4 -0.77483 0.00000 0.01612 0.00000 0.01612 -0.75871 D5 0.74611 0.00001 0.01404 0.00000 0.01404 0.76015 D6 -2.39720 0.00001 0.01463 0.00000 0.01463 -2.38258 D7 -0.79886 0.00000 0.01662 0.00000 0.01662 -0.78224 D8 2.34102 0.00000 0.01721 0.00000 0.01721 2.35822 D9 -3.13603 0.00001 -0.00243 0.00000 -0.00243 -3.13847 D10 2.20654 0.00001 -0.00234 0.00000 -0.00234 2.20420 D11 -1.47037 0.00001 -0.00334 0.00000 -0.00334 -1.47370 D12 -0.00067 0.00000 0.00029 0.00000 0.00029 -0.00038 D13 -0.94128 0.00000 0.00038 0.00000 0.00038 -0.94089 D14 1.66500 0.00000 -0.00061 0.00000 -0.00061 1.66439 D15 3.12417 0.00000 0.00074 0.00000 0.00074 3.12491 D16 -2.21912 0.00000 0.00097 0.00000 0.00097 -2.21814 D17 1.45916 0.00000 0.00118 0.00000 0.00118 1.46034 D18 0.00020 0.00000 0.00003 0.00000 0.00003 0.00023 D19 0.94010 0.00000 0.00027 0.00000 0.00027 0.94036 D20 -1.66482 0.00000 0.00048 0.00000 0.00048 -1.66434 D21 3.13587 -0.00001 0.00251 0.00000 0.00251 3.13838 D22 2.19556 -0.00001 0.00244 0.00000 0.00244 2.19800 D23 -1.49007 -0.00001 0.00344 0.00000 0.00344 -1.48663 D24 0.00067 0.00000 -0.00029 0.00000 -0.00029 0.00038 D25 -0.93964 0.00000 -0.00036 0.00000 -0.00036 -0.94000 D26 1.65791 0.00000 0.00064 0.00000 0.00064 1.65855 D27 -3.12399 0.00000 -0.00082 0.00000 -0.00082 -3.12481 D28 1.50152 0.00000 -0.00124 0.00000 -0.00124 1.50029 D29 -2.18306 0.00000 -0.00111 0.00000 -0.00111 -2.18417 D30 -0.00020 0.00000 -0.00003 0.00000 -0.00003 -0.00023 D31 -1.65787 0.00000 -0.00045 0.00000 -0.00045 -1.65832 D32 0.94074 0.00000 -0.00033 0.00000 -0.00033 0.94041 D33 3.13987 0.00000 0.00063 0.00000 0.00063 3.14050 D34 -0.00166 0.00000 0.00063 0.00000 0.00063 -0.00103 D35 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 D36 -3.14157 0.00000 0.00005 0.00000 0.00005 -3.14152 D37 -3.13986 0.00000 -0.00063 0.00000 -0.00063 -3.14049 D38 0.00173 0.00000 -0.00068 0.00000 -0.00068 0.00105 D39 0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D40 -3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14153 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D43 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D44 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00006 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14151 0.00000 0.00003 0.00000 0.00003 3.14155 D47 3.14159 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 -0.00007 0.00000 0.00008 0.00000 0.00008 0.00001 D49 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D50 -3.14155 0.00000 -0.00002 0.00000 -0.00002 -3.14157 D51 -3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14157 D52 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D55 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14155 D56 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D57 0.00065 0.00000 -0.00028 0.00000 -0.00028 0.00037 D58 0.91175 0.00000 -0.00060 0.00000 -0.00060 0.91115 D59 -0.68682 0.00000 0.00006 0.00000 0.00006 -0.68676 D60 -0.00020 0.00000 -0.00003 0.00000 -0.00003 -0.00023 D61 0.68738 0.00000 -0.00033 0.00000 -0.00033 0.68705 D62 -0.91120 0.00000 0.00032 0.00000 0.00032 -0.91088 D63 -0.00065 0.00000 0.00029 0.00000 0.00029 -0.00037 D64 0.90999 0.00000 0.00003 0.00000 0.00003 0.91002 D65 -0.68546 0.00000 0.00009 0.00000 0.00009 -0.68537 D66 0.00020 0.00000 0.00003 0.00000 0.00003 0.00023 D67 -0.91039 0.00000 0.00002 0.00000 0.00002 -0.91037 D68 0.68505 0.00000 0.00020 0.00000 0.00020 0.68525 D69 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D70 -0.95221 0.00000 -0.00010 0.00000 -0.00010 -0.95232 D71 0.95125 0.00000 -0.00009 0.00000 -0.00009 0.95116 D72 -0.00097 0.00000 -0.00026 0.00000 -0.00026 -0.00123 D73 0.00000 0.00000 -0.00007 0.00000 -0.00007 -0.00007 D74 0.32988 0.00000 -0.00168 0.00000 -0.00168 0.32820 D75 -0.31150 0.00000 -0.00144 0.00000 -0.00144 -0.31294 D76 0.01838 0.00001 -0.00305 0.00000 -0.00305 0.01533 D77 0.00000 0.00000 -0.00007 0.00000 -0.00007 -0.00007 D78 -0.33002 0.00000 0.00120 0.00000 0.00120 -0.32882 D79 0.31140 0.00000 0.00133 0.00000 0.00133 0.31272 D80 -0.01862 -0.00001 0.00259 0.00000 0.00259 -0.01603 D81 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D82 -0.95113 0.00000 0.00033 0.00000 0.00033 -0.95081 D83 0.95206 0.00000 0.00039 0.00000 0.00039 0.95245 D84 0.00092 0.00000 0.00065 0.00000 0.00065 0.00158 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.048571 0.001800 NO RMS Displacement 0.009428 0.001200 NO Predicted change in Energy=-1.019247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 01:48:56 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017107 0.002937 -0.257320 2 7 0 0.005586 -0.008968 2.122218 3 6 0 1.172876 -0.007004 2.819922 4 6 0 -1.168355 -0.016536 2.808597 5 6 0 1.208025 -0.012536 4.224724 6 6 0 -1.216940 -0.022402 4.213058 7 6 0 -0.007892 -0.020370 4.934256 8 1 0 2.086374 -0.000828 2.233064 9 1 0 -2.076210 -0.017793 2.213037 10 1 0 2.162863 -0.010699 4.741050 11 1 0 -2.176678 -0.028329 4.720183 12 1 0 -0.013076 -0.024755 6.020816 13 47 0 -0.005164 0.052372 -4.615211 14 47 0 -1.461448 1.401329 -2.362025 15 47 0 -1.430546 -1.378334 -2.392154 16 47 0 1.471272 -1.346225 -2.405554 17 47 0 1.442356 1.432755 -2.375632 18 47 0 0.025587 -2.726327 -4.452308 19 47 0 3.847521 0.073663 -2.875280 20 47 0 -0.034564 2.827252 -4.389049 21 47 0 -3.845006 -0.009939 -2.815602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379595 0.000000 3 C 3.287145 1.359912 0.000000 4 C 3.287179 1.359894 2.341277 0.000000 5 C 4.637591 2.422067 1.405252 2.766336 0.000000 6 C 4.637649 2.422057 2.766276 1.405313 2.425013 7 C 5.191688 2.812094 2.421734 2.421800 1.407818 8 H 3.237884 2.083754 1.085781 3.305260 2.176774 9 H 3.238065 2.083794 3.305296 1.085768 3.851378 10 H 5.439500 3.392954 2.161209 3.851159 1.085501 11 H 5.439596 3.392945 3.851098 2.161254 3.420811 12 H 6.278269 3.898675 3.413578 3.413662 2.171907 13 Ag 4.358229 6.737717 7.528115 7.514698 8.923032 14 Ag 2.927697 4.924384 5.981274 5.369504 7.246404 15 Ag 2.925940 4.931246 5.985323 5.382476 7.253312 16 Ag 2.923995 4.943401 5.402607 5.993586 6.768206 17 Ag 2.926254 4.936955 5.398084 5.982682 6.760805 18 Ag 5.004686 7.113988 7.848333 7.841506 9.168081 19 Ag 4.640128 6.304147 6.292500 7.581134 7.575251 20 Ag 5.005059 7.102278 7.839655 7.821682 9.154535 21 Ag 4.632590 6.261719 7.545746 6.228653 8.665987 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176798 3.418037 4.162666 0.000000 10 H 3.420816 2.179358 2.509172 4.935650 0.000000 11 H 1.085499 2.179340 4.935598 2.509181 4.339627 12 H 2.171931 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911359 9.549745 7.160743 7.135764 9.604372 14 Ag 6.731902 7.574283 5.972263 4.829392 8.098342 15 Ag 6.746332 7.585795 5.971506 4.845176 8.103432 16 Ag 7.265330 7.603856 4.868801 5.973336 7.303142 17 Ag 7.252597 7.592710 4.869291 5.961566 7.297250 18 Ag 9.162077 9.768875 7.507955 7.495367 9.821427 19 Ag 8.712205 8.709873 5.403921 7.809604 7.800876 20 Ag 9.138642 9.748522 7.506584 7.473295 9.810269 21 Ag 7.503929 8.647766 7.789120 5.330658 9.653885 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584966 10.636310 0.000000 14 Ag 7.260382 8.625747 3.002881 0.000000 15 Ag 7.277676 8.638255 3.003435 2.779998 0.000000 16 Ag 8.112985 8.657556 3.003086 4.018930 2.902027 17 Ag 8.098319 8.645401 3.002746 2.904006 4.019460 18 Ag 9.811410 10.816021 2.783640 4.859846 2.860358 19 Ag 9.694970 9.698165 4.227411 5.496479 5.495426 20 Ag 9.783716 10.793502 2.784236 2.859735 4.860382 21 Ag 7.718272 9.631521 4.241092 2.806912 2.807389 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779291 0.000000 18 Ag 2.860749 4.859812 0.000000 19 Ag 2.807718 2.807419 4.993409 0.000000 20 Ag 4.860011 2.860029 5.554265 4.994431 0.000000 21 Ag 5.496965 5.498285 5.003905 7.693213 5.004484 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108185 -0.053687 -0.012839 2 7 0 -4.487554 -0.086327 -0.009488 3 6 0 -5.163466 -1.266357 -0.015218 4 6 0 -5.195617 1.074653 -0.000488 5 6 0 -6.567381 -1.327584 -0.012179 6 6 0 -6.600746 1.097152 0.003085 7 6 0 -7.299373 -0.125065 -0.002862 8 1 0 -4.559743 -2.168791 -0.022270 9 1 0 -4.617014 1.993398 0.003903 10 1 0 -7.065890 -2.291834 -0.016983 11 1 0 -7.125608 2.047297 0.010359 12 1 0 -8.385847 -0.140057 -0.000282 13 47 0 2.248775 0.049167 0.009105 14 47 0 -0.022139 1.449334 1.387429 15 47 0 -0.009658 1.447556 -1.392541 16 47 0 0.057757 -1.453687 -1.390679 17 47 0 0.045514 -1.453884 1.388585 18 47 0 2.068265 0.043938 -2.768672 19 47 0 0.580757 -3.835245 0.001418 20 47 0 2.040294 0.045844 2.785523 21 47 0 0.377906 3.855293 -0.001846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762840 0.0696400 0.0565807 Leave Link 202 at Fri Jul 18 01:49:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2735106809 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 Fri Jul 18 01:49:18 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 01:49:44 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 01:49:55 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5676807299 Leave Link 401 at Fri Jul 18 01:50:23 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30533087011 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30533087011 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-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=1.02D-04 MaxDP=5.03D-03 OVMax= 7.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.12D-05 CP: 1.00D+00 E= -1706.30553519329 Delta-E= -0.000204323181 Rises=F Damp=T DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30553519329 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=3.09D-03 DE=-2.04D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576587440 Delta-E= -0.000230681106 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576587440 IErMin= 3 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 4.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D+00 0.567D+00 0.745D+00 Coeff: -0.312D+00 0.567D+00 0.745D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.90D-04 DE=-2.31D-04 OVMax= 4.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.91D-06 CP: 1.00D+00 2.21D+00 7.79D-01 E= -1706.30576588682 Delta-E= -0.000000012420 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576588682 IErMin= 4 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-01 0.119D+00 0.501D+00 0.446D+00 Coeff: -0.671D-01 0.119D+00 0.501D+00 0.446D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=1.10D-04 DE=-1.24D-08 OVMax= 2.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 2.21D+00 8.61D-01 4.48D-01 E= -1706.30576618046 Delta-E= -0.000000293640 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576618046 IErMin= 5 ErrMin= 8.23D-06 ErrMax= 8.23D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-02 0.124D-01 0.219D+00 0.251D+00 0.525D+00 Coeff: -0.777D-02 0.124D-01 0.219D+00 0.251D+00 0.525D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=4.16D-05 DE=-2.94D-07 OVMax= 7.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.56D-07 CP: 1.00D+00 2.21D+00 8.63D-01 5.25D-01 6.23D-01 E= -1706.30576619596 Delta-E= -0.000000015502 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576619596 IErMin= 6 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.198D-01 0.213D-01 0.563D-01 0.332D+00 0.600D+00 Coeff: 0.106D-01-0.198D-01 0.213D-01 0.563D-01 0.332D+00 0.600D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=1.35D-05 DE=-1.55D-08 OVMax= 2.44D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 2.21D+00 8.71D-01 5.13D-01 7.11D-01 CP: 5.98D-01 E= -1706.30576619890 Delta-E= -0.000000002940 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576619890 IErMin= 7 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-02-0.133D-01-0.193D-02 0.199D-01 0.172D+00 0.380D+00 Coeff-Com: 0.437D+00 Coeff: 0.720D-02-0.133D-01-0.193D-02 0.199D-01 0.172D+00 0.380D+00 Coeff: 0.437D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.96D-06 DE=-2.94D-09 OVMax= 7.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.22D-08 CP: 1.00D+00 2.21D+00 8.71D-01 5.14D-01 7.13D-01 CP: 6.47D-01 5.07D-01 E= -1706.30576619686 Delta-E= 0.000000002043 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576619890 IErMin= 8 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-02-0.613D-02-0.262D-02 0.744D-02 0.725D-01 0.172D+00 Coeff-Com: 0.254D+00 0.500D+00 Coeff: 0.332D-02-0.613D-02-0.262D-02 0.744D-02 0.725D-01 0.172D+00 Coeff: 0.254D+00 0.500D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=1.70D-06 DE= 2.04D-09 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 2.21D+00 8.70D-01 5.19D-01 7.11D-01 CP: 6.43D-01 5.21D-01 5.35D-01 E= -1706.30576619885 Delta-E= -0.000000001992 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576619890 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.125D-02-0.110D-02 0.849D-03 0.131D-01 0.334D-01 Coeff-Com: 0.679D-01 0.282D+00 0.604D+00 Coeff: 0.679D-03-0.125D-02-0.110D-02 0.849D-03 0.131D-01 0.334D-01 Coeff: 0.679D-01 0.282D+00 0.604D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=7.03D-07 DE=-1.99D-09 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 2.21D+00 8.70D-01 5.18D-01 7.14D-01 CP: 6.40D-01 5.17D-01 6.64D-01 7.72D-01 E= -1706.30576619803 Delta-E= 0.000000000815 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576619890 IErMin=10 ErrMin= 8.09D-08 ErrMax= 8.09D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.238D-03-0.254D-03-0.751D-03-0.399D-02-0.775D-02 Coeff-Com: 0.494D-03 0.975D-01 0.393D+00 0.522D+00 Coeff: -0.126D-03 0.238D-03-0.254D-03-0.751D-03-0.399D-02-0.775D-02 Coeff: 0.494D-03 0.975D-01 0.393D+00 0.522D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=2.03D-07 DE= 8.15D-10 OVMax= 3.25D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 10 cycles Convg = 0.4305D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794969786D+02 PE=-1.014414125668D+04 EE= 4.434082482822D+03 Leave Link 502 at Fri Jul 18 01:57:07 2008, MaxMem= 1009254400 cpu: 1569.6 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 01:57:40 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 01:57:51 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:00:26 2008, MaxMem= 1009254400 cpu: 577.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187625D+00-5.08087513D-02 1.90786663D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019333 0.000042889 0.000003646 2 7 -0.000013485 -0.000015196 -0.000024405 3 6 0.000008910 0.000001987 0.000019641 4 6 -0.000010675 -0.000001783 0.000018105 5 6 0.000000357 0.000000623 -0.000009631 6 6 -0.000003396 0.000000554 -0.000010461 7 6 -0.000002013 -0.000000230 0.000010562 8 1 -0.000002572 -0.000001383 0.000000651 9 1 0.000001156 -0.000001597 -0.000000974 10 1 -0.000002532 -0.000000319 0.000001190 11 1 -0.000001047 -0.000000608 -0.000000676 12 1 -0.000002348 -0.000000680 -0.000002155 13 47 0.000020672 0.000003288 0.000015886 14 47 0.000001151 -0.000015092 -0.000006856 15 47 -0.000024557 0.000003913 -0.000012555 16 47 0.000020662 0.000002788 -0.000004697 17 47 -0.000007523 -0.000024957 0.000004554 18 47 0.000003161 0.000000471 -0.000004249 19 47 -0.000015752 0.000004521 -0.000005516 20 47 0.000003854 -0.000000389 -0.000003976 21 47 0.000006647 0.000001201 0.000011915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042889 RMS 0.000011239 Leave Link 716 at Fri Jul 18 02:00:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013498 RMS 0.000003331 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 56 Eigenvalues --- 0.00019 0.00034 0.00065 0.00197 0.00369 Eigenvalues --- 0.00764 0.00887 0.01210 0.01608 0.01853 Eigenvalues --- 0.02000 0.02000 0.02003 0.02018 0.02065 Eigenvalues --- 0.02074 0.02140 0.02161 0.02589 0.02738 Eigenvalues --- 0.03124 0.03181 0.03206 0.03545 0.04342 Eigenvalues --- 0.05441 0.05794 0.06268 0.06438 0.06912 Eigenvalues --- 0.07009 0.07726 0.08580 0.08731 0.09323 Eigenvalues --- 0.10427 0.12594 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16305 0.22000 0.22066 0.23554 Eigenvalues --- 0.25009 0.35039 0.35070 0.35201 0.35226 Eigenvalues --- 0.36288 0.40793 0.42038 0.44570 0.45723 Eigenvalues --- 0.53633 0.572631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16548923D-06. Quartic linear search produced a step of -0.95240. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.00737953 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 0.00000 -0.00013 -0.00013 4.49665 R2 5.53255 -0.00001 0.00003 -0.00114 -0.00111 5.53143 R3 5.52923 0.00001 -0.00005 0.00271 0.00267 5.53189 R4 5.52555 0.00001 -0.00004 0.00173 0.00169 5.52724 R5 5.52982 -0.00001 0.00006 -0.00389 -0.00383 5.52599 R6 2.56986 0.00001 0.00000 -0.00005 -0.00005 2.56981 R7 2.56983 0.00001 0.00000 -0.00007 -0.00007 2.56976 R8 2.65554 -0.00001 0.00000 0.00000 0.00000 2.65554 R9 2.05183 0.00000 0.00000 0.00001 0.00001 2.05184 R10 2.65566 -0.00001 0.00000 0.00006 0.00006 2.65571 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 -0.00001 -0.00001 2.66038 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 -0.00002 -0.00002 2.66036 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R17 5.67462 0.00000 0.00005 -0.00267 -0.00262 5.67200 R18 5.67567 0.00000 0.00000 -0.00111 -0.00111 5.67456 R19 5.67501 0.00000 0.00003 -0.00200 -0.00196 5.67305 R20 5.67437 -0.00001 0.00008 -0.00392 -0.00383 5.67054 R21 5.26032 0.00000 -0.00001 0.00121 0.00120 5.26152 R22 7.98865 -0.00001 0.00015 -0.01253 -0.01239 7.97626 R23 5.26144 0.00000 0.00001 -0.00072 -0.00071 5.26073 R24 8.01450 0.00001 -0.00009 0.00437 0.00428 8.01879 R25 5.25343 0.00000 0.00000 0.00012 0.00012 5.25356 R26 5.48778 0.00000 0.00004 -0.00313 -0.00308 5.48469 R27 5.40412 0.00000 -0.00001 -0.00012 -0.00013 5.40399 R28 5.30430 -0.00001 0.00001 0.00007 0.00008 5.30438 R29 5.48404 0.00001 -0.00005 0.00343 0.00337 5.48741 R30 5.40529 0.00000 0.00001 -0.00099 -0.00098 5.40431 R31 5.30520 -0.00001 0.00001 -0.00100 -0.00098 5.30421 R32 5.25210 -0.00001 0.00001 -0.00041 -0.00041 5.25169 R33 5.40603 0.00000 0.00000 -0.00028 -0.00028 5.40575 R34 5.30582 0.00000 0.00001 -0.00029 -0.00028 5.30554 R35 5.30525 -0.00001 0.00000 0.00021 0.00022 5.30547 R36 5.40467 0.00000 -0.00001 0.00077 0.00076 5.40543 A1 2.37290 0.00000 0.00002 -0.00016 -0.00017 2.37273 A2 2.38161 0.00000 0.00008 -0.00816 -0.00808 2.37353 A3 2.39613 0.00000 -0.00002 0.00002 -0.00004 2.39609 A4 2.38719 0.00001 -0.00008 0.00815 0.00808 2.39527 A5 1.51415 0.00000 0.00000 0.00010 0.00010 1.51425 A6 1.51424 0.00000 0.00000 0.00001 0.00001 1.51424 A7 2.10467 0.00000 0.00000 -0.00010 -0.00010 2.10458 A8 2.10473 0.00001 0.00000 0.00002 0.00002 2.10475 A9 2.07378 -0.00001 0.00000 0.00007 0.00007 2.07385 A10 2.13454 0.00000 0.00000 -0.00001 -0.00001 2.13452 A11 2.03182 0.00000 0.00000 -0.00001 -0.00001 2.03181 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13447 0.00000 0.00000 -0.00005 -0.00005 2.13442 A14 2.03193 0.00000 0.00000 0.00004 0.00004 2.03197 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 -0.00003 -0.00003 2.07399 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00003 0.00003 2.11768 A19 2.07405 0.00000 0.00000 -0.00001 -0.00001 2.07403 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A21 2.11764 0.00000 0.00000 0.00002 0.00002 2.11766 A22 2.07552 0.00000 0.00000 0.00003 0.00003 2.07556 A23 2.10380 0.00000 0.00000 -0.00003 -0.00003 2.10377 A24 2.10386 0.00000 0.00000 0.00000 0.00000 2.10385 A25 1.46615 0.00000 -0.00002 0.00093 0.00091 1.46706 A26 1.99311 0.00000 0.00000 0.00018 0.00018 1.99328 A27 1.70206 0.00000 -0.00003 0.00202 0.00200 1.70405 A28 1.46632 0.00000 -0.00001 0.00061 0.00060 1.46692 A29 1.70144 0.00000 -0.00003 0.00267 0.00264 1.70408 A30 1.99283 0.00000 -0.00001 0.00077 0.00075 1.99359 A31 1.99279 0.00000 -0.00002 0.00118 0.00116 1.99395 A32 1.69720 0.00000 0.00000 0.00007 0.00007 1.69727 A33 1.99316 0.00000 -0.00001 0.00049 0.00047 1.99363 A34 1.69787 0.00000 0.00001 -0.00069 -0.00068 1.69719 A35 1.54166 0.00000 -0.00001 0.00080 0.00078 1.54245 A36 3.00172 0.00000 -0.00002 0.00102 0.00099 3.00271 A37 1.54130 0.00000 0.00000 -0.00016 -0.00015 1.54114 A38 1.54196 0.00000 -0.00001 0.00046 0.00045 1.54241 A39 2.27912 0.00000 -0.00001 0.00160 0.00159 2.28071 A40 1.54141 0.00000 0.00000 -0.00005 -0.00005 1.54136 A41 1.65081 0.00000 0.00000 -0.00017 -0.00017 1.65064 A42 2.08948 0.00000 0.00000 0.00014 0.00014 2.08962 A43 1.88060 0.00000 0.00001 -0.00057 -0.00056 1.88004 A44 1.57045 0.00000 -0.00001 0.00037 0.00036 1.57081 A45 2.07754 0.00000 -0.00001 0.00027 0.00026 2.07780 A46 2.59404 0.00000 -0.00001 0.00075 0.00074 2.59477 A47 2.16501 0.00000 -0.00003 0.00123 0.00120 2.16621 A48 1.65124 0.00000 0.00002 -0.00121 -0.00119 1.65005 A49 2.08991 0.00000 0.00001 -0.00061 -0.00060 2.08931 A50 1.88122 0.00000 0.00003 -0.00129 -0.00126 1.87996 A51 1.57090 0.00000 0.00001 -0.00046 -0.00046 1.57044 A52 2.07679 0.00000 0.00001 0.00000 0.00001 2.07680 A53 2.59420 0.00000 0.00000 0.00025 0.00024 2.59444 A54 2.16385 0.00000 -0.00003 0.00212 0.00209 2.16594 A55 1.65208 0.00000 0.00002 -0.00086 -0.00084 1.65124 A56 2.09084 0.00000 0.00001 -0.00052 -0.00051 2.09033 A57 1.88648 0.00000 -0.00001 0.00136 0.00135 1.88783 A58 1.57141 0.00000 0.00001 -0.00078 -0.00077 1.57063 A59 2.59180 0.00000 0.00002 -0.00185 -0.00183 2.58997 A60 2.07695 0.00000 0.00001 -0.00011 -0.00010 2.07685 A61 2.15552 0.00000 0.00002 -0.00225 -0.00223 2.15328 A62 1.65139 0.00000 -0.00001 0.00060 0.00058 1.65197 A63 1.88553 0.00000 -0.00003 0.00267 0.00264 1.88817 A64 2.09017 0.00000 -0.00001 0.00073 0.00072 2.09089 A65 1.57043 0.00000 -0.00001 0.00088 0.00087 1.57130 A66 2.59107 0.00000 0.00000 -0.00048 -0.00049 2.59058 A67 2.07753 0.00000 -0.00001 0.00033 0.00032 2.07785 A68 2.15695 0.00000 0.00004 -0.00379 -0.00375 2.15320 D1 -2.38660 0.00000 0.00073 0.00004 0.00077 -2.38583 D2 0.75386 0.00000 0.00076 -0.00052 0.00024 0.75410 D3 2.38401 0.00000 0.00063 0.00837 0.00900 2.39301 D4 -0.75871 0.00000 0.00065 0.00782 0.00847 -0.75024 D5 0.76015 0.00001 0.00057 0.01718 0.01775 0.77790 D6 -2.38258 0.00000 0.00059 0.01663 0.01722 -2.36535 D7 -0.78224 0.00000 0.00067 0.00835 0.00902 -0.77322 D8 2.35822 0.00000 0.00070 0.00779 0.00849 2.36671 D9 -3.13847 0.00001 -0.00010 0.01129 0.01119 -3.12727 D10 2.20420 0.00001 -0.00009 0.01127 0.01118 2.21538 D11 -1.47370 0.00001 -0.00014 0.01295 0.01282 -1.46088 D12 -0.00038 0.00000 0.00001 -0.00036 -0.00034 -0.00072 D13 -0.94089 0.00000 0.00002 -0.00037 -0.00036 -0.94125 D14 1.66439 0.00000 -0.00002 0.00130 0.00128 1.66567 D15 3.12491 0.00000 0.00003 0.00039 0.00042 3.12533 D16 -2.21814 0.00000 0.00004 0.00034 0.00038 -2.21777 D17 1.46034 0.00000 0.00005 -0.00073 -0.00069 1.45965 D18 0.00023 0.00000 0.00000 0.00026 0.00026 0.00049 D19 0.94036 0.00000 0.00001 0.00021 0.00022 0.94058 D20 -1.66434 0.00000 0.00002 -0.00087 -0.00085 -1.66519 D21 3.13838 -0.00001 0.00010 -0.01158 -0.01148 3.12690 D22 2.19800 0.00000 0.00010 -0.01177 -0.01167 2.18633 D23 -1.48663 -0.00001 0.00014 -0.01476 -0.01463 -1.50126 D24 0.00038 0.00000 -0.00001 0.00036 0.00034 0.00072 D25 -0.94000 0.00000 -0.00001 0.00017 0.00015 -0.93985 D26 1.65855 0.00000 0.00003 -0.00282 -0.00280 1.65575 D27 -3.12481 0.00000 -0.00003 -0.00010 -0.00013 -3.12494 D28 1.50029 0.00000 -0.00005 0.00215 0.00210 1.50239 D29 -2.18417 0.00000 -0.00005 0.00030 0.00025 -2.18392 D30 -0.00023 0.00000 0.00000 -0.00026 -0.00026 -0.00049 D31 -1.65832 0.00000 -0.00002 0.00199 0.00197 -1.65634 D32 0.94041 0.00000 -0.00001 0.00013 0.00012 0.94053 D33 3.14050 0.00000 0.00003 -0.00059 -0.00057 3.13993 D34 -0.00103 0.00000 0.00003 -0.00067 -0.00064 -0.00167 D35 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D36 -3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14155 D37 -3.14049 0.00000 -0.00003 0.00059 0.00056 -3.13993 D38 0.00105 0.00000 -0.00003 0.00065 0.00062 0.00167 D39 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00004 D40 3.14153 0.00000 0.00000 0.00011 0.00010 -3.14155 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14158 D44 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 0.00002 0.00003 3.14157 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D48 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D49 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 D50 -3.14157 0.00000 0.00000 0.00002 0.00001 -3.14155 D51 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D52 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D55 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D56 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D57 0.00037 0.00000 -0.00001 0.00035 0.00034 0.00070 D58 0.91115 0.00000 -0.00002 0.00094 0.00092 0.91207 D59 -0.68676 0.00000 0.00000 -0.00088 -0.00088 -0.68764 D60 -0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00048 D61 0.68705 0.00000 -0.00001 0.00073 0.00072 0.68777 D62 -0.91088 0.00000 0.00001 -0.00110 -0.00108 -0.91196 D63 -0.00037 0.00000 0.00001 -0.00035 -0.00034 -0.00070 D64 0.91002 0.00000 0.00000 0.00011 0.00011 0.91013 D65 -0.68537 0.00000 0.00000 -0.00004 -0.00003 -0.68540 D66 0.00023 0.00000 0.00000 0.00025 0.00025 0.00048 D67 -0.91037 0.00000 0.00000 0.00032 0.00032 -0.91005 D68 0.68525 0.00000 0.00001 -0.00010 -0.00009 0.68516 D69 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D70 -0.95232 0.00000 0.00000 0.00054 0.00054 -0.95178 D71 0.95116 0.00000 0.00000 0.00059 0.00059 0.95174 D72 -0.00123 0.00000 -0.00001 0.00130 0.00129 0.00006 D73 -0.00007 0.00000 0.00000 0.00018 0.00018 0.00011 D74 0.32820 0.00000 -0.00007 0.00670 0.00663 0.33483 D75 -0.31294 0.00000 -0.00006 0.00336 0.00331 -0.30963 D76 0.01533 0.00001 -0.00012 0.00989 0.00976 0.02509 D77 -0.00007 0.00000 0.00000 0.00018 0.00018 0.00011 D78 -0.32882 0.00000 0.00005 -0.00533 -0.00527 -0.33409 D79 0.31272 0.00000 0.00005 -0.00291 -0.00286 0.30986 D80 -0.01603 0.00000 0.00011 -0.00842 -0.00831 -0.02434 D81 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D82 -0.95081 0.00000 0.00001 -0.00092 -0.00091 -0.95171 D83 0.95245 0.00000 0.00002 -0.00132 -0.00131 0.95114 D84 0.00158 0.00000 0.00003 -0.00207 -0.00205 -0.00047 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.036357 0.001800 NO RMS Displacement 0.007384 0.001200 NO Predicted change in Energy=-8.499647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:00:49 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.026505 0.011939 -0.257123 2 7 0 0.008590 -0.006364 2.122266 3 6 0 1.173984 0.001467 2.823038 4 6 0 -1.167096 -0.022898 2.805419 5 6 0 1.205461 -0.006891 4.227912 6 6 0 -1.219366 -0.032124 4.209759 7 6 0 -0.012268 -0.023967 4.934157 8 1 0 2.088961 0.014620 2.238593 9 1 0 -2.073336 -0.028700 2.207433 10 1 0 2.158903 -0.000138 4.746775 11 1 0 -2.180391 -0.045288 4.714308 12 1 0 -0.020292 -0.030730 6.020694 13 47 0 -0.007704 0.048926 -4.613255 14 47 0 -1.454453 1.407221 -2.361384 15 47 0 -1.431917 -1.372656 -2.384395 16 47 0 1.471711 -1.347906 -2.405887 17 47 0 1.447746 1.430967 -2.382574 18 47 0 0.015660 -2.730082 -4.443665 19 47 0 3.847327 0.066357 -2.894519 20 47 0 -0.030385 2.824245 -4.396519 21 47 0 -3.843952 0.001267 -2.800242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379527 0.000000 3 C 3.286976 1.359884 0.000000 4 C 3.287105 1.359856 2.341273 0.000000 5 C 4.637438 2.422033 1.405251 2.766364 0.000000 6 C 4.637583 2.422017 2.766270 1.405343 2.425027 7 C 5.191549 2.812023 2.421706 2.421808 1.407813 8 H 3.237644 2.083727 1.085787 3.305240 2.176792 9 H 3.238058 2.083788 3.305294 1.085768 3.851406 10 H 5.439326 3.392924 2.161212 3.851189 1.085503 11 H 5.439558 3.392910 3.851093 2.161279 3.420826 12 H 6.278136 3.898611 3.413552 3.413680 2.171890 13 Ag 4.356423 6.735768 7.529747 7.509066 8.924187 14 Ag 2.927108 4.923600 5.980222 5.368767 7.245252 15 Ag 2.927350 4.924613 5.983000 5.368999 7.248702 16 Ag 2.924890 4.944150 5.408428 5.989712 6.773219 17 Ag 2.924228 4.942740 5.405258 5.988856 6.769392 18 Ag 5.004590 7.108455 7.849079 7.827961 9.166659 19 Ag 4.643006 6.317382 6.312007 7.592213 7.596962 20 Ag 5.004688 7.106928 7.844780 7.827275 9.160974 21 Ag 4.631198 6.250858 7.536640 6.212050 8.653992 6 7 8 9 10 6 C 0.000000 7 C 1.407801 0.000000 8 H 3.851326 3.417999 0.000000 9 H 2.176830 3.418047 4.162640 0.000000 10 H 3.420835 2.179372 2.509201 4.935679 0.000000 11 H 1.085501 2.179345 4.935597 2.509215 4.339650 12 H 2.171926 1.086588 4.330738 4.330814 2.524420 13 Ag 8.906193 9.547691 7.165543 7.127037 9.607641 14 Ag 6.731040 7.573183 5.971174 4.828972 8.097094 15 Ag 6.732390 7.575986 5.974374 4.827269 8.101320 16 Ag 7.262228 7.604685 4.879413 5.965767 7.310902 17 Ag 7.260371 7.601515 4.875693 5.966307 7.306260 18 Ag 9.148006 9.760500 7.515620 7.476528 9.823964 19 Ag 8.726503 8.728848 5.426174 7.816214 7.825892 20 Ag 9.145520 9.755724 7.510681 7.478310 9.816820 21 Ag 7.485298 8.631533 7.783926 5.311571 9.643222 11 12 13 14 15 11 H 0.000000 12 H 2.524456 0.000000 13 Ag 9.577729 10.634255 0.000000 14 Ag 7.259627 8.624601 3.001495 0.000000 15 Ag 7.260421 8.627802 3.002848 2.780063 0.000000 16 Ag 8.107517 8.658423 3.002047 4.019346 2.903812 17 Ag 8.106075 8.654860 3.000718 2.902374 4.019050 18 Ag 9.792815 10.806969 2.784276 4.859466 2.859838 19 Ag 9.707734 9.718483 4.220856 5.494636 5.495580 20 Ag 9.791012 10.801356 2.783861 2.859668 4.860752 21 Ag 7.696627 9.614068 4.243358 2.806957 2.806868 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779074 0.000000 18 Ag 2.860600 4.859352 0.000000 19 Ag 2.807570 2.807532 4.990150 0.000000 20 Ag 4.860632 2.860431 5.554718 4.989850 0.000000 21 Ag 5.498369 5.497323 5.005768 7.692132 5.006056 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107363 -0.084134 -0.002497 2 7 0 -4.486340 -0.135297 -0.002882 3 6 0 -5.152906 -1.320610 0.000215 4 6 0 -5.203441 1.020114 -0.004262 5 6 0 -6.556297 -1.392875 0.002077 6 6 0 -6.608736 1.031581 -0.002557 7 6 0 -7.297704 -0.196107 0.000686 8 1 0 -4.542063 -2.218275 0.001182 9 1 0 -4.632076 1.943384 -0.006780 10 1 0 -7.047198 -2.361031 0.004551 11 1 0 -7.141056 1.977596 -0.003737 12 1 0 -8.384036 -0.219640 0.002104 13 47 0 2.246096 0.076482 0.002260 14 47 0 -0.036284 1.445742 1.389649 15 47 0 -0.034063 1.447040 -1.390414 16 47 0 0.071897 -1.454838 -1.390652 17 47 0 0.069327 -1.454709 1.388421 18 47 0 2.055831 0.071343 -2.775503 19 47 0 0.640175 -3.826931 -0.000440 20 47 0 2.050198 0.069730 2.779212 21 47 0 0.322172 3.858625 0.000940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763073 0.0696341 0.0565925 Leave Link 202 at Fri Jul 18 02:01:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.5163394780 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 Fri Jul 18 02:01:10 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 02:01:36 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:01:47 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.2252209598 Leave Link 401 at Fri Jul 18 02:02:15 2008, MaxMem= 1009254400 cpu: 68.5 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30541342255 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30541342255 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-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=1.38D-04 MaxDP=2.80D-03 OVMax= 4.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.90D-05 CP: 1.00D+00 E= -1706.30557930548 Delta-E= -0.000165882927 Rises=F Damp=T DIIS: error= 5.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30557930548 IErMin= 2 ErrMin= 5.98D-04 ErrMax= 5.98D-04 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=1.71D-03 DE=-1.66D-04 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 2.17D+00 E= -1706.30576134421 Delta-E= -0.000182038738 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576134421 IErMin= 3 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 4.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.619D+00 0.116D+01 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D+00 0.115D+01 0.465D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.89D-04 DE=-1.82D-04 OVMax= 7.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.43D-06 CP: 1.00D+00 2.19D+00 5.17D-01 E= -1706.30576327876 Delta-E= -0.000001934550 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576327876 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D+00 0.346D+00 0.269D+00 0.572D+00 Coeff: -0.187D+00 0.346D+00 0.269D+00 0.572D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.44D-04 DE=-1.93D-06 OVMax= 3.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 2.19D+00 6.11D-01 5.87D-01 E= -1706.30576350360 Delta-E= -0.000000224842 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576350360 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.174D-01 0.103D+00 0.374D+00 0.516D+00 Coeff: -0.104D-01 0.174D-01 0.103D+00 0.374D+00 0.516D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=6.65D-05 DE=-2.25D-07 OVMax= 1.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 2.19D+00 5.89D-01 7.15D-01 6.48D-01 E= -1706.30576355766 Delta-E= -0.000000054060 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576355766 IErMin= 6 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.205D-01 0.318D-01 0.148D+00 0.285D+00 0.545D+00 Coeff: 0.106D-01-0.205D-01 0.318D-01 0.148D+00 0.285D+00 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=1.48D-05 DE=-5.41D-08 OVMax= 3.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 2.19D+00 6.04D-01 7.03D-01 6.94D-01 CP: 6.56D-01 E= -1706.30576356250 Delta-E= -0.000000004833 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576356250 IErMin= 7 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.147D-01 0.424D-02 0.383D-01 0.964D-01 0.341D+00 Coeff-Com: 0.527D+00 Coeff: 0.776D-02-0.147D-01 0.424D-02 0.383D-01 0.964D-01 0.341D+00 Coeff: 0.527D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=5.79D-06 DE=-4.83D-09 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 2.19D+00 6.06D-01 7.06D-01 6.83D-01 CP: 7.26D-01 6.72D-01 E= -1706.30576356355 Delta-E= -0.000000001050 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576356355 IErMin= 8 ErrMin= 6.00D-07 ErrMax= 6.00D-07 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02-0.615D-02-0.186D-02 0.399D-02 0.193D-01 0.134D+00 Coeff-Com: 0.329D+00 0.518D+00 Coeff: 0.327D-02-0.615D-02-0.186D-02 0.399D-02 0.193D-01 0.134D+00 Coeff: 0.329D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=3.12D-06 DE=-1.05D-09 OVMax= 8.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 2.19D+00 6.04D-01 7.10D-01 6.88D-01 CP: 7.37D-01 7.37D-01 5.75D-01 E= -1706.30576356197 Delta-E= 0.000000001578 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576356355 IErMin= 9 ErrMin= 2.85D-07 ErrMax= 2.85D-07 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 7.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.214D-02-0.155D-02-0.191D-02 0.218D-02 0.447D-01 Coeff-Com: 0.146D+00 0.307D+00 0.505D+00 Coeff: 0.114D-02-0.214D-02-0.155D-02-0.191D-02 0.218D-02 0.447D-01 Coeff: 0.146D+00 0.307D+00 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.16D-06 DE= 1.58D-09 OVMax= 3.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 2.19D+00 6.04D-01 7.09D-01 6.91D-01 CP: 7.39D-01 7.34D-01 6.63D-01 7.82D-01 E= -1706.30576356325 Delta-E= -0.000000001277 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30576356355 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 7.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-04 0.195D-03-0.451D-03-0.218D-02-0.323D-02-0.610D-02 Coeff-Com: 0.836D-02 0.563D-01 0.282D+00 0.666D+00 Coeff: -0.978D-04 0.195D-03-0.451D-03-0.218D-02-0.323D-02-0.610D-02 Coeff: 0.836D-02 0.563D-01 0.282D+00 0.666D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=2.86D-07 DE=-1.28D-09 OVMax= 1.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 2.19D+00 6.04D-01 7.09D-01 6.92D-01 CP: 7.41D-01 7.51D-01 6.68D-01 8.50D-01 9.41D-01 E= -1706.30576356349 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.30576356355 IErMin=11 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 8.57D-14 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.290D-03-0.996D-04-0.900D-03-0.193D-02-0.648D-02 Coeff-Com: -0.800D-02-0.311D-04 0.101D+00 0.332D+00 0.585D+00 Coeff: -0.152D-03 0.290D-03-0.996D-04-0.900D-03-0.193D-02-0.648D-02 Coeff: -0.800D-02-0.311D-04 0.101D+00 0.332D+00 0.585D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.66D-07 DE=-2.41D-10 OVMax= 4.72D-07 SCF Done: E(RB+HF-LYP) = -1706.30576356 A.U. after 11 cycles Convg = 0.3918D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864797120771D+02 PE=-1.014462591069D+04 EE= 4.434324095567D+03 Leave Link 502 at Fri Jul 18 02:09:35 2008, MaxMem= 1009254400 cpu: 1709.8 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:10:09 2008, MaxMem= 1009254400 cpu: 92.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:10:20 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:12:56 2008, MaxMem= 1009254400 cpu: 580.