Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag10RdFreq2.gjf Output=Ag10RdFreq2.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-31541.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 31542. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 29-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Ag10RdFreq.chk ---------------------------------------------------------------------- #P b3lyp/lanl2dz Freq=Raman CPHF=RdFreq Pop=Regular nosymm Density=Cur rent geom=(AllCheck,printinputorien) Guess=TCheck ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=11001,83=1,84=1/1,3,6; 2/9=2000,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=101,69=2/1; 5/5=2,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=110,14=2,31=1,60=-2,72=3/2; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1,60=-2/2; 6/22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=11000,84=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,31=1,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 1/38=11000,84=1/6(-6); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; Leave Link 1 at Tue Jul 29 16:37:53 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l101.exe) ---------- Ag10RdFreq ---------- Redundant internal coordinates taken from checkpoint file: Ag10RdFreq.chk Charge = 0 Multiplicity = 1 Ag,0,0.000001289,0.0001282838,-0.1853218291 Ag,0,-0.0001351135,-0.0000745176,6.6269578842 Ag,0,2.0034126677,-0.0000368324,4.4378045636 Ag,0,-2.0035036524,-0.0000290325,4.4376417813 Ag,0,-0.0000772653,-2.0058603874,4.437313992 Ag,0,-1.4174999843,-1.417313278,2.0030240384 Ag,0,1.4171617705,-1.4171010116,2.0030746568 Ag,0,1.4173351183,1.4174243741,2.0033041437 Ag,0,-1.4172830867,1.4172848717,2.0031254174 Ag,0,-0.0000876264,2.0058437183,4.4375474144 Recover connectivity data from disk. 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= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 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=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Using perturbation frequencies: 0.000000 0.058042 0.072323 0.088645 0.123144 Using perturbation frequencies: 0.140195 0.154452 Leave Link 101 at Tue Jul 29 16:38:04 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9677 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9675 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9678 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9675 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.9676 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.9676 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.9695 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.9694 calculate D2E/DX2 analytically ! ! R9 R(3,5) 2.835 calculate D2E/DX2 analytically ! ! R10 R(3,7) 2.8774 calculate D2E/DX2 analytically ! ! R11 R(3,8) 2.8774 calculate D2E/DX2 analytically ! ! R12 R(3,10) 2.8351 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.835 calculate D2E/DX2 analytically ! ! R14 R(4,6) 2.8774 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.8774 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.835 calculate D2E/DX2 analytically ! ! R17 R(5,6) 2.8777 calculate D2E/DX2 analytically ! ! R18 R(5,7) 2.8776 calculate D2E/DX2 analytically ! ! R19 R(6,7) 2.8347 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.8346 calculate D2E/DX2 analytically ! ! R21 R(7,8) 2.8345 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.8346 calculate D2E/DX2 analytically ! ! R23 R(8,10) 2.8776 calculate D2E/DX2 analytically ! ! R24 R(9,10) 2.8777 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 84.9749 calculate D2E/DX2 analytically ! ! A2 A(7,1,9) 84.9691 calculate D2E/DX2 analytically ! ! A3 A(3,2,4) 84.9258 calculate D2E/DX2 analytically ! ! A4 A(5,2,10) 84.9863 calculate D2E/DX2 analytically ! ! A5 A(2,3,7) 119.1193 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 119.1193 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 101.7972 calculate D2E/DX2 analytically ! ! A8 A(5,3,10) 90.0674 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 101.7933 calculate D2E/DX2 analytically ! ! A10 A(2,4,6) 119.1254 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 119.1216 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 101.7965 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 90.0695 calculate D2E/DX2 analytically ! ! A14 A(6,4,10) 101.8035 calculate D2E/DX2 analytically ! ! A15 A(2,5,6) 119.0523 calculate D2E/DX2 analytically ! ! A16 A(2,5,7) 119.0504 calculate D2E/DX2 analytically ! ! A17 A(3,5,4) 89.9323 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 101.7434 calculate D2E/DX2 analytically ! ! A19 A(4,5,7) 101.7347 calculate D2E/DX2 analytically ! ! A20 A(1,6,4) 119.0736 