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02179838D+00-7.98585617D-02 1.03384564D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028241 -0.000013053 0.000010412 2 7 -0.000018885 0.000009252 -0.000059004 3 6 0.000024275 -0.000004291 0.000049877 4 6 -0.000028636 -0.000003678 0.000044186 5 6 0.000005715 -0.000001825 -0.000025509 6 6 -0.000009393 -0.000001413 -0.000027219 7 6 -0.000003476 0.000000690 0.000026849 8 1 -0.000005351 0.000002706 0.000000914 9 1 0.000003401 0.000003193 -0.000001627 10 1 -0.000005262 0.000000164 0.000002048 11 1 -0.000000132 -0.000000280 -0.000000679 12 1 -0.000003502 -0.000000884 -0.000005444 13 47 0.000032297 -0.000046446 -0.000051420 14 47 -0.000052628 0.000022740 0.000018969 15 47 0.000013696 -0.000010223 -0.000004427 16 47 -0.000023707 -0.000002166 0.000012036 17 47 0.000041830 0.000020647 0.000028316 18 47 0.000009020 0.000012981 -0.000005882 19 47 0.000000257 -0.000003211 -0.000013648 20 47 0.000007253 0.000015935 -0.000016529 21 47 -0.000015011 -0.000000841 0.000017784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059004 RMS 0.000021219 Leave Link 716 at Fri Jul 18 02:13:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035390 RMS 0.000006728 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 56 Trust test=-3.13D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93953. Iteration 1 RMS(Cart)= 0.00672876 RMS(Int)= 0.00002108 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49665 0.00000 0.00012 0.00000 0.00012 4.49678 R2 5.53143 0.00001 0.00107 0.00000 0.00107 5.53250 R3 5.53189 0.00000 -0.00255 0.00000 -0.00255 5.52934 R4 5.52724 0.00000 -0.00163 0.00000 -0.00163 5.52561 R5 5.52599 0.00001 0.00365 0.00000 0.00365 5.52964 R6 2.56981 0.00004 0.00005 0.00000 0.00005 2.56986 R7 2.56976 0.00003 0.00007 0.00000 0.00007 2.56982 R8 2.65554 -0.00001 0.00000 0.00000 0.00000 2.65554 R9 2.05184 0.00000 -0.00001 0.00000 -0.00001 2.05183 R10 2.65571 -0.00001 -0.00005 0.00000 -0.00005 2.65566 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05181 R12 2.66038 0.00001 0.00001 0.00000 0.00001 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66036 0.00001 0.00002 0.00000 0.00002 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05335 -0.00001 -0.00001 0.00000 -0.00001 2.05334 R17 5.67200 0.00003 0.00251 0.00000 0.00251 5.67452 R18 5.67456 0.00001 0.00105 0.00000 0.00105 5.67561 R19 5.67305 0.00000 0.00188 0.00000 0.00188 5.67492 R20 5.67054 0.00002 0.00368 0.00000 0.00368 5.67422 R21 5.26152 -0.00001 -0.00114 0.00000 -0.00114 5.26038 R22 7.97626 -0.00001 0.01178 0.00000 0.01178 7.98805 R23 5.26073 0.00001 0.00068 0.00000 0.00068 5.26141 R24 8.01879 0.00002 -0.00411 0.00000 -0.00411 8.01467 R25 5.25356 0.00001 -0.00011 0.00000 -0.00011 5.25344 R26 5.48469 0.00002 0.00294 0.00000 0.00294 5.48763 R27 5.40399 0.00002 0.00011 0.00000 0.00011 5.40410 R28 5.30438 0.00000 -0.00007 0.00000 -0.00007 5.30431 R29 5.48741 -0.00001 -0.00322 0.00000 -0.00322 5.48419 R30 5.40431 0.00001 0.00093 0.00000 0.00093 5.40524 R31 5.30421 0.00000 0.00094 0.00000 0.00094 5.30515 R32 5.25169 0.00001 0.00040 0.00000 0.00040 5.25208 R33 5.40575 0.00000 0.00026 0.00000 0.00026 5.40601 R34 5.30554 0.00000 0.00027 0.00000 0.00027 5.30581 R35 5.30547 0.00000 -0.00020 0.00000 -0.00020 5.30526 R36 5.40543 0.00001 -0.00072 0.00000 -0.00072 5.40471 A1 2.37273 0.00000 0.00018 0.00000 0.00018 2.37292 A2 2.37353 0.00000 0.00767 0.00000 0.00767 2.38120 A3 2.39609 0.00000 0.00001 0.00000 0.00001 2.39611 A4 2.39527 0.00000 -0.00766 0.00000 -0.00766 2.38761 A5 1.51425 0.00000 -0.00009 0.00000 -0.00009 1.51415 A6 1.51424 0.00000 0.00000 0.00000 0.00000 1.51424 A7 2.10458 0.00001 0.00009 0.00000 0.00009 2.10467 A8 2.10475 0.00001 -0.00002 0.00000 -0.00002 2.10473 A9 2.07385 -0.00002 -0.00007 0.00000 -0.00007 2.07378 A10 2.13452 0.00001 0.00001 0.00000 0.00001 2.13454 A11 2.03181 -0.00001 0.00001 0.00000 0.00001 2.03182 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13442 0.00001 0.00005 0.00000 0.00005 2.13446 A14 2.03197 -0.00001 -0.00004 0.00000 -0.00004 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07399 0.00001 0.00003 0.00000 0.00003 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11768 0.00000 -0.00003 0.00000 -0.00003 2.11766 A19 2.07403 0.00001 0.00001 0.00000 0.00001 2.07405 A20 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11766 0.00000 -0.00002 0.00000 -0.00002 2.11764 A22 2.07556 0.00000 -0.00003 0.00000 -0.00003 2.07553 A23 2.10377 0.00000 0.00003 0.00000 0.00003 2.10380 A24 2.10385 0.00000 0.00000 0.00000 0.00000 2.10386 A25 1.46706 0.00000 -0.00087 0.00000 -0.00087 1.46619 A26 1.99328 0.00000 -0.00017 0.00000 -0.00017 1.99311 A27 1.70405 0.00000 -0.00190 0.00000 -0.00190 1.70215 A28 1.46692 0.00000 -0.00058 0.00000 -0.00058 1.46634 A29 1.70408 0.00000 -0.00251 0.00000 -0.00251 1.70157 A30 1.99359 0.00000 -0.00072 0.00000 -0.00072 1.99287 A31 1.99395 0.00000 -0.00111 0.00000 -0.00111 1.99284 A32 1.69727 0.00000 -0.00007 0.00000 -0.00007 1.69721 A33 1.99363 0.00000 -0.00046 0.00000 -0.00046 1.99318 A34 1.69719 0.00000 0.00065 0.00000 0.00065 1.69784 A35 1.54245 0.00000 -0.00075 0.00000 -0.00075 1.54170 A36 3.00271 0.00000 -0.00095 0.00000 -0.00095 3.00176 A37 1.54114 0.00000 0.00015 0.00000 0.00015 1.54129 A38 1.54241 0.00000 -0.00043 0.00000 -0.00043 1.54198 A39 2.28071 0.00000 -0.00151 0.00000 -0.00151 2.27920 A40 1.54136 0.00000 0.00004 0.00000 0.00004 1.54140 A41 1.65064 0.00000 0.00016 0.00000 0.00016 1.65080 A42 2.08962 0.00000 -0.00013 0.00000 -0.00013 2.08949 A43 1.88004 0.00000 0.00054 0.00000 0.00054 1.88057 A44 1.57081 0.00000 -0.00034 0.00000 -0.00034 1.57047 A45 2.07780 -0.00001 -0.00025 0.00000 -0.00025 2.07755 A46 2.59477 0.00000 -0.00071 0.00000 -0.00071 2.59407 A47 2.16621 0.00000 -0.00115 0.00000 -0.00115 2.16506 A48 1.65005 0.00000 0.00114 0.00000 0.00114 1.65119 A49 2.08931 0.00000 0.00057 0.00000 0.00057 2.08988 A50 1.87996 0.00000 0.00121 0.00000 0.00121 1.88117 A51 1.57044 0.00000 0.00044 0.00000 0.00044 1.57088 A52 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A53 2.59444 0.00000 -0.00023 0.00000 -0.00023 2.59421 A54 2.16594 0.00000 -0.00200 0.00000 -0.00200 2.16394 A55 1.65124 0.00000 0.00080 0.00000 0.00080 1.65204 A56 2.09033 0.00000 0.00049 0.00000 0.00049 2.09081 A57 1.88783 0.00000 -0.00127 0.00000 -0.00127 1.88656 A58 1.57063 0.00000 0.00074 0.00000 0.00074 1.57137 A59 2.58997 0.00000 0.00174 0.00000 0.00174 2.59171 A60 2.07685 0.00000 0.00010 0.00000 0.00010 2.07695 A61 2.15328 -0.00001 0.00212 0.00000 0.00212 2.15540 A62 1.65197 0.00000 -0.00056 0.00000 -0.00056 1.65141 A63 1.88817 0.00000 -0.00251 0.00000 -0.00251 1.88566 A64 2.09089 0.00000 -0.00068 0.00000 -0.00068 2.09021 A65 1.57130 0.00000 -0.00083 0.00000 -0.00083 1.57047 A66 2.59058 0.00000 0.00046 0.00000 0.00046 2.59105 A67 2.07785 0.00000 -0.00031 0.00000 -0.00031 2.07753 A68 2.15320 0.00000 0.00356 0.00000 0.00356 2.15676 D1 -2.38583 -0.00001 0.00000 0.00000 0.00000 -2.38583 D2 0.75410 0.00000 0.00052 0.00000 0.00052 0.75462 D3 2.39301 0.00000 -0.00783 0.00000 -0.00783 2.38518 D4 -0.75024 0.00000 -0.00731 0.00000 -0.00731 -0.75755 D5 0.77790 0.00000 -0.01611 0.00000 -0.01611 0.76178 D6 -2.36535 0.00001 -0.01559 0.00000 -0.01559 -2.38095 D7 -0.77322 0.00000 -0.00781 0.00000 -0.00781 -0.78103 D8 2.36671 0.00000 -0.00729 0.00000 -0.00729 2.35942 D9 -3.12727 0.00001 -0.01061 0.00000 -0.01061 -3.13789 D10 2.21538 0.00001 -0.01060 0.00000 -0.01060 2.20478 D11 -1.46088 0.00000 -0.01218 0.00000 -0.01218 -1.47306 D12 -0.00072 0.00000 0.00034 0.00000 0.00034 -0.00038 D13 -0.94125 0.00000 0.00035 0.00000 0.00035 -0.94090 D14 1.66567 0.00000 -0.00123 0.00000 -0.00123 1.66444 D15 3.12533 0.00000 -0.00036 0.00000 -0.00036 3.12497 D16 -2.21777 -0.00001 -0.00032 0.00000 -0.00032 -2.21808 D17 1.45965 -0.00001 0.00069 0.00000 0.00069 1.46034 D18 0.00049 0.00000 -0.00024 0.00000 -0.00024 0.00025 D19 0.94058 0.00000 -0.00019 0.00000 -0.00019 0.94039 D20 -1.66519 0.00000 0.00082 0.00000 0.00082 -1.66437 D21 3.12690 -0.00001 0.01089 0.00000 0.01089 3.13778 D22 2.18633 0.00000 0.01106 0.00000 0.01106 2.19739 D23 -1.50126 -0.00001 0.01388 0.00000 0.01388 -1.48738 D24 0.00072 0.00000 -0.00034 0.00000 -0.00034 0.00038 D25 -0.93985 0.00000 -0.00016 0.00000 -0.00016 -0.94001 D26 1.65575 0.00000 0.00266 0.00000 0.00266 1.65841 D27 -3.12494 0.00000 0.00009 0.00000 0.00009 -3.12485 D28 1.50239 0.00001 -0.00202 0.00000 -0.00203 1.50037 D29 -2.18392 0.00000 -0.00028 0.00000 -0.00028 -2.18420 D30 -0.00049 0.00000 0.00024 0.00000 0.00024 -0.00025 D31 -1.65634 0.00001 -0.00187 0.00000 -0.00187 -1.65822 D32 0.94053 0.00000 -0.00013 0.00000 -0.00013 0.94040 D33 3.13993 0.00000 0.00056 0.00000 0.00056 3.14049 D34 -0.00167 0.00000 0.00063 0.00000 0.00063 -0.00105 D35 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00001 D36 3.14155 0.00000 0.00011 0.00000 0.00011 -3.14152 D37 -3.13993 0.00000 -0.00056 0.00000 -0.00056 -3.14048 D38 0.00167 0.00000 -0.00061 0.00000 -0.00061 0.00106 D39 0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00001 D40 -3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14154 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 -3.14158 0.00000 -0.00008 0.00000 -0.00008 3.14152 D44 0.00002 0.00000 -0.00007 0.00000 -0.00007 -0.00005 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14155 D47 3.14158 0.00000 0.00007 0.00000 0.00007 -3.14154 D48 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 D49 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 D50 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D51 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14157 D52 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D55 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14155 D56 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 D57 0.00070 0.00000 -0.00033 0.00000 -0.00033 0.00038 D58 0.91207 0.00000 -0.00089 0.00000 -0.00089 0.91118 D59 -0.68764 0.00000 0.00083 0.00000 0.00083 -0.68681 D60 -0.00048 0.00000 0.00024 0.00000 0.00024 -0.00024 D61 0.68777 0.00000 -0.00069 0.00000 -0.00069 0.68708 D62 -0.91196 0.00000 0.00103 0.00000 0.00103 -0.91093 D63 -0.00070 0.00000 0.00033 0.00000 0.00033 -0.00038 D64 0.91013 0.00000 -0.00010 0.00000 -0.00010 0.91002 D65 -0.68540 0.00000 0.00003 0.00000 0.00003 -0.68536 D66 0.00048 0.00000 -0.00024 0.00000 -0.00024 0.00024 D67 -0.91005 0.00000 -0.00030 0.00000 -0.00030 -0.91035 D68 0.68516 0.00000 0.00010 0.00000 0.00010 0.68525 D69 -0.00010 0.00000 0.00016 0.00000 0.00016 0.00006 D70 -0.95178 0.00000 -0.00051 0.00000 -0.00051 -0.95229 D71 0.95174 0.00000 -0.00055 0.00000 -0.00055 0.95119 D72 0.00006 0.00000 -0.00122 0.00000 -0.00122 -0.00116 D73 0.00011 0.00000 -0.00017 0.00000 -0.00017 -0.00006 D74 0.33483 0.00000 -0.00630 0.00000 -0.00630 0.32854 D75 -0.30963 0.00000 -0.00316 0.00000 -0.00317 -0.31280 D76 0.02509 0.00001 -0.00930 0.00000 -0.00930 0.01580 D77 0.00011 0.00000 -0.00017 0.00000 -0.00017 -0.00006 D78 -0.33409 -0.00001 0.00500 0.00000 0.00500 -0.32909 D79 0.30986 0.00000 0.00274 0.00000 0.00274 0.31260 D80 -0.02434 -0.00001 0.00791 0.00000 0.00791 -0.01643 D81 -0.00010 0.00000 0.00016 0.00000 0.00016 0.00006 D82 -0.95171 0.00000 0.00087 0.00000 0.00087 -0.95085 D83 0.95114 0.00000 0.00124 0.00000 0.00124 0.95238 D84 -0.00047 0.00000 0.00195 0.00000 0.00195 0.00148 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.034552 0.001800 NO RMS Displacement 0.006728 0.001200 NO Predicted change in Energy=-3.509003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:13:18 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017560 0.003432 -0.257308 2 7 0 0.005731 -0.008809 2.122223 3 6 0 1.172927 -0.005937 2.820077 4 6 0 -1.168293 -0.017469 2.808443 5 6 0 1.207899 -0.011620 4.224883 6 6 0 -1.217056 -0.023558 4.212898 7 6 0 -0.008104 -0.020585 4.934253 8 1 0 2.086496 0.001091 2.233337 9 1 0 -2.076068 -0.019427 2.212764 10 1 0 2.162668 -0.009034 4.741334 11 1 0 -2.176855 -0.030375 4.719898 12 1 0 -0.013425 -0.025116 6.020812 13 47 0 -0.005291 0.052170 -4.615123 14 47 0 -1.460817 1.401956 -2.362019 15 47 0 -1.430910 -1.377727 -2.391742 16 47 0 1.470998 -1.346594 -2.405536 17 47 0 1.442920 1.432391 -2.375998 18 47 0 0.024519 -2.726549 -4.451812 19 47 0 3.847521 0.072504 -2.876235 20 47 0 -0.033771 2.827084 -4.389478 21 47 0 -3.844961 -0.008565 -2.814879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379591 0.000000 3 C 3.287135 1.359910 0.000000 4 C 3.287173 1.359891 2.341277 0.000000 5 C 4.637582 2.422065 1.405253 2.766338 0.000000 6 C 4.637644 2.422055 2.766276 1.405315 2.425014 7 C 5.191680 2.812089 2.421733 2.421800 1.407817 8 H 3.237872 2.083753 1.085781 3.305259 2.176775 9 H 3.238063 2.083794 3.305296 1.085768 3.851380 10 H 5.439491 3.392952 2.161209 3.851161 1.085501 11 H 5.439593 3.392943 3.851098 2.161255 3.420811 12 H 6.278261 3.898671 3.413577 3.413663 2.171906 13 Ag 4.358148 6.737631 7.528199 7.514436 8.923094 14 Ag 2.927674 4.924373 5.981045 5.369731 7.246208 15 Ag 2.926000 4.930898 5.985385 5.381560 7.253226 16 Ag 2.924028 4.943408 5.403077 5.993163 6.768592 17 Ag 2.926162 4.937262 5.398229 5.983222 6.761068 18 Ag 5.004669 7.113677 7.848627 7.840486 9.168221 19 Ag 4.640275 6.304803 6.293455 7.581691 7.576316 20 Ag 5.005045 7.102542 7.839631 7.822320 9.154628 21 Ag 4.632535 6.261214 7.545326 6.227871 8.665429 6 7 8 9 10 6 C 0.000000 7 C 1.407809 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176800 3.418037 4.162665 0.000000 10 H 3.420817 2.179359 2.509173 4.935652 0.000000 11 H 1.085499 2.179340 4.935598 2.509183 4.339629 12 H 2.171931 1.086582 4.330741 4.330792 2.524422 13 Ag 8.911121 9.549654 7.160977 7.135354 9.604535 14 Ag 6.732091 7.574272 5.971864 4.829855 8.098035 15 Ag 6.745426 7.585276 5.971988 4.843829 8.103573 16 Ag 7.264966 7.603851 4.869727 5.972582 7.303782 17 Ag 7.253193 7.593180 4.869167 5.962196 7.297408 18 Ag 9.161052 9.768394 7.508861 7.493834 9.821940 19 Ag 8.712920 8.710811 5.405001 7.809946 7.802098 20 Ag 9.139322 9.748941 7.506228 7.474169 9.810180 21 Ag 7.503050 8.647003 7.788887 5.329755 9.653391 11 12 13 14 15 11 H 0.000000 12 H 2.524448 0.000000 13 Ag 9.584629 10.636220 0.000000 14 Ag 7.260704 8.625737 3.002825 0.000000 15 Ag 7.276483 8.637702 3.003402 2.780003 0.000000 16 Ag 8.112402 8.657550 3.003039 4.018950 2.902108 17 Ag 8.099024 8.645906 3.002666 2.903930 4.019441 18 Ag 9.809978 10.815500 2.783674 4.859837 2.860329 19 Ag 9.695613 9.699169 4.227092 5.496391 5.495429 20 Ag 9.784611 10.793962 2.784219 2.859727 4.860390 21 Ag 7.717248 9.630700 4.241183 2.806919 2.807364 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779284 0.000000 18 Ag 2.860738 4.859799 0.000000 19 Ag 2.807714 2.807425 4.993245 0.000000 20 Ag 4.860035 2.860050 5.554289 4.994201 0.000000 21 Ag 5.497027 5.498241 5.003985 7.693154 5.004542 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108160 -0.055154 -0.012264 2 7 0 -4.487512 -0.088683 -0.009096 3 6 0 -5.162976 -1.268973 -0.013581 4 6 0 -5.196011 1.072040 -0.001437 5 6 0 -6.566868 -1.330728 -0.010594 6 6 0 -6.601150 1.094011 0.001991 7 6 0 -7.299313 -0.128475 -0.002665 8 1 0 -4.558909 -2.171185 -0.019591 9 1 0 -4.617755 1.991008 0.001986 10 1 0 -7.065012 -2.295171 -0.014375 11 1 0 -7.126371 2.043966 0.008169 12 1 0 -8.385782 -0.143876 -0.000160 13 47 0 2.248657 0.050488 0.008705 14 47 0 -0.022779 1.449090 1.387634 15 47 0 -0.010886 1.447610 -1.392343 16 47 0 0.058381 -1.453671 -1.390738 17 47 0 0.046703 -1.454008 1.388521 18 47 0 2.067560 0.045406 -2.769067 19 47 0 0.583638 -3.834864 0.001126 20 47 0 2.040878 0.046845 2.785157 21 47 0 0.375247 3.855467 -0.001509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762850 0.0696398 0.0565812 Leave Link 202 at Fri Jul 18 02:13:29 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2848035629 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 Fri Jul 18 02:13:40 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 02:14:06 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:14:17 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5515860193 Leave Link 401 at Fri Jul 18 02:14:45 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30546787086 DIIS: error= 9.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30546787086 IErMin= 1 ErrMin= 9.08D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.56D-03 OVMax= 3.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -1706.30576212884 Delta-E= -0.000294257986 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30576212884 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.643D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.642D-01 0.106D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=4.21D-04 DE=-2.94D-04 OVMax= 1.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.09D+00 E= -1706.30576410340 Delta-E= -0.000001974559 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576410340 IErMin= 3 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.415D-01 0.588D+00 0.453D+00 Coeff-En: 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.414D-01 0.588D+00 0.454D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.69D-04 DE=-1.97D-06 OVMax= 7.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 1.00D+00 1.09D+00 5.15D-01 E= -1706.30576588972 Delta-E= -0.000001786314 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576588972 IErMin= 4 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.179D+00 0.261D+00 0.574D+00 Coeff: -0.141D-01 0.179D+00 0.261D+00 0.574D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=1.27D-04 DE=-1.79D-06 OVMax= 3.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.10D+00 6.02D-01 5.99D-01 E= -1706.30576607346 Delta-E= -0.000000183744 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576607346 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.101D-01 0.987D-01 0.380D+00 0.513D+00 Coeff: -0.172D-02 0.101D-01 0.987D-01 0.380D+00 0.513D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=6.31D-05 DE=-1.84D-07 OVMax= 1.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.00D+00 1.10D+00 5.83D-01 7.20D-01 6.55D-01 E= -1706.30576612169 Delta-E= -0.000000048231 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576612169 IErMin= 6 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.102D-01 0.311D-01 0.154D+00 0.285D+00 0.539D+00 Coeff: 0.273D-03-0.102D-01 0.311D-01 0.154D+00 0.285D+00 0.539D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=1.30D-05 DE=-4.82D-08 OVMax= 2.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.10D+00 5.95D-01 7.15D-01 6.94D-01 CP: 6.68D-01 E= -1706.30576612517 Delta-E= -0.000000003482 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576612517 IErMin= 7 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.749D-02 0.407D-02 0.396D-01 0.967D-01 0.335D+00 Coeff-Com: 0.532D+00 Coeff: 0.390D-03-0.749D-02 0.407D-02 0.396D-01 0.967D-01 0.335D+00 Coeff: 0.532D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=5.30D-06 DE=-3.48D-09 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.10D+00 5.98D-01 7.15D-01 6.86D-01 CP: 7.30D-01 6.87D-01 E= -1706.30576612436 Delta-E= 0.000000000809 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576612517 IErMin= 8 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.300D-02-0.184D-02 0.365D-02 0.180D-01 0.124D+00 Coeff-Com: 0.323D+00 0.536D+00 Coeff: 0.187D-03-0.300D-02-0.184D-02 0.365D-02 0.180D-01 0.124D+00 Coeff: 0.323D+00 0.536D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.21D-08 MaxDP=3.22D-06 DE= 8.09D-10 OVMax= 9.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.10D+00 5.96D-01 7.20D-01 6.91D-01 CP: 7.41D-01 7.55D-01 5.79D-01 E= -1706.30576612561 Delta-E= -0.000000001246 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576612561 IErMin= 9 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-04-0.103D-02-0.156D-02-0.229D-02 0.143D-02 0.406D-01 Coeff-Com: 0.143D+00 0.326D+00 0.493D+00 Coeff: 0.730D-04-0.103D-02-0.156D-02-0.229D-02 0.143D-02 0.406D-01 Coeff: 0.143D+00 0.326D+00 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.15D-06 DE=-1.25D-09 OVMax= 3.40D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.10D+00 5.96D-01 7.19D-01 6.94D-01 CP: 7.43D-01 7.52D-01 6.71D-01 7.71D-01 E= -1706.30576612562 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576612562 IErMin=10 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-06 0.107D-03-0.441D-03-0.231D-02-0.340D-02-0.639D-02 Coeff-Com: 0.683D-02 0.621D-01 0.264D+00 0.679D+00 Coeff: -0.914D-06 0.107D-03-0.441D-03-0.231D-02-0.340D-02-0.639D-02 Coeff: 0.683D-02 0.621D-01 0.264D+00 0.679D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.58D-07 DE=-5.46D-12 OVMax= 1.07D-06 SCF Done: E(RB+HF-LYP) = -1706.30576613 A.U. after 10 cycles Convg = 0.9116D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795089430D+02 PE=-1.014416380569D+04 EE= 4.434093727062D+03 Leave Link 502 at Fri Jul 18 02:21:35 2008, MaxMem= 1009254400 cpu: 1590.9 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:22:08 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:22:19 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:24:54 2008, MaxMem= 1009254400 cpu: 575.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.02188250D+00-5.22058961D-02 1.86246572D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019765 0.000040512 0.000004091 2 7 -0.000013771 -0.000013885 -0.000026788 3 6 0.000009959 0.000001421 0.000021658 4 6 -0.000011809 -0.000001613 0.000019905 5 6 0.000000645 0.000000516 -0.000010706 6 6 -0.000003753 0.000000471 -0.000011537 7 6 -0.000002082 -0.000000170 0.000011670 8 1 -0.000002741 -0.000001207 0.000000668 9 1 0.000001287 -0.000001398 -0.000000976 10 1 -0.000002688 -0.000000290 0.000001243 11 1 -0.000000980 -0.000000587 -0.000000664 12 1 -0.000002401 -0.000000685 -0.000002378 13 47 0.000021275 0.000001052 0.000013008 14 47 -0.000001302 -0.000013699 -0.000005600 15 47 -0.000023258 0.000003356 -0.000012333 16 47 0.000018984 0.000002727 -0.000004194 17 47 -0.000005469 -0.000023277 0.000005511 18 47 0.000003593 0.000001092 -0.000004511 19 47 -0.000015200 0.000004176 -0.000005728 20 47 0.000004070 0.000000449 -0.000004677 21 47 0.000005876 0.000001037 0.000012337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040512 RMS 0.000011109 Leave Link 716 at Fri Jul 18 02:25:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014983 RMS 0.000003356 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 56 Eigenvalues --- 0.00018 0.00024 0.00056 0.00197 0.00371 Eigenvalues --- 0.00777 0.00877 0.01200 0.01627 0.01851 Eigenvalues --- 0.01994 0.02000 0.02002 0.02005 0.02050 Eigenvalues --- 0.02065 0.02140 0.02161 0.02545 0.02736 Eigenvalues --- 0.03083 0.03168 0.03204 0.03561 0.04280 Eigenvalues --- 0.05252 0.05797 0.06280 0.06437 0.06939 Eigenvalues --- 0.07042 0.07717 0.08562 0.08709 0.09325 Eigenvalues --- 0.10431 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16326 0.22000 0.22092 0.24123 Eigenvalues --- 0.25036 0.35039 0.35074 0.35201 0.35227 Eigenvalues --- 0.36294 0.40794 0.42118 0.44570 0.45936 Eigenvalues --- 0.53633 0.590361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.88258205D-07. Quartic linear search produced a step of -0.92205. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.01009939 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00005620 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 4.49678 0.00000 0.00001 -0.00002 -0.00001 4.49677 R2 5.53250 -0.00001 0.00006 -0.00072 -0.00065 5.53185 R3 5.52934 0.00001 -0.00015 0.00123 0.00108 5.53042 R4 5.52561 0.00001 -0.00010 0.00102 0.00092 5.52654 R5 5.52964 -0.00001 0.00022 -0.00146 -0.00125 5.52840 R6 2.56986 0.00001 0.00000 0.00001 0.00001 2.56987 R7 2.56982 0.00001 0.00000 0.00000 0.00000 2.56983 R8 2.65554 -0.00001 0.00000 -0.00001 -0.00001 2.65553 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 -0.00001 0.00000 0.00001 0.00000 2.65566 R11 2.05181 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67452 0.00000 0.00015 -0.00101 -0.00086 5.67366 R18 5.67561 0.00000 0.00006 -0.00009 -0.00003 5.67558 R19 5.67492 0.00000 0.00011 -0.00076 -0.00065 5.67427 R20 5.67422 -0.00001 0.00022 -0.00171 -0.00149 5.67272 R21 5.26038 0.00000 -0.00007 0.00011 0.00004 5.26042 R22 7.98805 -0.00001 0.00070 -0.00279 -0.00209 7.98596 R23 5.26141 0.00000 0.00004 -0.00032 -0.00028 5.26113 R24 8.01467 0.00001 -0.00024 0.00286 0.00262 8.01729 R25 5.25344 0.00000 -0.00001 -0.00011 -0.00011 5.25333 R26 5.48763 0.00000 0.00017 -0.00092 -0.00074 5.48689 R27 5.40410 0.00000 0.00001 0.00029 0.00030 5.40440 R28 5.30431 -0.00001 0.00000 -0.00020 -0.00021 5.30410 R29 5.48419 0.00001 -0.00019 0.00125 0.00106 5.48525 R30 5.40524 0.00000 0.00006 -0.00016 -0.00011 5.40513 R31 5.30515 -0.00001 0.00006 -0.00023 -0.00017 5.30498 R32 5.25208 -0.00001 0.00002 -0.00028 -0.00026 5.25182 R33 5.40601 0.00000 0.00002 0.00010 0.00012 5.40613 R34 5.30581 0.00000 0.00002 -0.00022 -0.00020 5.30561 R35 5.30526 -0.00001 -0.00001 0.00002 0.00000 5.30527 R36 5.40471 0.00000 -0.00004 0.00022 0.00017 5.40488 A1 2.37292 0.00000 0.00001 -0.00034 -0.00033 2.37258 A2 2.38120 0.00000 0.00046 -0.00197 -0.00151 2.37969 A3 2.39611 0.00000 0.00000 0.00033 0.00033 2.39643 A4 2.38761 0.00001 -0.00045 0.00198 0.00152 2.38913 A5 1.51415 0.00000 -0.00001 0.00000 -0.00001 1.51415 A6 1.51424 0.00000 0.00000 -0.00002 -0.00002 1.51422 A7 2.10467 0.00000 0.00001 -0.00003 -0.00002 2.10465 A8 2.10473 0.00001 0.00000 0.00003 0.00003 2.10477 A9 2.07378 -0.00001 0.00000 -0.00001 -0.00001 2.07377 A10 2.13454 0.00000 0.00000 0.00001 0.00001 2.13455 A11 2.03182 0.00000 0.00000 -0.00002 -0.00002 2.03180 A12 2.11683 0.00000 0.00000 0.00001 0.00001 2.11684 A13 2.13446 0.00000 0.00000 0.00000 0.00000 2.13446 A14 2.03193 0.00000 0.00000 -0.00001 -0.00001 2.03192 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07553 0.00000 0.00000 0.00000 -0.00001 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10386 0.00000 0.00000 0.00001 0.00001 2.10386 A25 1.46619 0.00000 -0.00005 0.00033 0.00028 1.46646 A26 1.99311 0.00000 -0.00001 0.00005 0.00004 1.99315 A27 1.70215 0.00000 -0.00011 0.00050 0.00039 1.70254 A28 1.46634 0.00000 -0.00003 0.00023 0.00020 1.46654 A29 1.70157 0.00000 -0.00015 0.00066 0.00051 1.70208 A30 1.99287 0.00000 -0.00004 0.00030 0.00026 1.99313 A31 1.99284 0.00000 -0.00007 0.00046 0.00039 1.99323 A32 1.69721 0.00000 0.00000 -0.00016 -0.00017 1.69704 A33 1.99318 0.00000 -0.00003 0.00026 0.00023 1.99341 A34 1.69784 0.00000 0.00004 -0.00040 -0.00036 1.69748 A35 1.54170 0.00000 -0.00004 0.00031 0.00026 1.54196 A36 3.00176 0.00000 -0.00006 0.00047 0.00041 3.00217 A37 1.54129 0.00000 0.00001 -0.00008 -0.00007 1.54122 A38 1.54198 0.00000 -0.00003 0.00019 0.00016 1.54214 A39 2.27920 0.00000 -0.00009 0.00006 -0.00003 2.27918 A40 1.54140 0.00000 0.00000 -0.00002 -0.00001 1.54139 A41 1.65080 0.00000 0.00001 0.00003 0.00004 1.65084 A42 2.08949 0.00000 -0.00001 -0.00003 -0.00003 2.08946 A43 1.88057 0.00000 0.00003 -0.00029 -0.00026 1.88031 A44 1.57047 0.00000 -0.00002 0.00013 0.00011 1.57058 A45 2.07755 0.00000 -0.00002 0.00014 0.00013 2.07768 A46 2.59407 0.00000 -0.00004 0.00045 0.00041 2.59447 A47 2.16506 0.00000 -0.00007 0.00082 0.00075 2.16581 A48 1.65119 0.00000 0.00007 -0.00053 -0.00046 1.65074 A49 2.08988 0.00000 0.00003 -0.00014 -0.00011 2.08977 A50 1.88117 0.00000 0.00007 -0.00079 -0.00071 1.88046 A51 1.57088 0.00000 0.00003 -0.00017 -0.00014 1.57074 A52 2.07680 0.00000 0.00000 -0.00014 -0.00014 2.07665 A53 2.59421 0.00000 -0.00001 0.00015 0.00014 2.59435 A54 2.16394 0.00000 -0.00012 0.00096 0.00085 2.16479 A55 1.65204 0.00000 0.00005 -0.00035 -0.00031 1.65174 A56 2.09081 0.00000 0.00003 -0.00016 -0.00013 2.09069 A57 1.88656 0.00000 -0.00008 0.00006 -0.00002 1.88654 A58 1.57137 0.00000 0.00004 -0.00025 -0.00020 1.57117 A59 2.59171 0.00000 0.00010 -0.00038 -0.00027 2.59144 A60 2.07695 0.00000 0.00001 -0.00016 -0.00016 2.07679 A61 2.15540 0.00000 0.00013 -0.00031 -0.00018 2.15522 A62 1.65141 0.00000 -0.00003 0.00031 0.00028 1.65168 A63 1.88566 0.00000 -0.00015 0.00064 0.00049 1.88614 A64 2.09021 0.00000 -0.00004 0.00023 0.00019 2.09040 A65 1.57047 0.00000 -0.00005 0.00028 0.00023 1.57070 A66 2.59105 0.00000 0.00003 0.00003 0.00006 2.59110 A67 2.07753 0.00000 -0.00002 0.00018 0.00016 2.07770 A68 2.15676 0.00000 0.00021 -0.00073 -0.00052 2.15624 D1 -2.38583 0.00000 0.00000 -0.01903 -0.01903 -2.40486 D2 0.75462 0.00000 0.00003 -0.01950 -0.01947 0.73515 D3 2.38518 0.00000 -0.00046 -0.01665 -0.01712 2.36806 D4 -0.75755 0.00000 -0.00043 -0.01712 -0.01756 -0.77511 D5 0.76178 0.00000 -0.00096 -0.01483 -0.01578 0.74600 D6 -2.38095 0.00000 -0.00093 -0.01530 -0.01622 -2.39717 D7 -0.78103 0.00000 -0.00046 -0.01722 -0.01769 -0.79872 D8 2.35942 0.00000 -0.00043 -0.01770 -0.01813 2.34130 D9 -3.13789 0.00001 -0.00063 0.00257 0.00194 -3.13595 D10 2.20478 0.00001 -0.00063 0.00253 0.00190 2.20668 D11 -1.47306 0.00001 -0.00072 0.00360 0.00288 -1.47018 D12 -0.00038 0.00000 0.00002 -0.00028 -0.00026 -0.00065 D13 -0.94090 0.00000 0.00002 -0.00033 -0.00031 -0.94121 D14 1.66444 0.00000 -0.00007 0.00075 0.00068 1.66512 D15 3.12497 0.00000 -0.00002 -0.00039 -0.00041 3.12456 D16 -2.21808 0.00000 -0.00002 -0.00063 -0.00065 -2.21873 D17 1.46034 0.00000 0.00004 -0.00100 -0.00096 1.45939 D18 0.00025 0.00000 -0.00001 -0.00003 -0.00004 0.00021 D19 0.94039 0.00000 -0.00001 -0.00027 -0.00028 0.94010 D20 -1.66437 0.00000 0.00005 -0.00064 -0.00059 -1.66497 D21 3.13778 -0.00001 0.00065 -0.00264 -0.00200 3.13579 D22 2.19739 0.00000 0.00066 -0.00257 -0.00192 2.19547 D23 -1.48738 -0.00001 0.00082 -0.00333 -0.00251 -1.48989 D24 0.00038 0.00000 -0.00002 0.00028 0.00026 0.00065 D25 -0.94001 0.00000 -0.00001 0.00035 0.00034 -0.93967 D26 1.65841 0.00000 0.00016 -0.00041 -0.00025 1.65816 D27 -3.12485 0.00000 0.00001 0.00046 0.00047 -3.12439 D28 1.50037 0.00000 -0.00012 0.00071 0.00059 1.50096 D29 -2.18420 0.00000 -0.00002 0.00070 0.00068 -2.18351 D30 -0.00025 0.00000 0.00001 0.00003 0.00004 -0.00021 D31 -1.65822 0.00000 -0.00011 0.00028 0.00017 -1.65804 D32 0.94040 0.00000 -0.00001 0.00027 0.00026 0.94067 D33 3.14049 0.00000 0.00003 -0.00052 -0.00049 3.14000 D34 -0.00105 0.00000 0.00004 -0.00052 -0.00048 -0.00153 D35 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D36 -3.14152 0.00000 0.00001 -0.00006 -0.00005 -3.14157 D37 -3.14048 0.00000 -0.00003 0.00052 0.00049 -3.13999 D38 0.00106 0.00000 -0.00004 0.00057 0.00053 0.00159 D39 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D40 3.14154 0.00000 -0.00001 0.00011 0.00010 -3.14155 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D43 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D44 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D47 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D48 0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00007 D49 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D50 -3.14157 0.00000 0.00000 0.00002 0.00001 -3.14155 D51 3.14157 0.00000 0.00000 0.00007 0.00006 -3.14155 D52 0.00000 0.00000 0.00000 0.00005 0.00004 0.00005 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D55 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D56 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D57 0.00038 0.00000 -0.00002 0.00028 0.00026 0.00063 D58 0.91118 0.00000 -0.00005 0.00059 0.00054 0.91172 D59 -0.68681 0.00000 0.00005 0.00001 0.00006 -0.68675 D60 -0.00024 0.00000 0.00001 0.00003 0.00004 -0.00020 D61 0.68708 0.00000 -0.00004 0.00025 0.00020 0.68728 D62 -0.91093 0.00000 0.00006 -0.00030 -0.00024 -0.91117 D63 -0.00038 0.00000 0.00002 -0.00028 -0.00026 -0.00064 D64 0.91002 0.00000 -0.00001 -0.00004 -0.00004 0.90998 D65 -0.68536 0.00000 0.00000 -0.00001 -0.00001 -0.68537 D66 0.00024 0.00000 -0.00001 -0.00003 -0.00004 0.00020 D67 -0.91035 0.00000 -0.00002 -0.00001 -0.00003 -0.91038 D68 0.68525 0.00000 0.00001 -0.00025 -0.00024 0.68501 D69 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D70 -0.95229 0.00000 -0.00003 0.00011 0.00008 -0.95221 D71 0.95119 0.00000 -0.00003 0.00011 0.00008 0.95127 D72 -0.00116 0.00000 -0.00007 0.00028 0.00021 -0.00095 D73 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D74 0.32854 0.00000 -0.00037 0.00123 0.00086 0.32939 D75 -0.31280 0.00000 -0.00019 0.00172 0.00154 -0.31126 D76 0.01580 0.00001 -0.00055 0.00289 0.00234 0.01814 D77 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D78 -0.32909 0.00000 0.00030 -0.00079 -0.00049 -0.32958 D79 0.31260 0.00000 0.00016 -0.00165 -0.00148 0.31112 D80 -0.01643 0.00000 0.00047 -0.00250 -0.00203 -0.01846 D81 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00001 D82 -0.95085 0.00000 0.00005 -0.00035 -0.00029 -0.95114 D83 0.95238 0.00000 0.00007 -0.00038 -0.00031 0.95207 D84 0.00148 0.00000 0.00012 -0.00067 -0.00055 0.00093 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.052341 0.001800 NO RMS Displacement 0.010099 0.001200 NO Predicted change in Energy=-8.997952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:25:16 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019691 0.004623 -0.257371 2 7 0 0.006382 -0.008749 2.122141 3 6 0 1.173152 -0.020802 2.820617 4 6 0 -1.168017 -0.002628 2.807751 5 6 0 1.207316 -0.027098 4.225433 6 6 0 -1.217586 -0.008265 4.212181 7 6 0 -0.009073 -0.020697 4.934171 8 1 0 2.087037 -0.025318 2.234346 9 1 0 -2.075428 0.006931 2.211594 10 1 0 2.161772 -0.036732 4.742381 11 1 0 -2.177660 -0.002956 4.718679 12 1 0 -0.015017 -0.025276 6.020726 13 47 0 -0.005727 0.051956 -4.614674 14 47 0 -1.466792 1.394651 -2.361522 15 47 0 -1.423564 -1.384802 -2.390758 16 47 0 1.478709 -1.339327 -2.406293 17 47 0 1.436360 1.439342 -2.377086 18 47 0 0.037444 -2.726609 -4.451381 19 47 0 3.847411 0.091740 -2.879533 20 47 0 -0.048002 2.826637 -4.390167 21 47 0 -3.844718 -0.027359 -2.810443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379587 0.000000 3 C 3.287116 1.359915 0.000000 4 C 3.287199 1.359894 2.341275 0.000000 5 C 4.637563 2.422069 1.405245 2.766338 0.000000 6 C 4.637663 2.422058 2.766268 1.405316 2.425012 7 C 5.191683 2.812098 2.421728 2.421805 1.407819 8 H 3.237818 2.083744 1.085780 3.305251 2.176773 9 H 3.238104 2.083790 3.305292 1.085767 3.851379 10 H 5.439461 3.392955 2.161203 3.851162 1.085501 11 H 5.439621 3.392946 3.851091 2.161255 3.420810 12 H 6.278264 3.898679 3.413570 3.413668 2.171906 13 Ag 4.357634 6.737099 7.528519 7.513074 8.923296 14 Ag 2.927329 4.923718 5.985598 5.363118 7.249841 15 Ag 2.926573 4.929962 5.980123 5.385184 7.248371 16 Ag 2.924517 4.944178 5.399302 5.998181 6.765751 17 Ag 2.925503 4.938102 5.405314 5.978679 6.767287 18 Ag 5.004964 7.113292 7.841759 7.846541 9.162045 19 Ag 4.640557 6.307166 6.297304 7.583444 7.580552 20 Ag 5.004832 7.102994 7.848218 7.814678 9.162324 21 Ag 4.631723 6.257931 7.542407 6.223299 8.661790 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851319 3.418005 0.000000 9 H 2.176803 3.418042 4.162652 0.000000 10 H 3.420816 2.179360 2.509174 4.935651 0.000000 11 H 1.085500 2.179339 4.935590 2.509187 4.339628 12 H 2.171934 1.086581 4.330739 4.330799 2.524422 13 Ag 8.909859 9.549122 7.162032 7.133275 9.605227 14 Ag 6.726355 7.573327 5.980636 4.817634 8.104367 15 Ag 6.748044 7.583941 5.963565 4.852164 8.096518 16 Ag 7.269521 7.604912 4.861297 5.980734 7.298415 17 Ag 7.249651 7.594437 4.881999 5.953188 7.306971 18 Ag 9.166341 9.767943 7.496449 7.505445 9.811904 19 Ag 8.715309 8.714303 5.409656 7.810684 7.807141 20 Ag 9.132633 9.749467 7.521715 7.459521 9.822698 21 Ag 7.497962 8.642411 7.786887 5.324699 9.650034 11 12 13 14 15 11 H 0.000000 12 H 2.524451 0.000000 13 Ag 9.582889 10.635684 0.000000 14 Ag 7.251750 8.624727 3.002371 0.000000 15 Ag 7.281638 8.636283 3.003387 2.779943 0.000000 16 Ag 8.119122 8.658671 3.002693 4.019032 2.902671 17 Ag 8.092666 8.647245 3.001875 2.903538 4.019347 18 Ag 9.819112 10.815035 2.783695 4.859529 2.860272 19 Ag 9.697591 9.702919 4.225987 5.496059 5.495658 20 Ag 9.773081 10.794498 2.784069 2.859886 4.860661 21 Ag 7.711508 9.625807 4.242569 2.806809 2.807272 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779146 0.000000 18 Ag 2.860801 4.859508 0.000000 19 Ag 2.807607 2.807427 4.992960 0.000000 20 Ag 4.860232 2.860142 5.554241 4.993587 0.000000 21 Ag 5.497588 5.498073 5.004979 7.693361 5.005584 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107828 -0.062292 -0.011105 2 7 0 -4.487110 -0.100326 -0.008873 3 6 0 -5.160333 -1.281671 -0.032594 4 6 0 -5.197825 1.058757 0.017990 5 6 0 -6.564096 -1.346155 -0.030261 6 6 0 -6.603003 1.077978 0.022141 7 6 0 -7.298836 -0.145599 -0.002386 8 1 0 -4.554538 -2.182499 -0.053592 9 1 0 -4.621320 1.978647 0.036280 10 1 0 -7.060398 -2.311358 -0.049792 11 1 0 -7.130035 2.026697 0.044057 12 1 0 -8.385272 -0.163122 0.000159 13 47 0 2.248134 0.056814 0.008343 14 47 0 -0.026844 1.450167 1.385759 15 47 0 -0.015521 1.445767 -1.394158 16 47 0 0.062894 -1.455840 -1.389072 17 47 0 0.051614 -1.452307 1.390049 18 47 0 2.066982 0.048289 -2.769438 19 47 0 0.596784 -3.833174 0.005884 20 47 0 2.041579 0.056098 2.784740 21 47 0 0.361055 3.856566 -0.005988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762867 0.0696404 0.0565820 Leave Link 202 at Fri Jul 18 02:25:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.3308754120 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 Fri Jul 18 02:25:38 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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 02:26:03 2008, MaxMem= 1009254400 cpu: 59.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:26:14 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.4919405309 Leave Link 401 at Fri Jul 18 02:26:42 2008, MaxMem= 1009254400 cpu: 68.7 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30527272615 DIIS: error= 2.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30527272615 IErMin= 1 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-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=1.06D-04 MaxDP=5.43D-03 OVMax= 7.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.31D-05 CP: 1.00D+00 E= -1706.30550381343 Delta-E= -0.000231087284 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30550381343 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=3.34D-03 DE=-2.31D-04 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576501702 Delta-E= -0.000261203587 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576501702 IErMin= 3 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 5.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D+00 0.456D+00 0.796D+00 Coeff: -0.252D+00 0.456D+00 0.796D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=1.76D-04 DE=-2.61D-04 OVMax= 3.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 2.21D+00 8.30D-01 E= -1706.30576501558 Delta-E= 0.000000001435 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.30576501702 IErMin= 3 ErrMin= 2.76D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.107D+00 0.523D+00 0.430D+00 Coeff: -0.604D-01 0.107D+00 0.523D+00 0.430D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=1.07D-04 DE= 1.44D-09 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 2.21D+00 8.89D-01 4.66D-01 E= -1706.30576525620 Delta-E= -0.000000240620 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576525620 IErMin= 5 ErrMin= 8.31D-06 ErrMax= 8.31D-06 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.388D-02 0.189D+00 0.222D+00 0.588D+00 Coeff: -0.299D-02 0.388D-02 0.189D+00 0.222D+00 0.588D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=3.20D-05 DE=-2.41D-07 OVMax= 7.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 1.00D+00 2.21D+00 8.95D-01 5.28D-01 6.75D-01 E= -1706.30576526656 Delta-E= -0.000000010354 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576526656 IErMin= 6 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.208D-01 0.121D-01 0.576D-01 0.393D+00 0.547D+00 Coeff: 0.111D-01-0.208D-01 0.121D-01 0.576D-01 0.393D+00 0.547D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=1.61D-05 DE=-1.04D-08 OVMax= 2.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 2.21D+00 9.00D-01 5.21D-01 7.67D-01 CP: 5.25D-01 E= -1706.30576526920 Delta-E= -0.000000002638 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576526920 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-02-0.130D-01-0.299D-02 0.251D-01 0.209D+00 0.339D+00 Coeff-Com: 0.436D+00 Coeff: 0.704D-02-0.130D-01-0.299D-02 0.251D-01 0.209D+00 0.339D+00 Coeff: 0.436D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.28D-06 DE=-2.64D-09 OVMax= 7.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 2.21D+00 9.00D-01 5.23D-01 7.65D-01 CP: 5.77D-01 4.75D-01 E= -1706.30576526737 Delta-E= 0.000000001822 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576526920 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.559D-02-0.263D-02 0.952D-02 0.846D-01 0.144D+00 Coeff-Com: 0.250D+00 0.516D+00 Coeff: 0.303D-02-0.559D-02-0.263D-02 0.952D-02 0.846D-01 0.144D+00 Coeff: 0.250D+00 0.516D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=1.62D-06 DE= 1.82D-09 OVMax= 3.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 2.21D+00 9.00D-01 5.27D-01 7.63D-01 CP: 5.69D-01 5.16D-01 5.47D-01 E= -1706.30576526808 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576526920 IErMin= 9 ErrMin= 7.34D-08 ErrMax= 7.34D-08 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.747D-03-0.911D-03 0.611D-03 0.931D-02 0.180D-01 Coeff-Com: 0.590D-01 0.305D+00 0.610D+00 Coeff: 0.409D-03-0.747D-03-0.911D-03 0.611D-03 0.931D-02 0.180D-01 Coeff: 0.590D-01 0.305D+00 0.610D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=6.95D-07 DE=-7.04D-10 OVMax= 1.74D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 2.21D+00 9.00D-01 5.26D-01 7.65D-01 CP: 5.66D-01 5.10D-01 6.96D-01 7.33D-01 E= -1706.30576526802 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576526920 IErMin=10 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.245D-03-0.238D-03-0.877D-03-0.507D-02-0.706D-02 Coeff-Com: 0.528D-02 0.131D+00 0.397D+00 0.479D+00 Coeff: -0.130D-03 0.245D-03-0.238D-03-0.877D-03-0.507D-02-0.706D-02 Coeff: 0.528D-02 0.131D+00 0.397D+00 0.479D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=1.80D-07 DE= 6.18D-11 OVMax= 3.79D-07 SCF Done: E(RB+HF-LYP) = -1706.30576527 A.U. after 10 cycles Convg = 0.4215D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795243449D+02 PE=-1.014425537388D+04 EE= 4.434139208854D+03 Leave Link 502 at Fri Jul 18 02:33:24 2008, MaxMem= 1009254400 cpu: 1556.6 (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= 42538 LenC2= 6827 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:33:58 2008, MaxMem= 1009254400 cpu: 94.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:34:09 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:36:46 2008, MaxMem= 1009254400 cpu: 582.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.02166402D+00-5.92668169D-02 1.46515222D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023903 0.000018892 0.000001523 2 7 -0.000016289 -0.000011818 -0.000016999 3 6 0.000007061 0.000006597 0.000015430 4 6 -0.000009295 -0.000007366 0.000013231 5 6 0.000000467 -0.000000835 -0.000007400 6 6 -0.000003749 -0.000000404 -0.000008678 7 6 -0.000002376 -0.000000365 0.000007965 8 1 -0.000002215 0.000000089 0.000000648 9 1 0.000000907 -0.000000164 -0.000001268 10 1 -0.000002505 -0.000000211 0.000001409 11 1 -0.000001411 -0.000000739 -0.000000892 12 1 -0.000002745 -0.000000629 -0.000001629 13 47 0.000021792 -0.000010041 -0.000008994 14 47 -0.000013848 0.000006662 -0.000003058 15 47 -0.000002118 -0.000002189 -0.000007167 16 47 -0.000002374 -0.000002684 0.000007324 17 47 0.000008725 0.000000056 0.000013866 18 47 0.000002418 0.000000824 -0.000000371 19 47 -0.000007224 0.000001095 -0.000011448 20 47 0.000004298 0.000002390 -0.000003509 21 47 -0.000003422 0.000000840 0.000010016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023903 RMS 0.000008120 Leave Link 716 at Fri Jul 18 02:36:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010782 RMS 0.000002644 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 56 Trust test=-1.07D+01 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95741. Iteration 1 RMS(Cart)= 0.00943715 RMS(Int)= 0.00003358 Iteration 2 RMS(Cart)= 0.00004910 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49677 0.00000 0.00002 0.00000 0.00002 4.49678 R2 5.53185 0.00000 0.00069 0.00000 0.00069 5.53254 R3 5.53042 0.00000 -0.00119 0.00000 -0.00119 5.52923 R4 5.52654 0.00000 -0.00099 0.00000 -0.00099 5.52555 R5 5.52840 0.00000 0.00142 0.00000 0.00142 5.52982 R6 2.56987 0.00001 -0.00001 0.00000 -0.00001 2.56986 R7 2.56983 0.00001 0.00000 0.00000 0.00000 2.56983 R8 2.65553 0.00000 0.00001 0.00000 0.00001 2.65554 R9 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R10 2.65566 0.00000 -0.00001 0.00000 -0.00001 2.65566 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R12 2.66039 0.00000 0.00000 0.00000 0.00000 2.66039 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R14 2.66037 0.00000 0.00000 0.00000 0.00000 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R17 5.67366 0.00001 0.00098 0.00000 0.00098 5.67463 R18 5.67558 0.00000 0.00009 0.00000 0.00009 5.67567 R19 5.67427 0.00000 0.00074 0.00000 0.00074 5.67501 R20 5.67272 0.00000 0.00166 0.00000 0.00166 5.67438 R21 5.26042 0.00000 -0.00011 0.00000 -0.00011 5.26031 R22 7.98596 -0.00001 0.00272 0.00000 0.00272 7.98868 R23 5.26113 0.00000 0.00031 0.00000 0.00031 5.26144 R24 8.01729 0.00001 -0.00276 0.00000 -0.00276 8.01453 R25 5.25333 0.00000 0.00010 0.00000 0.00010 5.25343 R26 5.48689 0.00000 0.00089 0.00000 0.00089 5.48778 R27 5.40440 0.00000 -0.00028 0.00000 -0.00028 5.40412 R28 5.30410 0.00000 0.00019 0.00000 0.00019 5.30429 R29 5.48525 0.00000 -0.00122 0.00000 -0.00122 5.48404 R30 5.40513 0.00000 0.00016 0.00000 0.00016 5.40529 R31 5.30498 0.00000 0.00022 0.00000 0.00022 5.30520 R32 5.25182 0.00000 0.00027 0.00000 0.00027 5.25210 R33 5.40613 0.00000 -0.00010 0.00000 -0.00010 5.40603 R34 5.30561 0.00000 0.00021 0.00000 0.00021 5.30582 R35 5.30527 0.00000 -0.00002 0.00000 -0.00002 5.30525 R36 5.40488 0.00000 -0.00021 0.00000 -0.00021 5.40467 A1 2.37258 0.00000 0.00033 0.00000 0.00033 2.37291 A2 2.37969 0.00000 0.00192 0.00000 0.00192 2.38161 A3 2.39643 0.00000 -0.00031 0.00000 -0.00031 2.39612 A4 2.38913 0.00000 -0.00193 0.00000 -0.00193 2.38720 A5 1.51415 0.00000 0.00000 0.00000 0.00000 1.51415 A6 1.51422 0.00000 0.00002 0.00000 0.00002 1.51424 A7 2.10465 0.00000 0.00003 0.00000 0.00003 2.10467 A8 2.10477 0.00000 -0.00003 0.00000 -0.00003 2.10473 A9 2.07377 -0.00001 0.00001 0.00000 0.00001 2.07378 A10 2.13455 0.00000 -0.00001 0.00000 -0.00001 2.13454 A11 2.03180 0.00000 0.00002 0.00000 0.00002 2.03182 A12 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A13 2.13446 0.00000 0.00000 0.00000 0.00000 2.13447 A14 2.03192 0.00000 0.00001 0.00000 0.00001 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07402 0.00000 0.00000 0.00000 0.00000 2.07402 A17 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A18 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A19 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11764 0.00000 0.00000 0.00000 0.00000 2.11764 A22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 A23 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A24 2.10386 0.00000 -0.00001 0.00000 -0.00001 2.10386 A25 1.46646 0.00000 -0.00032 0.00000 -0.00032 1.46614 A26 1.99315 0.00000 -0.00005 0.00000 -0.00005 1.99311 A27 1.70254 0.00000 -0.00049 0.00000 -0.00049 1.70205 A28 1.46654 0.00000 -0.00023 0.00000 -0.00023 1.46632 A29 1.70208 0.00000 -0.00064 0.00000 -0.00064 1.70144 A30 1.99313 0.00000 -0.00029 0.00000 -0.00029 1.99283 A31 1.99323 0.00000 -0.00044 0.00000 -0.00044 1.99279 A32 1.69704 0.00000 0.00015 0.00000 0.00015 1.69719 A33 1.99341 0.00000 -0.00025 0.00000 -0.00025 1.99316 A34 1.69748 0.00000 0.00038 0.00000 0.00038 1.69786 A35 1.54196 0.00000 -0.00030 0.00000 -0.00030 1.54166 A36 3.00217 0.00000 -0.00045 0.00000 -0.00045 3.00172 A37 1.54122 0.00000 0.00008 0.00000 0.00008 1.54130 A38 1.54214 0.00000 -0.00018 0.00000 -0.00018 1.54196 A39 2.27918 0.00000 -0.00007 0.00000 -0.00007 2.27911 A40 1.54139 0.00000 0.00001 0.00000 0.00001 1.54141 A41 1.65084 0.00000 -0.00002 0.00000 -0.00002 1.65081 A42 2.08946 0.00000 0.00003 0.00000 0.00003 2.08948 A43 1.88031 0.00000 0.00028 0.00000 0.00028 1.88060 A44 1.57058 0.00000 -0.00013 0.00000 -0.00013 1.57045 A45 2.07768 0.00000 -0.00014 0.00000 -0.00014 2.07754 A46 2.59447 0.00000 -0.00044 0.00000 -0.00044 2.59404 A47 2.16581 0.00000 -0.00079 0.00000 -0.00079 2.16502 A48 1.65074 0.00000 0.00051 0.00000 0.00051 1.65125 A49 2.08977 0.00000 0.00014 0.00000 0.00014 2.08991 A50 1.88046 0.00000 0.00076 0.00000 0.00076 1.88122 A51 1.57074 0.00000 0.00016 0.00000 0.00016 1.57090 A52 2.07665 0.00000 0.00014 0.00000 0.00014 2.07679 A53 2.59435 0.00000 -0.00015 0.00000 -0.00015 2.59421 A54 2.16479 0.00000 -0.00093 0.00000 -0.00093 2.16386 A55 1.65174 0.00000 0.00034 0.00000 0.00034 1.65208 A56 2.09069 0.00000 0.00015 0.00000 0.00015 2.09084 A57 1.88654 0.00000 -0.00006 0.00000 -0.00006 1.88648 A58 1.57117 0.00000 0.00024 0.00000 0.00024 1.57141 A59 2.59144 0.00000 0.00037 0.00000 0.00037 2.59181 A60 2.07679 0.00000 0.00016 0.00000 0.00016 2.07695 A61 2.15522 0.00000 0.00031 0.00000 0.00031 2.15553 A62 1.65168 0.00000 -0.00030 0.00000 -0.00030 1.65139 A63 1.88614 0.00000 -0.00062 0.00000 -0.00062 1.88552 A64 2.09040 0.00000 -0.00023 0.00000 -0.00023 2.09017 A65 1.57070 0.00000 -0.00027 0.00000 -0.00027 1.57043 A66 2.59110 0.00000 -0.00003 0.00000 -0.00003 2.59108 A67 2.07770 0.00000 -0.00018 0.00000 -0.00018 2.07752 A68 2.15624 0.00000 0.00072 0.00000 0.00072 2.15696 D1 -2.40486 0.00000 0.01822 0.00000 0.01822 -2.38664 D2 0.73515 0.00000 0.01867 0.00000 0.01867 0.75382 D3 2.36806 0.00000 0.01591 0.00000 0.01591 2.38396 D4 -0.77511 0.00000 0.01636 0.00000 0.01636 -0.75875 D5 0.74600 0.00001 0.01412 0.00000 0.01412 0.76012 D6 -2.39717 0.00001 0.01457 0.00000 0.01457 -2.38260 D7 -0.79872 0.00000 0.01645 0.00000 0.01645 -0.78227 D8 2.34130 0.00000 0.01691 0.00000 0.01691 2.35820 D9 -3.13595 0.00001 -0.00251 0.00000 -0.00251 -3.13846 D10 2.20668 0.00001 -0.00247 0.00000 -0.00247 2.20421 D11 -1.47018 0.00001 -0.00351 0.00000 -0.00351 -1.47369 D12 -0.00065 0.00000 0.00027 0.00000 0.00027 -0.00038 D13 -0.94121 0.00000 0.00031 0.00000 0.00031 -0.94089 D14 1.66512 0.00000 -0.00073 0.00000 -0.00073 1.66439 D15 3.12456 0.00000 0.00037 0.00000 0.00037 3.12493 D16 -2.21873 0.00000 0.00060 0.00000 0.00060 -2.21813 D17 1.45939 0.00000 0.00096 0.00000 0.00096 1.46035 D18 0.00021 0.00000 0.00003 0.00000 0.00003 0.00023 D19 0.94010 0.00000 0.00026 0.00000 0.00026 0.94036 D20 -1.66497 0.00000 0.00062 0.00000 0.00062 -1.66435 D21 3.13579 -0.00001 0.00258 0.00000 0.00258 3.13837 D22 2.19547 -0.00001 0.00252 0.00000 0.00252 2.19799 D23 -1.48989 -0.00001 0.00326 0.00000 0.00326 -1.48663 D24 0.00065 0.00000 -0.00027 0.00000 -0.00027 0.00038 D25 -0.93967 0.00000 -0.00034 0.00000 -0.00034 -0.94000 D26 1.65816 0.00000 0.00040 0.00000 0.00040 1.65856 D27 -3.12439 0.00000 -0.00044 0.00000 -0.00044 -3.12483 D28 1.50096 0.00000 -0.00069 0.00000 -0.00069 1.50027 D29 -2.18351 0.00000 -0.00067 0.00000 -0.00067 -2.18419 D30 -0.00021 0.00000 -0.00003 0.00000 -0.00003 -0.00023 D31 -1.65804 0.00000 -0.00028 0.00000 -0.00028 -1.65832 D32 0.94067 0.00000 -0.00026 0.00000 -0.00026 0.94041 D33 3.14000 0.00000 0.00050 0.00000 0.00050 3.14050 D34 -0.00153 0.00000 0.00050 0.00000 0.00050 -0.00103 D35 -0.00004 0.00000 0.00006 0.00000 0.00006 0.00001 D36 -3.14157 0.00000 0.00006 0.00000 0.00006 -3.14152 D37 -3.13999 0.00000 -0.00050 0.00000 -0.00050 -3.14050 D38 0.00159 0.00000 -0.00055 0.00000 -0.00055 0.00105 D39 0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00001 D40 -3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14153 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D43 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14151 D44 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00006 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14151 0.00000 0.00004 0.00000 0.00004 3.14155 D47 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14154 D48 -0.00007 0.00000 0.00008 0.00000 0.00008 0.00001 D49 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D50 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D51 -3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14158 D52 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D55 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D56 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D57 0.00063 0.00000 -0.00027 0.00000 -0.00027 0.00037 D58 0.91172 0.00000 -0.00057 0.00000 -0.00057 0.91115 D59 -0.68675 0.00000 -0.00001 0.00000 -0.00001 -0.68676 D60 -0.00020 0.00000 -0.00003 0.00000 -0.00003 -0.00023 D61 0.68728 0.00000 -0.00024 0.00000 -0.00024 0.68704 D62 -0.91117 0.00000 0.00030 0.00000 0.00030 -0.91088 D63 -0.00064 0.00000 0.00027 0.00000 0.00027 -0.00037 D64 0.90998 0.00000 0.00003 0.00000 0.00003 0.91002 D65 -0.68537 0.00000 0.00001 0.00000 0.00001 -0.68536 D66 0.00020 0.00000 0.00003 0.00000 0.00003 0.00023 D67 -0.91038 0.00000 0.00001 0.00000 0.00001 -0.91036 D68 0.68501 0.00000 0.00024 0.00000 0.00024 0.68525 D69 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D70 -0.95221 0.00000 -0.00011 0.00000 -0.00011 -0.95232 D71 0.95127 0.00000 -0.00011 0.00000 -0.00011 0.95116 D72 -0.00095 0.00000 -0.00028 0.00000 -0.00028 -0.00122 D73 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D74 0.32939 0.00000 -0.00121 0.00000 -0.00121 0.32818 D75 -0.31126 0.00000 -0.00167 0.00000 -0.00167 -0.31293 D76 0.01814 0.00001 -0.00281 0.00000 -0.00281 0.01533 D77 -0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00007 D78 -0.32958 0.00000 0.00078 0.00000 0.00078 -0.32880 D79 0.31112 0.00000 0.00159 0.00000 0.00159 0.31271 D80 -0.01846 -0.00001 0.00243 0.00000 0.00243 -0.01602 D81 0.00001 0.00000 0.00006 0.00000 0.00006 0.00007 D82 -0.95114 0.00000 0.00034 0.00000 0.00034 -0.95081 D83 0.95207 0.00000 0.00037 0.00000 0.00037 0.95245 D84 0.00093 0.00000 0.00065 0.00000 0.00065 0.00157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.049080 0.001800 NO RMS Displacement 0.009439 0.001200 NO Predicted change in Energy=-9.387202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:37:08 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017101 0.002957 -0.257322 2 7 0 0.005584 -0.008957 2.122216 3 6 0 1.172875 -0.007026 2.819919 4 6 0 -1.168356 -0.016502 2.808597 5 6 0 1.208027 -0.012569 4.224720 6 6 0 -1.216939 -0.022378 4.213058 7 6 0 -0.007889 -0.020380 4.934254 8 1 0 2.086372 -0.000868 2.233059 9 1 0 -2.076212 -0.017733 2.213038 10 1 0 2.162866 -0.010760 4.741045 11 1 0 -2.176676 -0.028286 4.720185 12 1 0 -0.013071 -0.024774 6.020814 13 47 0 -0.005162 0.052360 -4.615217 14 47 0 -1.461464 1.401319 -2.362036 15 47 0 -1.430535 -1.378342 -2.392151 16 47 0 1.471283 -1.346205 -2.405546 17 47 0 1.442343 1.432773 -2.375638 18 47 0 0.025615 -2.726335 -4.452293 19 47 0 3.847527 0.073700 -2.875248 20 47 0 -0.034588 2.827239 -4.389072 21 47 0 -3.845012 -0.009972 -2.815590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379595 0.000000 3 C 3.287144 1.359912 0.000000 4 C 3.287179 1.359894 2.341277 0.000000 5 C 4.637590 2.422067 1.405252 2.766336 0.000000 6 C 4.637649 2.422057 2.766276 1.405313 2.425013 7 C 5.191688 2.812093 2.421734 2.421800 1.407818 8 H 3.237884 2.083754 1.085781 3.305260 2.176774 9 H 3.238065 2.083794 3.305296 1.085768 3.851378 10 H 5.439500 3.392954 2.161209 3.851159 1.085501 11 H 5.439596 3.392945 3.851098 2.161254 3.420811 12 H 6.278269 3.898675 3.413578 3.413662 2.171907 13 Ag 4.358233 6.737721 7.528117 7.514704 8.923034 14 Ag 2.927695 4.924391 5.981290 5.369504 7.246421 15 Ag 2.925941 4.931243 5.985308 5.382483 7.253297 16 Ag 2.923996 4.943393 5.402585 5.993587 6.768184 17 Ag 2.926253 4.936958 5.398097 5.982678 6.760818 18 Ag 5.004687 7.113980 7.848306 7.841510 9.168052 19 Ag 4.640119 6.304126 6.292472 7.581115 7.575220 20 Ag 5.005058 7.102288 7.839679 7.821684 9.154563 21 Ag 4.632583 6.261710 7.545737 6.228644 8.665978 6 7 8 9 10 6 C 0.000000 7 C 1.407810 0.000000 8 H 3.851327 3.418006 0.000000 9 H 2.176798 3.418037 4.162666 0.000000 10 H 3.420816 2.179358 2.509172 4.935650 0.000000 11 H 1.085499 2.179340 4.935598 2.509181 4.339627 12 H 2.171931 1.086581 4.330742 4.330791 2.524422 13 Ag 8.911365 9.549749 7.160742 7.135772 9.604372 14 Ag 6.731907 7.574296 5.972283 4.829382 8.098364 15 Ag 6.746335 7.585788 5.971485 4.845196 8.103412 16 Ag 7.265326 7.603843 4.868770 5.973347 7.303113 17 Ag 7.252597 7.592717 4.869311 5.961556 7.297268 18 Ag 9.162075 9.768857 7.507917 7.495388 9.821387 19 Ag 8.712182 8.709845 5.403890 7.809590 7.800842 20 Ag 9.138649 9.748541 7.506616 7.473283 9.810305 21 Ag 7.503920 8.647757 7.789111 5.330649 9.653876 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584973 10.636314 0.000000 14 Ag 7.260383 8.625761 3.002887 0.000000 15 Ag 7.277685 8.638248 3.003435 2.779997 0.000000 16 Ag 8.112987 8.657542 3.003086 4.018929 2.902027 17 Ag 8.098315 8.645408 3.002753 2.904009 4.019461 18 Ag 9.811417 10.816002 2.783637 4.859846 2.860357 19 Ag 9.694948 9.698136 4.227429 5.496484 5.495429 20 Ag 9.783718 10.793525 2.784235 2.859738 4.860379 21 Ag 7.718263 9.631512 4.241108 2.806912 2.807390 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779290 0.000000 18 Ag 2.860749 4.859814 0.000000 19 Ag 2.807719 2.807419 4.993423 0.000000 20 Ag 4.860007 2.860031 5.554260 4.994442 0.000000 21 Ag 5.496968 5.498290 5.003917 7.693225 5.004493 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108182 -0.053671 -0.012817 2 7 0 -4.487550 -0.086303 -0.009471 3 6 0 -5.163467 -1.266330 -0.015241 4 6 0 -5.195610 1.074680 -0.000438 5 6 0 -6.567382 -1.327552 -0.012212 6 6 0 -6.600738 1.097183 0.003127 7 6 0 -7.299369 -0.125030 -0.002861 8 1 0 -4.559747 -2.168767 -0.022318 9 1 0 -4.617004 1.993423 0.003983 10 1 0 -7.065895 -2.291800 -0.017048 11 1 0 -7.125597 2.047330 0.010428 12 1 0 -8.385844 -0.140019 -0.000287 13 47 0 2.248783 0.049153 0.009087 14 47 0 -0.022117 1.449340 1.387428 15 47 0 -0.009654 1.447554 -1.392540 16 47 0 0.057741 -1.453689 -1.390671 17 47 0 0.045517 -1.453881 1.388593 18 47 0 2.068248 0.043918 -2.768685 19 47 0 0.580708 -3.835255 0.001427 20 47 0 2.040324 0.045838 2.785505 21 47 0 0.377915 3.855296 -0.001853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762839 0.0696401 0.0565806 Leave Link 202 at Fri Jul 18 02:37:19 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2728017554 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 Fri Jul 18 02:37:30 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 02:37:56 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:38:07 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5689098377 Leave Link 401 at Fri Jul 18 02:38:35 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30533200172 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30533200172 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-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=1.02D-04 MaxDP=5.06D-03 OVMax= 7.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.08D-05 CP: 1.00D+00 E= -1706.30553577104 Delta-E= -0.000203769318 Rises=F Damp=T DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30553577104 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=3.11D-03 DE=-2.04D-04 OVMax= 1.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 2.19D+00 E= -1706.30576591587 Delta-E= -0.000230144826 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576591587 IErMin= 3 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D+00 0.525D+00 0.764D+00 Coeff: -0.290D+00 0.525D+00 0.764D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=1.83D-04 DE=-2.30D-04 OVMax= 3.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.59D-06 CP: 1.00D+00 2.21D+00 7.96D-01 E= -1706.30576592376 Delta-E= -0.000000007898 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576592376 IErMin= 4 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.113D+00 0.507D+00 0.444D+00 Coeff: -0.638D-01 0.113D+00 0.507D+00 0.444D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=1.11D-04 DE=-7.90D-09 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 2.21D+00 8.71D-01 4.48D-01 E= -1706.30576618431 Delta-E= -0.000000260542 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576618431 IErMin= 5 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.941D-02 0.210D+00 0.243D+00 0.544D+00 Coeff: -0.609D-02 0.941D-02 0.210D+00 0.243D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.98D-05 DE=-2.61D-07 OVMax= 8.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 1.00D+00 2.21D+00 8.74D-01 5.29D-01 6.24D-01 E= -1706.30576619737 Delta-E= -0.000000013059 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576619737 IErMin= 6 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.202D-01 0.171D-01 0.556D-01 0.351D+00 0.586D+00 Coeff: 0.108D-01-0.202D-01 0.171D-01 0.556D-01 0.351D+00 0.586D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=1.48D-05 DE=-1.31D-08 OVMax= 2.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 2.21D+00 8.81D-01 5.13D-01 7.25D-01 CP: 5.67D-01 E= -1706.30576620035 Delta-E= -0.000000002982 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576620035 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-02-0.131D-01-0.231D-02 0.215D-01 0.183D+00 0.368D+00 Coeff-Com: 0.436D+00 Coeff: 0.710D-02-0.131D-01-0.231D-02 0.215D-01 0.183D+00 0.368D+00 Coeff: 0.436D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.40D-06 DE=-2.98D-09 OVMax= 7.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 2.21D+00 8.81D-01 5.16D-01 7.23D-01 CP: 6.22D-01 4.98D-01 E= -1706.30576619765 Delta-E= 0.000000002698 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576620035 IErMin= 8 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-02-0.595D-02-0.263D-02 0.823D-02 0.772D-01 0.165D+00 Coeff-Com: 0.254D+00 0.501D+00 Coeff: 0.322D-02-0.595D-02-0.263D-02 0.823D-02 0.772D-01 0.165D+00 Coeff: 0.254D+00 0.501D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.57D-06 DE= 2.70D-09 OVMax= 3.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 2.21D+00 8.80D-01 5.20D-01 7.21D-01 CP: 6.17D-01 5.18D-01 5.46D-01 E= -1706.30576619969 Delta-E= -0.000000002042 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576620035 IErMin= 9 ErrMin= 8.83D-08 ErrMax= 8.83D-08 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-03-0.111D-02-0.106D-02 0.861D-03 0.126D-01 0.292D-01 Coeff-Com: 0.677D-01 0.290D+00 0.601D+00 Coeff: 0.605D-03-0.111D-02-0.106D-02 0.861D-03 0.126D-01 0.292D-01 Coeff: 0.677D-01 0.290D+00 0.601D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=7.02D-07 DE=-2.04D-09 OVMax= 1.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.64D-09 CP: 1.00D+00 2.21D+00 8.81D-01 5.20D-01 7.24D-01 CP: 6.14D-01 5.15D-01 6.82D-01 7.63D-01 E= -1706.30576619888 Delta-E= 0.000000000815 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576620035 IErMin=10 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.248D-03-0.247D-03-0.813D-03-0.445D-02-0.788D-02 Coeff-Com: 0.236D-02 0.107D+00 0.392D+00 0.512D+00 Coeff: -0.131D-03 0.248D-03-0.247D-03-0.813D-03-0.445D-02-0.788D-02 Coeff: 0.236D-02 0.107D+00 0.392D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=1.93D-07 DE= 8.15D-10 OVMax= 3.31D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 10 cycles Convg = 0.4249D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794968375D+02 PE=-1.014413983441D+04 EE= 4.434081769619D+03 Leave Link 502 at Fri Jul 18 02:45:17 2008, MaxMem= 1009254400 cpu: 1562.4 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:45:51 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:46:01 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 02:48:37 2008, MaxMem= 1009254400 cpu: 577.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.02187140D+00-5.07947604D-02 1.89912455D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019338 0.000042838 0.000003630 2 7 -0.000013497 -0.000015227 -0.000024468 3 6 0.000008963 0.000002023 0.000019667 4 6 -0.000010721 -0.000001769 0.000018142 5 6 0.000000350 0.000000621 -0.000009623 6 6 -0.000003390 0.000000551 -0.000010462 7 6 -0.000002011 -0.000000245 0.000010555 8 1 -0.000002572 -0.000001382 0.000000649 9 1 0.000001159 -0.000001593 -0.000000975 10 1 -0.000002529 -0.000000318 0.000001185 11 1 -0.000001050 -0.000000607 -0.000000680 12 1 -0.000002349 -0.000000671 -0.000002155 13 47 0.000020660 0.000003506 0.000016028 14 47 0.000001362 -0.000015013 -0.000006969 15 47 -0.000024656 0.000003920 -0.000012515 16 47 0.000020744 0.000002756 -0.000004667 17 47 -0.000007704 -0.000024929 0.000004463 18 47 0.000003163 0.000000342 -0.000004240 19 47 -0.000015808 0.000004493 -0.000005557 20 47 0.000003839 -0.000000442 -0.000003871 21 47 0.000006707 0.000001144 0.000011862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042838 RMS 0.000011252 Leave Link 716 at Fri Jul 18 02:48:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013547 RMS 0.000003333 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 56 Eigenvalues --- 0.00018 0.00019 0.00057 0.00196 0.00370 Eigenvalues --- 0.00759 0.00875 0.01210 0.01590 0.01837 Eigenvalues --- 0.01928 0.02000 0.02001 0.02004 0.02040 Eigenvalues --- 0.02065 0.02139 0.02161 0.02515 0.02733 Eigenvalues --- 0.02999 0.03153 0.03205 0.03545 0.03985 Eigenvalues --- 0.05052 0.05794 0.06083 0.06454 0.06880 Eigenvalues --- 0.06963 0.07716 0.08551 0.08706 0.09322 Eigenvalues --- 0.10421 0.12595 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.16340 0.22000 0.22107 0.24650 Eigenvalues --- 0.25092 0.35039 0.35077 0.35201 0.35229 Eigenvalues --- 0.36300 0.40794 0.42201 0.44570 0.46136 Eigenvalues --- 0.53633 0.613211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23267289D-06. Quartic linear search produced a step of -0.95107. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.00677088 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49678 0.00000 0.00000 -0.00027 -0.00027 4.49652 R2 5.53254 -0.00001 0.00003 -0.00050 -0.00047 5.53208 R3 5.52923 0.00001 -0.00005 0.00224 0.00219 5.53142 R4 5.52555 0.00001 -0.00004 0.00111 0.00106 5.52662 R5 5.52982 -0.00001 0.00006 -0.00410 -0.00404 5.52578 R6 2.56986 0.00001 0.00000 -0.00014 -0.00014 2.56972 R7 2.56983 0.00001 0.00000 -0.00016 -0.00016 2.56966 R8 2.65554 -0.00001 0.00000 0.00003 0.00003 2.65557 R9 2.05183 0.00000 0.00000 0.00002 0.00002 2.05185 R10 2.65566 -0.00001 0.00000 0.00010 0.00010 2.65576 R11 2.05180 0.00000 0.00000 0.00000 0.00000 2.05181 R12 2.66039 0.00000 0.00000 -0.00002 -0.00002 2.66037 R13 2.05130 0.00000 0.00000 0.00001 0.00001 2.05131 R14 2.66037 0.00000 0.00000 -0.00003 -0.00003 2.66034 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05334 0.00000 0.00000 0.00003 0.00003 2.05337 R17 5.67463 0.00000 0.00004 -0.00288 -0.00284 5.67180 R18 5.67567 0.00000 0.00000 -0.00120 -0.00120 5.67447 R19 5.67501 0.00000 0.00003 -0.00215 -0.00212 5.67289 R20 5.67438 -0.00001 0.00007 -0.00467 -0.00460 5.66978 R21 5.26031 0.00000 0.00000 0.00092 0.00090 5.26122 R22 7.98868 -0.00001 0.00012 -0.01553 -0.01541 7.97327 R23 5.26144 0.00000 0.00001 -0.00066 -0.00066 5.26078 R24 8.01453 0.00001 -0.00012 0.00554 0.00542 8.01996 R25 5.25343 0.00000 0.00000 0.00018 0.00017 5.25360 R26 5.48778 0.00000 0.00004 -0.00315 -0.00310 5.48468 R27 5.40412 0.00000 -0.00001 -0.00011 -0.00012 5.40400 R28 5.30429 -0.00001 0.00001 0.00003 0.00003 5.30433 R29 5.48404 0.00001 -0.00005 0.00285 0.00281 5.48685 R30 5.40529 0.00000 0.00001 -0.00113 -0.00113 5.40417 R31 5.30520 -0.00001 0.00001 -0.00060 -0.00059 5.30461 R32 5.25210 -0.00001 0.00001 -0.00046 -0.00047 5.25163 R33 5.40603 0.00000 0.00000 -0.00002 -0.00002 5.40601 R34 5.30582 0.00000 0.00001 0.00007 0.00008 5.30590 R35 5.30525 -0.00001 0.00000 0.00035 0.00036 5.30561 R36 5.40467 0.00000 -0.00001 0.00086 0.00085 5.40553 A1 2.37291 0.00000 0.00001 -0.00227 -0.00229 2.37062 A2 2.38161 0.00000 0.00008 -0.00806 -0.00798 2.37363 A3 2.39612 0.00000 -0.00001 0.00208 0.00203 2.39815 A4 2.38720 0.00001 -0.00008 0.00805 0.00796 2.39516 A5 1.51415 0.00000 0.00000 0.00015 0.00015 1.51430 A6 1.51424 0.00000 0.00000 -0.00004 -0.00004 1.51420 A7 2.10467 0.00000 0.00000 -0.00014 -0.00014 2.10454 A8 2.10473 0.00001 0.00000 -0.00004 -0.00005 2.10469 A9 2.07378 -0.00001 0.00000 0.00018 0.00018 2.07396 A10 2.13454 0.00000 0.00000 -0.00005 -0.00005 2.13448 A11 2.03182 0.00000 0.00000 0.00003 0.00003 2.03185 A12 2.11683 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13447 0.00000 0.00000 -0.00010 -0.00010 2.13437 A14 2.03193 0.00000 0.00000 0.00009 0.00009 2.03202 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07402 0.00000 0.00000 -0.00006 -0.00006 2.07395 A17 2.09151 0.00000 0.00000 0.00002 0.00002 2.09153 A18 2.11766 0.00000 0.00000 0.00005 0.00005 2.11770 A19 2.07405 0.00000 0.00000 -0.00004 -0.00004 2.07400 A20 2.09150 0.00000 0.00000 0.00001 0.00001 2.09150 A21 2.11764 0.00000 0.00000 0.00004 0.00004 2.11768 A22 2.07552 0.00000 0.00000 0.00008 0.00008 2.07560 A23 2.10380 0.00000 0.00000 -0.00006 -0.00006 2.10375 A24 2.10386 0.00000 0.00000 -0.00002 -0.00002 2.10383 A25 1.46614 0.00000 -0.00001 0.00104 0.00103 1.46717 A26 1.99311 0.00000 0.00000 0.00024 0.00023 1.99334 A27 1.70205 0.00000 -0.00002 0.00260 0.00258 1.70463 A28 1.46632 0.00000 -0.00001 0.00059 0.00058 1.46690 A29 1.70144 0.00000 -0.00003 0.00309 0.00307 1.70450 A30 1.99283 0.00000 -0.00001 0.00082 0.00081 1.99364 A31 1.99279 0.00000 -0.00002 0.00136 0.00133 1.99412 A32 1.69719 0.00000 0.00001 -0.00010 -0.00009 1.69710 A33 1.99316 0.00000 -0.00001 0.00066 0.00065 1.99381 A34 1.69786 0.00000 0.00002 -0.00081 -0.00079 1.69707 A35 1.54166 0.00000 -0.00001 0.00098 0.00097 1.54263 A36 3.00172 0.00000 -0.00002 0.00122 0.00120 3.00292 A37 1.54130 0.00000 0.00000 -0.00026 -0.00025 1.54105 A38 1.54196 0.00000 -0.00001 0.00060 0.00059 1.54255 A39 2.27911 0.00000 0.00000 0.00199 0.00199 2.28110 A40 1.54141 0.00000 0.00000 -0.00005 -0.00005 1.54135 A41 1.65081 0.00000 0.00000 -0.00037 -0.00037 1.65044 A42 2.08948 0.00000 0.00000 0.00004 0.00004 2.08953 A43 1.88060 0.00000 0.00001 -0.00082 -0.00080 1.87979 A44 1.57045 0.00000 -0.00001 0.00019 0.00018 1.57063 A45 2.07754 0.00000 -0.00001 0.00030 0.00029 2.07783 A46 2.59404 0.00000 -0.00002 0.00079 0.00077 2.59481 A47 2.16502 0.00000 -0.00003 0.00163 0.00160 2.16661 A48 1.65125 0.00000 0.00002 -0.00122 -0.00120 1.65004 A49 2.08991 0.00000 0.00001 -0.00049 -0.00049 2.08942 A50 1.88122 0.00000 0.00003 -0.00136 -0.00133 1.87989 A51 1.57090 0.00000 0.00001 -0.00030 -0.00030 1.57060 A52 2.07679 0.00000 0.00001 -0.00006 -0.00006 2.07673 A53 2.59421 0.00000 -0.00001 0.00045 0.00044 2.59465 A54 2.16386 0.00000 -0.00004 0.00218 0.00214 2.16600 A55 1.65208 0.00000 0.00001 -0.00082 -0.00081 1.65127 A56 2.09084 0.00000 0.00001 -0.00049 -0.00048 2.09036 A57 1.88648 0.00000 0.00000 0.00189 0.00189 1.88837 A58 1.57141 0.00000 0.00001 -0.00084 -0.00083 1.57058 A59 2.59181 0.00000 0.00002 -0.00222 -0.00222 2.58959 A60 2.07695 0.00000 0.00001 -0.00032 -0.00031 2.07664 A61 2.15553 0.00000 0.00001 -0.00318 -0.00317 2.15235 A62 1.65139 0.00000 -0.00001 0.00067 0.00066 1.65204 A63 1.88552 0.00000 -0.00003 0.00316 0.00313 1.88866 A64 2.09017 0.00000 -0.00001 0.00088 0.00087 2.09104 A65 1.57043 0.00000 -0.00001 0.00095 0.00094 1.57137 A66 2.59108 0.00000 0.00000 -0.00068 -0.00070 2.59038 A67 2.07752 0.00000 -0.00001 0.00048 0.00047 2.07799 A68 2.15696 0.00000 0.00003 -0.00460 -0.00457 2.15239 D1 -2.38664 0.00000 0.00077 -0.00284 -0.00204 -2.38869 D2 0.75382 0.00000 0.00079 -0.00400 -0.00319 0.75064 D3 2.38396 0.00000 0.00067 0.00751 0.00815 2.39212 D4 -0.75875 0.00000 0.00069 0.00634 0.00701 -0.75174 D5 0.76012 0.00001 0.00060 0.01393 0.01455 0.77466 D6 -2.38260 0.00000 0.00062 0.01277 0.01340 -2.36920 D7 -0.78227 0.00000 0.00070 0.00294 0.00362 -0.77865 D8 2.35820 0.00000 0.00072 0.00178 0.00247 2.36067 D9 -3.13846 0.00001 -0.00011 0.01092 0.01079 -3.12767 D10 2.20421 0.00001 -0.00010 0.01096 0.01083 2.21505 D11 -1.47369 0.00001 -0.00015 0.01287 0.01270 -1.46099 D12 -0.00038 0.00000 0.00001 -0.00046 -0.00045 -0.00083 D13 -0.94089 0.00000 0.00001 -0.00042 -0.00041 -0.94130 D14 1.66439 0.00000 -0.00003 0.00149 0.00146 1.66585 D15 3.12493 0.00000 0.00002 -0.00265 -0.00261 3.12232 D16 -2.21813 0.00000 0.00003 -0.00279 -0.00274 -2.22087 D17 1.46035 0.00000 0.00004 -0.00403 -0.00396 1.45638 D18 0.00023 0.00000 0.00000 0.00033 0.00033 0.00057 D19 0.94036 0.00000 0.00001 0.00020 0.00020 0.94057 D20 -1.66435 0.00000 0.00003 -0.00104 -0.00102 -1.66537 D21 3.13837 -0.00001 0.00011 -0.01122 -0.01114 3.12723 D22 2.19799 0.00000 0.00011 -0.01134 -0.01126 2.18673 D23 -1.48663 -0.00001 0.00014 -0.01521 -0.01510 -1.50173 D24 0.00038 0.00000 -0.00001 0.00046 0.00045 0.00083 D25 -0.94000 0.00000 -0.00001 0.00034 0.00033 -0.93967 D26 1.65856 0.00000 0.00002 -0.00353 -0.00351 1.65504 D27 -3.12483 0.00000 -0.00002 0.00296 0.00296 -3.12186 D28 1.50027 0.00000 -0.00003 0.00584 0.00583 1.50610 D29 -2.18419 0.00000 -0.00003 0.00345 0.00344 -2.18074 D30 -0.00023 0.00000 0.00000 -0.00034 -0.00034 -0.00057 D31 -1.65832 0.00000 -0.00001 0.00255 0.00254 -1.65579 D32 0.94041 0.00000 -0.00001 0.00016 0.00014 0.94055 D33 3.14050 0.00000 0.00002 -0.00120 -0.00118 3.13933 D34 -0.00103 0.00000 0.00002 -0.00125 -0.00123 -0.00226 D35 0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00004 D36 -3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14156 D37 -3.14050 0.00000 -0.00002 0.00120 0.00118 -3.13932 D38 0.00105 0.00000 -0.00002 0.00126 0.00123 0.00228 D39 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00005 D40 3.14153 0.00000 0.00000 0.00011 0.00011 -3.14154 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14151 0.00000 0.00000 0.00007 0.00007 3.14158 D44 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D47 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D48 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D49 0.00001 0.00000 0.00000 0.00004 0.00003 0.00004 D50 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D51 3.14158 0.00000 0.00000 0.00005 0.00004 -3.14157 D52 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D55 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D56 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D57 0.00037 0.00000 -0.00001 0.00045 0.00044 0.00081 D58 0.91115 0.00000 -0.00002 0.00121 0.00119 0.91234 D59 -0.68676 0.00000 0.00000 -0.00109 -0.00109 -0.68785 D60 -0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00056 D61 0.68704 0.00000 -0.00001 0.00093 0.00092 0.68796 D62 -0.91088 0.00000 0.00001 -0.00125 -0.00124 -0.91212 D63 -0.00037 0.00000 0.00001 -0.00045 -0.00044 -0.00081 D64 0.91002 0.00000 0.00000 0.00002 0.00002 0.91004 D65 -0.68536 0.00000 0.00000 -0.00007 -0.00006 -0.68543 D66 0.00023 0.00000 0.00000 0.00033 0.00033 0.00056 D67 -0.91036 0.00000 0.00000 0.00048 0.00048 -0.90989 D68 0.68525 0.00000 0.00001 -0.00007 -0.00007 0.68518 D69 0.00007 0.00000 0.00000 -0.00020 -0.00019 -0.00013 D70 -0.95232 0.00000 0.00000 0.00022 0.00022 -0.95210 D71 0.95116 0.00000 0.00000 0.00045 0.00045 0.95161 D72 -0.00122 0.00000 -0.00001 0.00087 0.00086 -0.00036 D73 -0.00007 0.00000 0.00000 0.00021 0.00020 0.00013 D74 0.32818 0.00000 -0.00005 0.00839 0.00833 0.33651 D75 -0.31293 0.00000 -0.00007 0.00403 0.00396 -0.30896 D76 0.01533 0.00001 -0.00012 0.01221 0.01209 0.02742 D77 -0.00007 0.00000 0.00000 0.00021 0.00020 0.00013 D78 -0.32880 0.00000 0.00003 -0.00680 -0.00675 -0.33556 D79 0.31271 0.00000 0.00007 -0.00341 -0.00336 0.30935 D80 -0.01602 0.00000 0.00010 -0.01043 -0.01031 -0.02634 D81 0.00007 0.00000 0.00000 -0.00020 -0.00019 -0.00013 D82 -0.95081 0.00000 0.00001 -0.00093 -0.00092 -0.95172 D83 0.95245 0.00000 0.00002 -0.00130 -0.00128 0.95116 D84 0.00157 0.00000 0.00003 -0.00204 -0.00201 -0.00043 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.045291 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in Energy=-1.012649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 02:48:59 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.028865 0.008985 -0.257017 2 7 0 0.009383 -0.007911 2.122297 3 6 0 1.174328 -0.002183 2.823743 4 6 0 -1.166784 -0.020809 2.804601 5 6 0 1.204878 -0.009081 4.228663 6 6 0 -1.220009 -0.028366 4.208940 7 6 0 -0.013362 -0.022381 4.934093 8 1 0 2.089716 0.008093 2.239877 9 1 0 -2.072643 -0.025039 2.206018 10 1 0 2.157992 -0.004109 4.748150 11 1 0 -2.181394 -0.038600 4.712873 12 1 0 -0.022113 -0.027924 6.020639 13 47 0 -0.008328 0.050341 -4.612853 14 47 0 -1.455145 1.405103 -2.359045 15 47 0 -1.429643 -1.374752 -2.384446 16 47 0 1.473647 -1.347331 -2.407845 17 47 0 1.447012 1.431465 -2.382072 18 47 0 0.017434 -2.728667 -4.446269 19 47 0 3.847230 0.069778 -2.899215 20 47 0 -0.033694 2.825471 -4.393689 21 47 0 -3.843682 -0.002821 -2.796652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379453 0.000000 3 C 3.286836 1.359837 0.000000 4 C 3.286939 1.359807 2.341264 0.000000 5 C 4.637311 2.421980 1.405269 2.766382 0.000000 6 C 4.637440 2.421963 2.766280 1.405367 2.425044 7 C 5.191376 2.811926 2.421692 2.421801 1.407806 8 H 3.237528 2.083714 1.085791 3.305230 2.176811 9 H 3.237906 2.083779 3.305287 1.085771 3.851426 10 H 5.439214 3.392881 2.161236 3.851208 1.085504 11 H 5.439422 3.392865 3.851104 2.161308 3.420843 12 H 6.277972 3.898521 3.413543 3.413682 2.171875 13 Ag 4.356191 6.735425 7.530232 7.507710 8.924562 14 Ag 2.927448 4.921775 5.979621 5.364663 7.243862 15 Ag 2.927102 4.924406 5.982461 5.369214 7.248376 16 Ag 2.924559 4.945735 5.410040 5.991755 6.775425 17 Ag 2.924115 4.942460 5.406497 5.986870 6.770201 18 Ag 5.004468 7.109757 7.850172 7.830070 9.168458 19 Ag 4.643793 6.320655 6.316790 7.594871 7.602295 20 Ag 5.004854 7.105489 7.845143 7.823080 9.160442 21 Ag 4.631037 6.248375 7.534537 6.208070 8.651187 6 7 8 9 10 6 C 0.000000 7 C 1.407792 0.000000 8 H 3.851340 3.417992 0.000000 9 H 2.176853 3.418045 4.162629 0.000000 10 H 3.420852 2.179378 2.509232 4.935701 0.000000 11 H 1.085502 2.179349 4.935613 2.509249 4.339666 12 H 2.171914 1.086596 4.330738 4.330821 2.524412 13 Ag 8.904965 9.547224 7.166832 7.124892 9.608553 14 Ag 6.726704 7.570093 5.972249 4.823527 8.096472 15 Ag 6.732714 7.575999 5.973483 4.827787 8.100846 16 Ag 7.264799 7.607282 4.880372 5.967609 7.313060 17 Ag 7.258481 7.600831 4.878674 5.963216 7.307970 18 Ag 9.150713 9.762998 7.515901 7.478700 9.825607 19 Ag 8.729972 8.733463 5.431659 7.817755 7.832061 20 Ag 9.140950 9.752856 7.513367 7.472540 9.817497 21 Ag 7.480817 8.627638 7.782798 5.306956 9.640753 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.575975 10.633789 0.000000 14 Ag 7.254222 8.621267 3.001385 0.000000 15 Ag 7.261017 8.627893 3.002803 2.780088 0.000000 16 Ag 8.110285 8.661263 3.001965 4.019464 2.903514 17 Ag 8.103374 8.654115 3.000318 2.902369 4.018707 18 Ag 9.795979 10.809799 2.784115 4.859326 2.859761 19 Ag 9.710815 9.723434 4.219272 5.494548 5.495183 20 Ag 9.784937 10.798159 2.783887 2.859676 4.860824 21 Ag 7.691388 9.609872 4.243978 2.806930 2.807079 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779043 0.000000 18 Ag 2.860738 4.859147 0.000000 19 Ag 2.807764 2.807610 4.989189 0.000000 20 Ag 4.860857 2.860481 5.554622 4.988875 0.000000 21 Ag 5.498441 5.497317 5.005965 7.691938 5.006573 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107167 -0.091468 -0.005890 2 7 0 -4.485971 -0.147031 -0.005574 3 6 0 -5.150272 -1.333563 -0.005631 4 6 0 -5.205102 1.007057 -0.002678 5 6 0 -6.553542 -1.408430 -0.002756 6 6 0 -6.610438 1.015944 0.000311 7 6 0 -7.297116 -0.213020 0.000293 8 1 0 -4.537770 -2.230100 -0.008024 9 1 0 -4.635430 1.931380 -0.002791 10 1 0 -7.042665 -2.377491 -0.002907 11 1 0 -7.144499 1.960977 0.002601 12 1 0 -8.383409 -0.238559 0.002609 13 47 0 2.245517 0.082977 0.004632 14 47 0 -0.042642 1.445538 1.388852 15 47 0 -0.037151 1.445995 -1.391231 16 47 0 0.077991 -1.455235 -1.390907 17 47 0 0.072084 -1.454562 1.388130 18 47 0 2.059139 0.077100 -2.773232 19 47 0 0.654503 -3.824825 0.000572 20 47 0 2.046334 0.076304 2.781376 21 47 0 0.308932 3.859347 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763159 0.0696316 0.0565948 Leave Link 202 at Fri Jul 18 02:49:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.5738922584 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 Fri Jul 18 02:49:21 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 02:49:46 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 02:49:57 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.1536100220 Leave Link 401 at Fri Jul 18 02:50:25 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30537623827 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30537623827 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-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=1.58D-04 MaxDP=3.30D-03 OVMax= 3.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.91D-05 CP: 1.00D+00 E= -1706.30556002352 Delta-E= -0.000183785252 Rises=F Damp=T DIIS: error= 5.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30556002352 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 5.64D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=1.84D-03 DE=-1.84D-04 OVMax= 1.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 2.17D+00 E= -1706.30575954173 Delta-E= -0.000199518211 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30575954173 IErMin= 3 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.641D+00 0.120D+01 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.640D+00 0.120D+01 0.438D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.28D-04 DE=-2.00D-04 OVMax= 8.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-06 CP: 1.00D+00 2.19D+00 5.05D-01 E= -1706.30576244818 Delta-E= -0.000002906451 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576244818 IErMin= 4 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D+00 0.429D+00 0.244D+00 0.556D+00 Coeff: -0.230D+00 0.429D+00 0.244D+00 0.556D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=1.55D-04 DE=-2.91D-06 OVMax= 3.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 2.19D+00 5.80D-01 6.23D-01 E= -1706.30576265894 Delta-E= -0.000000210761 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576265894 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.265D-01 0.759D-01 0.361D+00 0.552D+00 Coeff: -0.150D-01 0.265D-01 0.759D-01 0.361D+00 0.552D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=7.17D-05 DE=-2.11D-07 OVMax= 1.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.91D-07 CP: 1.00D+00 2.19D+00 5.57D-01 7.43D-01 7.01D-01 E= -1706.30576271082 Delta-E= -0.000000051878 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576271082 IErMin= 6 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.207D-01 0.223D-01 0.152D+00 0.317D+00 0.518D+00 Coeff: 0.106D-01-0.207D-01 0.223D-01 0.152D+00 0.317D+00 0.518D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=1.65D-05 DE=-5.19D-08 OVMax= 3.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 2.19D+00 5.70D-01 7.36D-01 7.41D-01 CP: 6.80D-01 E= -1706.30576271709 Delta-E= -0.000000006265 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576271709 IErMin= 7 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-02-0.151D-01 0.294D-02 0.445D-01 0.114D+00 0.318D+00 Coeff-Com: 0.528D+00 Coeff: 0.792D-02-0.151D-01 0.294D-02 0.445D-01 0.114D+00 0.318D+00 Coeff: 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=6.70D-06 DE=-6.26D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 2.19D+00 5.73D-01 7.37D-01 7.35D-01 CP: 7.23D-01 7.44D-01 E= -1706.30576271817 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576271817 IErMin= 8 ErrMin= 6.74D-07 ErrMax= 6.74D-07 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.544D-02-0.193D-02 0.318D-02 0.159D-01 0.107D+00 Coeff-Com: 0.324D+00 0.554D+00 Coeff: 0.288D-02-0.544D-02-0.193D-02 0.318D-02 0.159D-01 0.107D+00 Coeff: 0.324D+00 0.554D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=3.53D-06 DE=-1.08D-09 OVMax= 9.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.82D-08 CP: 1.00D+00 2.19D+00 5.71D-01 7.41D-01 7.37D-01 CP: 7.41D-01 8.01D-01 6.13D-01 E= -1706.30576271588 Delta-E= 0.000000002289 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576271817 IErMin= 9 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 7.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-03-0.167D-02-0.155D-02-0.337D-02-0.233D-02 0.320D-01 Coeff-Com: 0.145D+00 0.343D+00 0.488D+00 Coeff: 0.893D-03-0.167D-02-0.155D-02-0.337D-02-0.233D-02 0.320D-01 Coeff: 0.145D+00 0.343D+00 0.488D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=1.32D-06 DE= 2.29D-09 OVMax= 3.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 2.19D+00 5.71D-01 7.41D-01 7.41D-01 CP: 7.43D-01 8.02D-01 7.02D-01 7.45D-01 E= -1706.30576271737 Delta-E= -0.000000001492 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30576271817 IErMin=10 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 9.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.220D-03-0.456D-03-0.282D-02-0.483D-02-0.577D-02 Coeff-Com: 0.115D-01 0.727D-01 0.259D+00 0.670D+00 Coeff: -0.110D-03 0.220D-03-0.456D-03-0.282D-02-0.483D-02-0.577D-02 Coeff: 0.115D-01 0.727D-01 0.259D+00 0.670D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.80D-07 DE=-1.49D-09 OVMax= 1.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.24D-09 CP: 1.00D+00 2.19D+00 5.71D-01 7.40D-01 7.42D-01 CP: 7.46D-01 8.20D-01 7.10D-01 7.84D-01 9.25D-01 E= -1706.30576271808 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.30576271817 IErMin=11 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 9.31D-14 BMatP= 8.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.259D-03-0.111D-03-0.113D-02-0.239D-02-0.513D-02 Coeff-Com: -0.587D-02 0.567D-02 0.928D-01 0.333D+00 0.583D+00 Coeff: -0.135D-03 0.259D-03-0.111D-03-0.113D-02-0.239D-02-0.513D-02 Coeff: -0.587D-02 0.567D-02 0.928D-01 0.333D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=1.88D-07 DE=-7.08D-10 OVMax= 4.60D-07 SCF Done: E(RB+HF-LYP) = -1706.30576272 A.U. after 11 cycles Convg = 0.4056D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864798755050D+02 PE=-1.014474080073D+04 EE= 4.434381270248D+03 Leave Link 502 at Fri Jul 18 02:57:47 2008, MaxMem= 1009254400 cpu: 1717.3 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 02:58:21 2008, MaxMem= 1009254400 cpu: 92.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 02:58:32 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:01:09 2008, MaxMem= 1009254400 cpu: 583.