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 119.0899 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 101.7479 calculate D2E/DX2 analytically ! ! A23 A(5,6,9) 101.7974 calculate D2E/DX2 analytically ! ! A24 A(7,6,9) 89.9913 calculate D2E/DX2 analytically ! ! A25 A(1,7,3) 119.0843 calculate D2E/DX2 analytically ! ! A26 A(1,7,5) 119.1005 calculate D2E/DX2 analytically ! ! A27 A(3,7,6) 101.7588 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 101.8038 calculate D2E/DX2 analytically ! ! A29 A(6,7,8) 90.0078 calculate D2E/DX2 analytically ! ! A30 A(1,8,3) 119.0759 calculate D2E/DX2 analytically ! ! A31 A(1,8,10) 119.0943 calculate D2E/DX2 analytically ! ! A32 A(3,8,9) 101.7541 calculate D2E/DX2 analytically ! ! A33 A(7,8,9) 89.9937 calculate D2E/DX2 analytically ! ! A34 A(7,8,10) 101.8013 calculate D2E/DX2 analytically ! ! A35 A(1,9,4) 119.08 calculate D2E/DX2 analytically ! ! A36 A(1,9,10) 119.0995 calculate D2E/DX2 analytically ! ! A37 A(4,9,8) 101.7537 calculate D2E/DX2 analytically ! ! A38 A(6,9,8) 90.0072 calculate D2E/DX2 analytically ! ! A39 A(6,9,10) 101.8055 calculate D2E/DX2 analytically ! ! A40 A(2,10,8) 119.0513 calculate D2E/DX2 analytically ! ! A41 A(2,10,9) 119.0503 calculate D2E/DX2 analytically ! ! A42 A(3,10,4) 89.9309 calculate D2E/DX2 analytically ! ! A43 A(3,10,9) 101.7356 calculate D2E/DX2 analytically ! ! A44 A(4,10,8) 101.7377 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,4) 34.2824 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) -34.3366 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,3) -34.2888 calculate D2E/DX2 analytically ! ! D4 D(9,1,7,5) 34.3401 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,3) 34.2886 calculate D2E/DX2 analytically ! ! D6 D(6,1,8,10) -34.3362 calculate D2E/DX2 analytically ! ! D7 D(7,1,9,4) -34.288 calculate D2E/DX2 analytically ! ! D8 D(7,1,9,10) 34.338 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,7) -34.315 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,8) 34.3238 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,6) 34.3238 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,9) -34.3211 calculate D2E/DX2 analytically ! ! D13 D(10,2,5,6) -34.296 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,7) 34.2883 calculate D2E/DX2 analytically ! ! D15 D(5,2,10,8) -34.2933 calculate D2E/DX2 analytically ! ! D16 D(5,2,10,9) 34.2891 calculate D2E/DX2 analytically ! ! D17 D(8,3,5,4) -59.8171 calculate D2E/DX2 analytically ! ! D18 D(8,3,5,6) -0.0465 calculate D2E/DX2 analytically ! ! D19 D(10,3,5,4) -0.0118 calculate D2E/DX2 analytically ! ! D20 D(10,3,5,6) 59.7589 calculate D2E/DX2 analytically ! ! D21 D(2,3,7,1) 88.8778 calculate D2E/DX2 analytically ! ! D22 D(2,3,7,6) 25.1331 calculate D2E/DX2 analytically ! ! D23 D(10,3,7,1) 25.0792 calculate D2E/DX2 analytically ! ! D24 D(10,3,7,6) -38.6655 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,1) -88.8814 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,9) -25.1466 calculate D2E/DX2 analytically ! ! D27 D(5,3,8,1) -25.078 calculate D2E/DX2 analytically ! ! D28 D(5,3,8,9) 38.6568 calculate D2E/DX2 analytically ! ! D29 D(5,3,10,4) 0.0118 calculate D2E/DX2 analytically ! ! D30 D(5,3,10,9) -59.7586 calculate D2E/DX2 analytically ! ! D31 D(7,3,10,4) 59.8172 calculate D2E/DX2 analytically ! ! D32 D(7,3,10,9) 0.0468 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,3) 59.8205 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,7) 0.0472 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,3) 0.0118 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,7) -59.7614 calculate D2E/DX2 analytically ! ! D37 D(2,4,6,1) -88.8777 calculate D2E/DX2 analytically ! ! D38 D(2,4,6,7) -25.1474 calculate D2E/DX2 analytically ! ! D39 D(10,4,6,1) -25.0732 calculate D2E/DX2 analytically ! ! D40 D(10,4,6,7) 38.6571 calculate D2E/DX2 analytically ! ! D41 D(2,4,9,1) 88.8816 calculate D2E/DX2 analytically ! ! D42 D(2,4,9,8) 25.1381 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,1) 25.0782 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,8) -38.6653 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,3) -0.0118 calculate D2E/DX2 analytically ! ! D46 D(5,4,10,8) 59.7591 calculate D2E/DX2 analytically ! ! D47 D(6,4,10,3) -59.8195 calculate D2E/DX2 analytically ! ! D48 D(6,4,10,8) -0.0486 calculate D2E/DX2 analytically ! ! D49 D(2,5,6,1) 88.8775 calculate D2E/DX2 analytically ! ! D50 D(2,5,6,9) 25.1199 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,1) 25.1753 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,9) -38.5823 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,1) -88.877 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -25.1065 calculate D2E/DX2 analytically ! ! D55 D(4,5,7,1) -25.1787 calculate