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02180737D+00-8.68091014D-02 1.56343665D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000029118 -0.000004582 0.000015803 2 7 -0.000019834 0.000007858 -0.000116594 3 6 0.000050824 -0.000003748 0.000093719 4 6 -0.000056581 -0.000005661 0.000086565 5 6 0.000010387 -0.000002258 -0.000046450 6 6 -0.000014016 -0.000001631 -0.000048905 7 6 -0.000003689 0.000000501 0.000049002 8 1 -0.000008997 0.000002726 0.000000659 9 1 0.000007053 0.000003391 -0.000001839 10 1 -0.000006999 0.000000224 0.000002015 11 1 0.000001234 -0.000000533 -0.000000782 12 1 -0.000003778 -0.000000995 -0.000009944 13 47 0.000035310 -0.000043269 -0.000060639 14 47 -0.000061149 0.000025207 0.000016522 15 47 -0.000004772 -0.000011553 -0.000005520 16 47 -0.000010619 -0.000002008 0.000010052 17 47 0.000052775 0.000025312 0.000025407 18 47 0.000011334 0.000003897 -0.000008559 19 47 -0.000009024 -0.000004954 -0.000012655 20 47 0.000007860 0.000014750 -0.000010259 21 47 -0.000006437 -0.000002675 0.000022402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116594 RMS 0.000031424 Leave Link 716 at Fri Jul 18 03:01:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070057 RMS 0.000010487 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 56 Trust test=-3.47D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95230. Iteration 1 RMS(Cart)= 0.00632565 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49652 0.00001 0.00026 0.00000 0.00026 4.49677 R2 5.53208 0.00001 0.00047 0.00000 0.00047 5.53255 R3 5.53142 0.00000 -0.00214 0.00000 -0.00214 5.52928 R4 5.52662 0.00001 -0.00106 0.00000 -0.00106 5.52556 R5 5.52578 0.00001 0.00391 0.00000 0.00391 5.52968 R6 2.56972 0.00007 0.00014 0.00000 0.00014 2.56985 R7 2.56966 0.00007 0.00016 0.00000 0.00016 2.56982 R8 2.65557 -0.00003 -0.00003 0.00000 -0.00003 2.65554 R9 2.05185 -0.00001 -0.00002 0.00000 -0.00002 2.05183 R10 2.65576 -0.00003 -0.00010 0.00000 -0.00010 2.65566 R11 2.05181 -0.00001 0.00000 0.00000 0.00000 2.05181 R12 2.66037 0.00002 0.00002 0.00000 0.00002 2.66039 R13 2.05131 0.00000 -0.00001 0.00000 -0.00001 2.05130 R14 2.66034 0.00002 0.00003 0.00000 0.00003 2.66037 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R16 2.05337 -0.00001 -0.00003 0.00000 -0.00003 2.05334 R17 5.67180 0.00003 0.00275 0.00000 0.00275 5.67454 R18 5.67447 0.00001 0.00114 0.00000 0.00114 5.67562 R19 5.67289 0.00000 0.00205 0.00000 0.00205 5.67494 R20 5.66978 0.00002 0.00445 0.00000 0.00445 5.67423 R21 5.26122 -0.00001 -0.00086 0.00000 -0.00086 5.26035 R22 7.97327 -0.00001 0.01479 0.00000 0.01479 7.98806 R23 5.26078 0.00001 0.00064 0.00000 0.00064 5.26142 R24 8.01996 0.00002 -0.00528 0.00000 -0.00528 8.01467 R25 5.25360 0.00001 -0.00016 0.00000 -0.00016 5.25345 R26 5.48468 0.00002 0.00299 0.00000 0.00299 5.48767 R27 5.40400 0.00001 0.00010 0.00000 0.00010 5.40410 R28 5.30433 0.00000 -0.00002 0.00000 -0.00002 5.30430 R29 5.48685 -0.00001 -0.00273 0.00000 -0.00273 5.48412 R30 5.40417 0.00001 0.00108 0.00000 0.00108 5.40524 R31 5.30461 -0.00001 0.00057 0.00000 0.00057 5.30518 R32 5.25163 0.00001 0.00046 0.00000 0.00046 5.25209 R33 5.40601 0.00000 0.00002 0.00000 0.00002 5.40603 R34 5.30590 0.00000 -0.00007 0.00000 -0.00007 5.30583 R35 5.30561 0.00000 -0.00034 0.00000 -0.00034 5.30527 R36 5.40553 0.00001 -0.00082 0.00000 -0.00082 5.40471 A1 2.37062 0.00000 0.00219 0.00000 0.00220 2.37282 A2 2.37363 0.00000 0.00768 0.00000 0.00768 2.38131 A3 2.39815 0.00000 -0.00195 0.00000 -0.00195 2.39620 A4 2.39516 0.00000 -0.00766 0.00000 -0.00766 2.38750 A5 1.51430 0.00000 -0.00014 0.00000 -0.00014 1.51416 A6 1.51420 0.00000 0.00004 0.00000 0.00004 1.51424 A7 2.10454 0.00003 0.00013 0.00000 0.00013 2.10467 A8 2.10469 0.00001 0.00004 0.00000 0.00004 2.10473 A9 2.07396 -0.00004 -0.00017 0.00000 -0.00017 2.07379 A10 2.13448 0.00001 0.00005 0.00000 0.00005 2.13453 A11 2.03185 -0.00001 -0.00003 0.00000 -0.00003 2.03182 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11683 A13 2.13437 0.00001 0.00010 0.00000 0.00010 2.13446 A14 2.03202 -0.00001 -0.00009 0.00000 -0.00009 2.03193 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07395 0.00001 0.00006 0.00000 0.00006 2.07402 A17 2.09153 0.00000 -0.00002 0.00000 -0.00002 2.09151 A18 2.11770 -0.00001 -0.00005 0.00000 -0.00005 2.11766 A19 2.07400 0.00001 0.00004 0.00000 0.00004 2.07405 A20 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A21 2.11768 -0.00001 -0.00004 0.00000 -0.00004 2.11764 A22 2.07560 -0.00001 -0.00007 0.00000 -0.00007 2.07553 A23 2.10375 0.00000 0.00005 0.00000 0.00005 2.10380 A24 2.10383 0.00000 0.00002 0.00000 0.00002 2.10385 A25 1.46717 0.00000 -0.00099 0.00000 -0.00099 1.46618 A26 1.99334 0.00000 -0.00022 0.00000 -0.00022 1.99312 A27 1.70463 0.00000 -0.00248 0.00000 -0.00248 1.70215 A28 1.46690 0.00000 -0.00056 0.00000 -0.00056 1.46634 A29 1.70450 0.00000 -0.00295 0.00000 -0.00295 1.70155 A30 1.99364 0.00000 -0.00078 0.00000 -0.00078 1.99286 A31 1.99412 0.00000 -0.00129 0.00000 -0.00129 1.99283 A32 1.69710 -0.00001 0.00010 0.00000 0.00010 1.69720 A33 1.99381 0.00000 -0.00063 0.00000 -0.00063 1.99318 A34 1.69707 0.00000 0.00077 0.00000 0.00077 1.69784 A35 1.54263 0.00000 -0.00094 0.00000 -0.00094 1.54170 A36 3.00292 0.00000 -0.00116 0.00000 -0.00116 3.00175 A37 1.54105 0.00000 0.00024 0.00000 0.00024 1.54129 A38 1.54255 0.00000 -0.00057 0.00000 -0.00057 1.54198 A39 2.28110 0.00000 -0.00189 0.00000 -0.00189 2.27920 A40 1.54135 0.00000 0.00005 0.00000 0.00005 1.54140 A41 1.65044 0.00000 0.00035 0.00000 0.00035 1.65080 A42 2.08953 0.00000 -0.00004 0.00000 -0.00004 2.08949 A43 1.87979 0.00000 0.00078 0.00000 0.00078 1.88057 A44 1.57063 0.00000 -0.00018 0.00000 -0.00018 1.57045 A45 2.07783 -0.00001 -0.00029 0.00000 -0.00029 2.07754 A46 2.59481 0.00000 -0.00075 0.00000 -0.00075 2.59406 A47 2.16661 0.00000 -0.00155 0.00000 -0.00155 2.16506 A48 1.65004 0.00000 0.00117 0.00000 0.00117 1.65121 A49 2.08942 0.00000 0.00047 0.00000 0.00047 2.08989 A50 1.87989 0.00000 0.00130 0.00000 0.00130 1.88119 A51 1.57060 0.00000 0.00029 0.00000 0.00029 1.57089 A52 2.07673 0.00000 0.00006 0.00000 0.00006 2.07679 A53 2.59465 0.00000 -0.00043 0.00000 -0.00043 2.59422 A54 2.16600 0.00000 -0.00208 0.00000 -0.00208 2.16392 A55 1.65127 0.00000 0.00078 0.00000 0.00078 1.65206 A56 2.09036 0.00000 0.00046 0.00000 0.00046 2.09082 A57 1.88837 0.00000 -0.00180 0.00000 -0.00180 1.88657 A58 1.57058 0.00000 0.00080 0.00000 0.00080 1.57138 A59 2.58959 0.00000 0.00213 0.00000 0.00213 2.59172 A60 2.07664 0.00000 0.00030 0.00000 0.00030 2.07694 A61 2.15235 0.00000 0.00303 0.00000 0.00304 2.15539 A62 1.65204 0.00000 -0.00064 0.00000 -0.00064 1.65140 A63 1.88866 0.00000 -0.00301 0.00000 -0.00301 1.88565 A64 2.09104 0.00000 -0.00084 0.00000 -0.00084 2.09020 A65 1.57137 0.00000 -0.00091 0.00000 -0.00091 1.57046 A66 2.59038 -0.00001 0.00066 0.00000 0.00066 2.59104 A67 2.07799 0.00000 -0.00046 0.00000 -0.00046 2.07754 A68 2.15239 0.00000 0.00438 0.00000 0.00438 2.15677 D1 -2.38869 -0.00001 0.00272 0.00000 0.00272 -2.38597 D2 0.75064 0.00000 0.00383 0.00000 0.00383 0.75446 D3 2.39212 0.00000 -0.00709 0.00000 -0.00709 2.38503 D4 -0.75174 0.00000 -0.00598 0.00000 -0.00598 -0.75772 D5 0.77466 0.00000 -0.01326 0.00000 -0.01326 0.76141 D6 -2.36920 0.00001 -0.01215 0.00000 -0.01215 -2.38134 D7 -0.77865 0.00000 -0.00275 0.00000 -0.00275 -0.78140 D8 2.36067 0.00000 -0.00164 0.00000 -0.00164 2.35904 D9 -3.12767 0.00001 -0.01038 0.00000 -0.01038 -3.13805 D10 2.21505 0.00001 -0.01042 0.00000 -0.01042 2.20463 D11 -1.46099 0.00001 -0.01224 0.00000 -0.01224 -1.47323 D12 -0.00083 0.00000 0.00044 0.00000 0.00044 -0.00039 D13 -0.94130 0.00000 0.00040 0.00000 0.00040 -0.94090 D14 1.66585 0.00000 -0.00142 0.00000 -0.00142 1.66443 D15 3.12232 0.00000 0.00250 0.00000 0.00250 3.12482 D16 -2.22087 0.00000 0.00263 0.00000 0.00263 -2.21824 D17 1.45638 -0.00001 0.00381 0.00000 0.00381 1.46020 D18 0.00057 0.00000 -0.00032 0.00000 -0.00032 0.00025 D19 0.94057 0.00000 -0.00018 0.00000 -0.00018 0.94038 D20 -1.66537 0.00000 0.00100 0.00000 0.00100 -1.66437 D21 3.12723 -0.00001 0.01071 0.00000 0.01072 3.13795 D22 2.18673 -0.00001 0.01083 0.00000 0.01083 2.19756 D23 -1.50173 -0.00001 0.01452 0.00000 0.01452 -1.48721 D24 0.00083 0.00000 -0.00044 0.00000 -0.00044 0.00039 D25 -0.93967 0.00000 -0.00033 0.00000 -0.00033 -0.94000 D26 1.65504 0.00000 0.00336 0.00000 0.00336 1.65841 D27 -3.12186 0.00000 -0.00284 0.00000 -0.00284 -3.12471 D28 1.50610 0.00001 -0.00559 0.00000 -0.00559 1.50052 D29 -2.18074 0.00000 -0.00331 0.00000 -0.00331 -2.18405 D30 -0.00057 0.00000 0.00032 0.00000 0.00032 -0.00025 D31 -1.65579 0.00001 -0.00243 0.00000 -0.00243 -1.65822 D32 0.94055 0.00000 -0.00015 0.00000 -0.00015 0.94040 D33 3.13933 0.00000 0.00114 0.00000 0.00114 3.14047 D34 -0.00226 0.00000 0.00120 0.00000 0.00120 -0.00107 D35 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 D36 3.14156 0.00000 0.00011 0.00000 0.00011 -3.14152 D37 -3.13932 0.00000 -0.00114 0.00000 -0.00114 -3.14046 D38 0.00228 0.00000 -0.00120 0.00000 -0.00120 0.00108 D39 0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00001 D40 -3.14154 0.00000 -0.00011 0.00000 -0.00011 3.14153 D41 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D42 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D43 3.14158 0.00000 -0.00007 0.00000 -0.00007 3.14152 D44 0.00000 0.00000 -0.00005 0.00000 -0.00005 -0.00005 D45 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D47 3.14158 0.00000 0.00007 0.00000 0.00007 -3.14154 D48 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 D49 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D50 -3.14154 0.00000 -0.00003 0.00000 -0.00003 -3.14156 D51 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14157 D52 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 D53 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D54 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D55 3.14159 0.00000 0.00005 0.00000 0.00005 -3.14155 D56 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 D57 0.00081 0.00000 -0.00043 0.00000 -0.00043 0.00038 D58 0.91234 0.00000 -0.00115 0.00000 -0.00115 0.91118 D59 -0.68785 0.00000 0.00104 0.00000 0.00104 -0.68681 D60 -0.00056 0.00000 0.00031 0.00000 0.00031 -0.00025 D61 0.68796 0.00000 -0.00089 0.00000 -0.00089 0.68708 D62 -0.91212 0.00000 0.00120 0.00000 0.00120 -0.91092 D63 -0.00081 0.00000 0.00043 0.00000 0.00043 -0.00038 D64 0.91004 0.00000 -0.00002 0.00000 -0.00002 0.91002 D65 -0.68543 0.00000 0.00006 0.00000 0.00006 -0.68537 D66 0.00056 0.00000 -0.00031 0.00000 -0.00031 0.00025 D67 -0.90989 0.00000 -0.00046 0.00000 -0.00045 -0.91034 D68 0.68518 0.00000 0.00007 0.00000 0.00007 0.68525 D69 -0.00013 0.00000 0.00019 0.00000 0.00019 0.00006 D70 -0.95210 0.00000 -0.00021 0.00000 -0.00021 -0.95231 D71 0.95161 0.00000 -0.00043 0.00000 -0.00043 0.95117 D72 -0.00036 0.00000 -0.00083 0.00000 -0.00083 -0.00119 D73 0.00013 0.00000 -0.00020 0.00000 -0.00020 -0.00006 D74 0.33651 0.00000 -0.00798 0.00000 -0.00798 0.32853 D75 -0.30896 0.00001 -0.00385 0.00000 -0.00385 -0.31281 D76 0.02742 0.00001 -0.01163 0.00000 -0.01163 0.01578 D77 0.00013 0.00000 -0.00020 0.00000 -0.00020 -0.00006 D78 -0.33556 -0.00001 0.00646 0.00000 0.00646 -0.32909 D79 0.30935 0.00000 0.00327 0.00000 0.00327 0.31262 D80 -0.02634 -0.00001 0.00992 0.00000 0.00992 -0.01641 D81 -0.00013 0.00000 0.00019 0.00000 0.00019 0.00006 D82 -0.95172 0.00000 0.00089 0.00000 0.00089 -0.95084 D83 0.95116 0.00000 0.00124 0.00000 0.00124 0.95240 D84 -0.00043 0.00001 0.00194 0.00000 0.00194 0.00151 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.043472 0.001800 NO RMS Displacement 0.006329 0.001200 NO Predicted change in Energy=-4.557321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:01:31 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017552 0.003175 -0.257305 2 7 0 0.005731 -0.008916 2.122223 3 6 0 1.172929 -0.006211 2.820071 4 6 0 -1.168293 -0.017295 2.808444 5 6 0 1.207904 -0.011789 4.224878 6 6 0 -1.217054 -0.023262 4.212900 7 6 0 -0.008100 -0.020463 4.934251 8 1 0 2.086497 0.000596 2.233329 9 1 0 -2.076070 -0.019127 2.212767 10 1 0 2.162675 -0.009344 4.741327 11 1 0 -2.176853 -0.029853 4.719903 12 1 0 -0.013419 -0.024905 6.020811 13 47 0 -0.005289 0.052282 -4.615129 14 47 0 -1.460936 1.401783 -2.361916 15 47 0 -1.430788 -1.377896 -2.391843 16 47 0 1.471081 -1.346549 -2.405625 17 47 0 1.442819 1.432433 -2.375885 18 47 0 0.024724 -2.726433 -4.452046 19 47 0 3.847519 0.072751 -2.876211 20 47 0 -0.033976 2.827181 -4.389247 21 47 0 -3.844962 -0.008894 -2.814906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379589 0.000000 3 C 3.287131 1.359908 0.000000 4 C 3.287166 1.359890 2.341277 0.000000 5 C 4.637578 2.422062 1.405254 2.766338 0.000000 6 C 4.637638 2.422053 2.766276 1.405316 2.425015 7 C 5.191673 2.812085 2.421732 2.421800 1.407817 8 H 3.237870 2.083753 1.085781 3.305259 2.176775 9 H 3.238056 2.083794 3.305296 1.085769 3.851380 10 H 5.439488 3.392950 2.161210 3.851161 1.085501 11 H 5.439587 3.392941 3.851099 2.161256 3.420812 12 H 6.278255 3.898667 3.413577 3.413663 2.171906 13 Ag 4.358160 6.737639 7.528202 7.514443 8.923098 14 Ag 2.927698 4.924296 5.981027 5.369548 7.246154 15 Ag 2.925970 4.930973 5.985392 5.381740 7.253272 16 Ag 2.924001 4.943473 5.403082 5.993306 6.768635 17 Ag 2.926183 4.937174 5.398194 5.983049 6.760994 18 Ag 5.004665 7.113810 7.848674 7.840755 9.168328 19 Ag 4.640276 6.304788 6.293433 7.581674 7.576291 20 Ag 5.005058 7.102413 7.839579 7.822050 9.154516 21 Ag 4.632545 6.261236 7.545343 6.227896 8.665450 6 7 8 9 10 6 C 0.000000 7 C 1.407809 0.000000 8 H 3.851328 3.418006 0.000000 9 H 2.176800 3.418037 4.162665 0.000000 10 H 3.420818 2.179359 2.509174 4.935653 0.000000 11 H 1.085499 2.179341 4.935599 2.509184 4.339629 12 H 2.171930 1.086582 4.330741 4.330792 2.524422 13 Ag 8.911127 9.549658 7.160978 7.135362 9.604537 14 Ag 6.731898 7.574138 5.971925 4.829606 8.098018 15 Ag 6.745618 7.585402 5.971913 4.844077 8.103581 16 Ag 7.265125 7.603963 4.869643 5.972761 7.303789 17 Ag 7.253004 7.593033 4.869223 5.961990 7.297370 18 Ag 9.161356 9.768620 7.508784 7.494170 9.821992 19 Ag 8.712900 8.710786 5.404979 7.809932 7.802072 20 Ag 9.139018 9.748711 7.506297 7.473835 9.810124 21 Ag 7.503077 8.647027 7.788900 5.329782 9.653411 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.584637 10.636223 0.000000 14 Ag 7.260460 8.625593 3.002837 0.000000 15 Ag 7.276728 8.637840 3.003407 2.780004 0.000000 16 Ag 8.112599 8.657673 3.003049 4.018950 2.902070 17 Ag 8.098797 8.645748 3.002674 2.903950 4.019430 18 Ag 9.810359 10.815750 2.783658 4.859835 2.860332 19 Ag 9.695594 9.699143 4.227101 5.496410 5.495408 20 Ag 9.784231 10.793708 2.784225 2.859728 4.860388 21 Ag 7.717278 9.630726 4.241183 2.806917 2.807381 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779285 0.000000 18 Ag 2.860746 4.859796 0.000000 19 Ag 2.807726 2.807427 4.993241 0.000000 20 Ag 4.860038 2.860047 5.554279 4.994213 0.000000 21 Ag 5.497012 5.498253 5.003970 7.693158 5.004546 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108163 -0.055111 -0.012559 2 7 0 -4.487513 -0.088610 -0.009309 3 6 0 -5.162990 -1.268890 -0.014047 4 6 0 -5.195992 1.072120 -0.001324 5 6 0 -6.566883 -1.330627 -0.010996 6 6 0 -6.601131 1.094111 0.002189 7 6 0 -7.299310 -0.128365 -0.002730 8 1 0 -4.558936 -2.171110 -0.020312 9 1 0 -4.617723 1.991079 0.002294 10 1 0 -7.065042 -2.295062 -0.014987 11 1 0 -7.126339 2.044070 0.008632 12 1 0 -8.385780 -0.143751 -0.000167 13 47 0 2.248666 0.050446 0.008906 14 47 0 -0.022899 1.449129 1.387568 15 47 0 -0.010719 1.447568 -1.392409 16 47 0 0.058489 -1.453677 -1.390751 17 47 0 0.046528 -1.453991 1.388508 18 47 0 2.067879 0.045326 -2.768871 19 47 0 0.583555 -3.834876 0.001196 20 47 0 2.040568 0.046852 2.785341 21 47 0 0.375336 3.855463 -0.001586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762850 0.0696398 0.0565812 Leave Link 202 at Fri Jul 18 03:01:42 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2844117418 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 Fri Jul 18 03:01:53 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 03:02:19 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:02:30 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5526108658 Leave Link 401 at Fri Jul 18 03:02:58 2008, MaxMem= 1009254400 cpu: 68.2 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30541956452 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30541956452 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-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= 0.062 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=1.51D-04 MaxDP=3.16D-03 OVMax= 3.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.57D-05 CP: 1.00D+00 E= -1706.30558443597 Delta-E= -0.000164871451 Rises=F Damp=T DIIS: error= 5.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30558443597 IErMin= 2 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.211D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.11D-05 MaxDP=1.79D-03 DE=-1.65D-04 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 2.17D+00 E= -1706.30576316216 Delta-E= -0.000178726188 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576316216 IErMin= 3 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.648D+00 0.122D+01 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.122D+01 0.430D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.19D-04 DE=-1.79D-04 OVMax= 8.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 2.19D+00 5.07D-01 E= -1706.30576588338 Delta-E= -0.000002721226 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576588338 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D+00 0.435D+00 0.239D+00 0.558D+00 Coeff: -0.233D+00 0.435D+00 0.239D+00 0.558D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.38D-04 DE=-2.72D-06 OVMax= 3.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 2.19D+00 5.76D-01 6.36D-01 E= -1706.30576606308 Delta-E= -0.000000179694 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576606308 IErMin= 5 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.301D-01 0.744D-01 0.368D+00 0.545D+00 Coeff: -0.169D-01 0.301D-01 0.744D-01 0.368D+00 0.545D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=6.95D-05 DE=-1.80D-07 OVMax= 1.20D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.61D-07 CP: 1.00D+00 2.19D+00 5.55D-01 7.47D-01 7.02D-01 E= -1706.30576611172 Delta-E= -0.000000048640 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576611172 IErMin= 6 ErrMin= 5.38D-06 ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.203D-01 0.220D-01 0.158D+00 0.314D+00 0.516D+00 Coeff: 0.104D-01-0.203D-01 0.220D-01 0.158D+00 0.314D+00 0.516D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=1.60D-05 DE=-4.86D-08 OVMax= 2.96D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 2.19D+00 5.66D-01 7.47D-01 7.36D-01 CP: 6.91D-01 E= -1706.30576611542 Delta-E= -0.000000003704 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576611542 IErMin= 7 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-02-0.152D-01 0.270D-02 0.449D-01 0.112D+00 0.314D+00 Coeff-Com: 0.534D+00 Coeff: 0.794D-02-0.152D-01 0.270D-02 0.449D-01 0.112D+00 0.314D+00 Coeff: 0.534D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=5.84D-06 DE=-3.70D-09 OVMax= 1.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 2.19D+00 5.70D-01 7.46D-01 7.32D-01 CP: 7.29D-01 7.43D-01 E= -1706.30576611495 Delta-E= 0.000000000474 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576611542 IErMin= 8 ErrMin= 5.28D-07 ErrMax= 5.28D-07 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.521D-02-0.188D-02 0.275D-02 0.147D-01 0.989D-01 Coeff-Com: 0.317D+00 0.571D+00 Coeff: 0.276D-02-0.521D-02-0.188D-02 0.275D-02 0.147D-01 0.989D-01 Coeff: 0.317D+00 0.571D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=3.64D-06 DE= 4.74D-10 OVMax= 1.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 2.19D+00 5.67D-01 7.51D-01 7.35D-01 CP: 7.46D-01 8.14D-01 6.07D-01 E= -1706.30576611547 Delta-E= -0.000000000527 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576611547 IErMin= 9 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 6.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-03-0.155D-02-0.154D-02-0.383D-02-0.299D-02 0.282D-01 Coeff-Com: 0.142D+00 0.362D+00 0.477D+00 Coeff: 0.831D-03-0.155D-02-0.154D-02-0.383D-02-0.299D-02 0.282D-01 Coeff: 0.142D+00 0.362D+00 0.477D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.33D-06 DE=-5.27D-10 OVMax= 3.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 2.19D+00 5.68D-01 7.50D-01 7.39D-01 CP: 7.48D-01 8.11D-01 7.02D-01 7.30D-01 E= -1706.30576611570 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576611570 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 6.70D-13 BMatP= 9.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.241D-03-0.442D-03-0.295D-02-0.494D-02-0.624D-02 Coeff-Com: 0.949D-02 0.788D-01 0.241D+00 0.685D+00 Coeff: -0.121D-03 0.241D-03-0.442D-03-0.295D-02-0.494D-02-0.624D-02 Coeff: 0.949D-02 0.788D-01 0.241D+00 0.685D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=2.85D-07 DE=-2.26D-10 OVMax= 1.17D-06 SCF Done: E(RB+HF-LYP) = -1706.30576612 A.U. after 10 cycles Convg = 0.9938D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864795140579D+02 PE=-1.014416302558D+04 EE= 4.434093333667D+03 Leave Link 502 at Fri Jul 18 03:09:46 2008, MaxMem= 1009254400 cpu: 1586.0 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:10:20 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:10:30 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:13:06 2008, MaxMem= 1009254400 cpu: 580.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.02188586D+00-5.21646729D-02 1.90028395D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000019708 0.000041628 0.000004263 2 7 -0.000013762 -0.000014268 -0.000029068 3 6 0.000011029 0.000001530 0.000023350 4 6 -0.000012892 -0.000001684 0.000021596 5 6 0.000000790 0.000000530 -0.000011513 6 6 -0.000003901 0.000000489 -0.000012352 7 6 -0.000002070 -0.000000195 0.000012522 8 1 -0.000002883 -0.000001255 0.000000660 9 1 0.000001427 -0.000001441 -0.000000977 10 1 -0.000002735 -0.000000294 0.000001234 11 1 -0.000000928 -0.000000603 -0.000000667 12 1 -0.000002400 -0.000000688 -0.000002552 13 47 0.000021250 0.000001856 0.000013450 14 47 -0.000001018 -0.000014086 -0.000006079 15 47 -0.000024669 0.000003491 -0.000012502 16 47 0.000020203 0.000002835 -0.000004506 17 47 -0.000005581 -0.000023675 0.000005051 18 47 0.000003643 0.000000505 -0.000004628 19 47 -0.000015859 0.000004185 -0.000005560 20 47 0.000004068 0.000000162 -0.000004219 21 47 0.000006581 0.000000978 0.000012498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041628 RMS 0.000011586 Leave Link 716 at Fri Jul 18 03:13:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016346 RMS 0.000003512 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 56 Eigenvalues --- 0.00007 0.00018 0.00050 0.00195 0.00374 Eigenvalues --- 0.00773 0.00862 0.01202 0.01620 0.01800 Eigenvalues --- 0.01902 0.02000 0.02001 0.02004 0.02042 Eigenvalues --- 0.02065 0.02140 0.02161 0.02484 0.02729 Eigenvalues --- 0.02955 0.03145 0.03207 0.03555 0.04047 Eigenvalues --- 0.04978 0.05798 0.06022 0.06554 0.06943 Eigenvalues --- 0.07166 0.07748 0.08541 0.08724 0.09327 Eigenvalues --- 0.10430 0.12612 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.16381 0.22000 0.22124 0.24932 Eigenvalues --- 0.26081 0.35039 0.35084 0.35201 0.35233 Eigenvalues --- 0.36313 0.40794 0.42331 0.44570 0.46493 Eigenvalues --- 0.53633 0.679471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75826048D-07. Quartic linear search produced a step of -0.93715. Iteration 1 RMS(Cart)= 0.00619327 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49677 0.00000 0.00001 0.00022 0.00023 4.49700 R2 5.53255 -0.00001 0.00002 -0.00111 -0.00109 5.53146 R3 5.52928 0.00001 -0.00010 0.00071 0.00061 5.52989 R4 5.52556 0.00001 -0.00005 0.00108 0.00103 5.52659 R5 5.52968 -0.00001 0.00018 0.00079 0.00098 5.53066 R6 2.56985 0.00002 0.00001 0.00014 0.00015 2.57000 R7 2.56982 0.00002 0.00001 0.00015 0.00015 2.56997 R8 2.65554 -0.00001 0.00000 -0.00005 -0.00005 2.65549 R9 2.05183 0.00000 0.00000 -0.00002 -0.00002 2.05181 R10 2.65566 -0.00001 0.00000 -0.00008 -0.00008 2.65558 R11 2.05181 0.00000 0.00000 -0.00001 -0.00001 2.05180 R12 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R13 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66037 0.00000 0.00000 0.00003 0.00003 2.66040 R15 2.05130 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05334 0.00000 0.00000 -0.00003 -0.00003 2.05332 R17 5.67454 0.00000 0.00013 0.00122 0.00135 5.67589 R18 5.67562 0.00000 0.00005 0.00047 0.00052 5.67613 R19 5.67494 0.00000 0.00010 0.00039 0.00049 5.67543 R20 5.67423 -0.00001 0.00021 0.00207 0.00228 5.67651 R21 5.26035 0.00000 -0.00004 -0.00017 -0.00021 5.26014 R22 7.98806 -0.00001 0.00069 0.00841 0.00910 7.99716 R23 5.26142 0.00000 0.00003 -0.00016 -0.00013 5.26129 R24 8.01467 0.00001 -0.00025 -0.00034 -0.00058 8.01409 R25 5.25345 0.00000 -0.00001 -0.00030 -0.00031 5.25314 R26 5.48767 0.00000 0.00014 0.00056 0.00070 5.48837 R27 5.40410 0.00000 0.00000 0.00053 0.00054 5.40464 R28 5.30430 -0.00001 0.00000 -0.00003 -0.00003 5.30428 R29 5.48412 0.00001 -0.00013 0.00040 0.00028 5.48439 R30 5.40524 0.00000 0.00005 0.00045 0.00050 5.40575 R31 5.30518 -0.00001 0.00003 -0.00021 -0.00019 5.30499 R32 5.25209 -0.00001 0.00002 -0.00007 -0.00006 5.25203 R33 5.40603 0.00000 0.00000 -0.00025 -0.00025 5.40578 R34 5.30583 0.00000 0.00000 -0.00046 -0.00046 5.30537 R35 5.30527 -0.00001 -0.00002 -0.00019 -0.00020 5.30507 R36 5.40471 0.00000 -0.00004 -0.00002 -0.00005 5.40465 A1 2.37282 0.00000 0.00010 0.00364 0.00374 2.37656 A2 2.38131 0.00000 0.00036 0.00105 0.00140 2.38271 A3 2.39620 0.00000 -0.00009 -0.00347 -0.00356 2.39264 A4 2.38750 0.00001 -0.00036 -0.00098 -0.00135 2.38615 A5 1.51416 0.00000 -0.00001 -0.00017 -0.00017 1.51398 A6 1.51424 0.00000 0.00000 0.00002 0.00003 1.51426 A7 2.10467 0.00000 0.00001 0.00007 0.00007 2.10474 A8 2.10473 0.00001 0.00000 0.00011 0.00011 2.10484 A9 2.07379 -0.00001 -0.00001 -0.00017 -0.00018 2.07360 A10 2.13453 0.00000 0.00000 0.00006 0.00007 2.13460 A11 2.03182 0.00000 0.00000 -0.00006 -0.00006 2.03176 A12 2.11683 0.00000 0.00000 0.00000 0.00000 2.11682 A13 2.13446 0.00000 0.00000 0.00008 0.00009 2.13455 A14 2.03193 0.00000 0.00000 -0.00008 -0.00009 2.03184 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07402 0.00000 0.00000 0.00005 0.00006 2.07407 A17 2.09151 0.00000 0.00000 -0.00002 -0.00002 2.09150 A18 2.11766 0.00000 0.00000 -0.00004 -0.00004 2.11762 A19 2.07405 0.00000 0.00000 0.00005 0.00005 2.07409 A20 2.09150 0.00000 0.00000 -0.00001 -0.00001 2.09149 A21 2.11764 0.00000 0.00000 -0.00004 -0.00004 2.11761 A22 2.07553 0.00000 0.00000 -0.00007 -0.00008 2.07545 A23 2.10380 0.00000 0.00000 0.00004 0.00005 2.10385 A24 2.10385 0.00000 0.00000 0.00003 0.00003 2.10389 A25 1.46618 0.00000 -0.00005 -0.00042 -0.00047 1.46571 A26 1.99312 0.00000 -0.00001 -0.00018 -0.00019 1.99293 A27 1.70215 0.00000 -0.00012 -0.00153 -0.00165 1.70051 A28 1.46634 0.00000 -0.00003 -0.00013 -0.00016 1.46617 A29 1.70155 0.00000 -0.00014 -0.00133 -0.00147 1.70009 A30 1.99286 0.00000 -0.00004 -0.00023 -0.00027 1.99259 A31 1.99283 0.00000 -0.00006 -0.00047 -0.00053 1.99230 A32 1.69720 0.00000 0.00000 -0.00003 -0.00002 1.69718 A33 1.99318 0.00000 -0.00003 -0.00032 -0.00035 1.99283 A34 1.69784 0.00000 0.00004 -0.00008 -0.00005 1.69780 A35 1.54170 0.00000 -0.00004 -0.00036 -0.00041 1.54129 A36 3.00175 0.00000 -0.00005 -0.00043 -0.00048 3.00127 A37 1.54129 0.00000 0.00001 0.00019 0.00020 1.54149 A38 1.54198 0.00000 -0.00003 -0.00032 -0.00035 1.54164 A39 2.27920 0.00000 -0.00009 -0.00149 -0.00158 2.27762 A40 1.54140 0.00000 0.00000 -0.00006 -0.00005 1.54135 A41 1.65080 0.00000 0.00002 0.00042 0.00044 1.65123 A42 2.08949 0.00000 0.00000 0.00011 0.00011 2.08959 A43 1.88057 0.00000 0.00004 0.00028 0.00032 1.88089 A44 1.57045 0.00000 -0.00001 0.00025 0.00024 1.57069 A45 2.07754 0.00000 -0.00001 -0.00023 -0.00024 2.07730 A46 2.59406 0.00000 -0.00004 0.00013 0.00009 2.59415 A47 2.16506 0.00000 -0.00007 -0.00042 -0.00049 2.16457 A48 1.65121 0.00000 0.00005 0.00022 0.00028 1.65149 A49 2.08989 0.00000 0.00002 -0.00003 -0.00001 2.08988 A50 1.88119 0.00000 0.00006 -0.00014 -0.00008 1.88111 A51 1.57089 0.00000 0.00001 -0.00020 -0.00019 1.57070 A52 2.07679 0.00000 0.00000 0.00009 0.00009 2.07688 A53 2.59422 0.00000 -0.00002 -0.00022 -0.00024 2.59398 A54 2.16392 0.00000 -0.00010 0.00010 0.00000 2.16392 A55 1.65206 0.00000 0.00004 0.00016 0.00020 1.65226 A56 2.09082 0.00000 0.00002 0.00007 0.00009 2.09091 A57 1.88657 0.00000 -0.00008 -0.00144 -0.00153 1.88504 A58 1.57138 0.00000 0.00004 0.00023 0.00027 1.57165 A59 2.59172 0.00000 0.00010 0.00114 0.00123 2.59295 A60 2.07694 0.00000 0.00001 0.00035 0.00037 2.07731 A61 2.15539 0.00000 0.00014 0.00233 0.00247 2.15786 A62 1.65140 0.00000 -0.00003 -0.00011 -0.00014 1.65126 A63 1.88565 0.00000 -0.00014 -0.00143 -0.00158 1.88407 A64 2.09020 0.00000 -0.00004 -0.00032 -0.00036 2.08984 A65 1.57046 0.00000 -0.00004 -0.00028 -0.00032 1.57014 A66 2.59104 0.00000 0.00003 0.00060 0.00062 2.59166 A67 2.07754 0.00000 -0.00002 -0.00041 -0.00044 2.07710 A68 2.15677 0.00000 0.00021 0.00224 0.00244 2.15921 D1 -2.38597 0.00000 0.00013 -0.00890 -0.00876 -2.39473 D2 0.75446 0.00000 0.00018 -0.00777 -0.00758 0.74688 D3 2.38503 0.00000 -0.00033 -0.01349 -0.01383 2.37120 D4 -0.75772 0.00000 -0.00028 -0.01237 -0.01266 -0.77038 D5 0.76141 0.00000 -0.00062 -0.01065 -0.01127 0.75014 D6 -2.38134 0.00000 -0.00057 -0.00953 -0.01009 -2.39144 D7 -0.78140 0.00000 -0.00013 -0.00567 -0.00581 -0.78721 D8 2.35904 0.00000 -0.00008 -0.00455 -0.00463 2.35440 D9 -3.13805 0.00001 -0.00049 -0.00101 -0.00151 -3.13955 D10 2.20463 0.00001 -0.00049 -0.00100 -0.00150 2.20313 D11 -1.47323 0.00001 -0.00058 -0.00119 -0.00177 -1.47500 D12 -0.00039 0.00000 0.00002 0.00017 0.00019 -0.00020 D13 -0.94090 0.00000 0.00002 0.00018 0.00020 -0.94070 D14 1.66443 0.00000 -0.00007 -0.00001 -0.00008 1.66436 D15 3.12482 0.00000 0.00012 0.00517 0.00530 3.13012 D16 -2.21824 0.00000 0.00012 0.00518 0.00531 -2.21293 D17 1.46020 0.00000 0.00018 0.00526 0.00545 1.46565 D18 0.00025 0.00000 -0.00001 -0.00017 -0.00018 0.00007 D19 0.94038 0.00000 -0.00001 -0.00016 -0.00017 0.94021 D20 -1.66437 0.00000 0.00005 -0.00008 -0.00003 -1.66440 D21 3.13795 -0.00001 0.00050 0.00107 0.00157 3.13952 D22 2.19756 0.00000 0.00051 0.00105 0.00155 2.19911 D23 -1.48721 -0.00001 0.00068 0.00334 0.00401 -1.48320 D24 0.00039 0.00000 -0.00002 -0.00017 -0.00019 0.00020 D25 -0.94000 0.00000 -0.00002 -0.00019 -0.00020 -0.94021 D26 1.65841 0.00000 0.00016 0.00210 0.00226 1.66067 D27 -3.12471 0.00000 -0.00013 -0.00524 -0.00537 -3.13007 D28 1.50052 0.00000 -0.00026 -0.00701 -0.00727 1.49325 D29 -2.18405 0.00000 -0.00015 -0.00551 -0.00566 -2.18971 D30 -0.00025 0.00000 0.00001 0.00017 0.00018 -0.00007 D31 -1.65822 0.00000 -0.00011 -0.00160 -0.00171 -1.65993 D32 0.94040 0.00000 -0.00001 -0.00010 -0.00011 0.94030 D33 3.14047 0.00000 0.00005 0.00108 0.00114 -3.14158 D34 -0.00107 0.00000 0.00006 0.00108 0.00114 0.00007 D35 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 -3.14152 0.00000 0.00001 -0.00002 -0.00002 -3.14154 D37 -3.14046 0.00000 -0.00005 -0.00108 -0.00114 3.14159 D38 0.00108 0.00000 -0.00006 -0.00106 -0.00112 -0.00004 D39 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D40 3.14153 0.00000 -0.00001 0.00004 0.00004 3.14157 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D43 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D44 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D46 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D47 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D48 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D51 3.14157 0.00000 0.00000 0.00003 0.00002 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D55 -3.14155 0.00000 0.00000 -0.00001 0.00000 -3.14155 D56 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D57 0.00038 0.00000 -0.00002 -0.00016 -0.00018 0.00019 D58 0.91118 0.00000 -0.00005 -0.00045 -0.00050 0.91068 D59 -0.68681 0.00000 0.00005 0.00067 0.00072 -0.68609 D60 -0.00025 0.00000 0.00001 0.00017 0.00018 -0.00006 D61 0.68708 0.00000 -0.00004 -0.00057 -0.00061 0.68647 D62 -0.91092 0.00000 0.00006 0.00042 0.00047 -0.91045 D63 -0.00038 0.00000 0.00002 0.00016 0.00018 -0.00019 D64 0.91002 0.00000 0.00000 0.00010 0.00010 0.91012 D65 -0.68537 0.00000 0.00000 0.00024 0.00024 -0.68512 D66 0.00025 0.00000 -0.00001 -0.00017 -0.00018 0.00006 D67 -0.91034 0.00000 -0.00002 -0.00030 -0.00032 -0.91066 D68 0.68525 0.00000 0.00000 -0.00017 -0.00017 0.68508 D69 0.00006 0.00000 0.00001 0.00007 0.00008 0.00014 D70 -0.95231 0.00000 -0.00001 0.00042 0.00041 -0.95190 D71 0.95117 0.00000 -0.00002 0.00019 0.00017 0.95134 D72 -0.00119 0.00000 -0.00004 0.00053 0.00049 -0.00070 D73 -0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00015 D74 0.32853 0.00000 -0.00038 -0.00469 -0.00506 0.32347 D75 -0.31281 0.00000 -0.00018 -0.00068 -0.00086 -0.31366 D76 0.01578 0.00001 -0.00055 -0.00529 -0.00584 0.00995 D77 -0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00015 D78 -0.32909 0.00000 0.00030 0.00410 0.00441 -0.32468 D79 0.31262 0.00000 0.00015 0.00023 0.00038 0.31300 D80 -0.01641 0.00000 0.00047 0.00441 0.00488 -0.01154 D81 0.00006 0.00000 0.00001 0.00007 0.00008 0.00014 D82 -0.95084 0.00000 0.00004 0.00003 0.00007 -0.95076 D83 0.95240 0.00000 0.00006 0.00018 0.00024 0.95264 D84 0.00151 0.00000 0.00009 0.00014 0.00023 0.00174 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.030736 0.001800 NO RMS Displacement 0.006197 0.001200 NO Predicted change in Energy=-4.675967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:13:29 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.011618 0.006691 -0.257576 2 7 0 0.003756 -0.006671 2.122085 3 6 0 1.172144 -0.012865 2.818066 4 6 0 -1.169125 -0.008269 2.810466 5 6 0 1.209457 -0.020847 4.222774 6 6 0 -1.215510 -0.016083 4.214950 7 6 0 -0.005346 -0.022486 4.934277 8 1 0 2.084740 -0.011271 2.229790 9 1 0 -2.077913 -0.003132 2.216361 10 1 0 2.165101 -0.025609 4.737583 11 1 0 -2.174462 -0.017041 4.723591 12 1 0 -0.008844 -0.028593 6.020822 13 47 0 -0.003580 0.050344 -4.616485 14 47 0 -1.466327 1.398625 -2.366190 15 47 0 -1.429134 -1.380833 -2.393507 16 47 0 1.472805 -1.341636 -2.402318 17 47 0 1.437724 1.437268 -2.375416 18 47 0 0.034048 -2.727938 -4.449577 19 47 0 3.847837 0.082774 -2.863014 20 47 0 -0.039460 2.825292 -4.393094 21 47 0 -3.845841 -0.018457 -2.822796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379712 0.000000 3 C 3.287367 1.359985 0.000000 4 C 3.287440 1.359971 2.341287 0.000000 5 C 4.637792 2.422150 1.405226 2.766302 0.000000 6 C 4.637872 2.422144 2.766259 1.405272 2.424984 7 C 5.191963 2.812251 2.421761 2.421809 1.407830 8 H 3.238077 2.083774 1.085772 3.305273 2.176740 9 H 3.238302 2.083806 3.305302 1.085763 3.851339 10 H 5.439682 3.393022 2.161173 3.851123 1.085499 11 H 5.439810 3.393018 3.851079 2.161209 3.420780 12 H 6.278531 3.898819 3.413594 3.413657 2.171933 13 Ag 4.359153 6.738815 7.527208 7.518079 8.922388 14 Ag 2.927124 4.927536 5.985845 5.372657 7.251838 15 Ag 2.926293 4.932755 5.983183 5.388216 7.251682 16 Ag 2.924546 4.940694 5.395224 5.994228 6.760597 17 Ag 2.926700 4.936470 5.398673 5.981522 6.761236 18 Ag 5.005154 7.112873 7.841271 7.845537 9.160764 19 Ag 4.637959 6.295726 6.280378 7.574072 7.561757 20 Ag 5.004961 7.104185 7.843721 7.822818 9.159338 21 Ag 4.632599 6.266689 7.549804 6.236870 8.671568 6 7 8 9 10 6 C 0.000000 7 C 1.407824 0.000000 8 H 3.851302 3.418016 0.000000 9 H 2.176756 3.418037 4.162682 0.000000 10 H 3.420785 2.179344 2.509121 4.935609 0.000000 11 H 1.085497 2.179331 4.935572 2.509127 4.339594 12 H 2.171951 1.086568 4.330741 4.330776 2.524431 13 Ag 8.914450 9.551040 7.157957 7.140973 9.602475 14 Ag 6.736149 7.579633 5.976697 4.831017 8.104276 15 Ag 6.751288 7.587404 5.966396 4.854880 8.099852 16 Ag 7.264459 7.599389 4.858061 5.977573 7.293105 17 Ag 7.251538 7.592426 4.870812 5.959771 7.298207 18 Ag 9.164583 9.766153 7.496637 7.504644 9.810600 19 Ag 8.703150 8.698037 5.390177 7.805251 7.785397 20 Ag 9.140838 9.752480 7.511385 7.472628 9.816159 21 Ag 7.513223 8.655727 7.791050 5.340310 9.658717 11 12 13 14 15 11 H 0.000000 12 H 2.524449 0.000000 13 Ag 9.589279 10.637601 0.000000 14 Ag 7.264334 8.631522 3.003550 0.000000 15 Ag 7.284815 8.639833 3.003681 2.779841 0.000000 16 Ag 8.113919 8.652667 3.003308 4.018560 2.902217 17 Ag 8.096838 8.645121 3.003881 2.904322 4.020061 18 Ag 9.817000 10.812842 2.783546 4.860056 2.860597 19 Ag 9.686826 9.685501 4.231917 5.497147 5.496271 20 Ag 9.785245 10.797928 2.784156 2.860012 4.860147 21 Ag 7.729260 9.640137 4.240875 2.806902 2.807282 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779255 0.000000 18 Ag 2.860616 4.860184 0.000000 19 Ag 2.807483 2.807321 4.996225 0.000000 20 Ag 4.859365 2.860019 5.554004 4.997362 0.000000 21 Ag 5.496872 5.498667 5.004123 7.694449 5.004126 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108233 -0.036645 -0.008633 2 7 0 -4.487837 -0.059141 -0.006005 3 6 0 -5.168900 -1.236199 -0.021750 4 6 0 -5.191103 1.104750 0.011247 5 6 0 -6.573040 -1.291424 -0.020804 6 6 0 -6.596085 1.133209 0.013377 7 6 0 -7.299960 -0.085915 -0.002928 8 1 0 -4.569045 -2.141128 -0.035175 9 1 0 -4.608605 2.020954 0.023460 10 1 0 -7.075649 -2.253465 -0.033740 11 1 0 -7.116898 2.085501 0.027470 12 1 0 -8.386477 -0.096278 -0.001736 13 47 0 2.250324 0.033925 0.006092 14 47 0 -0.009162 1.451317 1.387046 15 47 0 -0.000366 1.448018 -1.392778 16 47 0 0.045690 -1.453831 -1.388910 17 47 0 0.037332 -1.452631 1.390333 18 47 0 2.064929 0.027685 -2.771266 19 47 0 0.546336 -3.839773 0.003424 20 47 0 2.045461 0.033452 2.782701 21 47 0 0.407392 3.853417 -0.004032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762669 0.0696423 0.0565704 Leave Link 202 at Fri Jul 18 03:13:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.0954076573 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 Fri Jul 18 03:13:51 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= 42538 LenC2= 6826 LenP2D= 27720. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 03:14:16 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:14:27 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.8159193563 Leave Link 401 at Fri Jul 18 03:14:55 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30555176735 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30555176735 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 8.01D-05 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= 0.061 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=9.31D-05 MaxDP=3.00D-03 OVMax= 4.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 1.00D+00 E= -1706.30565332409 Delta-E= -0.000101556740 Rises=F Damp=T DIIS: error= 6.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30565332409 IErMin= 2 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 8.01D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=1.83D-03 DE=-1.02D-04 OVMax= 8.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 2.18D+00 E= -1706.30576613437 Delta-E= -0.000112810279 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576613437 IErMin= 3 ErrMin= 6.37D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D+00 0.111D+01 0.493D+00 Coeff: -0.599D+00 0.111D+01 0.493D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=2.01D-04 DE=-1.13D-04 OVMax= 5.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 2.20D+00 5.38D-01 E= -1706.30576686963 Delta-E= -0.000000735256 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576686963 IErMin= 4 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D+00 0.262D+00 0.320D+00 0.562D+00 Coeff: -0.144D+00 0.262D+00 0.320D+00 0.562D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=1.04D-04 DE=-7.35D-07 OVMax= 2.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 2.20D+00 6.46D-01 5.76D-01 E= -1706.30576705345 Delta-E= -0.000000183821 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576705345 IErMin= 5 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.215D-01 0.150D+00 0.366D+00 0.476D+00 Coeff: -0.127D-01 0.215D-01 0.150D+00 0.366D+00 0.476D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=4.51D-05 DE=-1.84D-07 OVMax= 6.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 1.00D+00 2.20D+00 6.40D-01 6.59D-01 6.27D-01 E= -1706.30576708560 Delta-E= -0.000000032152 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576708560 IErMin= 6 ErrMin= 3.74D-06 ErrMax= 3.74D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-02-0.171D-01 0.450D-01 0.131D+00 0.250D+00 0.582D+00 Coeff: 0.878D-02-0.171D-01 0.450D-01 0.131D+00 0.250D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=1.16D-05 DE=-3.22D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 2.20D+00 6.48D-01 6.62D-01 6.49D-01 CP: 6.81D-01 E= -1706.30576708737 Delta-E= -0.000000001773 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576708737 IErMin= 7 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-02-0.141D-01 0.374D-02 0.259D-01 0.835D-01 0.372D+00 Coeff-Com: 0.522D+00 Coeff: 0.747D-02-0.141D-01 0.374D-02 0.259D-01 0.835D-01 0.372D+00 Coeff: 0.522D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=4.57D-06 DE=-1.77D-09 OVMax= 1.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-08 CP: 1.00D+00 2.20D+00 6.52D-01 6.59D-01 6.47D-01 CP: 7.46D-01 6.09D-01 E= -1706.30576708618 Delta-E= 0.000000001193 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576708737 IErMin= 8 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-02-0.654D-02-0.187D-02 0.399D-02 0.251D-01 0.160D+00 Coeff-Com: 0.309D+00 0.507D+00 Coeff: 0.350D-02-0.654D-02-0.187D-02 0.399D-02 0.251D-01 0.160D+00 Coeff: 0.309D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=2.43D-06 DE= 1.19D-09 OVMax= 6.75D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 2.20D+00 6.49D-01 6.64D-01 6.52D-01 CP: 7.50D-01 6.55D-01 5.14D-01 E= -1706.30576708768 Delta-E= -0.000000001497 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576708768 IErMin= 9 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.255D-02-0.147D-02-0.227D-03 0.768D-02 0.609D-01 Coeff-Com: 0.132D+00 0.295D+00 0.507D+00 Coeff: 0.137D-02-0.255D-02-0.147D-02-0.227D-03 0.768D-02 0.609D-01 Coeff: 0.132D+00 0.295D+00 0.507D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=7.61D-07 DE=-1.50D-09 OVMax= 2.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 2.20D+00 6.49D-01 6.63D-01 6.55D-01 CP: 7.52D-01 6.45D-01 6.02D-01 7.81D-01 E= -1706.30576708708 Delta-E= 0.000000000595 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30576708768 IErMin=10 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-04 0.135D-03-0.391D-03-0.120D-02-0.177D-02-0.410D-02 Coeff-Com: 0.105D-03 0.470D-01 0.288D+00 0.673D+00 Coeff: -0.680D-04 0.135D-03-0.391D-03-0.120D-02-0.177D-02-0.410D-02 Coeff: 0.105D-03 0.470D-01 0.288D+00 0.673D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=1.86D-07 DE= 5.95D-10 OVMax= 5.29D-07 SCF Done: E(RB+HF-LYP) = -1706.30576709 A.U. after 10 cycles Convg = 0.5186D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864792049143D+02 PE=-1.014378533196D+04 EE= 4.433904952297D+03 Leave Link 502 at Fri Jul 18 03:21:37 2008, MaxMem= 1009254400 cpu: 1560.0 (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= 42538 LenC2= 6826 LenP2D= 27720. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:22:12 2008, MaxMem= 1009254400 cpu: 92.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:22:22 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:24:59 2008, MaxMem= 1009254400 cpu: 582.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.02139431D+00-3.48088451D-02 7.33695451D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000016044 0.000033524 -0.000012207 2 7 -0.000010300 -0.000020507 0.000064874 3 6 -0.000031326 0.000008162 -0.000051332 4 6 0.000030731 -0.000001069 -0.000048091 5 6 -0.000007111 0.000001392 0.000026816 6 6 0.000005494 0.000000748 0.000024572 7 6 -0.000001635 -0.000000893 -0.000027243 8 1 0.000003432 -0.000001816 0.000000324 9 1 -0.000004211 -0.000002176 -0.000001620 10 1 0.000001082 -0.000000510 0.000000440 11 1 -0.000003754 -0.000000304 -0.000001083 12 1 -0.000001817 -0.000000011 0.000005572 13 47 0.000013857 0.000020507 0.000046095 14 47 0.000032208 -0.000015331 -0.000014274 15 47 -0.000002805 0.000006917 -0.000008275 16 47 0.000010002 -0.000001515 0.000000416 17 47 -0.000037157 -0.000030914 0.000001823 18 47 -0.000004205 0.000002599 0.000004593 19 47 -0.000008610 0.000006287 -0.000010089 20 47 0.000000325 -0.000006761 -0.000000823 21 47 -0.000000245 0.000001672 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064874 RMS 0.000018915 Leave Link 716 at Fri Jul 18 03:25:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040803 RMS 0.000006265 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 87 Trust test= 1.84D+00 RLast= 3.41D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00005 0.00019 0.00050 0.00193 0.00373 Eigenvalues --- 0.00730 0.00870 0.01191 0.01555 0.01740 Eigenvalues --- 0.01899 0.02000 0.02001 0.02004 0.02042 Eigenvalues --- 0.02065 0.02139 0.02161 0.02472 0.02717 Eigenvalues --- 0.02910 0.03126 0.03207 0.03552 0.03965 Eigenvalues --- 0.04850 0.05794 0.05969 0.06586 0.06937 Eigenvalues --- 0.07205 0.07773 0.08553 0.08779 0.09328 Eigenvalues --- 0.10433 0.12630 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.16403 0.22000 0.22131 0.24967 Eigenvalues --- 0.26787 0.35039 0.35087 0.35201 0.35237 Eigenvalues --- 0.36325 0.40796 0.42420 0.44570 0.46662 Eigenvalues --- 0.53633 0.745631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.15897409D-06. Quartic linear search produced a step of -0.07483. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.194 Iteration 1 RMS(Cart)= 0.00668531 RMS(Int)= 0.00003168 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49700 -0.00001 -0.00002 -0.00040 -0.00041 4.49659 R2 5.53146 -0.00001 0.00008 0.00008 0.00016 5.53163 R3 5.52989 0.00000 -0.00005 0.00145 0.00140 5.53129 R4 5.52659 0.00000 -0.00008 0.00022 0.00014 5.52673 R5 5.53066 -0.00001 -0.00006 -0.00403 -0.00409 5.52657 R6 2.57000 -0.00004 -0.00001 -0.00021 -0.00022 2.56978 R7 2.56997 -0.00004 -0.00001 -0.00023 -0.00024 2.56973 R8 2.65549 0.00002 0.00000 0.00006 0.00006 2.65555 R9 2.05181 0.00000 0.00000 0.00003 0.00003 2.05184 R10 2.65558 0.00001 0.00001 0.00013 0.00014 2.65572 R11 2.05180 0.00000 0.00000 0.00001 0.00001 2.05181 R12 2.66041 -0.00001 0.00000 -0.00003 -0.00003 2.66038 R13 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R14 2.66040 -0.00001 0.00000 -0.00004 -0.00005 2.66036 R15 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R16 2.05332 0.00001 0.00000 0.00004 0.00004 2.05336 R17 5.67589 -0.00001 -0.00009 -0.00267 -0.00276 5.67313 R18 5.67613 -0.00001 -0.00003 -0.00127 -0.00131 5.67482 R19 5.67543 0.00000 -0.00003 -0.00222 -0.00225 5.67318 R20 5.67651 -0.00002 -0.00015 -0.00483 -0.00499 5.67153 R21 5.26014 0.00000 0.00001 0.00056 0.00055 5.26069 R22 7.99716 -0.00001 -0.00063 -0.01695 -0.01758 7.97959 R23 5.26129 -0.00001 0.00001 -0.00061 -0.00062 5.26067 R24 8.01409 0.00000 0.00002 0.00639 0.00643 8.02052 R25 5.25314 -0.00001 0.00002 0.00022 0.00023 5.25336 R26 5.48837 -0.00002 -0.00004 -0.00277 -0.00280 5.48558 R27 5.40464 0.00000 -0.00004 -0.00007 -0.00011 5.40453 R28 5.30428 0.00000 0.00000 -0.00006 -0.00005 5.30422 R29 5.48439 0.00001 -0.00003 0.00184 0.00182 5.48622 R30 5.40575 -0.00001 -0.00003 -0.00128 -0.00131 5.40444 R31 5.30499 0.00000 0.00002 -0.00016 -0.00015 5.30484 R32 5.25203 -0.00001 0.00001 -0.00042 -0.00044 5.25159 R33 5.40578 0.00000 0.00002 0.00018 0.00021 5.40599 R34 5.30537 0.00000 0.00003 0.00034 0.00038 5.30575 R35 5.30507 0.00000 0.00001 0.00050 0.00052 5.30559 R36 5.40465 0.00000 0.00000 0.00084 0.00085 5.40550 A1 2.37656 0.00000 -0.00027 -0.00423 -0.00452 2.37204 A2 2.38271 0.00000 -0.00008 -0.00716 -0.00725 2.37547 A3 2.39264 0.00000 0.00026 0.00398 0.00421 2.39685 A4 2.38615 0.00000 0.00007 0.00713 0.00719 2.39334 A5 1.51398 0.00000 0.00001 0.00023 0.00024 1.51422 A6 1.51426 0.00000 0.00000 -0.00004 -0.00004 1.51422 A7 2.10474 -0.00001 0.00000 -0.00015 -0.00015 2.10459 A8 2.10484 -0.00001 -0.00001 -0.00011 -0.00012 2.10472 A9 2.07360 0.00002 0.00001 0.00026 0.00028 2.07388 A10 2.13460 -0.00001 0.00000 -0.00008 -0.00009 2.13451 A11 2.03176 0.00001 0.00000 0.00006 0.00007 2.03183 A12 2.11682 0.00000 0.00000 0.00002 0.00002 2.11685 A13 2.13455 -0.00001 -0.00001 -0.00014 -0.00014 2.13441 A14 2.03184 0.00000 0.00001 0.00013 0.00013 2.03198 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.07407 -0.00001 0.00000 -0.00009 -0.00009 2.07398 A17 2.09150 0.00000 0.00000 0.00003 0.00003 2.09152 A18 2.11762 0.00001 0.00000 0.00006 0.00006 2.11768 A19 2.07409 -0.00001 0.00000 -0.00006 -0.00007 2.07402 A20 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A21 2.11761 0.00001 0.00000 0.00005 0.00005 2.11766 A22 2.07545 0.00000 0.00001 0.00011 0.00012 2.07557 A23 2.10385 0.00000 0.00000 -0.00007 -0.00008 2.10377 A24 2.10389 0.00000 0.00000 -0.00004 -0.00004 2.10385 A25 1.46571 0.00000 0.00003 0.00104 0.00107 1.46678 A26 1.99293 0.00000 0.00001 0.00026 0.00027 1.99320 A27 1.70051 0.00000 0.00011 0.00290 0.00302 1.70352 A28 1.46617 0.00000 0.00001 0.00051 0.00052 1.46670 A29 1.70009 0.00000 0.00010 0.00318 0.00328 1.70337 A30 1.99259 0.00000 0.00002 0.00079 0.00081 1.99340 A31 1.99230 0.00000 0.00004 0.00139 0.00142 1.99372 A32 1.69718 0.00000 0.00000 -0.00032 -0.00031 1.69686 A33 1.99283 0.00000 0.00002 0.00078 0.00080 1.99363 A34 1.69780 0.00000 0.00001 -0.00089 -0.00089 1.69691 A35 1.54129 0.00000 0.00003 0.00106 0.00109 1.54238 A36 3.00127 0.00000 0.00003 0.00129 0.00132 3.00259 A37 1.54149 0.00000 -0.00001 -0.00035 -0.00036 1.54113 A38 1.54164 0.00000 0.00002 0.00069 0.00072 1.54235 A39 2.27762 0.00000 0.00011 0.00211 0.00222 2.27984 A40 1.54135 0.00000 0.00000 -0.00006 -0.00005 1.54130 A41 1.65123 0.00000 -0.00003 -0.00058 -0.00061 1.65063 A42 2.08959 0.00000 -0.00001 -0.00009 -0.00010 2.08950 A43 1.88089 0.00000 -0.00002 -0.00103 -0.00105 1.87983 A44 1.57069 0.00000 -0.00002 -0.00002 -0.00004 1.57065 A45 2.07730 0.00000 0.00002 0.00023 0.00025 2.07755 A46 2.59415 0.00000 -0.00001 0.00076 0.00075 2.59490 A47 2.16457 0.00000 0.00003 0.00192 0.00196 2.16652 A48 1.65149 0.00000 -0.00002 -0.00111 -0.00113 1.65036 A49 2.08988 0.00000 0.00000 -0.00032 -0.00032 2.08955 A50 1.88111 0.00000 0.00001 -0.00136 -0.00135 1.87976 A51 1.57070 0.00000 0.00002 -0.00010 -0.00008 1.57062 A52 2.07688 0.00000 -0.00001 -0.00005 -0.00006 2.07682 A53 2.59398 0.00000 0.00002 0.00066 0.00067 2.59465 A54 2.16392 0.00000 -0.00001 0.00212 0.00212 2.16604 A55 1.65226 0.00000 -0.00001 -0.00069 -0.00070 1.65156 A56 2.09091 0.00000 0.00000 -0.00039 -0.00040 2.09051 A57 1.88504 0.00000 0.00011 0.00224 0.00235 1.88739 A58 1.57165 0.00000 -0.00002 -0.00078 -0.00080 1.57085 A59 2.59295 0.00000 -0.00008 -0.00231 -0.00241 2.59054 A60 2.07731 0.00000 -0.00003 -0.00043 -0.00046 2.07686 A61 2.15786 0.00000 -0.00017 -0.00376 -0.00393 2.15393 A62 1.65126 0.00000 0.00001 0.00063 0.00064 1.65191 A63 1.88407 0.00000 0.00011 0.00329 0.00340 1.88747 A64 2.08984 0.00000 0.00002 0.00093 0.00095 2.09079 A65 1.57014 0.00000 0.00002 0.00090 0.00092 1.57106 A66 2.59166 0.00000 -0.00004 -0.00083 -0.00090 2.59077 A67 2.07710 0.00000 0.00003 0.00050 0.00053 2.07763 A68 2.15921 0.00000 -0.00017 -0.00495 -0.00511 2.15410 D1 -2.39473 0.00000 0.00067 -0.00879 -0.00808 -2.40281 D2 0.74688 0.00000 0.00058 -0.01034 -0.00971 0.73717 D3 2.37120 0.00000 0.00101 0.00268 0.00365 2.37484 D4 -0.77038 0.00000 0.00092 0.00114 0.00201 -0.76837 D5 0.75014 0.00001 0.00079 0.00598 0.00681 0.75695 D6 -2.39144 0.00000 0.00071 0.00443 0.00518 -2.38625 D7 -0.78721 0.00000 0.00042 -0.00604 -0.00566 -0.79287 D8 2.35440 0.00000 0.00034 -0.00759 -0.00729 2.34711 D9 -3.13955 0.00000 0.00007 0.00953 0.00956 -3.13000 D10 2.20313 0.00000 0.00007 0.00968 0.00971 2.21284 D11 -1.47500 0.00001 0.00009 0.01160 0.01165 -1.46335 D12 -0.00020 0.00000 -0.00001 -0.00053 -0.00054 -0.00074 D13 -0.94070 0.00000 -0.00001 -0.00038 -0.00039 -0.94109 D14 1.66436 0.00000 0.00000 0.00154 0.00155 1.66591 D15 3.13012 0.00000 -0.00039 -0.00551 -0.00585 3.12427 D16 -2.21293 0.00000 -0.00039 -0.00569 -0.00604 -2.21896 D17 1.46565 0.00000 -0.00039 -0.00710 -0.00745 1.45820 D18 0.00007 0.00000 0.00001 0.00039 0.00040 0.00047 D19 0.94021 0.00000 0.00001 0.00021 0.00022 0.94043 D20 -1.66440 0.00000 0.00001 -0.00119 -0.00119 -1.66560 D21 3.13952 0.00000 -0.00008 -0.00972 -0.00985 3.12967 D22 2.19911 0.00000 -0.00008 -0.00980 -0.00991 2.18920 D23 -1.48320 -0.00001 -0.00025 -0.01407 -0.01436 -1.49757 D24 0.00020 0.00000 0.00001 0.00053 0.00054 0.00074 D25 -0.94021 0.00000 0.00001 0.00046 0.00047 -0.93973 D26 1.66067 0.00000 -0.00016 -0.00382 -0.00398 1.65669 D27 -3.13007 0.00000 0.00039 0.00571 0.00615 -3.12393 D28 1.49325 0.00000 0.00052 0.00898 0.00955 1.50280 D29 -2.18971 0.00000 0.00041 0.00619 0.00665 -2.18306 D30 -0.00007 0.00000 -0.00001 -0.00039 -0.00040 -0.00047 D31 -1.65993 0.00000 0.00012 0.00288 0.00300 -1.65693 D32 0.94030 0.00000 0.00001 0.00009 0.00010 0.94040 D33 -3.14158 0.00000 -0.00008 -0.00157 -0.00165 3.13995 D34 0.00007 0.00000 -0.00008 -0.00160 -0.00168 -0.00161 D35 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D36 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D37 3.14159 0.00000 0.00008 0.00157 0.00165 -3.13994 D38 -0.00004 0.00000 0.00008 0.00163 0.00171 0.00167 D39 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D40 3.14157 0.00000 0.00000 0.00011 0.00010 -3.14151 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D43 3.14153 0.00000 0.00000 0.00004 0.00003 3.14156 D44 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D45 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D46 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D47 -3.14157 0.00000 0.00000 -0.00007 -0.00006 3.14156 D48 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D49 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D50 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D51 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D52 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D53 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D54 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D55 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D56 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D57 0.00019 0.00000 0.00001 0.00052 0.00053 0.00072 D58 0.91068 0.00000 0.00003 0.00137 0.00140 0.91208 D59 -0.68609 0.00000 -0.00005 -0.00116 -0.00121 -0.68730 D60 -0.00006 0.00000 -0.00001 -0.00038 -0.00039 -0.00046 D61 0.68647 0.00000 0.00004 0.00103 0.00107 0.68754 D62 -0.91045 0.00000 -0.00003 -0.00129 -0.00132 -0.91177 D63 -0.00019 0.00000 -0.00001 -0.00052 -0.00053 -0.00072 D64 0.91012 0.00000 -0.00001 -0.00009 -0.00010 0.91002 D65 -0.68512 0.00000 -0.00002 -0.00008 -0.00009 -0.68521 D66 0.00006 0.00000 0.00001 0.00038 0.00039 0.00046 D67 -0.91066 0.00000 0.00002 0.00063 0.00065 -0.91002 D68 0.68508 0.00000 0.00001 -0.00005 -0.00004 0.68504 D69 0.00014 0.00000 -0.00001 -0.00020 -0.00020 -0.00007 D70 -0.95190 0.00000 -0.00003 -0.00012 -0.00015 -0.95205 D71 0.95134 0.00000 -0.00001 0.00028 0.00027 0.95161 D72 -0.00070 0.00000 -0.00004 0.00036 0.00032 -0.00038 D73 -0.00015 0.00000 0.00001 0.00021 0.00021 0.00007 D74 0.32347 0.00001 0.00035 0.00918 0.00951 0.33298 D75 -0.31366 0.00000 0.00005 0.00445 0.00451 -0.30916 D76 0.00995 0.00000 0.00039 0.01342 0.01381 0.02375 D77 -0.00015 0.00000 0.00001 0.00021 0.00021 0.00007 D78 -0.32468 0.00000 -0.00031 -0.00763 -0.00791 -0.33259 D79 0.31300 0.00000 -0.00002 -0.00373 -0.00376 0.30924 D80 -0.01154 0.00000 -0.00033 -0.01157 -0.01188 -0.02342 D81 0.00014 0.00000 -0.00001 -0.00020 -0.00020 -0.00007 D82 -0.95076 0.00000 0.00000 -0.00085 -0.00085 -0.95161 D83 0.95264 0.00000 -0.00001 -0.00115 -0.00116 0.95148 D84 0.00174 -0.00001 -0.00001 -0.00180 -0.00181 -0.00007 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.051572 0.001800 NO RMS Displacement 0.006683 0.001200 NO Predicted change in Energy=-1.100237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:25:21 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.025134 0.009050 -0.257230 2 7 0 0.008151 -0.007305 2.122146 3 6 0 1.173870 -0.014836 2.822349 4 6 0 -1.167326 -0.007396 2.805830 5 6 0 1.205895 -0.022641 4.227220 6 6 0 -1.219063 -0.014927 4.210202 7 6 0 -0.011623 -0.022663 4.934032 8 1 0 2.088669 -0.014497 2.237477 9 1 0 -2.073841 -0.001326 2.208260 10 1 0 2.159581 -0.028511 4.745646 11 1 0 -2.179938 -0.014649 4.715207 12 1 0 -0.019229 -0.028556 6.020578 13 47 0 -0.007210 0.050016 -4.613831 14 47 0 -1.462415 1.398598 -2.360779 15 47 0 -1.424593 -1.380987 -2.386458 16 47 0 1.478239 -1.340783 -2.406607 17 47 0 1.440093 1.437856 -2.380745 18 47 0 0.030723 -2.728550 -4.446843 19 47 0 3.847482 0.086032 -2.890304 20 47 0 -0.044612 2.824914 -4.394198 21 47 0 -3.844300 -0.019579 -2.801160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379493 0.000000 3 C 3.286940 1.359868 0.000000 4 C 3.287030 1.359842 2.341267 0.000000 5 C 4.637402 2.422016 1.405257 2.766363 0.000000 6 C 4.637515 2.422001 2.766273 1.405345 2.425030 7 C 5.191489 2.811997 2.421706 2.421803 1.407812 8 H 3.237637 2.083724 1.085786 3.305235 2.176794 9 H 3.237969 2.083781 3.305286 1.085769 3.851405 10 H 5.439305 3.392912 2.161222 3.851188 1.085503 11 H 5.439488 3.392898 3.851096 2.161286 3.420828 12 H 6.278078 3.898586 3.413553 3.413676 2.171888 13 Ag 4.356914 6.736239 7.529670 7.510029 8.924186 14 Ag 2.927211 4.922981 5.984364 5.362624 7.248553 15 Ag 2.927033 4.926182 5.979135 5.377061 7.246055 16 Ag 2.924617 4.944586 5.403033 5.995534 6.768998 17 Ag 2.924537 4.941152 5.408640 5.982303 6.771492 18 Ag 5.004732 7.110366 7.842971 7.838448 9.162006 19 Ag 4.642128 6.314573 6.308152 7.589662 7.592690 20 Ag 5.004844 7.105420 7.850315 7.818112 9.165216 21 Ag 4.630866 6.251438 7.536970 6.213266 8.654630 6 7 8 9 10 6 C 0.000000 7 C 1.407800 0.000000 8 H 3.851329 3.417997 0.000000 9 H 2.176833 3.418044 4.162633 0.000000 10 H 3.420836 2.179370 2.509210 4.935679 0.000000 11 H 1.085501 2.179344 4.935600 2.509226 4.339649 12 H 2.171923 1.086589 4.330738 4.330813 2.524415 13 Ag 8.907096 9.548141 7.165005 7.128431 9.607338 14 Ag 6.725702 7.572255 5.979213 4.817649 8.102886 15 Ag 6.739754 7.578331 5.965826 4.841117 8.095826 16 Ag 7.267427 7.605400 4.868180 5.975652 7.303492 17 Ag 7.254121 7.599116 4.884461 5.956336 7.311179 18 Ag 9.158064 9.763423 7.502090 7.493820 9.814484 19 Ag 8.723374 8.724950 5.421962 7.814413 7.821116 20 Ag 9.136725 9.753239 7.522783 7.463100 9.825337 21 Ag 7.486728 8.632649 7.783830 5.313112 9.643700 11 12 13 14 15 11 H 0.000000 12 H 2.524451 0.000000 13 Ag 9.578929 10.634706 0.000000 14 Ag 7.251323 8.623613 3.002089 0.000000 15 Ag 7.271249 8.630317 3.002988 2.779960 0.000000 16 Ag 8.115487 8.659203 3.002119 4.019173 2.903181 17 Ag 8.097341 8.652296 3.001243 2.902842 4.018997 18 Ag 9.807928 10.810151 2.783838 4.859473 2.859906 19 Ag 9.704830 9.714341 4.222617 5.495292 5.495524 20 Ag 9.777730 10.798635 2.783828 2.859954 4.860553 21 Ag 7.698435 9.615317 4.244276 2.806873 2.807203 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779021 0.000000 18 Ag 2.860728 4.859426 0.000000 19 Ag 2.807682 2.807597 4.991226 0.000000 20 Ag 4.860311 2.860467 5.554225 4.991148 0.000000 21 Ag 5.498242 5.497788 5.006256 7.693023 5.006649 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107307 -0.079892 -0.005980 2 7 0 -4.486301 -0.128627 -0.005308 3 6 0 -5.154087 -1.313113 -0.022497 4 6 0 -5.202161 1.027373 0.014161 5 6 0 -6.557557 -1.383942 -0.020775 6 6 0 -6.607444 1.040277 0.017202 7 6 0 -7.297697 -0.186563 -0.000547 8 1 0 -4.544193 -2.211293 -0.037753 9 1 0 -4.629820 1.949949 0.027367 10 1 0 -7.049482 -2.351478 -0.034931 11 1 0 -7.138770 1.986718 0.033089 12 1 0 -8.384053 -0.208985 0.001333 13 47 0 2.246924 0.072612 0.004604 14 47 0 -0.035394 1.448109 1.387200 15 47 0 -0.029277 1.445288 -1.392752 16 47 0 0.071311 -1.456147 -1.389068 17 47 0 0.064996 -1.452995 1.389944 18 47 0 2.060463 0.064330 -2.772970 19 47 0 0.630799 -3.828495 0.004495 20 47 0 2.046910 0.069698 2.781235 21 47 0 0.328534 3.858583 -0.004096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763007 0.0696375 0.0565871 Leave Link 202 at Fri Jul 18 03:25:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.4567783279 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 Fri Jul 18 03:25:43 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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 03:26:09 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:26:20 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.3272702925 Leave Link 401 at Fri Jul 18 03:26:48 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30531865826 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30531865826 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-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=1.76D-04 MaxDP=3.78D-03 OVMax= 4.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.79D-05 CP: 1.00D+00 E= -1706.30553075227 Delta-E= -0.000212094009 Rises=F Damp=T DIIS: error= 6.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30553075227 IErMin= 2 ErrMin= 6.54D-04 ErrMax= 6.54D-04 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.54D-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= 0.061 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.10D-03 DE=-2.12D-04 OVMax= 1.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 2.17D+00 E= -1706.30575983291 Delta-E= -0.000229080646 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30575983291 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 5.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.648D+00 0.122D+01 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.122D+01 0.428D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=3.68D-04 DE=-2.29D-04 OVMax= 9.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.29D-06 CP: 1.00D+00 2.19D+00 5.02D-01 E= -1706.30576358611 Delta-E= -0.000003753194 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576358611 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D+00 0.473D+00 0.239D+00 0.541D+00 Coeff: -0.252D+00 0.473D+00 0.239D+00 0.541D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=1.64D-04 DE=-3.75D-06 OVMax= 4.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 2.19D+00 5.69D-01 6.39D-01 E= -1706.30576381818 Delta-E= -0.000000232078 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576381818 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.360D-01 0.670D-01 0.346D+00 0.571D+00 Coeff: -0.200D-01 0.360D-01 0.670D-01 0.346D+00 0.571D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=7.45D-05 DE=-2.32D-07 OVMax= 1.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 2.19D+00 5.46D-01 7.51D-01 7.31D-01 E= -1706.30576387046 Delta-E= -0.000000052276 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576387046 IErMin= 6 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-02-0.195D-01 0.181D-01 0.148D+00 0.334D+00 0.510D+00 Coeff: 0.995D-02-0.195D-01 0.181D-01 0.148D+00 0.334D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=1.86D-05 DE=-5.23D-08 OVMax= 4.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 2.19D+00 5.57D-01 7.46D-01 7.69D-01 CP: 6.92D-01 E= -1706.30576387808 Delta-E= -0.000000007621 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576387808 IErMin= 7 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.149D-01 0.218D-02 0.456D-01 0.125D+00 0.310D+00 Coeff-Com: 0.524D+00 Coeff: 0.776D-02-0.149D-01 0.218D-02 0.456D-01 0.125D+00 0.310D+00 Coeff: 0.524D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=7.14D-06 DE=-7.62D-09 OVMax= 1.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 2.19D+00 5.61D-01 7.46D-01 7.66D-01 CP: 7.24D-01 7.69D-01 E= -1706.30576387939 Delta-E= -0.000000001307 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576387939 IErMin= 8 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 6.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.489D-02-0.189D-02 0.270D-02 0.144D-01 0.961D-01 Coeff-Com: 0.317D+00 0.574D+00 Coeff: 0.259D-02-0.489D-02-0.189D-02 0.270D-02 0.144D-01 0.961D-01 Coeff: 0.317D+00 0.574D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.84D-06 DE=-1.31D-09 OVMax= 1.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 2.19D+00 5.59D-01 7.51D-01 7.67D-01 CP: 7.45D-01 8.25D-01 6.35D-01 E= -1706.30576387677 Delta-E= 0.000000002616 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576387939 IErMin= 9 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-03-0.131D-02-0.149D-02-0.413D-02-0.523D-02 0.254D-01 Coeff-Com: 0.142D+00 0.363D+00 0.481D+00 Coeff: 0.704D-03-0.131D-02-0.149D-02-0.413D-02-0.523D-02 0.254D-01 Coeff: 0.142D+00 0.363D+00 0.481D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=1.43D-06 DE= 2.62D-09 OVMax= 4.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 2.19D+00 5.59D-01 7.51D-01 7.71D-01 CP: 7.47D-01 8.28D-01 7.23D-01 7.23D-01 E= -1706.30576387821 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30576387939 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 8.72D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.236D-03-0.460D-03-0.316D-02-0.604D-02-0.600D-02 Coeff-Com: 0.134D-01 0.843D-01 0.249D+00 0.669D+00 Coeff: -0.118D-03 0.236D-03-0.460D-03-0.316D-02-0.604D-02-0.600D-02 Coeff: 0.134D-01 0.843D-01 0.249D+00 0.669D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=3.12D-07 DE=-1.44D-09 OVMax= 1.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.35D-09 CP: 1.00D+00 2.19D+00 5.59D-01 7.50D-01 7.72D-01 CP: 7.50D-01 8.45D-01 7.33D-01 7.41D-01 9.08D-01 E= -1706.30576387914 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.30576387939 IErMin=11 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 9.73D-14 BMatP= 8.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.232D-03-0.125D-03-0.126D-02-0.280D-02-0.463D-02 Coeff-Com: -0.413D-02 0.107D-01 0.892D-01 0.331D+00 0.582D+00 Coeff: -0.120D-03 0.232D-03-0.125D-03-0.126D-02-0.280D-02-0.463D-02 Coeff: -0.413D-02 0.107D-01 0.892D-01 0.331D+00 0.582D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=1.98D-07 DE=-9.33D-10 OVMax= 4.41D-07 SCF Done: E(RB+HF-LYP) = -1706.30576388 A.U. after 11 cycles Convg = 0.4119D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864797255087D+02 PE=-1.014450654995D+04 EE= 4.434264282230D+03 Leave Link 502 at Fri Jul 18 03:34:12 2008, MaxMem= 1009254400 cpu: 1728.2 (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= 42538 LenC2= 6826 LenP2D= 27723. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:34:45 2008, MaxMem= 1009254400 cpu: 89.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:34:56 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:37:33 2008, MaxMem= 1009254400 cpu: 581.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02154123D+00-7.60116135D-02 9.39841398D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028179 0.000001303 0.000011255 2 7 -0.000019244 -0.000000827 -0.000075403 3 6 0.000034143 0.000003138 0.000059856 4 6 -0.000037983 -0.000007261 0.000055351 5 6 0.000005711 -0.000001747 -0.000028776 6 6 -0.000009598 -0.000001088 -0.000030677 7 6 -0.000003150 0.000000013 0.000030818 8 1 -0.000005937 0.000001250 0.000000780 9 1 0.000004130 0.000001442 -0.000001263 10 1 -0.000005041 0.000000035 0.000001549 11 1 -0.000000011 -0.000000625 -0.000001041 12 1 -0.000003399 -0.000000605 -0.000006244 13 47 0.000029307 -0.000019924 -0.000035271 14 47 -0.000035235 0.000022947 0.000000984 15 47 -0.000009018 -0.000009372 -0.000003375 16 47 -0.000002443 -0.000005536 0.000011702 17 47 0.000029735 0.000017652 0.000015320 18 47 0.000007364 -0.000004443 -0.000005368 19 47 -0.000010498 -0.000002711 -0.000013958 20 47 0.000006062 0.000008843 -0.000001384 21 47 -0.000003075 -0.000002485 0.000015144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075403 RMS 0.000020363 Leave Link 716 at Fri Jul 18 03:37:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046373 RMS 0.000006907 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 87 Trust test=-2.92D+00 RLast= 5.11D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95293. Iteration 1 RMS(Cart)= 0.00635794 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49659 0.00001 0.00039 0.00000 0.00039 4.49698 R2 5.53163 0.00001 -0.00016 0.00000 -0.00016 5.53147 R3 5.53129 0.00000 -0.00133 0.00000 -0.00133 5.52996 R4 5.52673 0.00000 -0.00013 0.00000 -0.00013 5.52660 R5 5.52657 0.00001 0.00390 0.00000 0.00390 5.53047 R6 2.56978 0.00005 0.00021 0.00000 0.00021 2.56999 R7 2.56973 0.00005 0.00023 0.00000 0.00023 2.56996 R8 2.65555 -0.00002 -0.00006 0.00000 -0.00006 2.65549 R9 2.05184 0.00000 -0.00003 0.00000 -0.00003 2.05181 R10 2.65572 -0.00002 -0.00013 0.00000 -0.00013 2.65559 R11 2.05181 0.00000 -0.00001 0.00000 -0.00001 2.05180 R12 2.66038 0.00001 0.00003 0.00000 0.00003 2.66041 R13 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05130 R14 2.66036 0.00001 0.00004 0.00000 0.00004 2.66040 R15 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05129 R16 2.05336 -0.00001 -0.00004 0.00000 -0.00004 2.05332 R17 5.67313 0.00002 0.00263 0.00000 0.00263 5.67576 R18 5.67482 0.00001 0.00125 0.00000 0.00125 5.67607 R19 5.67318 0.00000 0.00214 0.00000 0.00214 5.67532 R20 5.67153 0.00001 0.00475 0.00000 0.00475 5.67628 R21 5.26069 0.00000 -0.00053 0.00000 -0.00053 5.26017 R22 7.97959 -0.00001 0.01675 0.00000 0.01675 7.99634 R23 5.26067 0.00001 0.00059 0.00000 0.00059 5.26126 R24 8.02052 0.00001 -0.00612 0.00000 -0.00612 8.01439 R25 5.25336 0.00001 -0.00022 0.00000 -0.00021 5.25315 R26 5.48558 0.00001 0.00267 0.00000 0.00267 5.48824 R27 5.40453 0.00001 0.00010 0.00000 0.00010 5.40463 R28 5.30422 0.00000 0.00005 0.00000 0.00005 5.30427 R29 5.48622 0.00000 -0.00174 0.00000 -0.00174 5.48448 R30 5.40444 0.00001 0.00125 0.00000 0.00125 5.40568 R31 5.30484 0.00000 0.00014 0.00000 0.00014 5.30499 R32 5.25159 0.00001 0.00042 0.00000 0.00042 5.25201 R33 5.40599 0.00000 -0.00020 0.00000 -0.00020 5.40579 R34 5.30575 0.00000 -0.00036 0.00000 -0.00036 5.30539 R35 5.30559 0.00000 -0.00050 0.00000 -0.00050 5.30509 R36 5.40550 0.00000 -0.00081 0.00000 -0.00081 5.40469 A1 2.37204 0.00000 0.00431 0.00000 0.00431 2.37634 A2 2.37547 0.00000 0.00690 0.00000 0.00691 2.38237 A3 2.39685 0.00000 -0.00401 0.00000 -0.00401 2.39284 A4 2.39334 0.00000 -0.00685 0.00000 -0.00685 2.38649 A5 1.51422 0.00000 -0.00023 0.00000 -0.00023 1.51399 A6 1.51422 0.00000 0.00004 0.00000 0.00004 1.51426 A7 2.10459 0.00001 0.00015 0.00000 0.00015 2.10473 A8 2.10472 0.00001 0.00012 0.00000 0.00012 2.10483 A9 2.07388 -0.00002 -0.00026 0.00000 -0.00026 2.07362 A10 2.13451 0.00001 0.00009 0.00000 0.00009 2.13460 A11 2.03183 -0.00001 -0.00006 0.00000 -0.00006 2.03177 A12 2.11685 0.00000 -0.00002 0.00000 -0.00002 2.11682 A13 2.13441 0.00001 0.00014 0.00000 0.00014 2.13454 A14 2.03198 -0.00001 -0.00013 0.00000 -0.00013 2.03185 A15 2.11680 0.00000 -0.00001 0.00000 -0.00001 2.11679 A16 2.07398 0.00001 0.00009 0.00000 0.00009 2.07407 A17 2.09152 0.00000 -0.00003 0.00000 -0.00003 2.09150 A18 2.11768 -0.00001 -0.00006 0.00000 -0.00006 2.11762 A19 2.07402 0.00001 0.00006 0.00000 0.00006 2.07409 A20 2.09150 0.00000 -0.00001 0.00000 -0.00001 2.09149 A21 2.11766 -0.00001 -0.00005 0.00000 -0.00005 2.11761 A22 2.07557 0.00000 -0.00011 0.00000 -0.00011 2.07546 A23 2.10377 0.00000 0.00007 0.00000 0.00007 2.10384 A24 2.10385 0.00000 0.00004 0.00000 0.00004 2.10388 A25 1.46678 0.00000 -0.00102 0.00000 -0.00102 1.46576 A26 1.99320 0.00000 -0.00026 0.00000 -0.00026 1.99294 A27 1.70352 0.00000 -0.00287 0.00000 -0.00287 1.70065 A28 1.46670 0.00000 -0.00050 0.00000 -0.00050 1.46620 A29 1.70337 0.00000 -0.00313 0.00000 -0.00313 1.70024 A30 1.99340 0.00000 -0.00077 0.00000 -0.00077 1.99263 A31 1.99372 0.00000 -0.00136 0.00000 -0.00135 1.99236 A32 1.69686 0.00000 0.00030 0.00000 0.00030 1.69716 A33 1.99363 0.00000 -0.00076 0.00000 -0.00076 1.99287 A34 1.69691 0.00000 0.00085 0.00000 0.00085 1.69775 A35 1.54238 0.00000 -0.00104 0.00000 -0.00104 1.54134 A36 3.00259 0.00000 -0.00126 0.00000 -0.00126 3.00133 A37 1.54113 0.00000 0.00034 0.00000 0.00034 1.54147 A38 1.54235 0.00000 -0.00068 0.00000 -0.00068 1.54167 A39 2.27984 0.00000 -0.00211 0.00000 -0.00211 2.27772 A40 1.54130 0.00000 0.00005 0.00000 0.00005 1.54135 A41 1.65063 0.00000 0.00058 0.00000 0.00058 1.65121 A42 2.08950 0.00000 0.00009 0.00000 0.00009 2.08959 A43 1.87983 0.00000 0.00100 0.00000 0.00100 1.88084 A44 1.57065 0.00000 0.00004 0.00000 0.00004 1.57069 A45 2.07755 0.00000 -0.00024 0.00000 -0.00024 2.07731 A46 2.59490 0.00000 -0.00071 0.00000 -0.00071 2.59418 A47 2.16652 0.00000 -0.00186 0.00000 -0.00187 2.16466 A48 1.65036 0.00000 0.00107 0.00000 0.00107 1.65143 A49 2.08955 0.00000 0.00031 0.00000 0.00031 2.08986 A50 1.87976 0.00000 0.00128 0.00000 0.00128 1.88105 A51 1.57062 0.00000 0.00008 0.00000 0.00008 1.57070 A52 2.07682 0.00000 0.00006 0.00000 0.00006 2.07688 A53 2.59465 0.00000 -0.00064 0.00000 -0.00064 2.59401 A54 2.16604 0.00000 -0.00202 0.00000 -0.00202 2.16402 A55 1.65156 0.00000 0.00067 0.00000 0.00067 1.65222 A56 2.09051 0.00000 0.00038 0.00000 0.00038 2.09089 A57 1.88739 0.00000 -0.00224 0.00000 -0.00224 1.88515 A58 1.57085 0.00000 0.00076 0.00000 0.00076 1.57161 A59 2.59054 0.00000 0.00230 0.00000 0.00230 2.59284 A60 2.07686 0.00000 0.00044 0.00000 0.00044 2.07729 A61 2.15393 0.00000 0.00375 0.00000 0.00375 2.15767 A62 1.65191 0.00000 -0.00061 0.00000 -0.00061 1.65129 A63 1.88747 0.00000 -0.00324 0.00000 -0.00324 1.88423 A64 2.09079 0.00000 -0.00090 0.00000 -0.00090 2.08989 A65 1.57106 0.00000 -0.00088 0.00000 -0.00088 1.57019 A66 2.59077 0.00000 0.00085 0.00000 0.00085 2.59162 A67 2.07763 0.00000 -0.00051 0.00000 -0.00051 2.07713 A68 2.15410 0.00000 0.00487 0.00000 0.00487 2.15897 D1 -2.40281 0.00000 0.00770 0.00000 0.00769 -2.39511 D2 0.73717 0.00000 0.00925 0.00000 0.00925 0.74642 D3 2.37484 0.00000 -0.00347 0.00000 -0.00347 2.37137 D4 -0.76837 0.00001 -0.00192 0.00000 -0.00192 -0.77028 D5 0.75695 0.00001 -0.00649 0.00000 -0.00650 0.75046 D6 -2.38625 0.00001 -0.00494 0.00000 -0.00494 -2.39119 D7 -0.79287 0.00000 0.00539 0.00000 0.00539 -0.78747 D8 2.34711 0.00000 0.00695 0.00000 0.00695 2.35406 D9 -3.13000 0.00001 -0.00911 0.00000 -0.00910 -3.13910 D10 2.21284 0.00001 -0.00925 0.00000 -0.00925 2.20359 D11 -1.46335 0.00000 -0.01110 0.00000 -0.01110 -1.47445 D12 -0.00074 0.00000 0.00052 0.00000 0.00052 -0.00022 D13 -0.94109 0.00000 0.00037 0.00000 0.00037 -0.94072 D14 1.66591 0.00000 -0.00148 0.00000 -0.00148 1.66443 D15 3.12427 0.00000 0.00557 0.00000 0.00557 3.12984 D16 -2.21896 0.00000 0.00575 0.00000 0.00575 -2.21321 D17 1.45820 0.00000 0.00709 0.00000 0.00709 1.46530 D18 0.00047 0.00000 -0.00038 0.00000 -0.00038 0.00009 D19 0.94043 0.00000 -0.00021 0.00000 -0.00021 0.94022 D20 -1.66560 0.00000 0.00114 0.00000 0.00114 -1.66446 D21 3.12967 -0.00001 0.00938 0.00000 0.00938 3.13905 D22 2.18920 -0.00001 0.00945 0.00000 0.00945 2.19865 D23 -1.49757 -0.00001 0.01369 0.00000 0.01369 -1.48387 D24 0.00074 0.00000 -0.00052 0.00000 -0.00052 0.00022 D25 -0.93973 0.00000 -0.00045 0.00000 -0.00045 -0.94018 D26 1.65669 0.00000 0.00379 0.00000 0.00379 1.66048 D27 -3.12393 0.00000 -0.00586 0.00000 -0.00586 -3.12979 D28 1.50280 0.00001 -0.00910 0.00000 -0.00910 1.49370 D29 -2.18306 0.00000 -0.00634 0.00000 -0.00634 -2.18940 D30 -0.00047 0.00000 0.00038 0.00000 0.00038 -0.00009 D31 -1.65693 0.00001 -0.00286 0.00000 -0.00286 -1.65979 D32 0.94040 0.00000 -0.00010 0.00000 -0.00009 0.94030 D33 3.13995 0.00000 0.00157 0.00000 0.00157 3.14153 D34 -0.00161 0.00000 0.00160 0.00000 0.00160 -0.00001 D35 -0.00005 0.00000 0.00005 0.00000 0.00005 -0.00001 D36 3.14157 0.00000 0.00008 0.00000 0.00008 -3.14154 D37 -3.13994 0.00000 -0.00158 0.00000 -0.00158 -3.14152 D38 0.00167 0.00000 -0.00163 0.00000 -0.00163 0.00004 D39 0.00006 0.00000 -0.00005 0.00000 -0.00005 0.00001 D40 -3.14151 0.00000 -0.00010 0.00000 -0.00010 3.14158 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D43 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D44 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D45 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D46 3.14153 0.00000 0.00001 0.00000 0.00001 3.14155 D47 3.14156 0.00000 0.00006 0.00000 0.00006 -3.14157 D48 -0.00008 0.00000 0.00007 0.00000 0.00007 -0.00002 D49 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 D50 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14159 D51 -3.14154 0.00000 -0.00005 0.00000 -0.00005 -3.14159 D52 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00001 D53 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 D54 3.14156 0.00000 0.00004 0.00000 0.00004 3.14159 D55 -3.14158 0.00000 0.00003 0.00000 0.00003 -3.14155 D56 0.00001 0.00000 0.00003 0.00000 0.00003 0.00004 D57 0.00072 0.00000 -0.00050 0.00000 -0.00050 0.00022 D58 0.91208 0.00000 -0.00133 0.00000 -0.00133 0.91075 D59 -0.68730 0.00000 0.00115 0.00000 0.00115 -0.68615 D60 -0.00046 0.00000 0.00038 0.00000 0.00038 -0.00008 D61 0.68754 0.00000 -0.00102 0.00000 -0.00102 0.68652 D62 -0.91177 0.00000 0.00126 0.00000 0.00126 -0.91051 D63 -0.00072 0.00000 0.00051 0.00000 0.00051 -0.00022 D64 0.91002 0.00000 0.00009 0.00000 0.00009 0.91012 D65 -0.68521 0.00000 0.00008 0.00000 0.00008 -0.68513 D66 0.00046 0.00000 -0.00038 0.00000 -0.00038 0.00008 D67 -0.91002 0.00000 -0.00062 0.00000 -0.00062 -0.91063 D68 0.68504 0.00000 0.00004 0.00000 0.00004 0.68508 D69 -0.00007 0.00000 0.00019 0.00000 0.00019 0.00013 D70 -0.95205 0.00000 0.00014 0.00000 0.00014 -0.95191 D71 0.95161 0.00000 -0.00025 0.00000 -0.00025 0.95135 D72 -0.00038 0.00000 -0.00030 0.00000 -0.00030 -0.00069 D73 0.00007 0.00000 -0.00020 0.00000 -0.00020 -0.00013 D74 0.33298 0.00000 -0.00906 0.00000 -0.00906 0.32391 D75 -0.30916 0.00000 -0.00430 0.00000 -0.00430 -0.31345 D76 0.02375 0.00001 -0.01316 0.00000 -0.01316 0.01060 D77 0.00007 0.00000 -0.00020 0.00000 -0.00020 -0.00014 D78 -0.33259 -0.00001 0.00754 0.00000 0.00754 -0.32506 D79 0.30924 0.00000 0.00358 0.00000 0.00359 0.31282 D80 -0.02342 -0.00001 0.01132 0.00000 0.01132 -0.01210 D81 -0.00007 0.00000 0.00019 0.00000 0.00019 0.00013 D82 -0.95161 0.00000 0.00081 0.00000 0.00081 -0.95080 D83 0.95148 0.00000 0.00111 0.00000 0.00111 0.95259 D84 -0.00007 0.00000 0.00172 0.00000 0.00172 0.00166 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.049140 0.001800 NO RMS Displacement 0.006368 0.001200 NO Predicted change in Energy=-4.294017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:37:55 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.012254 0.006801 -0.257560 2 7 0 0.003963 -0.006701 2.122089 3 6 0 1.172226 -0.012958 2.818269 4 6 0 -1.169041 -0.008228 2.810248 5 6 0 1.209289 -0.020931 4.222985 6 6 0 -1.215678 -0.016028 4.214728 7 6 0 -0.005641 -0.022494 4.934267 8 1 0 2.084925 -0.011423 2.230153 9 1 0 -2.077722 -0.003048 2.215980 10 1 0 2.164842 -0.025745 4.737964 11 1 0 -2.174720 -0.016928 4.723197 12 1 0 -0.009333 -0.028592 6.020812 13 47 0 -0.003752 0.050329 -4.616361 14 47 0 -1.466143 1.398624 -2.365936 15 47 0 -1.428921 -1.380840 -2.393176 16 47 0 1.473061 -1.341596 -2.402521 17 47 0 1.437836 1.437296 -2.375668 18 47 0 0.033891 -2.727967 -4.449450 19 47 0 3.847824 0.082928 -2.864301 20 47 0 -0.039703 2.825275 -4.393148 21 47 0 -3.845771 -0.018510 -2.821779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379701 0.000000 3 C 3.287347 1.359980 0.000000 4 C 3.287420 1.359965 2.341286 0.000000 5 C 4.637773 2.422143 1.405227 2.766305 0.000000 6 C 4.637855 2.422137 2.766260 1.405275 2.424986 7 C 5.191941 2.812239 2.421758 2.421809 1.407829 8 H 3.238057 2.083772 1.085773 3.305271 2.176742 9 H 3.238287 2.083805 3.305301 1.085764 3.851342 10 H 5.439665 3.393017 2.161175 3.851126 1.085499 11 H 5.439795 3.393012 3.851080 2.161213 3.420782 12 H 6.278509 3.898808 3.413592 3.413658 2.171931 13 Ag 4.359048 6.738696 7.527327 7.517703 8.922476 14 Ag 2.927128 4.927323 5.985777 5.372186 7.251686 15 Ag 2.926327 4.932447 5.982995 5.387692 7.251420 16 Ag 2.924549 4.940879 5.395593 5.994292 6.760995 17 Ag 2.926598 4.936692 5.399144 5.981561 6.761721 18 Ag 5.005134 7.112757 7.841353 7.845205 9.160826 19 Ag 4.638156 6.296617 6.281689 7.574810 7.563218 20 Ag 5.004955 7.104245 7.844034 7.822599 9.159618 21 Ag 4.632518 6.265973 7.549203 6.235761 8.670775 6 7 8 9 10 6 C 0.000000 7 C 1.407823 0.000000 8 H 3.851304 3.418015 0.000000 9 H 2.176760 3.418038 4.162680 0.000000 10 H 3.420787 2.179345 2.509125 4.935612 0.000000 11 H 1.085497 2.179331 4.935573 2.509131 4.339596 12 H 2.171950 1.086569 4.330741 4.330778 2.524430 13 Ag 8.914107 9.550906 7.158291 7.140384 9.602707 14 Ag 6.735659 7.579288 5.976817 4.830390 8.104213 15 Ag 6.750747 7.586980 5.966371 4.854233 8.099665 16 Ag 7.264601 7.599674 4.858539 5.977485 7.293596 17 Ag 7.251662 7.592744 4.871457 5.959611 7.298821 18 Ag 9.164279 9.766028 7.496896 7.504136 9.810787 19 Ag 8.704108 8.699309 5.391676 7.805687 7.787083 20 Ag 9.140648 9.752518 7.511924 7.472182 9.816595 21 Ag 7.511979 8.654644 7.790714 5.339031 9.658014 11 12 13 14 15 11 H 0.000000 12 H 2.524449 0.000000 13 Ag 9.588795 10.637468 0.000000 14 Ag 7.263723 8.631152 3.003481 0.000000 15 Ag 7.284178 8.639387 3.003648 2.779847 0.000000 16 Ag 8.113995 8.652977 3.003252 4.018589 2.902262 17 Ag 8.096864 8.645462 3.003757 2.904252 4.020011 18 Ag 9.816576 10.812719 2.783560 4.860029 2.860565 19 Ag 9.687680 9.686864 4.231479 5.497060 5.496236 20 Ag 9.784895 10.797965 2.784141 2.860009 4.860166 21 Ag 7.727812 9.638972 4.241035 2.806901 2.807278 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779245 0.000000 18 Ag 2.860621 4.860149 0.000000 19 Ag 2.807492 2.807333 4.995990 0.000000 20 Ag 4.859410 2.860040 5.554015 4.997070 0.000000 21 Ag 5.496936 5.498626 5.004223 7.694381 5.004245 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108209 -0.038684 -0.008508 2 7 0 -4.487791 -0.062419 -0.005973 3 6 0 -5.168228 -1.239831 -0.021786 4 6 0 -5.191652 1.101103 0.011384 5 6 0 -6.572341 -1.295793 -0.020803 6 6 0 -6.596653 1.128828 0.013557 7 6 0 -7.299887 -0.090664 -0.002816 8 1 0 -4.567898 -2.144444 -0.035298 9 1 0 -4.609633 2.017610 0.023644 10 1 0 -7.074448 -2.258096 -0.033798 11 1 0 -7.117964 2.080846 0.027735 12 1 0 -8.386400 -0.101596 -0.001592 13 47 0 2.250179 0.035752 0.006022 14 47 0 -0.010401 1.451176 1.387054 15 47 0 -0.001730 1.447902 -1.392777 16 47 0 0.046897 -1.453949 -1.388918 17 47 0 0.038636 -1.452660 1.390314 18 47 0 2.064734 0.029417 -2.771347 19 47 0 0.550323 -3.839283 0.003474 20 47 0 2.045543 0.035159 2.782632 21 47 0 0.403677 3.853697 -0.004034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762682 0.0696423 0.0565711 Leave Link 202 at Fri Jul 18 03:38:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.1120793791 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 Fri Jul 18 03:38:17 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= 42538 LenC2= 6826 LenP2D= 27720. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 03:38:42 2008, MaxMem= 1009254400 cpu: 60.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:38:53 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.7932172599 Leave Link 401 at Fri Jul 18 03:39:21 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30536271274 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30536271274 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-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=1.68D-04 MaxDP=3.59D-03 OVMax= 3.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.38D-05 CP: 1.00D+00 E= -1706.30555530638 Delta-E= -0.000192593635 Rises=F Damp=T DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30555530638 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-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= 0.061 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.03D-03 DE=-1.93D-04 OVMax= 1.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 2.17D+00 E= -1706.30576327409 Delta-E= -0.000207967711 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576327409 IErMin= 3 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 4.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.655D+00 0.123D+01 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.654D+00 0.123D+01 0.422D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=3.56D-04 DE=-2.08D-04 OVMax= 8.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-06 CP: 1.00D+00 2.19D+00 5.04D-01 E= -1706.30576674546 Delta-E= -0.000003471372 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576674546 IErMin= 4 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D+00 0.467D+00 0.234D+00 0.548D+00 Coeff: -0.249D+00 0.467D+00 0.234D+00 0.548D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=1.47D-04 DE=-3.47D-06 OVMax= 3.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 2.19D+00 5.66D-01 6.51D-01 E= -1706.30576694557 Delta-E= -0.000000200110 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576694557 IErMin= 5 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.380D-01 0.678D-01 0.359D+00 0.557D+00 Coeff: -0.210D-01 0.380D-01 0.678D-01 0.359D+00 0.557D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=7.37D-05 DE=-2.00D-07 OVMax= 1.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 2.19D+00 5.46D-01 7.55D-01 7.22D-01 E= -1706.30576699730 Delta-E= -0.000000051729 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576699730 IErMin= 6 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-02-0.192D-01 0.189D-01 0.155D+00 0.325D+00 0.511D+00 Coeff: 0.979D-02-0.192D-01 0.189D-01 0.155D+00 0.325D+00 0.511D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.78D-05 DE=-5.17D-08 OVMax= 3.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 2.19D+00 5.56D-01 7.57D-01 7.55D-01 CP: 7.00D-01 E= -1706.30576700155 Delta-E= -0.000000004253 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576700155 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 5.48D-10 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-02-0.148D-01 0.211D-02 0.456D-01 0.118D+00 0.308D+00 Coeff-Com: 0.533D+00 Coeff: 0.775D-02-0.148D-01 0.211D-02 0.456D-01 0.118D+00 0.308D+00 Coeff: 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=6.14D-06 DE=-4.25D-09 OVMax= 1.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 2.19D+00 5.60D-01 7.56D-01 7.52D-01 CP: 7.30D-01 7.57D-01 E= -1706.30576700047 Delta-E= 0.000000001079 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576700155 IErMin= 8 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 5.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.478D-02-0.184D-02 0.238D-02 0.136D-01 0.907D-01 Coeff-Com: 0.312D+00 0.586D+00 Coeff: 0.253D-02-0.478D-02-0.184D-02 0.238D-02 0.136D-01 0.907D-01 Coeff: 0.312D+00 0.586D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.97D-06 DE= 1.08D-09 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 2.19D+00 5.57D-01 7.60D-01 7.54D-01 CP: 7.48D-01 8.29D-01 6.15D-01 E= -1706.30576700136 Delta-E= -0.000000000890 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576700155 IErMin= 9 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.129D-02-0.149D-02-0.441D-02-0.495D-02 0.237D-01 Coeff-Com: 0.139D+00 0.379D+00 0.470D+00 Coeff: 0.693D-03-0.129D-02-0.149D-02-0.441D-02-0.495D-02 0.237D-01 Coeff: 0.139D+00 0.379D+00 0.470D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.44D-06 DE=-8.90D-10 OVMax= 4.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 2.19D+00 5.58D-01 7.60D-01 7.58D-01 CP: 7.51D-01 8.26D-01 7.11D-01 7.08D-01 E= -1706.30576700147 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576700155 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 6.85D-13 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.246D-03-0.442D-03-0.318D-02-0.571D-02-0.618D-02 Coeff-Com: 0.105D-01 0.869D-01 0.229D+00 0.689D+00 Coeff: -0.123D-03 0.246D-03-0.442D-03-0.318D-02-0.571D-02-0.618D-02 Coeff: 0.105D-01 0.869D-01 0.229D+00 0.689D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.23D-07 DE=-1.12D-10 OVMax= 1.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.75D-09 CP: 1.00D+00 2.19D+00 5.58D-01 7.60D-01 7.59D-01 CP: 7.54D-01 8.41D-01 7.30D-01 7.15D-01 9.37D-01 E= -1706.30576700092 Delta-E= 0.000000000558 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1706.30576700155 IErMin=11 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 8.98D-14 BMatP= 6.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.235D-03-0.117D-03-0.126D-02-0.263D-02-0.460D-02 Coeff-Com: -0.502D-02 0.950D-02 0.833D-01 0.343D+00 0.578D+00 Coeff: -0.121D-03 0.235D-03-0.117D-03-0.126D-02-0.263D-02-0.460D-02 Coeff: -0.502D-02 0.950D-02 0.833D-01 0.343D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.86D-07 DE= 5.58D-10 OVMax= 4.69D-07 SCF Done: E(RB+HF-LYP) = -1706.30576700 A.U. after 11 cycles Convg = 0.3774D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864792290105D+02 PE=-1.014381861067D+04 EE= 4.433921535283D+03 Leave Link 502 at Fri Jul 18 03:46:45 2008, MaxMem= 1009254400 cpu: 1726.3 (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= 42538 LenC2= 6826 LenP2D= 27720. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:47:19 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:47:30 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 03:50:07 2008, MaxMem= 1009254400 cpu: 583.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.02141944D+00-3.67459743D-02 7.42857544D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000016719 0.000032014 -0.000011126 2 7 -0.000010773 -0.000019580 0.000058313 3 6 -0.000028229 0.000007942 -0.000046066 4 6 0.000027537 -0.000001378 -0.000043268 5 6 -0.000006568 0.000001248 0.000024112 6 6 0.000004754 0.000000661 0.000022024 7 6 -0.000001650 -0.000000853 -0.000024471 8 1 0.000003001 -0.000001671 0.000000378 9 1 -0.000003854 -0.000002001 -0.000001538 10 1 0.000000777 -0.000000486 0.000000501 11 1 -0.000003577 -0.000000318 -0.000001071 12 1 -0.000001896 -0.000000039 0.000005006 13 47 0.000014503 0.000018613 0.000042287 14 47 0.000028970 -0.000013648 -0.000013646 15 47 -0.000003159 0.000006255 -0.000008146 16 47 0.000009411 -0.000001583 0.000000912 17 47 -0.000034071 -0.000028744 0.000002429 18 47 -0.000003606 0.000002280 0.000004093 19 47 -0.000008705 0.000005845 -0.000010154 20 47 0.000000655 -0.000006035 -0.000000885 21 47 -0.000000238 0.000001477 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058313 RMS 0.000017275 Leave Link 716 at Fri Jul 18 03:50:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036677 RMS 0.000005696 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 89 87 Eigenvalues --- 0.00001 0.00020 0.00049 0.00189 0.00375 Eigenvalues --- 0.00683 0.00879 0.01201 0.01508 0.01629 Eigenvalues --- 0.01890 0.02000 0.02001 0.02004 0.02043 Eigenvalues --- 0.02065 0.02139 0.02160 0.02453 0.02645 Eigenvalues --- 0.02775 0.03099 0.03219 0.03505 0.03759 Eigenvalues --- 0.04726 0.05759 0.05874 0.06600 0.06925 Eigenvalues --- 0.07241 0.07893 0.08514 0.08731 0.09319 Eigenvalues --- 0.10427 0.12602 0.16000 0.16000 0.16001 Eigenvalues --- 0.16099 0.16414 0.22000 0.22140 0.25008 Eigenvalues --- 0.27911 0.35039 0.35092 0.35201 0.35244 Eigenvalues --- 0.36339 0.40804 0.42551 0.44570 0.46864 Eigenvalues --- 0.53633 0.905641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52848305D-07. Quartic linear search produced a step of -0.92993. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.00922940 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49698 -0.00001 0.00002 0.00025 0.00026 4.49725 R2 5.53147 -0.00001 -0.00001 -0.00084 -0.00085 5.53062 R3 5.52996 0.00000 -0.00006 -0.00015 -0.00021 5.52975 R4 5.52660 0.00000 -0.00001 0.00060 0.00060 5.52719 R5 5.53047 -0.00001 0.00018 0.00177 0.00195 5.53242 R6 2.56999 -0.00004 0.00001 0.00017 0.00018 2.57017 R7 2.56996 -0.00004 0.00001 0.00018 0.00019 2.57015 R8 2.65549 0.00001 0.00000 -0.00005 -0.00005 2.65544 R9 2.05181 0.00000 0.00000 -0.00002 -0.00002 2.05179 R10 2.65559 0.00001 -0.00001 -0.00010 -0.00011 2.65548 R11 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R12 2.66041 -0.00001 0.00000 0.00003 0.00003 2.66044 R13 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05129 R14 2.66040 -0.00001 0.00000 0.00003 0.00004 2.66044 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05332 0.00001 0.00000 -0.00003 -0.00003 2.05329 R17 5.67576 -0.00001 0.00012 0.00129 0.00141 5.67717 R18 5.67607 0.00000 0.00006 0.00024 0.00030 5.67637 R19 5.67532 0.00000 0.00010 0.00082 0.00092 5.67624 R20 5.67628 -0.00002 0.00022 0.00277 0.00299 5.67926 R21 5.26017 0.00000 -0.00002 0.00007 0.00004 5.26020 R22 7.99634 -0.00001 0.00077 0.00948 0.01024 8.00658 R23 5.26126 -0.00001 0.00003 0.00014 0.00016 5.26142 R24 8.01439 0.00000 -0.00028 -0.00484 -0.00512 8.00928 R25 5.25315 -0.00001 -0.00001 -0.00012 -0.00014 5.25301 R26 5.48824 -0.00001 0.00012 0.00105 0.00118 5.48942 R27 5.40463 0.00000 0.00000 0.00000 0.00000 5.40464 R28 5.30427 0.00000 0.00000 0.00014 0.00015 5.30442 R29 5.48448 0.00001 -0.00008 -0.00012 -0.00019 5.48429 R30 5.40568 -0.00001 0.00006 0.00085 0.00091 5.40659 R31 5.30499 0.00000 0.00001 -0.00057 -0.00057 5.30442 R32 5.25201 -0.00001 0.00002 0.00022 0.00022 5.25224 R33 5.40579 0.00000 -0.00001 -0.00034 -0.00035 5.40544 R34 5.30539 0.00000 -0.00002 -0.00058 -0.00060 5.30479 R35 5.30509 0.00000 -0.00002 -0.00045 -0.00047 5.30462 R36 5.40469 0.00000 -0.00004 -0.00033 -0.00036 5.40433 A1 2.37634 0.00000 0.00020 0.00395 0.00414 2.38049 A2 2.38237 0.00000 0.00032 0.00281 0.00312 2.38549 A3 2.39284 0.00000 -0.00019 -0.00382 -0.00401 2.38884 A4 2.38649 0.00000 -0.00032 -0.00281 -0.00313 2.38335 A5 1.51399 0.00000 -0.00001 -0.00012 -0.00013 1.51386 A6 1.51426 0.00000 0.00000 0.00007 0.00007 1.51433 A7 2.10473 -0.00001 0.00001 0.00011 0.00011 2.10485 A8 2.10483 -0.00001 0.00001 0.00010 0.00011 2.10494 A9 2.07362 0.00002 -0.00001 -0.00021 -0.00022 2.07340 A10 2.13460 -0.00001 0.00000 0.00007 0.00008 2.13467 A11 2.03177 0.00000 0.00000 -0.00006 -0.00007 2.03170 A12 2.11682 0.00000 0.00000 -0.00001 -0.00001 2.11682 A13 2.13454 -0.00001 0.00001 0.00011 0.00011 2.13465 A14 2.03185 0.00000 -0.00001 -0.00011 -0.00011 2.03174 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07407 -0.00001 0.00000 0.00007 0.00007 2.07414 A17 2.09150 0.00000 0.00000 -0.00002 -0.00003 2.09147 A18 2.11762 0.00000 0.00000 -0.00004 -0.00004 2.11758 A19 2.07409 -0.00001 0.00000 0.00005 0.00006 2.07414 A20 2.09149 0.00000 0.00000 -0.00002 -0.00002 2.09147 A21 2.11761 0.00000 0.00000 -0.00004 -0.00004 2.11757 A22 2.07546 0.00000 -0.00001 -0.00009 -0.00009 2.07537 A23 2.10384 0.00000 0.00000 0.00005 0.00006 2.10390 A24 2.10388 0.00000 0.00000 0.00003 0.00003 2.10392 A25 1.46576 0.00000 -0.00005 -0.00049 -0.00054 1.46523 A26 1.99294 0.00000 -0.00001 -0.00005 -0.00006 1.99288 A27 1.70065 0.00000 -0.00013 -0.00172 -0.00185 1.69879 A28 1.46620 0.00000 -0.00002 -0.00015 -0.00017 1.46603 A29 1.70024 0.00000 -0.00014 -0.00161 -0.00175 1.69849 A30 1.99263 0.00000 -0.00004 -0.00034 -0.00037 1.99226 A31 1.99236 0.00000 -0.00006 -0.00070 -0.00076 1.99160 A32 1.69716 0.00000 0.00001 0.00048 0.00050 1.69766 A33 1.99287 0.00000 -0.00004 -0.00044 -0.00048 1.99239 A34 1.69775 0.00000 0.00004 0.00063 0.00066 1.69842 A35 1.54134 0.00000 -0.00005 -0.00061 -0.00065 1.54069 A36 3.00133 0.00000 -0.00006 -0.00062 -0.00068 3.00065 A37 1.54147 0.00000 0.00002 0.00032 0.00034 1.54181 A38 1.54167 0.00000 -0.00003 -0.00042 -0.00046 1.54122 A39 2.27772 0.00000 -0.00010 -0.00102 -0.00111 2.27661 A40 1.54135 0.00000 0.00000 0.00006 0.00006 1.54141 A41 1.65121 0.00000 0.00003 0.00040 0.00042 1.65163 A42 2.08959 0.00000 0.00000 0.00017 0.00018 2.08977 A43 1.88084 0.00000 0.00005 0.00080 0.00084 1.88168 A44 1.57069 0.00000 0.00000 0.00019 0.00019 1.57088 A45 2.07731 0.00000 -0.00001 -0.00021 -0.00022 2.07709 A46 2.59418 0.00000 -0.00003 -0.00049 -0.00053 2.59366 A47 2.16466 0.00000 -0.00009 -0.00151 -0.00160 2.16306 A48 1.65143 0.00000 0.00005 0.00047 0.00052 1.65195 A49 2.08986 0.00000 0.00001 0.00000 0.00002 2.08988 A50 1.88105 0.00000 0.00006 0.00080 0.00086 1.88191 A51 1.57070 0.00000 0.00000 -0.00013 -0.00012 1.57057 A52 2.07688 0.00000 0.00000 0.00015 0.00015 2.07703 A53 2.59401 0.00000 -0.00003 -0.00054 -0.00057 2.59345 A54 2.16402 0.00000 -0.00009 -0.00112 -0.00121 2.16281 A55 1.65222 0.00000 0.00003 0.00021 0.00024 1.65247 A56 2.09089 0.00000 0.00002 0.00014 0.00015 2.09105 A57 1.88515 0.00000 -0.00010 -0.00140 -0.00150 1.88365 A58 1.57161 0.00000 0.00003 0.00035 0.00038 1.57200 A59 2.59284 0.00000 0.00010 0.00124 0.00134 2.59418 A60 2.07729 0.00000 0.00002 0.00045 0.00047 2.07776 A61 2.15767 0.00000 0.00017 0.00238 0.00255 2.16023 A62 1.65129 0.00000 -0.00003 -0.00039 -0.00042 1.65088 A63 1.88423 0.00000 -0.00015 -0.00173 -0.00188 1.88235 A64 2.08989 0.00000 -0.00004 -0.00055 -0.00059 2.08930 A65 1.57019 0.00000 -0.00004 -0.00041 -0.00045 1.56974 A66 2.59162 0.00000 0.00004 0.00051 0.00054 2.59217 A67 2.07713 0.00000 -0.00002 -0.00043 -0.00045 2.07667 A68 2.15897 0.00000 0.00022 0.00267 0.00289 2.16186 D1 -2.39511 0.00000 0.00036 0.01648 0.01685 -2.37826 D2 0.74642 0.00000 0.00043 0.01771 0.01816 0.76458 D3 2.37137 0.00000 -0.00016 0.00964 0.00946 2.38083 D4 -0.77028 0.00000 -0.00009 0.01087 0.01077 -0.75952 D5 0.75046 0.00001 -0.00030 0.01083 0.01055 0.76101 D6 -2.39119 0.00000 -0.00023 0.01206 0.01186 -2.37934 D7 -0.78747 0.00000 0.00025 0.01801 0.01824 -0.76923 D8 2.35406 0.00000 0.00032 0.01925 0.01955 2.37361 D9 -3.13910 0.00000 -0.00042 -0.00345 -0.00389 3.14020 D10 2.20359 0.00000 -0.00043 -0.00352 -0.00397 2.19962 D11 -1.47445 0.00001 -0.00051 -0.00489 -0.00542 -1.47987 D12 -0.00022 0.00000 0.00002 0.00039 0.00042 0.00019 D13 -0.94072 0.00000 0.00002 0.00032 0.00034 -0.94038 D14 1.66443 0.00000 -0.00007 -0.00106 -0.00112 1.66331 D15 3.12984 0.00000 0.00026 0.00550 0.00577 3.13561 D16 -2.21321 0.00000 0.00027 0.00569 0.00598 -2.20723 D17 1.46530 0.00000 0.00033 0.00655 0.00690 1.47219 D18 0.00009 0.00000 -0.00002 -0.00022 -0.00024 -0.00015 D19 0.94022 0.00000 -0.00001 -0.00002 -0.00003 0.94019 D20 -1.66446 0.00000 0.00005 0.00084 0.00089 -1.66357 D21 3.13905 0.00000 0.00043 0.00354 0.00395 -3.14018 D22 2.19865 0.00000 0.00043 0.00349 0.00391 2.20256 D23 -1.48387 -0.00001 0.00063 0.00606 0.00667 -1.47721 D24 0.00022 0.00000 -0.00002 -0.00039 -0.00042 -0.00019 D25 -0.94018 0.00000 -0.00002 -0.00044 -0.00046 -0.94064 D26 1.66048 0.00000 0.00017 0.00213 0.00231 1.66278 D27 -3.12979 0.00000 -0.00027 -0.00559 -0.00584 -3.13562 D28 1.49370 0.00000 -0.00042 -0.00744 -0.00784 1.48586 D29 -2.18940 0.00000 -0.00029 -0.00595 -0.00622 -2.19562 D30 -0.00009 0.00000 0.00002 0.00022 0.00023 0.00015 D31 -1.65979 0.00000 -0.00013 -0.00163 -0.00176 -1.66155 D32 0.94030 0.00000 0.00000 -0.00014 -0.00015 0.94016 D33 3.14153 0.00000 0.00007 0.00126 0.00133 -3.14033 D34 -0.00001 0.00000 0.00007 0.00124 0.00132 0.00131 D35 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D36 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D37 -3.14152 0.00000 -0.00007 -0.00127 -0.00134 3.14033 D38 0.00004 0.00000 -0.00007 -0.00131 -0.00138 -0.00134 D39 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D40 3.14158 0.00000 0.00000 -0.00009 -0.00010 3.14148 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D43 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D44 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00004 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D47 -3.14157 0.00000 0.00000 0.00005 0.00005 -3.14151 D48 -0.00002 0.00000 0.00000 0.00009 0.00010 0.00008 D49 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D50 -3.14159 0.00000 0.00000 -0.00004 -0.00005 3.14155 D51 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D52 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D53 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D54 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D55 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D56 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D57 0.00022 0.00000 -0.00002 -0.00038 -0.00041 -0.00019 D58 0.91075 0.00000 -0.00006 -0.00089 -0.00095 0.90980 D59 -0.68615 0.00000 0.00005 0.00057 0.00062 -0.68553 D60 -0.00008 0.00000 0.00002 0.00021 0.00023 0.00015 D61 0.68652 0.00000 -0.00005 -0.00062 -0.00066 0.68585 D62 -0.91051 0.00000 0.00006 0.00063 0.00069 -0.90983 D63 -0.00022 0.00000 0.00002 0.00038 0.00041 0.00019 D64 0.91012 0.00000 0.00000 0.00021 0.00021 0.91033 D65 -0.68513 0.00000 0.00000 0.00002 0.00002 -0.68510 D66 0.00008 0.00000 -0.00002 -0.00021 -0.00023 -0.00015 D67 -0.91063 0.00000 -0.00003 -0.00050 -0.00053 -0.91117 D68 0.68508 0.00000 0.00000 0.00007 0.00007 0.68515 D69 0.00013 0.00000 0.00001 0.00011 0.00012 0.00025 D70 -0.95191 0.00000 0.00001 0.00044 0.00044 -0.95147 D71 0.95135 0.00000 -0.00001 0.00011 0.00009 0.95145 D72 -0.00069 0.00000 -0.00001 0.00043 0.00041 -0.00027 D73 -0.00013 0.00000 -0.00001 -0.00012 -0.00013 -0.00026 D74 0.32391 0.00000 -0.00042 -0.00524 -0.00566 0.31825 D75 -0.31345 0.00000 -0.00020 -0.00293 -0.00312 -0.31657 D76 0.01060 0.00000 -0.00060 -0.00805 -0.00865 0.00194 D77 -0.00014 0.00000 -0.00001 -0.00012 -0.00013 -0.00026 D78 -0.32506 0.00000 0.00035 0.00441 0.00476 -0.32029 D79 0.31282 0.00000 0.00016 0.00251 0.00267 0.31550 D80 -0.01210 0.00000 0.00052 0.00704 0.00756 -0.00453 D81 0.00013 0.00000 0.00001 0.00011 0.00012 0.00025 D82 -0.95080 0.00000 0.00004 0.00032 0.00036 -0.95045 D83 0.95259 0.00000 0.00005 0.00045 0.00050 0.95309 D84 0.00166 -0.00001 0.00008 0.00066 0.00074 0.00239 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.045089 0.001800 NO RMS Displacement 0.009234 0.001200 NO Predicted change in Energy=-4.984892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 03:50:29 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.003771 0.008779 -0.257759 2 7 0 0.001176 -0.004866 2.122042 3 6 0 1.171075 0.000235 2.815669 4 6 0 -1.170145 -0.019365 2.813112 5 6 0 1.211458 -0.008996 4.220257 6 6 0 -1.213408 -0.029300 4.217629 7 6 0 -0.001711 -0.024056 4.934416 8 1 0 2.082345 0.011954 2.225475 9 1 0 -2.080216 -0.022865 2.220971 10 1 0 2.168204 -0.004447 4.733011 11 1 0 -2.171202 -0.040788 4.728313 12 1 0 -0.002819 -0.031505 6.020942 13 47 0 -0.001519 0.048981 -4.617700 14 47 0 -1.463210 1.405087 -2.370516 15 47 0 -1.437298 -1.374446 -2.396157 16 47 0 1.464731 -1.346723 -2.398563 17 47 0 1.441536 1.432433 -2.373662 18 47 0 0.025690 -2.729282 -4.447904 19 47 0 3.847934 0.067068 -2.847753 20 47 0 -0.026099 2.824215 -4.395473 21 47 0 -3.846607 -0.002848 -2.835561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379841 0.000000 3 C 3.287648 1.360076 0.000000 4 C 3.287722 1.360067 2.341303 0.000000 5 C 4.638044 2.422252 1.405199 2.766261 0.000000 6 C 4.638110 2.422250 2.766246 1.405218 2.424952 7 C 5.192282 2.812442 2.421798 2.421816 1.407845 8 H 3.238354 2.083806 1.085763 3.305298 2.176704 9 H 3.238534 2.083820 3.305312 1.085758 3.851292 10 H 5.439920 3.393106 2.161131 3.851079 1.085495 11 H 5.440025 3.393105 3.851065 2.161149 3.420748 12 H 6.278833 3.898993 3.413621 3.413645 2.171967 13 Ag 4.360130 6.739957 7.525445 7.522455 8.920996 14 Ag 2.926679 4.931072 5.984111 5.383767 7.252019 15 Ag 2.926216 4.935492 5.988029 5.389258 7.256535 16 Ag 2.924865 4.937453 5.393399 5.988824 6.757400 17 Ag 2.927628 4.934756 5.390130 5.985919 6.753549 18 Ag 5.005475 7.112470 7.843575 7.841940 9.162043 19 Ag 4.635629 6.285028 6.264534 7.565314 7.544108 20 Ag 5.004823 7.105099 7.836368 7.833166 9.153657 21 Ag 4.633639 6.275609 7.557350 6.250698 8.681511 6 7 8 9 10 6 C 0.000000 7 C 1.407843 0.000000 8 H 3.851281 3.418033 0.000000 9 H 2.176704 3.418036 4.162709 0.000000 10 H 3.420750 2.179330 2.509059 4.935560 0.000000 11 H 1.085495 2.179323 4.935549 2.509056 4.339560 12 H 2.171973 1.086552 4.330747 4.330754 2.524448 13 Ag 8.918399 9.552395 7.153524 7.147976 9.599289 14 Ag 6.747112 7.585543 5.969499 4.847834 8.101484 15 Ag 6.752904 7.590901 5.972393 4.853657 8.105651 16 Ag 7.258239 7.594241 4.858928 5.971545 7.290812 17 Ag 7.254688 7.590278 4.855972 5.969195 7.286801 18 Ag 9.160608 9.764576 7.501880 7.498895 9.813475 19 Ag 8.691725 8.682754 5.371963 7.800193 7.764959 20 Ag 9.150834 9.755002 7.496086 7.490166 9.805382 21 Ag 7.528740 8.669269 7.795305 5.356217 9.667535 11 12 13 14 15 11 H 0.000000 12 H 2.524453 0.000000 13 Ag 9.594974 10.638946 0.000000 14 Ag 7.279092 8.637888 3.004230 0.000000 15 Ag 7.285282 8.643424 3.003807 2.779772 0.000000 16 Ag 8.106654 8.647056 3.003738 4.018219 2.902162 17 Ag 8.103104 8.642838 3.005337 2.904877 4.020791 18 Ag 9.811080 10.810900 2.783580 4.860594 2.861045 19 Ag 9.676693 9.669114 4.236901 5.497845 5.496870 20 Ag 9.800672 10.800805 2.784226 2.860011 4.859784 21 Ag 7.747297 9.654697 4.238326 2.806978 2.806978 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779364 0.000000 18 Ag 2.860438 4.860758 0.000000 19 Ag 2.807175 2.807086 4.998960 0.000000 20 Ag 4.858698 2.859848 5.553986 5.000543 0.000000 21 Ag 5.496114 5.498894 5.002777 7.694868 5.002189 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108396 -0.011658 -0.006260 2 7 0 -4.488224 -0.018954 -0.003642 3 6 0 -5.176944 -1.191758 -0.004469 4 6 0 -5.184228 1.149533 -0.002752 5 6 0 -6.581384 -1.237966 -0.004483 6 6 0 -6.588947 1.186974 -0.002708 7 6 0 -7.300652 -0.027726 -0.003614 8 1 0 -4.582912 -2.100606 -0.005082 9 1 0 -4.595903 2.062081 -0.002000 10 1 0 -7.090123 -2.196863 -0.005153 11 1 0 -7.103664 2.142675 -0.001984 12 1 0 -8.387199 -0.031123 -0.003639 13 47 0 2.251659 0.011612 0.004237 14 47 0 0.007793 1.451456 1.388908 15 47 0 0.014469 1.450901 -1.390856 16 47 0 0.029096 -1.451224 -1.389595 17 47 0 0.023168 -1.453380 1.389762 18 47 0 2.062919 0.008926 -2.772935 19 47 0 0.497851 -3.845260 -0.000677 20 47 0 2.048379 0.010047 2.781031 21 47 0 0.453282 3.849479 -0.000392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762564 0.0696408 0.0565634 Leave Link 202 at Fri Jul 18 03:50:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.9358304007 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 Fri Jul 18 03:50:51 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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 03:51:17 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 03:51:27 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13445.0260694170 Leave Link 401 at Fri Jul 18 03:51:56 2008, MaxMem= 1009254400 cpu: 68.6 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30527297424 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30527297424 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-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=1.38D-04 MaxDP=4.52D-03 OVMax= 6.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.90D-05 CP: 1.00D+00 E= -1706.30550630552 Delta-E= -0.000233331280 Rises=F Damp=T DIIS: error= 9.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30550630552 IErMin= 2 ErrMin= 9.77D-04 ErrMax= 9.77D-04 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.36D-05 MaxDP=2.77D-03 DE=-2.33D-04 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 1.00D+00 2.18D+00 E= -1706.30576597622 Delta-E= -0.000259670700 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576597622 IErMin= 3 ErrMin= 9.55D-05 ErrMax= 9.55D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 5.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D+00 0.106D+01 0.513D+00 Coeff: -0.576D+00 0.106D+01 0.513D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=3.03D-04 DE=-2.60D-04 OVMax= 7.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.28D-06 CP: 1.00D+00 2.20D+00 5.71D-01 E= -1706.30576734664 Delta-E= -0.000001370420 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576734664 IErMin= 4 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.228D+00 0.325D+00 0.572D+00 Coeff: -0.125D+00 0.228D+00 0.325D+00 0.572D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.45D-04 DE=-1.37D-06 OVMax= 4.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 2.20D+00 6.77D-01 5.73D-01 E= -1706.30576770632 Delta-E= -0.000000359683 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576770632 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.176D-01 0.155D+00 0.371D+00 0.467D+00 Coeff: -0.107D-01 0.176D-01 0.155D+00 0.371D+00 0.467D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=7.47D-05 DE=-3.60D-07 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 1.00D+00 2.20D+00 6.68D-01 6.68D-01 6.00D-01 E= -1706.30576777188 Delta-E= -0.000000065561 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576777188 IErMin= 6 ErrMin= 5.10D-06 ErrMax= 5.10D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-02-0.176D-01 0.429D-01 0.124D+00 0.244D+00 0.597D+00 Coeff: 0.907D-02-0.176D-01 0.429D-01 0.124D+00 0.244D+00 0.597D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=1.59D-05 DE=-6.56D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 2.20D+00 6.78D-01 6.65D-01 6.32D-01 CP: 6.69D-01 E= -1706.30576777446 Delta-E= -0.000000002576 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576777446 IErMin= 7 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 8.27D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-02-0.138D-01 0.334D-02 0.253D-01 0.860D-01 0.387D+00 Coeff-Com: 0.505D+00 Coeff: 0.736D-02-0.138D-01 0.334D-02 0.253D-01 0.860D-01 0.387D+00 Coeff: 0.505D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=6.51D-06 DE=-2.58D-09 OVMax= 1.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 2.20D+00 6.80D-01 6.62D-01 6.32D-01 CP: 7.39D-01 5.97D-01 E= -1706.30576777388 Delta-E= 0.000000000572 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576777446 IErMin= 8 ErrMin= 4.76D-07 ErrMax= 4.76D-07 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 8.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-02-0.652D-02-0.192D-02 0.438D-02 0.277D-01 0.173D+00 Coeff-Com: 0.305D+00 0.495D+00 Coeff: 0.349D-02-0.652D-02-0.192D-02 0.438D-02 0.277D-01 0.173D+00 Coeff: 0.305D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.60D-06 DE= 5.72D-10 OVMax= 9.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 2.20D+00 6.78D-01 6.67D-01 6.34D-01 CP: 7.45D-01 6.30D-01 4.96D-01 E= -1706.30576777494 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576777494 IErMin= 9 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.256D-02-0.148D-02 0.621D-04 0.890D-02 0.669D-01 Coeff-Com: 0.131D+00 0.290D+00 0.506D+00 Coeff: 0.137D-02-0.256D-02-0.148D-02 0.621D-04 0.890D-02 0.669D-01 Coeff: 0.131D+00 0.290D+00 0.506D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.16D-06 DE=-1.05D-09 OVMax= 3.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 2.20D+00 6.78D-01 6.67D-01 6.37D-01 CP: 7.45D-01 6.22D-01 5.83D-01 7.77D-01 E= -1706.30576777515 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576777515 IErMin=10 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.151D-03-0.380D-03-0.113D-02-0.180D-02-0.455D-02 Coeff-Com: -0.706D-03 0.456D-01 0.290D+00 0.673D+00 Coeff: -0.771D-04 0.151D-03-0.380D-03-0.113D-02-0.180D-02-0.455D-02 Coeff: -0.706D-03 0.456D-01 0.290D+00 0.673D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=2.84D-07 DE=-2.10D-10 OVMax= 5.41D-07 SCF Done: E(RB+HF-LYP) = -1706.30576778 A.U. after 10 cycles Convg = 0.6589D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864788674250D+02 PE=-1.014346696349D+04 EE= 4.433746497892D+03 Leave Link 502 at Fri Jul 18 03:58:45 2008, MaxMem= 1009254400 cpu: 1590.4 (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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 03:59:19 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 03:59:30 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:02:08 2008, MaxMem= 1009254400 cpu: 581.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.02114559D+00-1.09698763D-02-3.41696465D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000008279 0.000037169 -0.000024338 2 7 -0.000001704 -0.000025082 0.000173289 3 6 -0.000082934 0.000005018 -0.000134916 4 6 0.000081368 0.000008451 -0.000128863 5 6 -0.000016148 0.000001678 0.000068643 6 6 0.000016299 0.000000972 0.000066548 7 6 -0.000000554 -0.000000301 -0.000071602 8 1 0.000010321 -0.000003351 0.000000067 9 1 -0.000010582 -0.000005112 -0.000002245 10 1 0.000005239 -0.000000449 -0.000000125 11 1 -0.000006224 0.000000071 -0.000001062 12 1 -0.000000703 0.000000660 0.000014540 13 47 0.000006670 0.000034514 0.000082797 14 47 0.000067329 -0.000030896 -0.000017346 15 47 0.000023272 0.000007164 -0.000008108 16 47 -0.000000093 -0.000006948 -0.000000848 17 47 -0.000074523 -0.000049719 -0.000002210 18 47 -0.000012645 0.000015702 0.000015160 19 47 0.000007042 0.000013368 -0.000011377 20 47 -0.000004158 -0.000009446 -0.000005529 21 47 -0.000015550 0.000006537 -0.000012475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173289 RMS 0.000043759 Leave Link 716 at Fri Jul 18 04:02:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107836 RMS 0.000015096 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 89 87 90 Trust test= 1.38D+00 RLast= 4.99D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00000 0.00018 0.00048 0.00200 0.00375 Eigenvalues --- 0.00731 0.00872 0.01244 0.01437 0.01749 Eigenvalues --- 0.01877 0.02000 0.02001 0.02004 0.02043 Eigenvalues --- 0.02065 0.02141 0.02161 0.02621 0.02711 Eigenvalues --- 0.02912 0.03101 0.03237 0.03553 0.03825 Eigenvalues --- 0.04512 0.05734 0.05833 0.06585 0.06912 Eigenvalues --- 0.07397 0.07940 0.08528 0.08968 0.09354 Eigenvalues --- 0.10509 0.12562 0.16000 0.16000 0.16001 Eigenvalues --- 0.16114 0.16477 0.22000 0.22145 0.25029 Eigenvalues --- 0.29694 0.35039 0.35102 0.35201 0.35258 Eigenvalues --- 0.36369 0.40802 0.42658 0.44570 0.47186 Eigenvalues --- 0.53633 1.511101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54480457D-05. Quartic linear search produced a step of -0.08682. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.00695901 RMS(Int)= 0.00003424 Iteration 2 RMS(Cart)= 0.00002750 RMS(Int)= 0.00001751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49725 -0.00002 -0.00002 -0.00039 -0.00041 4.49683 R2 5.53062 -0.00002 0.00007 0.00062 0.00069 5.53132 R3 5.52975 -0.00001 0.00001 0.00113 0.00115 5.53090 R4 5.52719 -0.00001 -0.00005 -0.00019 -0.00024 5.52695 R5 5.53242 -0.00002 -0.00015 -0.00366 -0.00381 5.52861 R6 2.57017 -0.00011 -0.00001 -0.00024 -0.00025 2.56992 R7 2.57015 -0.00011 -0.00002 -0.00026 -0.00027 2.56988 R8 2.65544 0.00004 0.00000 0.00007 0.00007 2.65551 R9 2.05179 0.00001 0.00000 0.00003 0.00003 2.05182 R10 2.65548 0.00004 0.00001 0.00015 0.00016 2.65563 R11 2.05179 0.00001 0.00000 0.00001 0.00001 2.05180 R12 2.66044 -0.00003 0.00000 -0.00004 -0.00004 2.66040 R13 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R14 2.66044 -0.00003 0.00000 -0.00005 -0.00005 2.66039 R15 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R16 2.05329 0.00001 0.00000 0.00004 0.00005 2.05333 R17 5.67717 -0.00003 -0.00011 -0.00249 -0.00261 5.67457 R18 5.67637 -0.00001 -0.00002 -0.00095 -0.00097 5.67540 R19 5.67624 0.00000 -0.00007 -0.00172 -0.00179 5.67445 R20 5.67926 -0.00004 -0.00024 -0.00456 -0.00480 5.67447 R21 5.26020 0.00000 -0.00001 0.00044 0.00042 5.26062 R22 8.00658 -0.00001 -0.00082 -0.01711 -0.01793 7.98865 R23 5.26142 -0.00001 -0.00001 -0.00035 -0.00038 5.26104 R24 8.00928 -0.00001 0.00042 0.00646 0.00688 8.01616 R25 5.25301 -0.00001 0.00001 0.00032 0.00031 5.25332 R26 5.48942 -0.00003 -0.00009 -0.00244 -0.00251 5.48691 R27 5.40464 -0.00001 0.00000 -0.00017 -0.00016 5.40447 R28 5.30442 0.00001 -0.00001 -0.00006 -0.00008 5.30434 R29 5.48429 0.00000 0.00001 0.00143 0.00146 5.48575 R30 5.40659 -0.00002 -0.00007 -0.00138 -0.00145 5.40514 R31 5.30442 0.00001 0.00005 0.00019 0.00024 5.30466 R32 5.25224 -0.00001 -0.00002 -0.00027 -0.00032 5.25192 R33 5.40544 0.00000 0.00003 0.00026 0.00030 5.40575 R34 5.30479 0.00001 0.00005 0.00063 0.00069 5.30548 R35 5.30462 0.00000 0.00004 0.00055 0.00060 5.30522 R36 5.40433 0.00000 0.00003 0.00081 0.00085 5.40518 A1 2.38049 0.00000 -0.00034 -0.00463 -0.00499 2.37549 A2 2.38549 0.00000 -0.00024 -0.00693 -0.00718 2.37830 A3 2.38884 0.00000 0.00033 0.00441 0.00472 2.39355 A4 2.38335 0.00000 0.00024 0.00694 0.00717 2.39052 A5 1.51386 0.00000 0.00001 0.00023 0.00024 1.51410 A6 1.51433 0.00000 -0.00001 -0.00005 -0.00005 1.51427 A7 2.10485 -0.00003 -0.00001 -0.00016 -0.00017 2.10468 A8 2.10494 -0.00003 -0.00001 -0.00014 -0.00015 2.10480 A9 2.07340 0.00006 0.00002 0.00030 0.00031 2.07371 A10 2.13467 -0.00002 -0.00001 -0.00010 -0.00010 2.13457 A11 2.03170 0.00001 0.00001 0.00008 0.00008 2.03178 A12 2.11682 0.00000 0.00000 0.00002 0.00002 2.11684 A13 2.13465 -0.00002 -0.00001 -0.00015 -0.00016 2.13449 A14 2.03174 0.00001 0.00001 0.00015 0.00016 2.03189 A15 2.11679 0.00000 0.00000 0.00000 0.00000 2.11680 A16 2.07414 -0.00002 -0.00001 -0.00010 -0.00010 2.07404 A17 2.09147 0.00001 0.00000 0.00003 0.00003 2.09150 A18 2.11758 0.00001 0.00000 0.00007 0.00007 2.11764 A19 2.07414 -0.00002 0.00000 -0.00007 -0.00008 2.07407 A20 2.09147 0.00001 0.00000 0.00002 0.00002 2.09149 A21 2.11757 0.00001 0.00000 0.00006 0.00006 2.11763 A22 2.07537 0.00001 0.00001 0.00012 0.00013 2.07550 A23 2.10390 0.00000 0.00000 -0.00008 -0.00009 2.10382 A24 2.10392 -0.00001 0.00000 -0.00004 -0.00005 2.10387 A25 1.46523 0.00000 0.00004 0.00096 0.00100 1.46623 A26 1.99288 0.00000 0.00000 0.00018 0.00019 1.99307 A27 1.69879 0.00000 0.00015 0.00296 0.00312 1.70191 A28 1.46603 0.00000 0.00001 0.00042 0.00043 1.46646 A29 1.69849 0.00001 0.00014 0.00312 0.00327 1.70175 A30 1.99226 0.00001 0.00003 0.00069 0.00072 1.99298 A31 1.99160 0.00001 0.00006 0.00128 0.00134 1.99294 A32 1.69766 0.00001 -0.00004 -0.00040 -0.00045 1.69721 A33 1.99239 0.00000 0.00004 0.00071 0.00074 1.99313 A34 1.69842 0.00000 -0.00005 -0.00088 -0.00093 1.69748 A35 1.54069 0.00000 0.00005 0.00103 0.00108 1.54177 A36 3.00065 0.00001 0.00005 0.00114 0.00119 3.00184 A37 1.54181 0.00000 -0.00003 -0.00040 -0.00042 1.54138 A38 1.54122 0.00000 0.00004 0.00067 0.00071 1.54192 A39 2.27661 0.00001 0.00009 0.00216 0.00225 2.27886 A40 1.54141 0.00000 -0.00001 -0.00009 -0.00009 1.54132 A41 1.65163 0.00000 -0.00003 -0.00060 -0.00063 1.65100 A42 2.08977 0.00000 -0.00001 -0.00013 -0.00015 2.08962 A43 1.88168 0.00000 -0.00007 -0.00105 -0.00112 1.88056 A44 1.57088 0.00000 -0.00002 -0.00010 -0.00012 1.57076 A45 2.07709 0.00000 0.00002 0.00031 0.00032 2.07741 A46 2.59366 0.00000 0.00004 0.00074 0.00078 2.59444 A47 2.16306 0.00000 0.00013 0.00199 0.00212 2.16518 A48 1.65195 0.00000 -0.00004 -0.00100 -0.00104 1.65092 A49 2.08988 0.00000 0.00000 -0.00026 -0.00026 2.08962 A50 1.88191 0.00000 -0.00007 -0.00125 -0.00132 1.88059 A51 1.57057 0.00000 0.00001 -0.00001 0.00000 1.57058 A52 2.07703 0.00000 -0.00001 -0.00011 -0.00012 2.07691 A53 2.59345 0.00000 0.00005 0.00068 0.00073 2.59417 A54 2.16281 0.00000 0.00010 0.00194 0.00204 2.16485 A55 1.65247 -0.00001 -0.00002 -0.00059 -0.00061 1.65186 A56 2.09105 -0.00001 -0.00001 -0.00036 -0.00037 2.09067 A57 1.88365 0.00000 0.00012 0.00241 0.00253 1.88618 A58 1.57200 -0.00001 -0.00003 -0.00073 -0.00076 1.57124 A59 2.59418 -0.00001 -0.00011 -0.00234 -0.00247 2.59171 A60 2.07776 -0.00001 -0.00004 -0.00053 -0.00057 2.07719 A61 2.16023 0.00000 -0.00021 -0.00403 -0.00424 2.15599 A62 1.65088 0.00000 0.00003 0.00063 0.00066 1.65154 A63 1.88235 0.00001 0.00015 0.00332 0.00347 1.88582 A64 2.08930 0.00000 0.00005 0.00091 0.00096 2.09025 A65 1.56974 0.00001 0.00004 0.00084 0.00087 1.57061 A66 2.59217 0.00001 -0.00004 -0.00089 -0.00095 2.59121 A67 2.07667 0.00001 0.00004 0.00058 0.00062 2.07729 A68 2.16186 0.00000 -0.00023 -0.00500 -0.00523 2.15663 D1 -2.37826 0.00000 -0.00143 -0.00692 -0.00830 -2.38656 D2 0.76458 0.00000 -0.00154 -0.00847 -0.00996 0.75462 D3 2.38083 0.00000 -0.00084 0.00489 0.00400 2.38483 D4 -0.75952 0.00000 -0.00094 0.00334 0.00235 -0.75717 D5 0.76101 0.00000 -0.00094 0.00738 0.00648 0.76749 D6 -2.37934 0.00000 -0.00105 0.00583 0.00482 -2.37451 D7 -0.76923 0.00000 -0.00156 -0.00478 -0.00639 -0.77562 D8 2.37361 0.00000 -0.00167 -0.00633 -0.00805 2.36556 D9 3.14020 0.00000 0.00030 0.00926 0.00950 -3.13349 D10 2.19962 0.00000 0.00030 0.00935 0.00961 2.20923 D11 -1.47987 0.00001 0.00042 0.01130 0.01168 -1.46820 D12 0.00019 0.00000 -0.00003 -0.00054 -0.00058 -0.00038 D13 -0.94038 0.00000 -0.00003 -0.00045 -0.00047 -0.94085 D14 1.66331 0.00000 0.00009 0.00150 0.00160 1.66491 D15 3.13561 0.00000 -0.00048 -0.00623 -0.00665 3.12896 D16 -2.20723 0.00000 -0.00049 -0.00642 -0.00686 -2.21409 D17 1.47219 0.00000 -0.00057 -0.00774 -0.00826 1.46393 D18 -0.00015 0.00000 0.00002 0.00039 0.00041 0.00026 D19 0.94019 0.00000 0.00000 0.00020 0.00020 0.94039 D20 -1.66357 0.00000 -0.00007 -0.00112 -0.00120 -1.66477 D21 -3.14018 0.00000 -0.00030 -0.00933 -0.00968 3.13332 D22 2.20256 0.00000 -0.00030 -0.00935 -0.00970 2.19286 D23 -1.47721 -0.00001 -0.00052 -0.01383 -0.01440 -1.49161 D24 -0.00019 0.00000 0.00003 0.00054 0.00058 0.00038 D25 -0.94064 0.00000 0.00004 0.00052 0.00056 -0.94008 D26 1.66278 -0.00001 -0.00018 -0.00396 -0.00415 1.65864 D27 -3.13562 0.00000 0.00048 0.00630 0.00683 -3.12879 D28 1.48586 -0.00001 0.00064 0.00969 0.01038 1.49624 D29 -2.19562 0.00000 0.00051 0.00682 0.00738 -2.18824 D30 0.00015 0.00000 -0.00002 -0.00039 -0.00041 -0.00026 D31 -1.66155 -0.00001 0.00014 0.00300 0.00314 -1.65841 D32 0.94016 0.00000 0.00001 0.00013 0.00014 0.94029 D33 -3.14033 -0.00001 -0.00011 -0.00156 -0.00167 3.14119 D34 0.00131 -0.00001 -0.00011 -0.00159 -0.00169 -0.00038 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D37 3.14033 0.00001 0.00011 0.00156 0.00167 -3.14119 D38 -0.00134 0.00001 0.00011 0.00162 0.00173 0.00039 D39 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00001 D40 3.14148 0.00000 0.00001 0.00009 0.00010 3.14158 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D44 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D45 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D46 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D47 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D48 0.00008 0.00000 -0.00001 -0.00007 -0.00008 0.00000 D49 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00000 D50 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D51 3.14155 0.00000 0.00000 0.00004 0.00005 3.14159 D52 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00000 D53 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D54 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D55 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D56 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D57 -0.00019 0.00000 0.00003 0.00053 0.00056 0.00037 D58 0.90980 0.00000 0.00008 0.00133 0.00140 0.91120 D59 -0.68553 0.00000 -0.00005 -0.00118 -0.00123 -0.68676 D60 0.00015 0.00000 -0.00002 -0.00038 -0.00040 -0.00025 D61 0.68585 0.00000 0.00005 0.00105 0.00111 0.68696 D62 -0.90983 0.00000 -0.00005 -0.00120 -0.00125 -0.91108 D63 0.00019 0.00000 -0.00003 -0.00053 -0.00056 -0.00038 D64 0.91033 0.00000 -0.00002 -0.00019 -0.00020 0.91013 D65 -0.68510 0.00000 0.00000 -0.00009 -0.00008 -0.68518 D66 -0.00015 0.00000 0.00002 0.00038 0.00040 0.00025 D67 -0.91117 0.00000 0.00004 0.00072 0.00075 -0.91041 D68 0.68515 0.00000 -0.00001 -0.00002 -0.00003 0.68512 D69 0.00025 0.00000 -0.00001 -0.00020 -0.00021 0.00004 D70 -0.95147 0.00000 -0.00004 -0.00029 -0.00033 -0.95179 D71 0.95145 0.00000 -0.00001 0.00016 0.00015 0.95159 D72 -0.00027 0.00000 -0.00004 0.00007 0.00003 -0.00024 D73 -0.00026 0.00000 0.00001 0.00021 0.00022 -0.00005 D74 0.31825 0.00001 0.00045 0.00953 0.00997 0.32822 D75 -0.31657 -0.00001 0.00025 0.00435 0.00462 -0.31195 D76 0.00194 0.00000 0.00069 0.01368 0.01437 0.01631 D77 -0.00026 0.00000 0.00001 0.00021 0.00022 -0.00005 D78 -0.32029 0.00000 -0.00038 -0.00800 -0.00836 -0.32865 D79 0.31550 0.00000 -0.00022 -0.00364 -0.00387 0.31163 D80 -0.00453 0.00000 -0.00061 -0.01185 -0.01244 -0.01698 D81 0.00025 0.00000 -0.00001 -0.00020 -0.00021 0.00004 D82 -0.95045 0.00000 -0.00003 -0.00071 -0.00074 -0.95118 D83 0.95309 -0.00001 -0.00004 -0.00106 -0.00110 0.95199 D84 0.00239 -0.00001 -0.00006 -0.00157 -0.00163 0.00076 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.053862 0.001800 NO RMS Displacement 0.006956 0.001200 NO Predicted change in Energy=-1.151655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:02:30 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.017862 0.010382 -0.257366 2 7 0 0.005785 -0.005780 2.122170 3 6 0 1.172918 -0.002061 2.820190 4 6 0 -1.168276 -0.018422 2.808325 5 6 0 1.207780 -0.010819 4.224966 6 6 0 -1.217133 -0.027762 4.212745 7 6 0 -0.008255 -0.023897 4.934231 8 1 0 2.086515 0.008131 2.233545 9 1 0 -2.075994 -0.020964 2.212567 10 1 0 2.162500 -0.007425 4.741502 11 1 0 -2.176957 -0.037734 4.719643 12 1 0 -0.013655 -0.030890 6.020771 13 47 0 -0.005349 0.048930 -4.615242 14 47 0 -1.459346 1.404783 -2.364759 15 47 0 -1.432392 -1.374916 -2.389037 16 47 0 1.470363 -1.346004 -2.403187 17 47 0 1.444029 1.432960 -2.379047 18 47 0 0.022316 -2.729567 -4.445720 19 47 0 3.847765 0.070484 -2.876255 20 47 0 -0.031625 2.824186 -4.396033 21 47 0 -3.845162 -0.004352 -2.813218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379622 0.000000 3 C 3.287196 1.359942 0.000000 4 C 3.287281 1.359922 2.341281 0.000000 5 C 4.637635 2.422100 1.405236 2.766328 0.000000 6 C 4.637732 2.422089 2.766264 1.405300 2.425003 7 C 5.191775 2.812154 2.421738 2.421808 1.407824 8 H 3.237895 2.083754 1.085778 3.305259 2.176762 9 H 3.238176 2.083797 3.305298 1.085765 3.851367 10 H 5.439528 3.392980 2.161190 3.851151 1.085500 11 H 5.439684 3.392971 3.851086 2.161238 3.420800 12 H 6.278351 3.898730 3.413577 3.413665 2.171916 13 Ag 4.358108 6.737643 7.528383 7.514405 8.923257 14 Ag 2.927046 4.926340 5.982617 5.373177 7.248583 15 Ag 2.926825 4.928882 5.984013 5.377956 7.250952 16 Ag 2.924737 4.941664 5.401696 5.990387 6.766393 17 Ag 2.925613 4.939583 5.400449 5.986608 6.764119 18 Ag 5.004962 7.110307 7.845802 7.835112 9.163935 19 Ag 4.640081 6.304830 6.293612 7.581756 7.576508 20 Ag 5.004848 7.106130 7.842988 7.827846 9.159422 21 Ag 4.632014 6.260020 7.544297 6.226368 8.664196 6 7 8 9 10 6 C 0.000000 7 C 1.407815 0.000000 8 H 3.851313 3.418010 0.000000 9 H 2.176787 3.418041 4.162664 0.000000 10 H 3.420807 2.179356 2.509156 4.935638 0.000000 11 H 1.085499 2.179337 4.935583 2.509164 4.339618 12 H 2.171941 1.086576 4.330741 4.330792 2.524427 13 Ag 8.911097 9.549750 7.161245 7.135225 9.604758 14 Ag 6.736053 7.577733 5.972282 4.833727 8.100064 15 Ag 6.741267 7.581798 5.971916 4.839646 8.101719 16 Ag 7.261608 7.600787 4.869559 5.969720 7.301878 17 Ag 7.257218 7.597078 4.870209 5.965516 7.300214 18 Ag 9.154507 9.762430 7.507894 7.488139 9.818120 19 Ag 8.713023 8.710998 5.405178 7.809955 7.802333 20 Ag 9.146043 9.755303 7.507861 7.479834 9.814619 21 Ag 7.501416 8.645530 7.788116 5.328109 9.652243 11 12 13 14 15 11 H 0.000000 12 H 2.524452 0.000000 13 Ag 9.584543 10.636315 0.000000 14 Ag 7.265299 8.629501 3.002851 0.000000 15 Ag 7.271573 8.633892 3.003294 2.779935 0.000000 16 Ag 8.108589 8.654183 3.002791 4.018892 2.902933 17 Ag 8.103449 8.650124 3.002799 2.903546 4.019709 18 Ag 9.802380 10.808865 2.783801 4.859894 2.860279 19 Ag 9.695703 9.699377 4.227413 5.496126 5.496054 20 Ag 9.792272 10.800999 2.784024 2.859924 4.860312 21 Ag 7.715440 9.629149 4.241969 2.806938 2.807105 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779194 0.000000 18 Ag 2.860599 4.859942 0.000000 19 Ag 2.807539 2.807402 4.993753 0.000000 20 Ag 4.859824 2.860296 5.554237 4.994222 0.000000 21 Ag 5.497541 5.498174 5.004922 7.693549 5.004898 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108005 -0.056621 -0.004344 2 7 0 -4.487376 -0.091170 -0.003328 3 6 0 -5.162353 -1.271782 -0.005741 4 6 0 -5.196471 1.069244 0.000154 5 6 0 -6.566203 -1.334167 -0.004759 6 6 0 -6.601609 1.090570 0.001351 7 6 0 -7.299229 -0.132240 -0.001147 8 1 0 -4.557865 -2.173725 -0.008475 9 1 0 -4.618643 1.988481 0.002002 10 1 0 -7.063899 -2.298846 -0.006771 11 1 0 -7.127272 2.040296 0.004174 12 1 0 -8.385688 -0.148134 -0.000297 13 47 0 2.248745 0.051885 0.003175 14 47 0 -0.019752 1.448554 1.388943 15 47 0 -0.015399 1.448212 -1.390989 16 47 0 0.055820 -1.453846 -1.389880 17 47 0 0.051613 -1.454115 1.389311 18 47 0 2.059364 0.047012 -2.774172 19 47 0 0.585774 -3.834699 0.000430 20 47 0 2.049485 0.047759 2.780056 21 47 0 0.371509 3.855866 -0.000541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762811 0.0696402 0.0565785 Leave Link 202 at Fri Jul 18 04:02:42 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3217.2503509817 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 Fri Jul 18 04:02:53 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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 04:03:19 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:03:30 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.5991556242 Leave Link 401 at Fri Jul 18 04:03:58 2008, MaxMem= 1009254400 cpu: 68.4 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30528594017 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30528594017 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-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=1.82D-04 MaxDP=3.90D-03 OVMax= 4.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.12D-05 CP: 1.00D+00 E= -1706.30551471588 Delta-E= -0.000228775709 Rises=F Damp=T DIIS: error= 7.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30551471588 IErMin= 2 ErrMin= 7.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-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= 0.061 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=2.18D-03 DE=-2.29D-04 OVMax= 1.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 2.17D+00 E= -1706.30576190011 Delta-E= -0.000247184234 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576190011 IErMin= 3 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 5.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.648D+00 0.122D+01 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.122D+01 0.428D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=3.83D-04 DE=-2.47D-04 OVMax= 1.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.55D-06 CP: 1.00D+00 2.19D+00 5.04D-01 E= -1706.30576588564 Delta-E= -0.000003985526 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576588564 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D+00 0.467D+00 0.238D+00 0.544D+00 Coeff: -0.249D+00 0.467D+00 0.238D+00 0.544D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=1.68D-04 DE=-3.99D-06 OVMax= 4.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 2.19D+00 5.70D-01 6.41D-01 E= -1706.30576612941 Delta-E= -0.000000243776 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576612941 IErMin= 5 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.346D-01 0.671D-01 0.349D+00 0.568D+00 Coeff: -0.192D-01 0.346D-01 0.671D-01 0.349D+00 0.568D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=7.79D-05 DE=-2.44D-07 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 2.19D+00 5.47D-01 7.53D-01 7.29D-01 E= -1706.30576618615 Delta-E= -0.000000056740 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576618615 IErMin= 6 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-02-0.195D-01 0.182D-01 0.149D+00 0.331D+00 0.512D+00 Coeff: 0.998D-02-0.195D-01 0.182D-01 0.149D+00 0.331D+00 0.512D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=1.90D-05 DE=-5.67D-08 OVMax= 4.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 2.19D+00 5.59D-01 7.49D-01 7.66D-01 CP: 6.93D-01 E= -1706.30576619392 Delta-E= -0.000000007762 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576619392 IErMin= 7 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-02-0.148D-01 0.219D-02 0.456D-01 0.123D+00 0.313D+00 Coeff-Com: 0.524D+00 Coeff: 0.771D-02-0.148D-01 0.219D-02 0.456D-01 0.123D+00 0.313D+00 Coeff: 0.524D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=7.34D-06 DE=-7.76D-09 OVMax= 1.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 2.19D+00 5.62D-01 7.48D-01 7.63D-01 CP: 7.25D-01 7.67D-01 E= -1706.30576619601 Delta-E= -0.000000002091 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30576619601 IErMin= 8 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 8.65D-11 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.486D-02-0.189D-02 0.273D-02 0.144D-01 0.980D-01 Coeff-Com: 0.317D+00 0.572D+00 Coeff: 0.257D-02-0.486D-02-0.189D-02 0.273D-02 0.144D-01 0.980D-01 Coeff: 0.317D+00 0.572D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.01D-06 DE=-2.09D-09 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 2.19D+00 5.60D-01 7.53D-01 7.63D-01 CP: 7.47D-01 8.20D-01 6.31D-01 E= -1706.30576619301 Delta-E= 0.000000002995 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.30576619601 IErMin= 9 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 8.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-03-0.132D-02-0.151D-02-0.413D-02-0.502D-02 0.269D-01 Coeff-Com: 0.143D+00 0.363D+00 0.478D+00 Coeff: 0.709D-03-0.132D-02-0.151D-02-0.413D-02-0.502D-02 0.269D-01 Coeff: 0.143D+00 0.363D+00 0.478D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.48D-06 DE= 2.99D-09 OVMax= 4.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 2.19D+00 5.60D-01 7.53D-01 7.67D-01 CP: 7.48D-01 8.23D-01 7.18D-01 7.19D-01 E= -1706.30576619460 Delta-E= -0.000000001584 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.30576619601 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 8.99D-13 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.234D-03-0.464D-03-0.316D-02-0.592D-02-0.571D-02 Coeff-Com: 0.133D-01 0.835D-01 0.245D+00 0.674D+00 Coeff: -0.117D-03 0.234D-03-0.464D-03-0.316D-02-0.592D-02-0.571D-02 Coeff: 0.133D-01 0.835D-01 0.245D+00 0.674D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.24D-07 DE=-1.58D-09 OVMax= 1.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.40D-09 CP: 1.00D+00 2.19D+00 5.60D-01 7.52D-01 7.69D-01 CP: 7.51D-01 8.40D-01 7.28D-01 7.34D-01 9.10D-01 E= -1706.30576619567 Delta-E= -0.000000001070 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.30576619601 IErMin=11 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 8.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.228D-03-0.128D-03-0.126D-02-0.273D-02-0.445D-02 Coeff-Com: -0.394D-02 0.105D-01 0.873D-01 0.331D+00 0.584D+00 Coeff: -0.118D-03 0.228D-03-0.128D-03-0.126D-02-0.273D-02-0.445D-02 Coeff: -0.394D-02 0.105D-01 0.873D-01 0.331D+00 0.584D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=2.07D-07 DE=-1.07D-09 OVMax= 4.60D-07 SCF Done: E(RB+HF-LYP) = -1706.30576620 A.U. after 11 cycles Convg = 0.4186D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864794145542D+02 PE=-1.014409485011D+04 EE= 4.434059318378D+03 Leave Link 502 at Fri Jul 18 04:11:26 2008, MaxMem= 1009254400 cpu: 1746.4 (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= 42538 LenC2= 6826 LenP2D= 27724. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:12:01 2008, MaxMem= 1009254400 cpu: 92.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:12:11 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:14:48 2008, MaxMem= 1009254400 cpu: 582.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.02168738D+00-5.37164323D-02 5.25912870D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000021604 0.000010843 -0.000004207 2 7 -0.000013998 -0.000005563 0.000011999 3 6 -0.000007230 0.000000953 -0.000008356 4 6 0.000005194 -0.000000178 -0.000010175 5 6 -0.000002817 -0.000000110 0.000004910 6 6 -0.000000554 -0.000000091 0.000004318 7 6 -0.000002098 -0.000000036 -0.000004583 8 1 -0.000000082 -0.000000201 0.000000892 9 1 -0.000001390 -0.000000385 -0.000000860 10 1 -0.000001614 -0.000000093 0.000001129 11 1 -0.000002136 -0.000000243 -0.000000914 12 1 -0.000002453 -0.000000191 0.000000932 13 47 0.000021766 0.000000798 0.000010525 14 47 0.000002973 0.000000122 -0.000003732 15 47 0.000003023 0.000001463 -0.000007675 16 47 -0.000003746 0.000000566 0.000003154 17 47 -0.000012121 -0.000011626 0.000008251 18 47 0.000002524 0.000004116 0.000001883 19 47 -0.000005578 0.000001502 -0.000010524 20 47 0.000003802 -0.000000636 -0.000004602 21 47 -0.000005068 -0.000001010 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021766 RMS 0.000006507 Leave Link 716 at Fri Jul 18 04:14:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008998 RMS 0.000002030 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 89 87 91 90 Trust test=-1.37D+00 RLast= 5.27D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.92362. Iteration 1 RMS(Cart)= 0.00641522 RMS(Int)= 0.00002473 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49683 0.00000 0.00038 0.00000 0.00038 4.49722 R2 5.53132 0.00000 -0.00064 0.00000 -0.00064 5.53067 R3 5.53090 0.00000 -0.00106 0.00000 -0.00106 5.52983 R4 5.52695 0.00000 0.00022 0.00000 0.00022 5.52718 R5 5.52861 0.00000 0.00352 0.00000 0.00352 5.53212 R6 2.56992 -0.00001 0.00023 0.00000 0.00023 2.57015 R7 2.56988 -0.00001 0.00025 0.00000 0.00025 2.57013 R8 2.65551 0.00000 -0.00007 0.00000 -0.00007 2.65545 R9 2.05182 0.00000 -0.00003 0.00000 -0.00003 2.05180 R10 2.65563 0.00000 -0.00014 0.00000 -0.00014 2.65549 R11 2.05180 0.00000 -0.00001 0.00000 -0.00001 2.05179 R12 2.66040 0.00000 0.00004 0.00000 0.00004 2.66044 R13 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05129 R14 2.66039 0.00000 0.00005 0.00000 0.00005 2.66043 R15 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05129 R16 2.05333 0.00000 -0.00004 0.00000 -0.00004 2.05329 R17 5.67457 0.00000 0.00241 0.00000 0.00241 5.67697 R18 5.67540 0.00000 0.00090 0.00000 0.00090 5.67630 R19 5.67445 0.00000 0.00165 0.00000 0.00165 5.67611 R20 5.67447 -0.00001 0.00443 0.00000 0.00443 5.67890 R21 5.26062 0.00000 -0.00039 0.00000 -0.00038 5.26024 R22 7.98865 -0.00001 0.01656 0.00000 0.01656 8.00521 R23 5.26104 0.00000 0.00035 0.00000 0.00035 5.26140 R24 8.01616 0.00001 -0.00636 0.00000 -0.00636 8.00980 R25 5.25332 0.00000 -0.00028 0.00000 -0.00028 5.25303 R26 5.48691 0.00000 0.00232 0.00000 0.00232 5.48923 R27 5.40447 0.00000 0.00015 0.00000 0.00015 5.40462 R28 5.30434 0.00000 0.00007 0.00000 0.00007 5.30441 R29 5.48575 0.00000 -0.00134 0.00000 -0.00135 5.48440 R30 5.40514 0.00000 0.00134 0.00000 0.00134 5.40648 R31 5.30466 0.00000 -0.00022 0.00000 -0.00022 5.30444 R32 5.25192 0.00000 0.00030 0.00000 0.00030 5.25222 R33 5.40575 0.00000 -0.00028 0.00000 -0.00028 5.40547 R34 5.30548 0.00000 -0.00064 0.00000 -0.00064 5.30484 R35 5.30522 0.00000 -0.00055 0.00000 -0.00055 5.30467 R36 5.40518 0.00000 -0.00078 0.00000 -0.00078 5.40439 A1 2.37549 0.00000 0.00461 0.00000 0.00461 2.38011 A2 2.37830 0.00000 0.00663 0.00000 0.00663 2.38494 A3 2.39355 0.00000 -0.00436 0.00000 -0.00435 2.38920 A4 2.39052 0.00000 -0.00662 0.00000 -0.00662 2.38390 A5 1.51410 0.00000 -0.00022 0.00000 -0.00022 1.51388 A6 1.51427 0.00000 0.00005 0.00000 0.00005 1.51432 A7 2.10468 0.00000 0.00016 0.00000 0.00016 2.10483 A8 2.10480 0.00000 0.00013 0.00000 0.00013 2.10493 A9 2.07371 0.00000 -0.00029 0.00000 -0.00029 2.07342 A10 2.13457 0.00000 0.00010 0.00000 0.00010 2.13466 A11 2.03178 0.00000 -0.00008 0.00000 -0.00008 2.03170 A12 2.11684 0.00000 -0.00002 0.00000 -0.00002 2.11682 A13 2.13449 0.00000 0.00015 0.00000 0.00015 2.13464 A14 2.03189 0.00000 -0.00015 0.00000 -0.00015 2.03175 A15 2.11680 0.00000 0.00000 0.00000 0.00000 2.11679 A16 2.07404 0.00000 0.00010 0.00000 0.00010 2.07413 A17 2.09150 0.00000 -0.00003 0.00000 -0.00003 2.09147 A18 2.11764 0.00000 -0.00006 0.00000 -0.00006 2.11758 A19 2.07407 0.00000 0.00007 0.00000 0.00007 2.07414 A20 2.09149 0.00000 -0.00002 0.00000 -0.00002 2.09147 A21 2.11763 0.00000 -0.00005 0.00000 -0.00005 2.11757 A22 2.07550 0.00000 -0.00012 0.00000 -0.00012 2.07538 A23 2.10382 0.00000 0.00008 0.00000 0.00008 2.10390 A24 2.10387 0.00000 0.00004 0.00000 0.00004 2.10391 A25 1.46623 0.00000 -0.00092 0.00000 -0.00092 1.46530 A26 1.99307 0.00000 -0.00017 0.00000 -0.00017 1.99290 A27 1.70191 0.00000 -0.00288 0.00000 -0.00288 1.69903 A28 1.46646 0.00000 -0.00040 0.00000 -0.00040 1.46606 A29 1.70175 0.00000 -0.00302 0.00000 -0.00302 1.69874 A30 1.99298 0.00000 -0.00067 0.00000 -0.00067 1.99231 A31 1.99294 0.00000 -0.00124 0.00000 -0.00124 1.99171 A32 1.69721 0.00000 0.00041 0.00000 0.00041 1.69762 A33 1.99313 0.00000 -0.00069 0.00000 -0.00069 1.99244 A34 1.69748 0.00000 0.00086 0.00000 0.00086 1.69835 A35 1.54177 0.00000 -0.00100 0.00000 -0.00100 1.54077 A36 3.00184 0.00000 -0.00110 0.00000 -0.00110 3.00074 A37 1.54138 0.00000 0.00039 0.00000 0.00039 1.54177 A38 1.54192 0.00000 -0.00065 0.00000 -0.00065 1.54127 A39 2.27886 0.00000 -0.00208 0.00000 -0.00208 2.27678 A40 1.54132 0.00000 0.00008 0.00000 0.00008 1.54140 A41 1.65100 0.00000 0.00058 0.00000 0.00058 1.65158 A42 2.08962 0.00000 0.00014 0.00000 0.00014 2.08975 A43 1.88056 0.00000 0.00103 0.00000 0.00103 1.88160 A44 1.57076 0.00000 0.00011 0.00000 0.00011 1.57087 A45 2.07741 0.00000 -0.00030 0.00000 -0.00030 2.07711 A46 2.59444 0.00000 -0.00072 0.00000 -0.00072 2.59372 A47 2.16518 0.00000 -0.00196 0.00000 -0.00196 2.16322 A48 1.65092 0.00000 0.00096 0.00000 0.00096 1.65187 A49 2.08962 0.00000 0.00024 0.00000 0.00024 2.08986 A50 1.88059 0.00000 0.00122 0.00000 0.00122 1.88180 A51 1.57058 0.00000 0.00000 0.00000 0.00000 1.57057 A52 2.07691 0.00000 0.00011 0.00000 0.00011 2.07702 A53 2.59417 0.00000 -0.00067 0.00000 -0.00067 2.59350 A54 2.16485 0.00000 -0.00188 0.00000 -0.00188 2.16297 A55 1.65186 0.00000 0.00056 0.00000 0.00056 1.65242 A56 2.09067 0.00000 0.00034 0.00000 0.00034 2.09102 A57 1.88618 0.00000 -0.00234 0.00000 -0.00234 1.88384 A58 1.57124 0.00000 0.00070 0.00000 0.00070 1.57194 A59 2.59171 0.00000 0.00228 0.00000 0.00228 2.59399 A60 2.07719 0.00000 0.00052 0.00000 0.00052 2.07771 A61 2.15599 0.00000 0.00391 0.00000 0.00391 2.15990 A62 1.65154 0.00000 -0.00061 0.00000 -0.00061 1.65093 A63 1.88582 0.00000 -0.00320 0.00000 -0.00320 1.88261 A64 2.09025 0.00000 -0.00088 0.00000 -0.00088 2.08937 A65 1.57061 0.00000 -0.00081 0.00000 -0.00081 1.56980 A66 2.59121 0.00000 0.00088 0.00000 0.00088 2.59209 A67 2.07729 0.00000 -0.00057 0.00000 -0.00057 2.07672 A68 2.15663 0.00000 0.00483 0.00000 0.00483 2.16146 D1 -2.38656 0.00000 0.00767 0.00000 0.00766 -2.37890 D2 0.75462 0.00000 0.00920 0.00000 0.00919 0.76381 D3 2.38483 0.00000 -0.00370 0.00000 -0.00369 2.38114 D4 -0.75717 0.00000 -0.00217 0.00000 -0.00216 -0.75933 D5 0.76749 0.00000 -0.00599 0.00000 -0.00599 0.76150 D6 -2.37451 0.00000 -0.00446 0.00000 -0.00446 -2.37897 D7 -0.77562 0.00000 0.00590 0.00000 0.00591 -0.76972 D8 2.36556 0.00000 0.00743 0.00000 0.00744 2.37300 D9 -3.13349 0.00000 -0.00878 0.00000 -0.00877 3.14093 D10 2.20923 0.00000 -0.00888 0.00000 -0.00887 2.20036 D11 -1.46820 0.00000 -0.01078 0.00000 -0.01078 -1.47898 D12 -0.00038 0.00000 0.00053 0.00000 0.00053 0.00015 D13 -0.94085 0.00000 0.00043 0.00000 0.00043 -0.94042 D14 1.66491 0.00000 -0.00147 0.00000 -0.00147 1.66343 D15 3.12896 0.00000 0.00614 0.00000 0.00614 3.13510 D16 -2.21409 0.00000 0.00634 0.00000 0.00633 -2.20776 D17 1.46393 0.00000 0.00763 0.00000 0.00763 1.47156 D18 0.00026 0.00000 -0.00038 0.00000 -0.00038 -0.00012 D19 0.94039 0.00000 -0.00018 0.00000 -0.00018 0.94021 D20 -1.66477 0.00000 0.00111 0.00000 0.00111 -1.66366 D21 3.13332 0.00000 0.00894 0.00000 0.00894 -3.14092 D22 2.19286 0.00000 0.00896 0.00000 0.00896 2.20182 D23 -1.49161 -0.00001 0.01330 0.00000 0.01331 -1.47830 D24 0.00038 0.00000 -0.00053 0.00000 -0.00053 -0.00015 D25 -0.94008 0.00000 -0.00052 0.00000 -0.00052 -0.94060 D26 1.65864 0.00000 0.00383 0.00000 0.00383 1.66247 D27 -3.12879 0.00000 -0.00631 0.00000 -0.00631 -3.13511 D28 1.49624 0.00000 -0.00959 0.00000 -0.00959 1.48665 D29 -2.18824 0.00000 -0.00682 0.00000 -0.00682 -2.19506 D30 -0.00026 0.00000 0.00038 0.00000 0.00038 0.00012 D31 -1.65841 0.00000 -0.00290 0.00000 -0.00290 -1.66131 D32 0.94029 0.00000 -0.00013 0.00000 -0.00013 0.94017 D33 3.14119 0.00000 0.00154 0.00000 0.00154 -3.14046 D34 -0.00038 0.00000 0.00157 0.00000 0.00157 0.00118 D35 0.00000 0.00000 0.00004 0.00000 0.00004 0.00004 D36 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14151 D37 -3.14119 0.00000 -0.00155 0.00000 -0.00155 3.14045 D38 0.00039 0.00000 -0.00160 0.00000 -0.00160 -0.00121 D39 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00004 D40 3.14158 0.00000 -0.00009 0.00000 -0.00009 3.14149 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14155 D44 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D45 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D46 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D47 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D48 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D49 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00004 D50 -3.14158 0.00000 -0.00005 0.00000 -0.00005 3.14156 D51 3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14155 D52 0.00000 0.00000 -0.00005 0.00000 -0.00005 -0.00004 D53 0.00000 0.00000 0.00004 0.00000 0.00004 0.00004 D54 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14156 D55 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D56 0.00001 0.00000 0.00003 0.00000 0.00003 0.00003 D57 0.00037 0.00000 -0.00052 0.00000 -0.00052 -0.00015 D58 0.91120 0.00000 -0.00130 0.00000 -0.00130 0.90991 D59 -0.68676 0.00000 0.00114 0.00000 0.00114 -0.68562 D60 -0.00025 0.00000 0.00037 0.00000 0.00037 0.00012 D61 0.68696 0.00000 -0.00102 0.00000 -0.00102 0.68594 D62 -0.91108 0.00000 0.00116 0.00000 0.00116 -0.90992 D63 -0.00038 0.00000 0.00052 0.00000 0.00052 0.00015 D64 0.91013 0.00000 0.00018 0.00000 0.00018 0.91031 D65 -0.68518 0.00000 0.00008 0.00000 0.00008 -0.68511 D66 0.00025 0.00000 -0.00037 0.00000 -0.00037 -0.00012 D67 -0.91041 0.00000 -0.00070 0.00000 -0.00070 -0.91111 D68 0.68512 0.00000 0.00003 0.00000 0.00003 0.68515 D69 0.00004 0.00000 0.00019 0.00000 0.00019 0.00024 D70 -0.95179 0.00000 0.00030 0.00000 0.00030 -0.95149 D71 0.95159 0.00000 -0.00014 0.00000 -0.00014 0.95146 D72 -0.00024 0.00000 -0.00003 0.00000 -0.00003 -0.00027 D73 -0.00005 0.00000 -0.00020 0.00000 -0.00020 -0.00025 D74 0.32822 0.00000 -0.00921 0.00000 -0.00920 0.31901 D75 -0.31195 0.00000 -0.00427 0.00000 -0.00427 -0.31622 D76 0.01631 0.00001 -0.01327 0.00000 -0.01327 0.00304 D77 -0.00005 0.00000 -0.00020 0.00000 -0.00020 -0.00025 D78 -0.32865 0.00000 0.00772 0.00000 0.00772 -0.32093 D79 0.31163 0.00000 0.00357 0.00000 0.00358 0.31520 D80 -0.01698 0.00000 0.01149 0.00000 0.01149 -0.00549 D81 0.00004 0.00000 0.00019 0.00000 0.00019 0.00024 D82 -0.95118 0.00000 0.00068 0.00000 0.00068 -0.95050 D83 0.95199 0.00000 0.00101 0.00000 0.00101 0.95301 D84 0.00076 0.00000 0.00150 0.00000 0.00150 0.00227 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.049741 0.001800 NO RMS Displacement 0.006425 0.001200 NO Predicted change in Energy=-2.628187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:15:10 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.004847 0.008901 -0.257729 2 7 0 0.001529 -0.004936 2.122053 3 6 0 1.171216 0.000059 2.816016 4 6 0 -1.170003 -0.019294 2.812748 5 6 0 1.211177 -0.009135 4.220619 6 6 0 -1.213693 -0.029182 4.217258 7 6 0 -0.002211 -0.024043 4.934405 8 1 0 2.082665 0.011662 2.226093 9 1 0 -2.079894 -0.022721 2.220330 10 1 0 2.167769 -0.004674 4.733662 11 1 0 -2.171643 -0.040555 4.727653 12 1 0 -0.003647 -0.031458 6.020932 13 47 0 -0.001812 0.048977 -4.617515 14 47 0 -1.462915 1.405064 -2.370078 15 47 0 -1.436924 -1.374482 -2.395615 16 47 0 1.465161 -1.346669 -2.398919 17 47 0 1.441727 1.432474 -2.374075 18 47 0 0.025431 -2.729304 -4.447740 19 47 0 3.847929 0.067329 -2.849933 20 47 0 -0.026521 2.824214 -4.395518 21 47 0 -3.846500 -0.002963 -2.833857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379824 0.000000 3 C 3.287613 1.360066 0.000000 4 C 3.287689 1.360056 2.341302 0.000000 5 C 4.638013 2.422241 1.405202 2.766266 0.000000 6 C 4.638081 2.422238 2.766248 1.405224 2.424956 7 C 5.192243 2.812420 2.421793 2.421815 1.407843 8 H 3.238319 2.083802 1.085764 3.305295 2.176708 9 H 3.238507 2.083818 3.305311 1.085759 3.851298 10 H 5.439890 3.393096 2.161136 3.851084 1.085496 11 H 5.439999 3.393095 3.851066 2.161156 3.420752 12 H 6.278797 3.898973 3.413618 3.413647 2.171963 13 Ag 4.359975 6.739784 7.525674 7.521844 8.921173 14 Ag 2.926707 4.930713 5.984000 5.382961 7.251760 15 Ag 2.926262 4.934990 5.987725 5.388397 7.256113 16 Ag 2.924856 4.937778 5.394036 5.988947 6.758090 17 Ag 2.927474 4.935128 5.390922 5.985975 6.754361 18 Ag 5.005436 7.112309 7.843749 7.841423 9.162193 19 Ag 4.635970 6.286546 6.266761 7.566578 7.546590 20 Ag 5.004825 7.105182 7.836877 7.832764 9.154103 21 Ag 4.633514 6.274422 7.556358 6.248844 8.680195 6 7 8 9 10 6 C 0.000000 7 C 1.407841 0.000000 8 H 3.851283 3.418031 0.000000 9 H 2.176710 3.418036 4.162706 0.000000 10 H 3.420754 2.179332 2.509066 4.935566 0.000000 11 H 1.085495 2.179324 4.935551 2.509064 4.339565 12 H 2.171971 1.086554 4.330746 4.330757 2.524446 13 Ag 8.917846 9.552199 7.154118 7.147006 9.599712 14 Ag 6.746271 7.584950 5.969715 4.846759 8.101380 15 Ag 6.752018 7.590209 5.972360 4.852589 8.105355 16 Ag 7.258500 7.594745 4.859743 5.971408 7.291661 17 Ag 7.254886 7.590802 4.857063 5.968917 7.287830 18 Ag 9.160147 9.764418 7.502343 7.498077 9.813836 19 Ag 8.693361 8.684921 5.374504 7.800947 7.767821 20 Ag 9.150473 9.755031 7.496990 7.489381 9.806093 21 Ag 7.526658 8.667462 7.794762 5.354073 9.666374 11 12 13 14 15 11 H 0.000000 12 H 2.524453 0.000000 13 Ag 9.594182 10.638751 0.000000 14 Ag 7.278041 8.637251 3.004125 0.000000 15 Ag 7.284237 8.642700 3.003768 2.779785 0.000000 16 Ag 8.106806 8.647605 3.003666 4.018271 2.902220 17 Ag 8.103135 8.643400 3.005143 2.904774 4.020709 18 Ag 9.810420 10.810750 2.783597 4.860541 2.860987 19 Ag 9.678155 9.671435 4.236176 5.497714 5.496808 20 Ag 9.800035 10.800825 2.784211 2.860004 4.859825 21 Ag 7.744869 9.652752 4.238604 2.806975 2.806988 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779352 0.000000 18 Ag 2.860450 4.860697 0.000000 19 Ag 2.807203 2.807110 4.998563 0.000000 20 Ag 4.858785 2.859882 5.554007 5.000061 0.000000 21 Ag 5.496223 5.498839 5.002940 7.694767 5.002395 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.108399 -0.015096 -0.006114 2 7 0 -4.488203 -0.024477 -0.003619 3 6 0 -5.175875 -1.197885 -0.004568 4 6 0 -5.185212 1.143397 -0.002530 5 6 0 -6.580276 -1.245330 -0.004506 6 6 0 -6.589970 1.179605 -0.002398 7 6 0 -7.300600 -0.035721 -0.003426 8 1 0 -4.581040 -2.106209 -0.005343 9 1 0 -4.597687 2.056462 -0.001693 10 1 0 -7.088173 -2.204674 -0.005279 11 1 0 -7.105526 2.134854 -0.001513 12 1 0 -8.387145 -0.040073 -0.003385 13 47 0 2.251462 0.014695 0.004156 14 47 0 0.005683 1.451252 1.388912 15 47 0 0.012182 1.450717 -1.390866 16 47 0 0.031136 -1.451441 -1.389618 17 47 0 0.025342 -1.453456 1.389728 18 47 0 2.062673 0.011844 -2.773030 19 47 0 0.504581 -3.844524 -0.000593 20 47 0 2.048488 0.012928 2.780958 21 47 0 0.447034 3.850028 -0.000402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762578 0.0696412 0.0565645 Leave Link 202 at Fri Jul 18 04:15:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.9592863039 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 Fri Jul 18 04:15:32 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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 04:15:58 2008, MaxMem= 1009254400 cpu: 59.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:16:09 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13444.9939614446 Leave Link 401 at Fri Jul 18 04:16:37 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30535810626 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30535810626 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-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=1.69D-04 MaxDP=3.59D-03 OVMax= 3.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.43D-05 CP: 1.00D+00 E= -1706.30555325744 Delta-E= -0.000195151175 Rises=F Damp=T DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30555325744 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-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= 0.061 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.04D-03 DE=-1.95D-04 OVMax= 1.74D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 2.17D+00 E= -1706.30576403431 Delta-E= -0.000210776875 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30576403431 IErMin= 3 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 4.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.654D+00 0.123D+01 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.654D+00 0.123D+01 0.422D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=3.60D-04 DE=-2.11D-04 OVMax= 8.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-06 CP: 1.00D+00 2.19D+00 5.06D-01 E= -1706.30576752183 Delta-E= -0.000003487519 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30576752183 IErMin= 4 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D+00 0.465D+00 0.234D+00 0.550D+00 Coeff: -0.248D+00 0.465D+00 0.234D+00 0.550D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.46D-04 DE=-3.49D-06 OVMax= 3.77D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 2.19D+00 5.66D-01 6.54D-01 E= -1706.30576772159 Delta-E= -0.000000199753 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30576772159 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01 0.374D-01 0.677D-01 0.360D+00 0.556D+00 Coeff: -0.207D-01 0.374D-01 0.677D-01 0.360D+00 0.556D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=7.46D-05 DE=-2.00D-07 OVMax= 1.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 2.19D+00 5.47D-01 7.56D-01 7.20D-01 E= -1706.30576777378 Delta-E= -0.000000052197 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30576777378 IErMin= 6 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02-0.192D-01 0.189D-01 0.155D+00 0.324D+00 0.511D+00 Coeff: 0.982D-02-0.192D-01 0.189D-01 0.155D+00 0.324D+00 0.511D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.76D-05 DE=-5.22D-08 OVMax= 3.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 2.19D+00 5.56D-01 7.59D-01 7.53D-01 CP: 7.00D-01 E= -1706.30576777809 Delta-E= -0.000000004306 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30576777809 IErMin= 7 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-02-0.148D-01 0.208D-02 0.455D-01 0.118D+00 0.309D+00 Coeff-Com: 0.533D+00 Coeff: 0.771D-02-0.148D-01 0.208D-02 0.455D-01 0.118D+00 0.309D+00 Coeff: 0.533D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=6.07D-06 DE=-4.31D-09 OVMax= 1.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 2.19D+00 5.60D-01 7.57D-01 7.50D-01 CP: 7.30D-01 7.53D-01 E= -1706.30576777685 Delta-E= 0.000000001234 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.30576777809 IErMin= 8 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.477D-02-0.185D-02 0.242D-02 0.137D-01 0.916D-01 Coeff-Com: 0.313D+00 0.583D+00 Coeff: 0.252D-02-0.477D-02-0.185D-02 0.242D-02 0.137D-01 0.916D-01 Coeff: 0.313D+00 0.583D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.04D-06 DE= 1.23D-09 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 2.19D+00 5.58D-01 7.62D-01 7.52D-01 CP: 7.48D-01 8.25D-01 6.11D-01 E= -1706.30576777765 Delta-E= -0.000000000794 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.30576777809 IErMin= 9 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-03-0.130D-02-0.150D-02-0.436D-02-0.474D-02 0.246D-01 Coeff-Com: 0.141D+00 0.378D+00 0.468D+00 Coeff: 0.701D-03-0.130D-02-0.150D-02-0.436D-02-0.474D-02 0.246D-01 Coeff: 0.141D+00 0.378D+00 0.468D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=1.45D-06 DE=-7.94D-10 OVMax= 4.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 2.19D+00 5.58D-01 7.62D-01 7.55D-01 CP: 7.51D-01 8.22D-01 7.05D-01 7.04D-01 E= -1706.30576777779 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.30576777809 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.241D-03-0.446D-03-0.317D-02-0.563D-02-0.587D-02 Coeff-Com: 0.107D-01 0.864D-01 0.227D+00 0.691D+00 Coeff: -0.120D-03 0.241D-03-0.446D-03-0.317D-02-0.563D-02-0.587D-02 Coeff: 0.107D-01 0.864D-01 0.227D+00 0.691D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.21D-07 DE=-1.44D-10 OVMax= 1.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.72D-09 CP: 1.00D+00 2.19D+00 5.58D-01 7.61D-01 7.57D-01 CP: 7.54D-01 8.36D-01 7.25D-01 7.08D-01 9.36D-01 E= -1706.30576777737 Delta-E= 0.000000000426 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1706.30576777809 IErMin=11 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 8.78D-14 BMatP= 6.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.230D-03-0.120D-03-0.125D-02-0.259D-02-0.442D-02 Coeff-Com: -0.474D-02 0.954D-02 0.824D-01 0.341D+00 0.580D+00 Coeff: -0.119D-03 0.230D-03-0.120D-03-0.125D-02-0.259D-02-0.442D-02 Coeff: -0.474D-02 0.954D-02 0.824D-01 0.341D+00 0.580D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=1.83D-07 DE= 4.26D-10 OVMax= 4.72D-07 SCF Done: E(RB+HF-LYP) = -1706.30576778 A.U. after 11 cycles Convg = 0.3746D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864789085748D+02 PE=-1.014351379682D+04 EE= 4.433769834164D+03 Leave Link 502 at Fri Jul 18 04:24:05 2008, MaxMem= 1009254400 cpu: 1739.4 (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= 42538 LenC2= 6826 LenP2D= 27721. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:24:39 2008, MaxMem= 1009254400 cpu: 92.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:24:50 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:27:27 2008, MaxMem= 1009254400 cpu: 583.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.02121443D+00-1.42292384D-02 8.41871639D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000009390 0.000035154 -0.000022820 2 7 -0.000002699 -0.000023586 0.000161034 3 6 -0.000077153 0.000004714 -0.000125234 4 6 0.000075623 0.000007781 -0.000119850 5 6 -0.000015205 0.000001548 0.000063667 6 6 0.000014978 0.000000891 0.000061842 7 6 -0.000000594 -0.000000287 -0.000066400 8 1 0.000009563 -0.000003105 0.000000194 9 1 -0.000009944 -0.000004743 -0.000002045 10 1 0.000004695 -0.000000423 -0.000000009 11 1 -0.000005910 0.000000049 -0.000001030 12 1 -0.000000846 0.000000596 0.000013487 13 47 0.000007744 0.000031954 0.000077316 14 47 0.000062292 -0.000028723 -0.000016433 15 47 0.000021612 0.000006907 -0.000008212 16 47 -0.000000301 -0.000006160 -0.000000601 17 47 -0.000069773 -0.000047003 -0.000001482 18 47 -0.000011441 0.000014837 0.000014092 19 47 0.000005977 0.000012428 -0.000011158 20 47 -0.000003494 -0.000008792 -0.000005517 21 47 -0.000014515 0.000005962 -0.000010841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161034 RMS 0.000040716 Leave Link 716 at Fri Jul 18 04:27:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100132 RMS 0.000014021 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 89 87 91 90 92 Eigenvalues --- 0.00002 0.00009 0.00034 0.00152 0.00369 Eigenvalues --- 0.00754 0.00863 0.01022 0.01288 0.01535 Eigenvalues --- 0.01847 0.02000 0.02001 0.02004 0.02040 Eigenvalues --- 0.02065 0.02140 0.02161 0.02395 0.02607 Eigenvalues --- 0.02901 0.02955 0.03248 0.03364 0.03892 Eigenvalues --- 0.04305 0.05539 0.05679 0.06366 0.06605 Eigenvalues --- 0.07011 0.07489 0.08213 0.08873 0.09306 Eigenvalues --- 0.10393 0.12541 0.16000 0.16000 0.16004 Eigenvalues --- 0.16113 0.16479 0.22001 0.22149 0.25060 Eigenvalues --- 0.30142 0.35039 0.35106 0.35201 0.35261 Eigenvalues --- 0.36380 0.40810 0.42694 0.44571 0.47226 Eigenvalues --- 0.53633 1.783891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.07456167D-07. Quartic linear search produced a step of -0.78048. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.00898380 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49722 -0.00001 0.00002 -0.00022 -0.00019 4.49702 R2 5.53067 -0.00001 -0.00004 -0.00177 -0.00180 5.52887 R3 5.52983 -0.00001 -0.00007 0.00025 0.00019 5.53002 R4 5.52718 0.00000 0.00001 0.00056 0.00058 5.52775 R5 5.53212 -0.00002 0.00023 0.00087 0.00110 5.53322 R6 2.57015 -0.00010 0.00002 0.00000 0.00002 2.57017 R7 2.57013 -0.00010 0.00002 0.00001 0.00003 2.57016 R8 2.65545 0.00004 0.00000 0.00001 0.00001 2.65546 R9 2.05180 0.00001 0.00000 0.00000 -0.00001 2.05179 R10 2.65549 0.00003 -0.00001 -0.00004 -0.00005 2.65544 R11 2.05179 0.00001 0.00000 0.00001 0.00001 2.05179 R12 2.66044 -0.00002 0.00000 0.00000 0.00000 2.66044 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66043 -0.00002 0.00000 0.00000 0.00001 2.66044 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05329 0.00001 0.00000 0.00000 0.00000 2.05328 R17 5.67697 -0.00003 0.00016 0.00182 0.00198 5.67895 R18 5.67630 -0.00001 0.00006 -0.00003 0.00002 5.67632 R19 5.67611 0.00000 0.00011 0.00045 0.00056 5.67667 R20 5.67890 -0.00003 0.00029 0.00316 0.00345 5.68235 R21 5.26024 0.00000 -0.00003 -0.00035 -0.00038 5.25985 R22 8.00521 -0.00001 0.00107 0.01177 0.01283 8.01805 R23 5.26140 -0.00001 0.00002 -0.00072 -0.00070 5.26070 R24 8.00980 0.00000 -0.00041 -0.00077 -0.00118 8.00862 R25 5.25303 -0.00001 -0.00002 -0.00099 -0.00102 5.25202 R26 5.48923 -0.00003 0.00015 0.00077 0.00092 5.49015 R27 5.40462 0.00000 0.00001 0.00081 0.00082 5.40544 R28 5.30441 0.00001 0.00000 0.00056 0.00057 5.30498 R29 5.48440 0.00000 -0.00009 0.00032 0.00024 5.48464 R30 5.40648 -0.00002 0.00009 0.00052 0.00061 5.40709 R31 5.30444 0.00001 -0.00001 -0.00018 -0.00019 5.30425 R32 5.25222 -0.00001 0.00002 -0.00062 -0.00061 5.25160 R33 5.40547 0.00000 -0.00002 -0.00062 -0.00063 5.40483 R34 5.30484 0.00001 -0.00004 -0.00022 -0.00026 5.30459 R35 5.30467 0.00000 -0.00003 0.00011 0.00008 5.30475 R36 5.40439 0.00000 -0.00005 0.00035 0.00031 5.40470 A1 2.38011 0.00000 0.00030 0.00590 0.00620 2.38631 A2 2.38494 0.00000 0.00043 0.00057 0.00097 2.38591 A3 2.38920 0.00000 -0.00028 -0.00578 -0.00606 2.38314 A4 2.38390 0.00000 -0.00043 -0.00057 -0.00102 2.38288 A5 1.51388 0.00000 -0.00001 -0.00013 -0.00014 1.51374 A6 1.51432 0.00000 0.00000 0.00006 0.00006 1.51439 A7 2.10483 -0.00003 0.00001 0.00003 0.00004 2.10488 A8 2.10493 -0.00003 0.00001 -0.00003 -0.00003 2.10491 A9 2.07342 0.00006 -0.00002 0.00000 -0.00002 2.07340 A10 2.13466 -0.00002 0.00001 -0.00002 -0.00001 2.13465 A11 2.03170 0.00001 -0.00001 0.00002 0.00002 2.03172 A12 2.11682 0.00000 0.00000 -0.00001 -0.00001 2.11681 A13 2.13464 -0.00001 0.00001 0.00002 0.00003 2.13467 A14 2.03175 0.00001 -0.00001 -0.00003 -0.00004 2.03171 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11681 A16 2.07413 -0.00002 0.00001 0.00001 0.00001 2.07415 A17 2.09147 0.00001 0.00000 0.00000 0.00000 2.09147 A18 2.11758 0.00001 0.00000 -0.00001 -0.00001 2.11757 A19 2.07414 -0.00002 0.00000 0.00000 0.00000 2.07414 A20 2.09147 0.00001 0.00000 0.00000 0.00000 2.09147 A21 2.11757 0.00001 0.00000 0.00000 0.00000 2.11757 A22 2.07538 0.00001 -0.00001 0.00000 -0.00001 2.07537 A23 2.10390 0.00000 0.00001 0.00001 0.00002 2.10391 A24 2.10391 0.00000 0.00000 -0.00001 -0.00001 2.10391 A25 1.46530 0.00000 -0.00006 -0.00068 -0.00074 1.46456 A26 1.99290 0.00000 -0.00001 -0.00025 -0.00026 1.99264 A27 1.69903 0.00000 -0.00019 -0.00208 -0.00226 1.69677 A28 1.46606 0.00000 -0.00003 -0.00026 -0.00028 1.46578 A29 1.69874 0.00000 -0.00019 -0.00173 -0.00193 1.69681 A30 1.99231 0.00000 -0.00004 -0.00034 -0.00038 1.99193 A31 1.99171 0.00001 -0.00008 -0.00068 -0.00077 1.99094 A32 1.69762 0.00001 0.00003 0.00007 0.00010 1.69772 A33 1.99244 0.00000 -0.00004 -0.00060 -0.00064 1.99180 A34 1.69835 0.00000 0.00006 0.00001 0.00006 1.69841 A35 1.54077 0.00000 -0.00006 -0.00060 -0.00067 1.54010 A36 3.00074 0.00001 -0.00007 -0.00061 -0.00068 3.00006 A37 1.54177 0.00000 0.00003 0.00032 0.00035 1.54212 A38 1.54127 0.00000 -0.00004 -0.00042 -0.00046 1.54080 A39 2.27678 0.00001 -0.00013 -0.00182 -0.00195 2.27483 A40 1.54140 0.00000 0.00001 -0.00004 -0.00003 1.54137 A41 1.65158 0.00000 0.00004 0.00049 0.00053 1.65211 A42 2.08975 0.00000 0.00001 0.00021 0.00022 2.08997 A43 1.88160 0.00000 0.00007 0.00048 0.00055 1.88214 A44 1.57087 0.00000 0.00001 0.00030 0.00031 1.57118 A45 2.07711 0.00000 -0.00002 -0.00054 -0.00056 2.07655 A46 2.59372 0.00000 -0.00005 0.00010 0.00005 2.59377 A47 2.16322 0.00000 -0.00013 -0.00095 -0.00108 2.16215 A48 1.65187 0.00000 0.00006 0.00047 0.00053 1.65241 A49 2.08986 0.00000 0.00002 -0.00017 -0.00015 2.08970 A50 1.88180 0.00000 0.00008 0.00015 0.00023 1.88203 A51 1.57057 0.00000 0.00000 -0.00023 -0.00023 1.57034 A52 2.07702 0.00000 0.00001 0.00034 0.00035 2.07737 A53 2.59350 0.00000 -0.00004 -0.00013 -0.00017 2.59333 A54 2.16297 0.00000 -0.00012 0.00012 0.00000 2.16297 A55 1.65242 -0.00001 0.00004 0.00032 0.00035 1.65277 A56 2.09102 0.00000 0.00002 0.00009 0.00011 2.09113 A57 1.88384 0.00000 -0.00015 -0.00169 -0.00185 1.88199 A58 1.57194 -0.00001 0.00005 0.00032 0.00036 1.57230 A59 2.59399 -0.00001 0.00015 0.00154 0.00168 2.59567 A60 2.07771 -0.00001 0.00003 0.00063 0.00066 2.07838 A61 2.15990 0.00000 0.00025 0.00303 0.00328 2.16318 A62 1.65093 0.00000 -0.00004 -0.00027 -0.00031 1.65062 A63 1.88261 0.00001 -0.00021 -0.00186 -0.00206 1.88055 A64 2.08937 0.00000 -0.00006 -0.00048 -0.00054 2.08883 A65 1.56980 0.00001 -0.00005 -0.00039 -0.00044 1.56937 A66 2.59209 0.00001 0.00006 0.00082 0.00086 2.59296 A67 2.07672 0.00001 -0.00004 -0.00074 -0.00078 2.07594 A68 2.16146 0.00000 0.00031 0.00282 0.00313 2.16459 D1 -2.37890 0.00000 0.00050 0.01198 0.01248 -2.36642 D2 0.76381 0.00000 0.00060 0.01424 0.01484 0.77866 D3 2.38114 0.00000 -0.00024 0.00555 0.00530 2.38644 D4 -0.75933 0.00000 -0.00014 0.00781 0.00766 -0.75167 D5 0.76150 0.00000 -0.00038 0.01137 0.01099 0.77249 D6 -2.37897 0.00000 -0.00028 0.01363 0.01336 -2.36561 D7 -0.76972 0.00000 0.00038 0.01830 0.01867 -0.75105 D8 2.37300 0.00000 0.00048 0.02056 0.02103 2.39403 D9 3.14093 0.00000 -0.00057 -0.00002 -0.00060 3.14033 D10 2.20036 0.00000 -0.00058 0.00021 -0.00037 2.19999 D11 -1.47898 0.00001 -0.00070 -0.00052 -0.00123 -1.48020 D12 0.00015 0.00000 0.00003 0.00040 0.00043 0.00058 D13 -0.94042 0.00000 0.00003 0.00063 0.00066 -0.93976 D14 1.66343 0.00000 -0.00009 -0.00010 -0.00020 1.66324 D15 3.13510 0.00000 0.00040 0.00865 0.00906 -3.13903 D16 -2.20776 0.00000 0.00041 0.00887 0.00929 -2.19847 D17 1.47156 0.00000 0.00049 0.00865 0.00916 1.48072 D18 -0.00012 0.00000 -0.00002 -0.00012 -0.00015 -0.00027 D19 0.94021 0.00000 -0.00001 0.00010 0.00008 0.94029 D20 -1.66366 0.00000 0.00007 -0.00012 -0.00005 -1.66371 D21 -3.14092 0.00000 0.00057 0.00002 0.00059 -3.14033 D22 2.20182 0.00000 0.00058 -0.00008 0.00049 2.20231 D23 -1.47830 -0.00001 0.00086 0.00320 0.00404 -1.47426 D24 -0.00015 0.00000 -0.00003 -0.00040 -0.00043 -0.00058 D25 -0.94060 0.00000 -0.00003 -0.00049 -0.00053 -0.94112 D26 1.66247 0.00000 0.00025 0.00278 0.00303 1.66549 D27 -3.13511 0.00000 -0.00040 -0.00865 -0.00904 3.13904 D28 1.48665 -0.00001 -0.00062 -0.01097 -0.01158 1.47507 D29 -2.19506 0.00000 -0.00044 -0.00928 -0.00971 -2.20477 D30 0.00012 0.00000 0.00002 0.00012 0.00015 0.00027 D31 -1.66131 -0.00001 -0.00019 -0.00220 -0.00239 -1.66370 D32 0.94017 0.00000 -0.00001 -0.00051 -0.00052 0.93965 D33 -3.14046 0.00000 0.00010 0.00222 0.00232 -3.13814 D34 0.00118 0.00000 0.00010 0.00219 0.00229 0.00348 D35 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D36 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D37 3.14045 0.00000 -0.00010 -0.00222 -0.00232 3.13813 D38 -0.00121 0.00001 -0.00010 -0.00221 -0.00232 -0.00352 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 3.14149 0.00000 -0.00001 0.00001 0.00001 3.14149 D41 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D42 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D43 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D44 -0.00004 0.00000 0.00000 0.00005 0.00004 0.00001 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D47 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D48 0.00007 0.00000 0.00000 0.00003 0.00003 0.00011 D49 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D50 3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14152 D51 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D52 -0.00004 0.00000 0.00000 -0.00004 -0.00005 -0.00009 D53 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D54 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D55 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D56 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D57 -0.00015 0.00000 -0.00003 -0.00039 -0.00042 -0.00057 D58 0.90991 0.00000 -0.00008 -0.00089 -0.00097 0.90893 D59 -0.68562 0.00000 0.00007 0.00076 0.00083 -0.68479 D60 0.00012 0.00000 0.00002 0.00012 0.00014 0.00026 D61 0.68594 0.00000 -0.00007 -0.00090 -0.00096 0.68497 D62 -0.90992 0.00000 0.00007 0.00040 0.00047 -0.90945 D63 0.00015 0.00000 0.00003 0.00039 0.00042 0.00057 D64 0.91031 0.00000 0.00001 0.00030 0.00032 0.91063 D65 -0.68511 0.00000 0.00001 0.00041 0.00041 -0.68470 D66 -0.00012 0.00000 -0.00002 -0.00012 -0.00014 -0.00026 D67 -0.91111 0.00000 -0.00005 -0.00042 -0.00046 -0.91157 D68 0.68515 0.00000 0.00000 -0.00014 -0.00014 0.68501 D69 0.00024 0.00000 0.00001 0.00018 0.00019 0.00043 D70 -0.95149 0.00000 0.00002 0.00074 0.00076 -0.95073 D71 0.95146 0.00000 -0.00001 0.00049 0.00048 0.95194 D72 -0.00027 0.00000 0.00000 0.00105 0.00105 0.00078 D73 -0.00025 0.00000 -0.00001 -0.00019 -0.00020 -0.00045 D74 0.31901 0.00001 -0.00060 -0.00622 -0.00682 0.31219 D75 -0.31622 0.00000 -0.00027 -0.00133 -0.00160 -0.31782 D76 0.00304 0.00000 -0.00086 -0.00736 -0.00822 -0.00518 D77 -0.00025 0.00000 -0.00001 -0.00019 -0.00020 -0.00045 D78 -0.32093 0.00000 0.00050 0.00514 0.00566 -0.31528 D79 0.31520 0.00000 0.00023 0.00057 0.00080 0.31600 D80 -0.00549 0.00000 0.00074 0.00590 0.00665 0.00117 D81 0.00024 0.00000 0.00001 0.00018 0.00019 0.00043 D82 -0.95050 0.00000 0.00004 0.00008 0.00013 -0.95037 D83 0.95301 -0.00001 0.00007 0.00032 0.00038 0.95339 D84 0.00227 -0.00001 0.00010 0.00022 0.00032 0.00259 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.045884 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-5.612400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 18 04:27:49 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.003550 0.016576 -0.257909 2 7 0 -0.001235 -0.000276 2.121752 3 6 0 1.169957 0.013457 2.813074 4 6 0 -1.170985 -0.027893 2.815091 5 6 0 1.213223 0.000076 4.217551 6 6 0 -1.211352 -0.042762 4.219630 7 6 0 0.001677 -0.028567 4.934044 8 1 0 2.079904 0.035519 2.221139 9 1 0 -2.082159 -0.037951 2.224716 10 1 0 2.170905 0.011880 4.728437 11 1 0 -2.167976 -0.064836 4.732156 12 1 0 0.002798 -0.039559 6.020540 13 47 0 0.000505 0.044814 -4.618942 14 47 0 -1.460369 1.412238 -2.376832 15 47 0 -1.444865 -1.366899 -2.396181 16 47 0 1.457429 -1.349405 -2.392436 17 47 0 1.444842 1.429535 -2.374326 18 47 0 0.018384 -2.732814 -4.440749 19 47 0 3.848639 0.053757 -2.831610 20 47 0 -0.013960 2.820270 -4.403514 21 47 0 -3.848127 0.012103 -2.844842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379722 0.000000 3 C 3.287562 1.360075 0.000000 4 C 3.287584 1.360072 2.341308 0.000000 5 C 4.637947 2.422247 1.405207 2.766247 0.000000 6 C 4.637959 2.422247 2.766260 1.405198 2.424954 7 C 5.192152 2.812436 2.421810 2.421797 1.407845 8 H 3.238335 2.083818 1.085761 3.305311 2.176707 9 H 3.238366 2.083811 3.305309 1.085763 3.851283 10 H 5.439846 3.393103 2.161138 3.851066 1.085495 11 H 5.439864 3.393103 3.851079 2.161133 3.420752 12 H 6.278703 3.898988 3.413636 3.413621 2.171973 13 Ag 4.361127 6.740845 7.523527 7.526122 8.919434 14 Ag 2.925753 4.935739 5.984173 5.395718 7.254528 15 Ag 2.926362 4.935934 5.989909 5.387513 7.257789 16 Ag 2.925161 4.932114 5.388633 5.981077 6.750753 17 Ag 2.928056 4.934594 5.384232 5.991384 6.749062 18 Ag 5.005574 7.108696 7.841305 7.834437 9.157646 19 Ag 4.632998 6.273774 6.248153 7.555694 7.525886 20 Ag 5.004683 7.108779 7.833198 7.845954 9.153263 21 Ag 4.633898 6.282180 7.562617 6.261271 8.688774 6 7 8 9 10 6 C 0.000000 7 C 1.407845 0.000000 8 H 3.851293 3.418039 0.000000 9 H 2.176697 3.418028 4.162713 0.000000 10 H 3.420750 2.179326 2.509061 4.935550 0.000000 11 H 1.085496 2.179327 4.935561 2.509052 4.339561 12 H 2.171968 1.086552 4.330757 4.330742 2.524453 13 Ag 8.921694 9.553269 7.149175 7.154020 9.596105 14 Ag 6.759611 7.593576 5.964078 4.864556 8.101358 15 Ag 6.751061 7.590508 5.975819 4.850251 8.107713 16 Ag 7.249078 7.585588 4.857012 5.963781 7.284846 17 Ag 7.259702 7.590854 4.844056 5.978665 7.279159 18 Ag 9.151546 9.757048 7.502951 7.490193 9.810233 19 Ag 8.679447 8.666676 5.353412 7.794177 7.744085 20 Ag 9.164568 9.762485 7.484994 7.508682 9.800674 21 Ag 7.540713 8.679499 7.797837 5.368572 9.673846 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.599863 10.639817 0.000000 14 Ag 7.295215 8.646642 3.005173 0.000000 15 Ag 7.282269 8.642844 3.003780 2.779247 0.000000 16 Ag 8.096511 8.637697 3.003964 4.017519 2.902349 17 Ag 8.110961 8.643581 3.006969 2.905263 4.021309 18 Ag 9.800024 10.802427 2.783395 4.860855 2.861307 19 Ag 9.665623 9.651930 4.242967 5.498896 5.498094 20 Ag 9.819577 10.809246 2.783842 2.860436 4.858935 21 Ag 7.761425 9.665779 4.237980 2.807276 2.806886 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779028 0.000000 18 Ag 2.860114 4.861073 0.000000 19 Ag 2.807067 2.807154 5.002515 0.000000 20 Ag 4.857531 2.860043 5.553303 5.004412 0.000000 21 Ag 5.496116 5.499638 5.003138 7.696890 5.001610 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107886 -0.011109 -0.002748 2 7 0 -4.487599 -0.017428 -0.004151 3 6 0 -5.183044 1.151344 -0.015734 4 6 0 -5.176876 -1.189807 0.010693 5 6 0 -6.587730 1.189491 -0.012861 6 6 0 -6.581332 -1.235300 0.014521 7 6 0 -7.300017 -0.024773 0.002565 8 1 0 -4.594266 2.063528 -0.027457 9 1 0 -4.583290 -2.098906 0.019481 10 1 0 -7.101986 2.145392 -0.022490 11 1 0 -7.090534 -2.193876 0.026568 12 1 0 -8.386562 -0.027615 0.005222 13 47 0 2.253192 0.008752 0.002523 14 47 0 0.026934 -1.451372 -1.391348 15 47 0 0.024954 -1.453571 1.387897 16 47 0 0.010803 1.448743 1.388855 17 47 0 0.014010 1.453862 -1.390167 18 47 0 2.053679 0.008229 2.778758 19 47 0 0.452017 3.850435 0.004359 20 47 0 2.059069 0.011263 -2.774541 21 47 0 0.492882 -3.846343 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762427 0.0696479 0.0565524 Leave Link 202 at Fri Jul 18 04:28:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 284 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3216.8175487754 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 Fri Jul 18 04:28:11 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= 42538 LenC2= 6826 LenP2D= 27719. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1323 NPtTot= 273070 NUsed= 282416 NTot= 282448 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Jul 18 04:28:36 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 18 04:28:47 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-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 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13445.2340680108 Leave Link 401 at Fri Jul 18 04:29:15 2008, MaxMem= 1009254400 cpu: 68.3 (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. Integral symmetry usage will be decided dynamically. 282415 words used for storage of precomputed grid. IEnd= 626617 IEndB= 626617 NGot=1009254400 MDV=1008737144 LenX=1008737144 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1699.50154286800 DIIS: error= 1.23D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1699.50154286800 IErMin= 1 ErrMin= 1.23D-01 ErrMax= 1.23D-01 EMaxC= 1.00D-01 BMatC= 2.02D+00 BMatP= 2.02D+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 Recover alternate guess density for next cycle. RMSDP=2.98D-02 MaxDP=1.57D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-02 CP: 7.85D-01 E= -1704.41976290404 Delta-E= -4.918220036032 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.41976290404 IErMin= 1 ErrMin= 1.23D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.89D+00 BMatP= 2.02D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.46D-02 MaxDP=1.37D+00 DE=-4.92D+00 OVMax= 4.19D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-02 CP: 7.42D-01 3.97D-01 E= -1703.30362091722 Delta-E= 1.116141986815 Rises=F Damp=F DIIS: error= 9.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1704.41976290404 IErMin= 3 ErrMin= 9.06D-02 ErrMax= 9.06D-02 EMaxC= 1.00D-01 BMatC= 3.25D+00 BMatP= 2.02D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.000D+00 0.629D+00 0.371D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-02 MaxDP=3.50D-01 DE= 1.12D+00 OVMax= 4.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.64D-03 CP: 7.76D-01 3.28D-01 5.53D-01 E= -1706.15941646370 Delta-E= -2.855795546477 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.15941646370 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 2.02D+00 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: 0.440D-01 0.397D-01 0.104D+00 0.812D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.364D-01 0.329D-01 0.860D-01 0.845D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.89D-03 MaxDP=2.39D-01 DE=-2.86D+00 OVMax= 3.50D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-03 CP: 7.77D-01 3.45D-01 6.18D-01 6.95D-01 E= -1706.01515064409 Delta-E= 0.144265819608 Rises=F Damp=F DIIS: error= 2.62D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.15941646370 IErMin= 4 ErrMin= 1.72D-02 ErrMax= 2.62D-02 EMaxC= 1.00D-01 BMatC= 1.82D-01 BMatP= 8.75D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.628D+00 0.372D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.628D+00 0.372D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.16D-03 MaxDP=1.62D-01 DE= 1.44D-01 OVMax= 2.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 7.74D-01 3.34D-01 6.06D-01 8.11D-01 4.71D-01 E= -1706.28864300091 Delta-E= -0.273492356822 Rises=F Damp=F DIIS: error= 5.86D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28864300091 IErMin= 6 ErrMin= 5.86D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: -0.135D-02-0.225D-02-0.908D-02 0.336D+00 0.191D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.543D-01 0.000D+00 0.946D+00 Coeff: -0.127D-02-0.212D-02-0.855D-02 0.320D+00 0.180D+00 0.513D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.64D-02 DE=-2.73D-01 OVMax= 5.32D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.11D-04 CP: 7.75D-01 3.32D-01 5.88D-01 8.66D-01 4.25D-01 CP: 6.14D-01 E= -1706.30361694449 Delta-E= -0.014973943579 Rises=F Damp=F DIIS: error= 4.58D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30361694449 IErMin= 7 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: -0.514D-03-0.576D-03-0.923D-02 0.110D+00 0.488D-01 0.343D+00 Coeff-Com: 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.727D-01 Coeff-En: 0.927D+00 Coeff: -0.490D-03-0.550D-03-0.881D-02 0.105D+00 0.465D-01 0.331D+00 Coeff: 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.25D-02 DE=-1.50D-02 OVMax= 1.78D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 7.75D-01 3.32D-01 5.88D-01 8.62D-01 4.29D-01 CP: 6.94D-01 6.65D-01 E= -1706.30557204208 Delta-E= -0.001955097589 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30557204208 IErMin= 8 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.72D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.163D-04 0.199D-03-0.365D-02 0.120D-01-0.237D-02 0.124D+00 Coeff-Com: 0.327D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.536D-01 0.946D+00 Coeff: -0.161D-04 0.197D-03-0.360D-02 0.118D-01-0.234D-02 0.122D+00 Coeff: 0.323D+00 0.548D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.47D-05 MaxDP=3.19D-03 DE=-1.96D-03 OVMax= 3.08D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.70D-05 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.26D-01 CP: 7.12D-01 7.07D-01 6.63D-01 E= -1706.30576034911 Delta-E= -0.000188307029 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30576034911 IErMin= 9 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.428D-04 0.897D-04-0.145D-02 0.300D-02-0.279D-02 0.514D-01 Coeff-Com: 0.156D+00 0.287D+00 0.507D+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 0.100D+01 Coeff: 0.427D-04 0.895D-04-0.145D-02 0.300D-02-0.279D-02 0.513D-01 Coeff: 0.155D+00 0.287D+00 0.508D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=6.66D-04 DE=-1.88D-04 OVMax= 1.37D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.08D-01 7.20D-01 6.66D-01 7.13D-01 E= -1706.30576615244 Delta-E= -0.000005803333 Rises=F Damp=F DIIS: error= 7.88D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30576615244 IErMin=10 ErrMin= 7.88D-05 ErrMax= 7.88D-05 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.337D-05-0.708D-04-0.164D-03-0.994D-03 0.536D-02 Coeff-Com: 0.281D-01 0.598D-01 0.290D+00 0.618D+00 Coeff: 0.118D-04-0.337D-05-0.708D-04-0.164D-03-0.994D-03 0.536D-02 Coeff: 0.281D-01 0.598D-01 0.290D+00 0.618D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=2.20D-04 DE=-5.80D-06 OVMax= 3.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.18D-01 6.70D-01 7.68D-01 8.31D-01 E= -1706.30576702951 Delta-E= -0.000000877063 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30576702951 IErMin=11 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 7.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05-0.599D-05 0.371D-04-0.329D-03-0.411D-03 0.354D-03 Coeff-Com: 0.773D-02 0.189D-01 0.137D+00 0.342D+00 0.495D+00 Coeff: -0.121D-05-0.599D-05 0.371D-04-0.329D-03-0.411D-03 0.354D-03 Coeff: 0.773D-02 0.189D-01 0.137D+00 0.342D+00 0.495D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=5.08D-05 DE=-8.77D-07 OVMax= 1.34D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.70D-01 7.80D-01 8.26D-01 CP: 7.98D-01 E= -1706.30576709412 Delta-E= -0.000000064616 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30576709412 IErMin=12 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-06-0.125D-05 0.241D-04-0.174D-03-0.644D-04-0.415D-03 Coeff-Com: 0.805D-04 0.158D-02 0.216D-01 0.600D-01 0.202D+00 0.715D+00 Coeff: 0.846D-06-0.125D-05 0.241D-04-0.174D-03-0.644D-04-0.415D-03 Coeff: 0.805D-04 0.158D-02 0.216D-01 0.600D-01 0.202D+00 0.715D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=2.40D-05 DE=-6.46D-08 OVMax= 6.69D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.19D-01 6.71D-01 7.82D-01 8.34D-01 CP: 8.40D-01 8.07D-01 E= -1706.30576710080 Delta-E= -0.000000006675 Rises=F Damp=F DIIS: error= 9.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.30576710080 IErMin=13 ErrMin= 9.88D-07 ErrMax= 9.88D-07 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-06-0.206D-06 0.575D-05-0.476D-04 0.361D-05-0.191D-03 Coeff-Com: -0.610D-03-0.112D-02-0.319D-02-0.329D-02 0.329D-01 0.300D+00 Coeff-Com: 0.676D+00 Coeff: 0.146D-06-0.206D-06 0.575D-05-0.476D-04 0.361D-05-0.191D-03 Coeff: -0.610D-03-0.112D-02-0.319D-02-0.329D-02 0.329D-01 0.300D+00 Coeff: 0.676D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=7.78D-06 DE=-6.67D-09 OVMax= 3.99D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.72D-01 7.84D-01 8.38D-01 CP: 8.41D-01 8.96D-01 1.02D+00 E= -1706.30576710014 Delta-E= 0.000000000656 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1706.30576710080 IErMin=14 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-07 0.564D-07-0.967D-07 0.175D-05 0.840D-05-0.389D-04 Coeff-Com: -0.277D-03-0.681D-03-0.355D-02-0.736D-02-0.850D-02 0.364D-01 Coeff-Com: 0.317D+00 0.667D+00 Coeff: -0.673D-07 0.564D-07-0.967D-07 0.175D-05 0.840D-05-0.389D-04 Coeff: -0.277D-03-0.681D-03-0.355D-02-0.736D-02-0.850D-02 0.364D-01 Coeff: 0.317D+00 0.667D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=2.70D-06 DE= 6.56D-10 OVMax= 1.78D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.72D-01 7.84D-01 8.40D-01 CP: 8.50D-01 9.16D-01 1.09D+00 9.44D-01 E= -1706.30576710008 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1706.30576710080 IErMin=15 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 9.74D-12 BMatP= 4.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-07 0.863D-07-0.731D-06 0.635D-05 0.468D-05-0.182D-05 Coeff-Com: -0.949D-04-0.268D-03-0.177D-02-0.412D-02-0.869D-02-0.159D-01 Coeff-Com: 0.117D+00 0.393D+00 0.521D+00 Coeff: -0.200D-07 0.863D-07-0.731D-06 0.635D-05 0.468D-05-0.182D-05 Coeff: -0.949D-04-0.268D-03-0.177D-02-0.412D-02-0.869D-02-0.159D-01 Coeff: 0.117D+00 0.393D+00 0.521D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=9.64D-07 DE= 6.00D-11 OVMax= 6.15D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.72D-01 7.84D-01 8.40D-01 CP: 8.52D-01 9.14D-01 1.12D+00 1.03D+00 8.62D-01 E= -1706.30576709863 Delta-E= 0.000000001451 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1706.30576710080 IErMin=16 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 9.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-08 0.245D-07-0.402D-06 0.349D-05 0.897D-06 0.726D-05 Coeff-Com: 0.130D-04 0.141D-04-0.121D-03-0.532D-03-0.329D-02-0.211D-01 Coeff-Com: -0.170D-02 0.882D-01 0.301D+00 0.637D+00 Coeff: 0.365D-08 0.245D-07-0.402D-06 0.349D-05 0.897D-06 0.726D-05 Coeff: 0.130D-04 0.141D-04-0.121D-03-0.532D-03-0.329D-02-0.211D-01 Coeff: -0.170D-02 0.882D-01 0.301D+00 0.637D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=5.80D-07 DE= 1.45D-09 OVMax= 4.10D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.72D-01 7.84D-01 8.40D-01 CP: 8.53D-01 9.15D-01 1.15D+00 1.07D+00 1.06D+00 CP: 8.07D-01 E= -1706.30576709954 Delta-E= -0.000000000907 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -1706.30576710080 IErMin=17 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 6.74D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-08-0.173D-07-0.737D-07 0.968D-06-0.658D-06 0.556D-05 Coeff-Com: 0.375D-04 0.902D-04 0.466D-03 0.889D-03-0.288D-04-0.122D-01 Coeff-Com: -0.347D-01-0.409D-01 0.809D-01 0.478D+00 0.528D+00 Coeff: 0.365D-08-0.173D-07-0.737D-07 0.968D-06-0.658D-06 0.556D-05 Coeff: 0.375D-04 0.902D-04 0.466D-03 0.889D-03-0.288D-04-0.122D-01 Coeff: -0.347D-01-0.409D-01 0.809D-01 0.478D+00 0.528D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.73D-07 DE=-9.07D-10 OVMax= 1.99D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 4.76D-09 CP: 7.75D-01 3.32D-01 5.88D-01 8.61D-01 4.27D-01 CP: 7.09D-01 7.20D-01 6.72D-01 7.84D-01 8.40D-01 CP: 8.53D-01 9.16D-01 1.16D+00 1.10D+00 1.07D+00 CP: 9.81D-01 7.23D-01 E= -1706.30576709876 Delta-E= 0.000000000772 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=13 EnMin= -1706.30576710080 IErMin=18 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 6.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-09-0.732D-08 0.742D-08 0.146D-06-0.251D-06 0.115D-05 Coeff-Com: 0.791D-05 0.199D-04 0.126D-03 0.252D-03 0.125D-03-0.178D-02 Coeff-Com: -0.901D-02-0.155D-01-0.253D-02 0.849D-01 0.173D+00 0.770D+00 Coeff: 0.172D-09-0.732D-08 0.742D-08 0.146D-06-0.251D-06 0.115D-05 Coeff: 0.791D-05 0.199D-04 0.126D-03 0.252D-03 0.125D-03-0.178D-02 Coeff: -0.901D-02-0.155D-01-0.253D-02 0.849D-01 0.173D+00 0.770D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=5.54D-08 DE= 7.72D-10 OVMax= 3.95D-07 SCF Done: E(RB+HF-LYP) = -1706.30576710 A.U. after 18 cycles Convg = 0.2136D-08 -V/T = 3.1696 S**2 = 0.0000 KE= 7.864788320344D+02 PE=-1.014323011598D+04 EE= 4.433627968074D+03 Leave Link 502 at Fri Jul 18 04:42:02 2008, MaxMem= 1009254400 cpu: 3013.3 (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= 42538 LenC2= 6826 LenP2D= 27719. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jul 18 04:42:35 2008, MaxMem= 1009254400 cpu: 89.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 18 04:42:46 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Jul 18 04:45:22 2008, MaxMem= 1009254400 cpu: 580.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.02045689D+00-1.05092644D-02 1.58869547D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002524 0.000031642 -0.000032945 2 7 0.000005610 -0.000030512 0.000177236 3 6 -0.000082847 0.000005760 -0.000140247 4 6 0.000079795 0.000017565 -0.000134982 5 6 -0.000017294 0.000003852 0.000072874 6 6 0.000017231 0.000003235 0.000071916 7 6 0.000001082 -0.000001377 -0.000072468 8 1 0.000009439 -0.000005187 0.000000006 9 1 -0.000008980 -0.000006521 -0.000000681 10 1 0.000006137 -0.000000811 -0.000000707 11 1 -0.000005337 0.000000103 -0.000000566 12 1 0.000000428 0.000001341 0.000014722 13 47 0.000001248 0.000054047 0.000115343 14 47 0.000099336 -0.000014176 -0.000029543 15 47 0.000030490 -0.000014091 -0.000007736 16 47 0.000009223 -0.000033451 -0.000004672 17 47 -0.000106795 -0.000041190 -0.000013359 18 47 -0.000021566 0.000009830 0.000022728 19 47 0.000000306 0.000018950 -0.000014306 20 47 -0.000010145 -0.000006918 0.000003020 21 47 -0.000009888 0.000007911 -0.000025634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177236 RMS 0.000048517 Leave Link 716 at Fri Jul 18 04:45:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109875 RMS 0.000016381 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 56 88 89 87 91 90 93 92 Trust test=-1.21D+00 RLast= 5.19D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49702 -0.00001 0.00000 -0.00001 -0.00001 4.49702 R2 5.52887 -0.00002 0.00000 -0.00001 -0.00001 5.52886 R3 5.53002 -0.00001 0.00000 0.00000 0.00000 5.53002 R4 5.52775 0.00000 0.00000 0.00000 0.00000 5.52775 R5 5.53322 -0.00003 0.00000 -0.00001 -0.00001 5.53321 R6 2.57017 -0.00011 0.00000 -0.00005 -0.00005 2.57011 R7 2.57016 -0.00011 0.00000 -0.00005 -0.00005 2.57011 R8 2.65546 0.00004 0.00000 0.00002 0.00002 2.65548 R9 2.05179 0.00001 0.00000 0.00000 0.00000 2.05179 R10 2.65544 0.00004 0.00000 0.00002 0.00002 2.65546 R11 2.05179 0.00001 0.00000 0.00000 0.00000 2.05180 R12 2.66044 -0.00003 0.00000 -0.00001 -0.00001 2.66043 R13 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R14 2.66044 -0.00003 0.00000 -0.00001 -0.00001 2.66043 R15 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R16 2.05328 0.00001 0.00000 0.00001 0.00001 2.05329 R17 5.67895 -0.00004 0.00000 -0.00002 -0.00002 5.67893 R18 5.67632 -0.00001 0.00000 -0.00001 -0.00001 5.67631 R19 5.67667 0.00000 0.00000 0.00000 0.00000 5.67667 R20 5.68235 -0.00005 0.00000 -0.00002 -0.00002 5.68232 R21 5.25985 0.00001 0.00000 0.00000 0.00000 5.25986 R22 8.01805 -0.00002 0.00000 -0.00001 -0.00001 8.01804 R23 5.26070 -0.00001 0.00000 0.00000 0.00000 5.26070 R24 8.00862 -0.00002 0.00000 -0.00001 -0.00001 8.00861 R25 5.25202 0.00000 0.00000 0.00000 0.00000 5.25202 R26 5.49015 -0.00005 0.00000 -0.00002 -0.00002 5.49013 R27 5.40544 -0.00002 0.00000 -0.00001 -0.00001 5.40543 R28 5.30498 0.00001 0.00000 0.00001 0.00001 5.30499 R29 5.48464 0.00001 0.00000 0.00000 0.00000 5.48465 R30 5.40709 -0.00003 0.00000 -0.00001 -0.00001 5.40707 R31 5.30425 0.00002 0.00000 0.00001 0.00001 5.30426 R32 5.25160 0.00000 0.00000 0.00000 0.00000 5.25160 R33 5.40483 0.00000 0.00000 0.00000 0.00000 5.40483 R34 5.30459 0.00002 0.00000 0.00001 0.00001 5.30460 R35 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2.11757 0.00001 0.00000 0.00001 0.00001 2.11758 A19 2.07414 -0.00002 0.00000 -0.00001 -0.00001 2.07413 A20 2.09147 0.00001 0.00000 0.00000 0.00000 2.09148 A21 2.11757 0.00001 0.00000 0.00001 0.00001 2.11758 A22 2.07537 0.00001 0.00000 0.00001 0.00001 2.07537 A23 2.10391 -0.00001 0.00000 0.00000 0.00000 2.10391 A24 2.10391 -0.00001 0.00000 0.00000 0.00000 2.10390 A25 1.46456 0.00001 0.00000 0.00000 0.00000 1.46457 A26 1.99264 0.00000 0.00000 0.00000 0.00000 1.99264 A27 1.69677 0.00000 0.00000 0.00000 0.00000 1.69677 A28 1.46578 0.00000 0.00000 0.00000 0.00000 1.46578 A29 1.69681 0.00001 0.00000 0.00000 0.00000 1.69681 A30 1.99193 0.00001 0.00000 0.00000 0.00000 1.99194 A31 1.99094 0.00001 0.00000 0.00001 0.00001 1.99095 A32 1.69772 0.00001 0.00000 0.00000 0.00000 1.69773 A33 1.99180 0.00000 0.00000 0.00000 0.00000 1.99180 A34 1.69841 0.00000 0.00000 0.00000 0.00000 1.69841 A35 1.54010 0.00001 0.00000 0.00000 0.00000 1.54010 A36 3.00006 0.00001 0.00000 0.00000 0.00000 3.00006 A37 1.54212 0.00000 0.00000 0.00000 0.00000 1.54212 A38 1.54080 0.00000 0.00000 0.00000 0.00000 1.54081 A39 2.27483 0.00001 0.00000 0.00001 0.00001 2.27483 A40 1.54137 0.00000 0.00000 0.00000 0.00000 1.54137 A41 1.65211 0.00000 0.00000 0.00000 0.00000 1.65211 A42 2.08997 0.00001 0.00000 0.00000 0.00000 2.08998 A43 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A44 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A45 2.07655 0.00001 0.00000 0.00000 0.00000 2.07656 A46 2.59377 0.00000 0.00000 0.00000 0.00000 2.59377 A47 2.16215 -0.00001 0.00000 0.00000 0.00000 2.16214 A48 1.65241 -0.00001 0.00000 0.00000 0.00000 1.65240 A49 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A50 1.88203 0.00000 0.00000 0.00000 0.00000 1.88203 A51 1.57034 0.00000 0.00000 0.00000 0.00000 1.57034 A52 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 A53 2.59333 0.00000 0.00000 0.00000 0.00000 2.59333 A54 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A55 1.65277 -0.00001 0.00000 -0.00001 -0.00001 1.65277 A56 2.09113 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0.00001 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D47 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D48 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D49 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D50 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D51 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D52 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D53 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D54 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D57 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D58 0.90893 0.00000 0.00000 0.00000 0.00000 0.90893 D59 -0.68479 -0.00001 0.00000 0.00000 0.00000 -0.68480 D60 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D61 0.68497 0.00000 0.00000 0.00000 0.00000 0.68497 D62 -0.90945 -0.00001 0.00000 0.00000 0.00000 -0.90945 D63 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D64 0.91063 0.00000 0.00000 0.00000 0.00000 0.91063 D65 -0.68470 0.00000 0.00000 0.00000 0.00000 -0.68470 D66 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D67 -0.91157 0.00000 0.00000 0.00000 0.00000 -0.91157 D68 0.68501 0.00001 0.00000 0.00000 0.00000 0.68502 D69 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D70 -0.95073 0.00000 0.00000 0.00000 0.00000 -0.95073 D71 0.95194 0.00001 0.00000 0.00000 0.00000 0.95194 D72 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D73 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D74 0.31219 0.00001 0.00000 0.00000 0.00000 0.31220 D75 -0.31782 -0.00001 0.00000 0.00000 0.00000 -0.31782 D76 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D77 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D78 -0.31528 0.00000 0.00000 0.00000 0.00000 -0.31528 D79 0.31600 0.00000 0.00000 0.00000 0.00000 0.31600 D80 0.00117 0.00001 0.00000 0.00000 0.00000 0.00117 D81 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D82 -0.95037 0.00000 0.00000 0.00000 0.00000 -0.95038 D83 0.95339 -0.00001 0.00000 0.00000 0.00000 0.95338 D84 0.00259 -0.00001 0.00000 -0.00001 -0.00001 0.00258 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.624336D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3797 -DE/DX = 0.0 ! ! R2 R(1,14) 2.9258 -DE/DX = 0.0 ! ! R3 R(1,15) 2.9264 -DE/DX = 0.0 ! ! R4 R(1,16) 2.9252 -DE/DX = 0.0 ! ! R5 R(1,17) 2.9281 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3601 -DE/DX = -0.0001 ! ! R7 R(2,4) 1.3601 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.4052 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0858 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4052 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0858 -DE/DX = 0.0 ! ! R12 R(5,7) 1.4078 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0855 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4078 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 3.0052 -DE/DX = 0.0 ! ! R18 R(13,15) 3.0038 -DE/DX = 0.0 ! ! R19 R(13,16) 3.004 -DE/DX = 0.0 ! ! R20 R(13,17) 3.007 -DE/DX = 0.0 ! ! R21 R(13,18) 2.7834 -DE/DX = 0.0 ! ! R22 R(13,19) 4.243 -DE/DX = 0.0 ! ! R23 R(13,20) 2.7838 -DE/DX = 0.0 ! ! R24 R(13,21) 4.238 -DE/DX = 0.0 ! ! R25 R(14,15) 2.7792 -DE/DX = 0.0 ! ! R26 R(14,17) 2.9053 -DE/DX = 0.0 ! ! R27 R(14,20) 2.8604 -DE/DX = 0.0 ! ! R28 R(14,21) 2.8073 -DE/DX = 0.0 ! ! R29 R(15,16) 2.9023 -DE/DX = 0.0 ! ! R30 R(15,18) 2.8613 -DE/DX = 0.0 ! ! R31 R(15,21) 2.8069 -DE/DX = 0.0 ! ! R32 R(16,17) 2.779 -DE/DX = 0.0 ! ! R33 R(16,18) 2.8601 -DE/DX = 0.0 ! ! R34 R(16,19) 2.8071 -DE/DX = 0.0 ! ! R35 R(17,19) 2.8072 -DE/DX = 0.0 ! ! R36 R(17,20) 2.86 -DE/DX = 0.0 ! ! A1 A(2,1,14) 136.7253 -DE/DX = 0.0 ! ! A2 A(2,1,15) 136.7027 -DE/DX = 0.0 ! ! A3 A(2,1,16) 136.5439 -DE/DX = 0.0 ! ! A4 A(2,1,17) 136.5291 -DE/DX = 0.0 ! ! A5 A(14,1,16) 86.7307 -DE/DX = 0.0 ! ! A6 A(15,1,17) 86.768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6006 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.6022 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.7969 -DE/DX = 0.0001 ! ! A10 A(2,3,5) 122.3066 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.409 -DE/DX = 0.0 ! ! A12 A(5,3,8) 121.2844 -DE/DX = 0.0 ! ! A13 A(2,4,6) 122.3075 -DE/DX = 0.0 ! ! A14 A(2,4,9) 116.4084 -DE/DX = 0.0 ! ! A15 A(6,4,9) 121.284 -DE/DX = 0.0 ! ! A16 A(3,5,7) 118.8398 -DE/DX = 0.0 ! ! A17 A(3,5,10) 119.8324 -DE/DX = 0.0 ! ! A18 A(7,5,10) 121.3278 -DE/DX = 0.0 ! ! A19 A(4,6,7) 118.8394 -DE/DX = 0.0 ! ! A20 A(4,6,11) 119.8327 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.3279 -DE/DX = 0.0 ! ! A22 A(5,7,6) 118.9097 -DE/DX = 0.0 ! ! A23 A(5,7,12) 120.5454 -DE/DX = 0.0 ! ! A24 A(6,7,12) 120.5449 -DE/DX = 0.0 ! ! A25 A(14,13,16) 83.9133 -DE/DX = 0.0 ! ! A26 A(14,13,18) 114.1696 -DE/DX = 0.0 ! ! A27 A(14,13,19) 97.2177 -DE/DX = 0.0 ! ! A28 A(15,13,17) 83.9829 -DE/DX = 0.0 ! ! A29 A(15,13,19) 97.22 -DE/DX = 0.0 ! ! A30 A(15,13,20) 114.1294 -DE/DX = 0.0 ! ! A31 A(16,13,20) 114.0724 -DE/DX = 0.0 ! ! A32 A(16,13,21) 97.2722 -DE/DX = 0.0 ! ! A33 A(17,13,18) 114.1217 -DE/DX = 0.0 ! ! A34 A(17,13,21) 97.3118 -DE/DX = 0.0 ! ! A35 A(18,13,19) 88.2413 -DE/DX = 0.0 ! ! A36 A(18,13,20) 171.8908 -DE/DX = 0.0 ! ! A37 A(18,13,21) 88.3571 -DE/DX = 0.0 ! ! A38 A(19,13,20) 88.2816 -DE/DX = 0.0 ! ! A39 A(19,13,21) 130.3381 -DE/DX = 0.0 ! ! A40 A(20,13,21) 88.3142 -DE/DX = 0.0 ! ! A41 A(1,14,13) 94.659 -DE/DX = 0.0 ! ! A42 A(1,14,20) 119.7466 -DE/DX = 0.0 ! ! A43 A(1,14,21) 107.8388 -DE/DX = 0.0 ! ! A44 A(15,14,17) 90.0218 -DE/DX = 0.0 ! ! A45 A(15,14,20) 118.9778 -DE/DX = 0.0 ! ! A46 A(17,14,21) 148.6118 -DE/DX = 0.0 ! ! A47 A(20,14,21) 123.8819 -DE/DX = 0.0 ! ! A48 A(1,15,13) 94.6759 -DE/DX = 0.0 ! ! A49 A(1,15,18) 119.7312 -DE/DX = 0.0 ! ! A50 A(1,15,21) 107.8325 -DE/DX = 0.0 ! ! A51 A(14,15,16) 89.9738 -DE/DX = 0.0 ! ! A52 A(14,15,18) 119.0245 -DE/DX = 0.0 ! ! A53 A(16,15,21) 148.5868 -DE/DX = 0.0 ! ! A54 A(18,15,21) 123.9292 -DE/DX = 0.0 ! ! A55 A(1,16,13) 94.6969 -DE/DX = 0.0 ! ! A56 A(1,16,18) 119.813 -DE/DX = 0.0 ! ! A57 A(1,16,19) 107.8303 -DE/DX = 0.0 ! ! A58 A(15,16,17) 90.0863 -DE/DX = 0.0 ! ! A59 A(15,16,19) 148.7209 -DE/DX = 0.0 ! ! A60 A(17,16,18) 119.0821 -DE/DX = 0.0 ! ! A61 A(18,16,19) 123.941 -DE/DX = 0.0 ! ! A62 A(1,17,13) 94.5733 -DE/DX = 0.0 ! ! A63 A(1,17,19) 107.7477 -DE/DX = 0.0 ! ! A64 A(1,17,20) 119.681 -DE/DX = 0.0 ! ! A65 A(14,17,16) 89.9181 -DE/DX = 0.0 ! ! A66 A(14,17,19) 148.5655 -DE/DX = 0.0 ! ! A67 A(16,17,20) 118.9427 -DE/DX = 0.0 ! ! A68 A(19,17,20) 124.0221 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -135.5858 -DE/DX = 0.0 ! ! D2 D(14,1,2,4) 44.6138 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 136.7327 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) -43.0677 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 44.2606 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) -135.5397 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -43.0319 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 137.1678 -DE/DX = 0.0 ! ! D9 D(2,1,14,13) 179.9274 -DE/DX = 0.0 ! ! D10 D(2,1,14,20) 126.0502 -DE/DX = 0.0 ! ! D11 D(2,1,14,21) -84.8094 -DE/DX = 0.0 ! ! D12 D(16,1,14,13) 0.0332 -DE/DX = 0.0 ! ! D13 D(16,1,14,20) -53.844 -DE/DX = 0.0 ! ! D14 D(16,1,14,21) 95.2964 -DE/DX = 0.0 ! ! D15 D(2,1,15,13) -179.853 -DE/DX = 0.0 ! ! D16 D(2,1,15,18) -125.9629 -DE/DX = 0.0 ! ! D17 D(2,1,15,21) 84.8387 -DE/DX = 0.0 ! ! D18 D(17,1,15,13) -0.0153 -DE/DX = 0.0 ! ! D19 D(17,1,15,18) 53.8748 -DE/DX = 0.0 ! ! D20 D(17,1,15,21) -95.3235 -DE/DX = 0.0 ! ! D21 D(2,1,16,13) -179.9278 -DE/DX = 0.0 ! ! D22 D(2,1,16,18) 126.1831 -DE/DX = 0.0 ! ! D23 D(2,1,16,19) -84.4688 -DE/DX = 0.0 ! ! D24 D(14,1,16,13) -0.0332 -DE/DX = 0.0 ! ! D25 D(14,1,16,18) -53.9224 -DE/DX = 0.0 ! ! D26 D(14,1,16,19) 95.4257 -DE/DX = 0.0 ! ! D27 D(2,1,17,13) 179.8535 -DE/DX = 0.0 ! ! D28 D(2,1,17,19) 84.5153 -DE/DX = 0.0 ! ! D29 D(2,1,17,20) -126.324 -DE/DX = 0.0 ! ! D30 D(15,1,17,13) 0.0153 -DE/DX = 0.0 ! ! D31 D(15,1,17,19) -95.323 -DE/DX = 0.0 ! ! D32 D(15,1,17,20) 53.8377 -DE/DX = 0.0 ! ! D33 D(1,2,3,5) -179.8022 -DE/DX = 0.0 ! ! D34 D(1,2,3,8) 0.1991 -DE/DX = 0.0 ! ! D35 D(4,2,3,5) 0.0017 -DE/DX = 0.0 ! ! D36 D(4,2,3,8) -179.997 -DE/DX = 0.0 ! ! D37 D(1,2,4,6) 179.8017 -DE/DX = 0.0 ! ! D38 D(1,2,4,9) -0.2019 -DE/DX = 0.0 ! ! D39 D(3,2,4,6) -0.0022 -DE/DX = 0.0 ! ! D40 D(3,2,4,9) 179.9942 -DE/DX = 0.0 ! ! D41 D(2,3,5,7) 0.0008 -DE/DX = 0.0 ! ! D42 D(2,3,5,10) -179.9983 -DE/DX = 0.0 ! ! D43 D(8,3,5,7) 179.9995 -DE/DX = 0.0 ! ! D44 D(8,3,5,10) 0.0004 -DE/DX = 0.0 ! ! D45 D(2,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D46 D(2,4,6,11) -179.9977 -DE/DX = 0.0 ! ! D47 D(9,4,6,7) -179.9961 -DE/DX = 0.0 ! ! D48 D(9,4,6,11) 0.006 -DE/DX = 0.0 ! ! D49 D(3,5,7,6) -0.0029 -DE/DX = 0.0 ! ! D50 D(3,5,7,12) 179.9958 -DE/DX = 0.0 ! ! D51 D(10,5,7,6) 179.9963 -DE/DX = 0.0 ! ! D52 D(10,5,7,12) -0.0051 -DE/DX = 0.0 ! ! D53 D(4,6,7,5) 0.0024 -DE/DX = 0.0 ! ! D54 D(4,6,7,12) -179.9963 -DE/DX = 0.0 ! ! D55 D(11,6,7,5) -179.9998 -DE/DX = 0.0 ! ! D56 D(11,6,7,12) 0.0015 -DE/DX = 0.0 ! ! D57 D(16,13,14,1) -0.0325 -DE/DX = 0.0 ! ! D58 D(18,13,14,1) 52.078 -DE/DX = 0.0 ! ! D59 D(19,13,14,1) -39.2357 -DE/DX = 0.0 ! ! D60 D(17,13,15,1) 0.0149 -DE/DX = 0.0 ! ! D61 D(19,13,15,1) 39.2461 -DE/DX = 0.0 ! ! D62 D(20,13,15,1) -52.1077 -DE/DX = 0.0 ! ! D63 D(14,13,16,1) 0.0325 -DE/DX = 0.0 ! ! D64 D(20,13,16,1) 52.1753 -DE/DX = 0.0 ! ! D65 D(21,13,16,1) -39.2302 -DE/DX = 0.0 ! ! D66 D(15,13,17,1) -0.0149 -DE/DX = 0.0 ! ! D67 D(18,13,17,1) -52.2291 -DE/DX = 0.0 ! ! D68 D(21,13,17,1) 39.2484 -DE/DX = 0.0 ! ! D69 D(17,14,15,16) 0.0245 -DE/DX = 0.0 ! ! D70 D(17,14,15,18) -54.473 -DE/DX = 0.0 ! ! D71 D(20,14,15,16) 54.5419 -DE/DX = 0.0 ! ! D72 D(20,14,15,18) 0.0444 -DE/DX = 0.0 ! ! D73 D(15,14,17,16) -0.0256 -DE/DX = 0.0 ! ! D74 D(15,14,17,19) 17.8873 -DE/DX = 0.0 ! ! D75 D(21,14,17,16) -18.2095 -DE/DX = 0.0 ! ! D76 D(21,14,17,19) -0.2966 -DE/DX = 0.0 ! ! D77 D(14,15,16,17) -0.0256 -DE/DX = 0.0 ! ! D78 D(14,15,16,19) -18.0641 -DE/DX = 0.0 ! ! D79 D(21,15,16,17) 18.1054 -DE/DX = 0.0 ! ! D80 D(21,15,16,19) 0.0669 -DE/DX = 0.0 ! ! D81 D(15,16,17,14) 0.0245 -DE/DX = 0.0 ! ! D82 D(15,16,17,20) -54.4524 -DE/DX = 0.0 ! ! D83 D(18,16,17,14) 54.625 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) 0.1481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 19 1.560 Angstoms. Leave Link 103 at Fri Jul 18 04:45:44 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.003550 0.016576 -0.257909 2 7 0 -0.001235 -0.000276 2.121752 3 6 0 1.169957 0.013457 2.813074 4 6 0 -1.170985 -0.027893 2.815091 5 6 0 1.213223 0.000076 4.217551 6 6 0 -1.211352 -0.042762 4.219630 7 6 0 0.001677 -0.028567 4.934044 8 1 0 2.079904 0.035519 2.221139 9 1 0 -2.082159 -0.037951 2.224716 10 1 0 2.170905 0.011880 4.728437 11 1 0 -2.167976 -0.064836 4.732156 12 1 0 0.002798 -0.039559 6.020540 13 47 0 0.000505 0.044814 -4.618942 14 47 0 -1.460369 1.412238 -2.376832 15 47 0 -1.444865 -1.366899 -2.396181 16 47 0 1.457429 -1.349405 -2.392436 17 47 0 1.444842 1.429535 -2.374326 18 47 0 0.018384 -2.732814 -4.440749 19 47 0 3.848639 0.053757 -2.831610 20 47 0 -0.013960 2.820270 -4.403514 21 47 0 -3.848127 0.012103 -2.844842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379722 0.000000 3 C 3.287562 1.360075 0.000000 4 C 3.287584 1.360072 2.341308 0.000000 5 C 4.637947 2.422247 1.405207 2.766247 0.000000 6 C 4.637959 2.422247 2.766260 1.405198 2.424954 7 C 5.192152 2.812436 2.421810 2.421797 1.407845 8 H 3.238335 2.083818 1.085761 3.305311 2.176707 9 H 3.238366 2.083811 3.305309 1.085763 3.851283 10 H 5.439846 3.393103 2.161138 3.851066 1.085495 11 H 5.439864 3.393103 3.851079 2.161133 3.420752 12 H 6.278703 3.898988 3.413636 3.413621 2.171973 13 Ag 4.361127 6.740845 7.523527 7.526122 8.919434 14 Ag 2.925753 4.935739 5.984173 5.395718 7.254528 15 Ag 2.926362 4.935934 5.989909 5.387513 7.257789 16 Ag 2.925161 4.932114 5.388633 5.981077 6.750753 17 Ag 2.928056 4.934594 5.384232 5.991384 6.749062 18 Ag 5.005574 7.108696 7.841305 7.834437 9.157646 19 Ag 4.632998 6.273774 6.248153 7.555694 7.525886 20 Ag 5.004683 7.108779 7.833198 7.845954 9.153263 21 Ag 4.633898 6.282180 7.562617 6.261271 8.688774 6 7 8 9 10 6 C 0.000000 7 C 1.407845 0.000000 8 H 3.851293 3.418039 0.000000 9 H 2.176697 3.418028 4.162713 0.000000 10 H 3.420750 2.179326 2.509061 4.935550 0.000000 11 H 1.085496 2.179327 4.935561 2.509052 4.339561 12 H 2.171968 1.086552 4.330757 4.330742 2.524453 13 Ag 8.921694 9.553269 7.149175 7.154020 9.596105 14 Ag 6.759611 7.593576 5.964078 4.864556 8.101358 15 Ag 6.751061 7.590508 5.975819 4.850251 8.107713 16 Ag 7.249078 7.585588 4.857012 5.963781 7.284846 17 Ag 7.259702 7.590854 4.844056 5.978665 7.279159 18 Ag 9.151546 9.757048 7.502951 7.490193 9.810233 19 Ag 8.679447 8.666676 5.353412 7.794177 7.744085 20 Ag 9.164568 9.762485 7.484994 7.508682 9.800674 21 Ag 7.540713 8.679499 7.797837 5.368572 9.673846 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.599863 10.639817 0.000000 14 Ag 7.295215 8.646642 3.005173 0.000000 15 Ag 7.282269 8.642844 3.003780 2.779247 0.000000 16 Ag 8.096511 8.637697 3.003964 4.017519 2.902349 17 Ag 8.110961 8.643581 3.006969 2.905263 4.021309 18 Ag 9.800024 10.802427 2.783395 4.860855 2.861307 19 Ag 9.665623 9.651930 4.242967 5.498896 5.498094 20 Ag 9.819577 10.809246 2.783842 2.860436 4.858935 21 Ag 7.761425 9.665779 4.237980 2.807276 2.806886 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779028 0.000000 18 Ag 2.860114 4.861073 0.000000 19 Ag 2.807067 2.807154 5.002515 0.000000 20 Ag 4.857531 2.860043 5.553303 5.004412 0.000000 21 Ag 5.496116 5.499638 5.003138 7.696890 5.001610 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -2.107886 -0.011109 -0.002748 2 7 0 -4.487599 -0.017428 -0.004151 3 6 0 -5.183044 1.151344 -0.015734 4 6 0 -5.176876 -1.189807 0.010693 5 6 0 -6.587730 1.189491 -0.012861 6 6 0 -6.581332 -1.235300 0.014521 7 6 0 -7.300017 -0.024773 0.002565 8 1 0 -4.594266 2.063528 -0.027457 9 1 0 -4.583290 -2.098906 0.019481 10 1 0 -7.101986 2.145392 -0.022490 11 1 0 -7.090534 -2.193876 0.026568 12 1 0 -8.386562 -0.027615 0.005222 13 47 0 2.253192 0.008752 0.002523 14 47 0 0.026934 -1.451372 -1.391348 15 47 0 0.024954 -1.453571 1.387897 16 47 0 0.010803 1.448743 1.388855 17 47 0 0.014010 1.453862 -1.390167 18 47 0 2.053679 0.008229 2.778758 19 47 0 0.452017 3.850435 0.004359 20 47 0 2.059069 0.011263 -2.774541 21 47 0 0.492882 -3.846343 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762427 0.0696479 0.0565524 Leave Link 202 at Fri Jul 18 04:45:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38938 -10.27079 -10.27077 -10.25410 -10.24484 Alpha occ. eigenvalues -- -10.24482 -3.60380 -3.60373 -3.60349 -3.60298 Alpha occ. eigenvalues -- -3.60292 -3.60281 -3.60274 -3.59220 -3.56990 Alpha occ. eigenvalues -- -3.56989 -2.24603 -2.24458 -2.24355 -2.24343 Alpha occ. eigenvalues -- -2.24296 -2.24245 -2.24167 -2.24153 -2.24153 Alpha occ. eigenvalues -- -2.24150 -2.24120 -2.24089 -2.24040 -2.24038 Alpha occ. eigenvalues -- -2.24037 -2.24025 -2.24004 -2.24000 -2.23996 Alpha occ. eigenvalues -- -2.23973 -2.23944 -2.23088 -2.23064 -2.22954 Alpha occ. eigenvalues -- -2.21009 -2.21007 -2.20807 -2.20806 -2.20583 Alpha occ. eigenvalues -- -2.20582 -0.99150 -0.84485 -0.80589 -0.67304 Alpha occ. eigenvalues -- -0.66835 -0.56939 -0.52228 -0.50959 -0.47362 Alpha occ. eigenvalues -- -0.45057 -0.43825 -0.40638 -0.37527 -0.37312 Alpha occ. eigenvalues -- -0.37284 -0.36530 -0.36019 -0.35984 -0.35833 Alpha occ. eigenvalues -- -0.35831 -0.35679 -0.35615 -0.35456 -0.35103 Alpha occ. eigenvalues -- -0.34947 -0.34661 -0.34319 -0.34174 -0.34116 Alpha occ. eigenvalues -- -0.33364 -0.33272 -0.33132 -0.32943 -0.32836 Alpha occ. eigenvalues -- -0.32722 -0.32590 -0.32380 -0.32363 -0.32169 Alpha occ. eigenvalues -- -0.32145 -0.31785 -0.31709 -0.31589 -0.31330 Alpha occ. eigenvalues -- -0.31167 -0.31161 -0.30995 -0.30609 -0.30531 Alpha occ. eigenvalues -- -0.30460 -0.30168 -0.30122 -0.30117 -0.29941 Alpha occ. eigenvalues -- -0.29803 -0.29341 -0.29182 -0.29154 -0.29145 Alpha occ. eigenvalues -- -0.29026 -0.28940 -0.28888 -0.28648 -0.28434 Alpha occ. eigenvalues -- -0.27876 -0.27814 -0.21184 -0.20482 -0.18265 Alpha occ. eigenvalues -- -0.14794 Alpha virt. eigenvalues -- -0.08729 -0.08393 -0.07204 -0.07202 -0.05757 Alpha virt. eigenvalues -- -0.05558 -0.04995 -0.04098 -0.01807 -0.00745 Alpha virt. eigenvalues -- -0.00454 -0.00043 0.00464 0.01267 0.01571 Alpha virt. eigenvalues -- 0.02064 0.02505 0.03196 0.03466 0.03768 Alpha virt. eigenvalues -- 0.03959 0.04282 0.04474 0.05169 0.05679 Alpha virt. eigenvalues -- 0.05744 0.05972 0.06057 0.07378 0.07562 Alpha virt. eigenvalues -- 0.07677 0.07801 0.08074 0.08342 0.08832 Alpha virt. eigenvalues -- 0.08966 0.08987 0.09192 0.09402 0.10219 Alpha virt. eigenvalues -- 0.10428 0.11052 0.11187 0.11357 0.11732 Alpha virt. eigenvalues -- 0.12111 0.12363 0.13005 0.13106 0.13896 Alpha virt. eigenvalues -- 0.14235 0.15036 0.16773 0.16808 0.17660 Alpha virt. eigenvalues -- 0.18231 0.18277 0.18646 0.20412 0.20922 Alpha virt. eigenvalues -- 0.22168 0.22686 0.23254 0.23335 0.24595 Alpha virt. eigenvalues -- 0.24944 0.25531 0.25828 0.25857 0.28049 Alpha virt. eigenvalues -- 0.28552 0.28974 0.29009 0.30742 0.31433 Alpha virt. eigenvalues -- 0.32848 0.33485 0.33832 0.35248 0.35446 Alpha virt. eigenvalues -- 0.36364 0.37356 0.38487 0.39578 0.40281 Alpha virt. eigenvalues -- 0.41886 0.42694 0.43796 0.46509 0.47637 Alpha virt. eigenvalues -- 0.54001 0.55006 0.55681 0.55786 0.55929 Alpha virt. eigenvalues -- 0.56355 0.56693 0.58300 0.59566 0.60123 Alpha virt. eigenvalues -- 0.60980 0.61367 0.61890 0.62622 0.63759 Alpha virt. eigenvalues -- 0.65512 0.66180 0.66993 0.67533 0.67630 Alpha virt. eigenvalues -- 0.67912 0.68554 0.69223 0.70775 0.72649 Alpha virt. eigenvalues -- 0.72949 0.73324 0.73617 0.74903 0.75070 Alpha virt. eigenvalues -- 0.77735 0.78733 0.79288 0.79970 0.82250 Alpha virt. eigenvalues -- 0.83129 0.83687 0.84323 0.84871 0.87603 Alpha virt. eigenvalues -- 0.88001 0.88770 0.91811 0.94827 0.95469 Alpha virt. eigenvalues -- 0.96159 0.97470 0.99293 0.99752 1.02832 Alpha virt. eigenvalues -- 1.02866 1.05494 1.05715 1.06488 1.06633 Alpha virt. eigenvalues -- 1.08008 1.08522 1.11258 1.12825 1.13020 Alpha virt. eigenvalues -- 1.13269 1.15206 1.16893 1.19492 1.23817 Alpha virt. eigenvalues -- 1.31095 1.38008 1.45934 1.67826 1.69884 Alpha virt. eigenvalues -- 1.72598 1.75215 1.79921 2.53576 2.60421 Alpha virt. eigenvalues -- 3.61274 3.72275 6.19837 Molecular Orbital Coefficients 112 113 114 115 116 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.27814 -0.21184 -0.20482 -0.18265 -0.14794 1 1 Ag 1S 0.00027 0.00000 0.00000 -0.00313 -0.00408 2 2S -0.13080 -0.00011 -0.00008 -0.24460 -0.21718 3 3S -0.05406 0.00005 -0.00018 -0.07114 -0.08604 4 4PX -0.04821 0.00005 0.00012 0.04442 0.03443 5 4PY -0.00018 0.00008 -0.03558 0.00014 0.00011 6 4PZ -0.00006 -0.02389 -0.00005 0.00008 0.00007 7 5PX 0.05567 -0.00012 -0.00026 -0.07378 -0.05967 8 5PY 0.00031 -0.00016 0.07092 -0.00016 -0.00017 9 5PZ 0.00005 0.04771 0.00012 -0.00014 -0.00012 10 6PX 0.00421 0.00002 0.00000 0.03131 0.00187 11 6PY -0.00031 -0.00013 -0.00471 0.00037 0.00028 12 6PZ 0.00001 0.00396 -0.00009 -0.00005 -0.00008 13 7D 0 -0.30117 -0.00018 -0.00008 0.01969 0.05301 14 7D+1 0.00115 -0.11317 -0.00031 -0.00005 -0.00003 15 7D-1 0.00048 -0.00053 -0.00012 0.00001 -0.00011 16 7D+2 0.53014 -0.00004 0.00147 -0.10239 -0.00052 17 7D-2 0.00220 0.00028 -0.13236 -0.00075 0.00016 18 8D 0 -0.08744 -0.00006 -0.00002 0.00696 0.01618 19 8D+1 0.00031 -0.03532 -0.00010 -0.00003 -0.00002 20 8D-1 0.00009 -0.00016 -0.00004 0.00002 -0.00002 21 8D+2 0.15129 -0.00001 0.00044 -0.03019 -0.00086 22 8D-2 0.00065 0.00007 -0.03947 -0.00021 0.00004 23 2 N 1S 0.04677 -0.00002 0.00004 -0.01961 -0.01370 24 2S -0.10482 0.00004 -0.00008 0.04562 0.03149 25 3S -0.15791 0.00006 -0.00013 0.07980 0.06541 26 4PX -0.33945 0.00010 -0.00021 0.10428 0.06476 27 4PY -0.00090 -0.00006 -0.00320 0.00027 0.00018 28 4PZ 0.00075 -0.00841 -0.00010 -0.00016 -0.00015 29 5PX -0.17430 0.00006 -0.00015 0.06836 0.04042 30 5PY -0.00042 -0.00008 0.00601 0.00017 0.00008 31 5PZ 0.00032 -0.00308 -0.00013 -0.00011 -0.00011 32 3 C 1S -0.01529 -0.00002 0.00274 0.00166 0.00133 33 2S 0.03770 0.00005 -0.00638 -0.00520 -0.00262 34 3S 0.04329 0.00021 -0.02509 0.01824 -0.00019 35 4PX 0.10431 0.00004 -0.00937 -0.00850 -0.00463 36 4PY -0.04474 -0.00010 -0.00353 0.02831 0.01793 37 4PZ 0.00018 -0.01326 -0.00019 -0.00013 -0.00004 38 5PX -0.01325 -0.00002 0.00016 -0.00856 -0.00339 39 5PY 0.01444 0.00004 -0.00759 0.00287 0.00601 40 5PZ -0.00011 -0.00616 0.00001 -0.00002 0.00005 41 4 C 1S -0.01530 0.00003 -0.00275 0.00166 0.00132 42 2S 0.03773 -0.00008 0.00641 -0.00521 -0.00261 43 3S 0.04337 -0.00020 0.02496 0.01810 -0.00005 44 4PX 0.10411 -0.00015 0.00942 -0.00837 -0.00451 45 4PY 0.04531 -0.00016 -0.00336 -0.02830 -0.01803 46 4PZ -0.00082 -0.01325 -0.00021 0.00050 0.00036 47 5PX -0.01314 -0.00003 -0.00013 -0.00846 -0.00340 48 5PY -0.01449 0.00003 -0.00757 -0.00294 -0.00617 49 5PZ 0.00021 -0.00616 -0.00002 0.00010 0.00007 50 5 C 1S 0.01322 0.00001 -0.00118 -0.00344 -0.00224 51 2S -0.03176 -0.00001 0.00249 0.01047 0.00648 52 3S -0.07225 -0.00009 0.00924 0.00517 0.00953 53 4PX -0.11636 -0.00002 0.00583 0.02151 0.01291 54 4PY 0.00229 0.00002 -0.00009 -0.00063 0.00004 55 4PZ 0.00029 0.00175 -0.00005 -0.00004 -0.00006 56 5PX -0.04152 -0.00004 0.00682 0.00781 0.00972 57 5PY -0.01515 -0.00002 0.00106 0.01263 0.00461 58 5PZ 0.00025 -0.00019 -0.00008 -0.00010 -0.00008 59 6 C 1S 0.01323 -0.00002 0.00120 -0.00344 -0.00224 60 2S -0.03178 0.00004 -0.00254 0.01047 0.00648 61 3S -0.07226 0.00009 -0.00926 0.00518 0.00949 62 4PX -0.11637 0.00009 -0.00592 0.02152 0.01290 63 4PY -0.00290 0.00002 -0.00012 0.00074 0.00003 64 4PZ 0.00037 0.00175 0.00010 -0.00006 0.00005 65 5PX -0.04161 0.00005 -0.00683 0.00801 0.00966 66 5PY 0.01495 -0.00003 0.00109 -0.01258 -0.00452 67 5PZ -0.00007 -0.00018 0.00003 0.00017 0.00014 68 7 C 1S -0.00105 0.00000 0.00000 -0.00195 -0.00140 69 2S 0.00225 0.00000 -0.00001 0.00424 0.00349 70 3S -0.02109 0.00002 -0.00006 0.03054 0.01767 71 4PX 0.03003 0.00003 0.00001 0.00306 0.00243 72 4PY 0.00008 0.00018 -0.00339 0.00002 -0.00001 73 4PZ 0.00004 0.01356 0.00028 -0.00017 -0.00016 74 5PX 0.01997 0.00001 -0.00002 -0.00196 -0.00602 75 5PY 0.00006 0.00010 0.00100 -0.00007 0.00001 76 5PZ 0.00002 0.00808 0.00014 -0.00012 -0.00012 77 8 H 1S 0.05046 0.00002 -0.00358 -0.00765 -0.00464 78 2S 0.06042 -0.00010 0.00722 -0.02595 -0.01373 79 9 H 1S 0.05046 -0.00005 0.00361 -0.00767 -0.00462 80 2S 0.06043 0.00003 -0.00705 -0.02590 -0.01384 81 10 H 1S 0.02713 -0.00001 -0.00016 -0.00701 -0.00445 82 2S 0.04404 0.00000 0.00022 -0.01933 -0.01098 83 11 H 1S 0.02713 -0.00001 0.00019 -0.00701 -0.00445 84 2S 0.04405 -0.00003 -0.00013 -0.01928 -0.01100 85 12 H 1S -0.02860 0.00000 0.00000 0.00192 0.00092 86 2S -0.02536 0.00000 0.00000 -0.00346 -0.00512 87 13 Ag 1S -0.00067 0.00000 0.00000 0.00626 0.00276 88 2S 0.07791 0.00030 -0.00025 0.28766 0.02531 89 3S -0.00837 -0.00001 -0.00001 0.04098 -0.02598 90 4PX 0.00623 0.00010 0.00015 -0.01971 -0.01493 91 4PY 0.00004 0.00010 -0.03618 -0.00016 0.00002 92 4PZ -0.00002 -0.07807 -0.00015 0.00001 -0.00002 93 5PX 0.00157 -0.00012 -0.00032 0.05243 0.02770 94 5PY -0.00002 -0.00016 0.06459 0.00037 -0.00002 95 5PZ 0.00006 0.11376 0.00025 0.00002 0.00002 96 6PX 0.01663 0.00014 -0.00013 0.03474 0.01376 97 6PY 0.00007 0.00001 0.02337 0.00022 -0.00003 98 6PZ -0.00002 -0.10490 -0.00032 0.00026 0.00004 99 7D 0 -0.05219 0.00018 -0.00001 -0.13312 0.02779 100 7D+1 0.00033 0.10222 0.00023 0.00018 -0.00004 101 7D-1 0.00005 0.00028 0.00012 0.00012 -0.00009 102 7D+2 0.01954 -0.00016 -0.00109 0.02544 0.06270 103 7D-2 -0.00016 -0.00024 0.11964 0.00034 0.00048 104 8D 0 -0.01434 0.00007 -0.00002 -0.03761 0.00706 105 8D+1 0.00008 0.03472 0.00008 0.00003 -0.00001 106 8D-1 0.00002 0.00010 0.00003 0.00003 -0.00003 107 8D+2 0.00346 -0.00005 -0.00034 0.01313 0.01802 108 8D-2 -0.00005 -0.00007 0.03664 0.00017 0.00012 109 14 Ag 1S -0.00111 -0.00105 -0.00257 -0.00115 0.00059 110 2S 0.04147 -0.18028 -0.21240 -0.09200 -0.01868 111 3S -0.01952 0.03009 0.01629 -0.02282 0.03277 112 4PX -0.00790 0.01795 0.00397 -0.04783 -0.02351 113 4PY -0.00888 0.02519 -0.03443 -0.00884 0.06485 114 4PZ -0.00423 -0.03047 0.02413 0.03008 -0.01063 115 5PX 0.00967 -0.01748 -0.00452 0.08209 0.04477 116 5PY 0.01683 -0.03472 0.06097 0.01554 -0.12069 117 5PZ 0.00596 0.05895 -0.02657 -0.04096 0.02694 118 6PX -0.01504 0.00272 0.02626 -0.00648 0.00832 119 6PY -0.01058 0.01621 0.01087 0.00411 -0.00384 120 6PZ 0.00565 0.03994 0.02421 0.01939 0.00632 121 7D 0 -0.03178 -0.07675 0.04941 0.01905 0.00127 122 7D+1 0.01663 -0.05746 0.01069 -0.03598 -0.03842 123 7D-1 -0.08027 -0.05999 -0.06297 0.02095 0.06051 124 7D+2 0.07271 -0.00630 0.00455 -0.04240 0.02457 125 7D-2 -0.02504 0.05582 -0.01448 -0.09715 -0.01267 126 8D 0 -0.00761 -0.02775 0.01520 0.00621 -0.00001 127 8D+1 0.00340 -0.01646 0.00249 -0.01217 -0.01171 128 8D-1 -0.01904 -0.01844 -0.01984 0.00710 0.02111 129 8D+2 0.01860 -0.00176 0.00332 -0.01238 0.00628 130 8D-2 -0.00890 0.01736 -0.00531 -0.03092 -0.00557 131 15 Ag 1S -0.00113 0.00106 -0.00257 -0.00115 0.00060 132 2S 0.04165 0.18073 -0.21195 -0.09223 -0.01871 133 3S -0.01933 -0.03013 0.01602 -0.02324 0.03252 134 4PX -0.00792 -0.01792 0.00393 -0.04777 -0.02356 135 4PY -0.00887 -0.02509 -0.03448 -0.00879 0.06490 136 4PZ 0.00416 -0.03051 -0.02426 -0.03012 0.01070 137 5PX 0.00976 0.01742 -0.00448 0.08199 0.04484 138 5PY 0.01673 0.03454 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0.00099 0.28558 265 3S -0.05376 -0.00016 0.00042 -0.00120 0.32790 266 4PX -0.00598 0.00004 0.00001 -0.00009 -0.01583 267 4PY -0.01654 0.00014 0.00012 0.00015 0.06570 268 4PZ -0.00008 -0.01545 -0.05727 0.01287 0.00010 269 5PX 0.01753 -0.00010 0.00001 0.00032 0.04377 270 5PY 0.02724 -0.00031 -0.00040 -0.00062 -0.19022 271 5PZ 0.00020 0.03988 0.13996 -0.03262 -0.00021 272 6PX -0.00457 -0.00006 -0.00005 -0.00044 0.01191 273 6PY 0.02161 -0.00024 -0.00025 -0.00048 -0.12451 274 6PZ -0.00019 -0.01653 0.13713 0.01398 -0.00047 275 7D 0 0.03295 -0.00022 -0.00007 0.00000 -0.00529 276 7D+1 0.00010 0.02457 0.01569 -0.00940 -0.00004 277 7D-1 -0.00017 -0.02424 -0.08461 0.01814 0.00009 278 7D+2 0.02392 -0.00022 -0.00011 -0.00008 -0.03140 279 7D-2 -0.00755 0.00003 0.00000 -0.00015 -0.02057 280 8D 0 0.00934 -0.00007 -0.00002 -0.00001 -0.00297 281 8D+1 0.00002 0.00580 0.00577 -0.00275 -0.00002 282 8D-1 -0.00005 -0.00692 -0.02340 0.00420 0.00004 283 8D+2 0.00972 -0.00008 -0.00003 -0.00003 -0.01137 284 8D-2 0.00016 0.00000 0.00000 -0.00004 -0.00632 DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 1.97400 2 2S -0.02709 0.37750 3 3S 0.00297 0.14450 0.18348 4 4PX -0.00038 -0.03823 -0.06801 2.01947 5 4PY 0.00000 -0.00016 -0.00027 0.00006 1.99987 6 4PZ 0.00000 -0.00008 -0.00011 0.00003 0.00000 7 5PX -0.01582 0.07901 0.08047 -0.05210 -0.00018 8 5PY -0.00008 0.00024 0.00028 -0.00018 -0.00138 9 5PZ -0.00004 0.00014 0.00014 -0.00007 0.00000 10 6PX -0.00125 -0.01179 0.01723 -0.01109 -0.00005 11 6PY -0.00005 -0.00009 0.00004 0.00002 -0.00135 12 6PZ 0.00003 0.00008 0.00007 -0.00003 0.00004 13 7D 0 -0.00207 0.03521 0.12908 0.01530 0.00004 14 7D+1 -0.00002 -0.00023 -0.00061 -0.00005 -0.00003 15 7D-1 -0.00004 -0.00012 -0.00079 -0.00003 0.00000 16 7D+2 -0.00191 -0.08015 -0.10285 -0.02650 -0.00010 17 7D-2 -0.00001 -0.00048 -0.00049 -0.00014 0.00178 18 8D 0 0.00247 0.01025 0.03501 0.00440 0.00001 19 8D+1 -0.00002 -0.00005 -0.00016 -0.00002 -0.00002 20 8D-1 -0.00003 -0.00003 -0.00022 -0.00001 0.00000 21 8D+2 -0.00548 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0.03808 -0.01196 0.01020 -0.00342 62 4PX 0.00174 0.02993 0.01724 0.01337 -0.00233 63 4PY 0.00028 0.00361 0.00471 0.00031 -0.00049 64 4PZ -0.00001 -0.00021 0.00005 -0.00005 0.00005 65 5PX 0.00108 0.01405 -0.00494 0.00811 -0.00229 66 5PY 0.00316 -0.00108 0.00458 -0.00598 0.00030 67 5PZ -0.00004 -0.00011 -0.00002 0.00006 0.00003 68 7 C 1S 0.00053 0.00123 0.00031 -0.00089 0.00000 69 2S -0.00071 -0.00249 -0.00658 0.00306 0.00001 70 3S -0.00454 -0.00846 -0.01601 0.01259 0.00004 71 4PX -0.00007 -0.00061 -0.01789 0.00315 0.00001 72 4PY 0.00000 0.00000 -0.00007 0.00001 -0.00085 73 4PZ 0.00001 0.00002 0.00014 -0.00009 0.00007 74 5PX 0.00032 -0.00426 0.00078 -0.00779 -0.00003 75 5PY 0.00001 0.00000 0.00001 -0.00002 0.00148 76 5PZ 0.00000 0.00008 0.00006 -0.00003 0.00000 77 8 H 1S 0.00131 -0.01280 -0.01269 -0.00709 -0.00135 78 2S 0.00029 -0.00616 -0.00256 -0.01032 -0.00335 79 9 H 1S 0.00131 -0.01279 -0.01265 -0.00709 0.00131 80 2S 0.00030 -0.00616 -0.00249 -0.01034 0.00327 81 10 H 1S -0.00047 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