D2E/DX2 analytically ! ! D56 D(4,5,7,8) 38.5918 calculate D2E/DX2 analytically ! ! D57 D(4,6,7,3) 0.0063 calculate D2E/DX2 analytically ! ! D58 D(4,6,7,8) -59.7894 calculate D2E/DX2 analytically ! ! D59 D(9,6,7,3) 59.7983 calculate D2E/DX2 analytically ! ! D60 D(9,6,7,8) 0.0026 calculate D2E/DX2 analytically ! ! D61 D(5,6,9,8) 59.7847 calculate D2E/DX2 analytically ! ! D62 D(5,6,9,10) -0.0065 calculate D2E/DX2 analytically ! ! D63 D(7,6,9,8) -0.0026 calculate D2E/DX2 analytically ! ! D64 D(7,6,9,10) -59.7938 calculate D2E/DX2 analytically ! ! D65 D(5,7,8,9) -59.7963 calculate D2E/DX2 analytically ! ! D66 D(5,7,8,10) -0.0054 calculate D2E/DX2 analytically ! ! D67 D(6,7,8,9) -0.0026 calculate D2E/DX2 analytically ! ! D68 D(6,7,8,10) 59.7883 calculate D2E/DX2 analytically ! ! D69 D(3,8,9,4) 0.0045 calculate D2E/DX2 analytically ! ! D70 D(3,8,9,6) -59.7915 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,4) 59.7986 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,6) 0.0026 calculate D2E/DX2 analytically ! ! D73 D(1,8,10,2) 88.8762 calculate D2E/DX2 analytically ! ! D74 D(1,8,10,4) 25.1756 calculate D2E/DX2 analytically ! ! D75 D(7,8,10,2) 25.1183 calculate D2E/DX2 analytically ! ! D76 D(7,8,10,4) -38.5824 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,2) -88.8753 calculate D2E/DX2 analytically ! ! D78 D(1,9,10,3) -25.1765 calculate D2E/DX2 analytically ! ! D79 D(6,9,10,2) -25.1071 calculate D2E/DX2 analytically ! ! D80 D(6,9,10,3) 38.5917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 16:38:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Tue Jul 29 16:38:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000001 0.000128 -0.185322 2 47 0 -0.000135 -0.000075 6.626958 3 47 0 2.003413 -0.000037 4.437805 4 47 0 -2.003504 -0.000029 4.437642 5 47 0 -0.000077 -2.005860 4.437314 6 47 0 -1.417500 -1.417313 2.003024 7 47 0 1.417162 -1.417101 2.003075 8 47 0 1.417335 1.417424 2.003304 9 47 0 -1.417283 1.417285 2.003125 10 47 0 -0.000088 2.005844 4.437547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.812280 0.000000 3 Ag 5.038547 2.967591 0.000000 4 Ag 5.038435 2.967590 4.006916 0.000000 5 Ag 5.039122 2.969464 2.835013 2.834974 0.000000 6 Ag 2.967711 5.039668 4.431644 2.877405 2.877715 7 Ag 2.967484 5.039543 2.877442 4.431271 2.877625 8 Ag 2.967768 5.039514 2.877408 4.431401 4.433096 9 Ag 2.967546 5.039548 4.431436 2.877378 4.433020 10 Ag 5.039228 2.969381 2.835061 2.834996 4.011704 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.834662 0.000000 8 Ag 4.008993 2.834525 0.000000 9 Ag 2.834598 4.008469 2.834618 0.000000 10 Ag 4.433279 4.433036 2.877649 2.877717 0.000000 Symmetry turned off by external request. Stoichiometry Ag10 Framework group C1[X(Ag10)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.1470660 0.0924768 0.0924427 Leave Link 202 at Tue Jul 29 16:38:38 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338060519 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 16:38:49 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Jul 29 16:39:12 2008, MaxMem= 1009254400 cpu: 49.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 16:39:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: Ag10RdFreq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 16:39:36 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691823270 DIIS: error= 9.30D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691823270 IErMin= 1 ErrMin= 9.30D-10 ErrMax= 9.30D-10 EMaxC= 1.00D-01 BMatC= 1.67D-16 BMatP= 1.67D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.34D-10 MaxDP=1.14D-08 OVMax= 3.91D-08 SCF Done: E(RB+HF-LYP) = -1458.04691823 A.U. after 1 cycles Convg = 0.4341D-09 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935068996D+02 PE=-8.035206048298D+03 EE= 3.585431817114D+03 Leave Link 502 at Tue Jul 29 16:40:48 2008, MaxMem= 1009254400 cpu: 241.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206319D-01 Leave Link 801 at Tue Jul 29 16:41:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837220053. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 42 RMS=8.98D+00 Max=1.27D+03 AX will form 42 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 42 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 42 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 42 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 42 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 42 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 41 RMS=6.37D+02 Max=5.65D+04 LinEq1: Iter= 8 NonCon= 39 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 39 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 39 RMS=6.30D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 39 RMS=7.24D+03 Max=7.12D+05 LinEq1: Iter= 12 NonCon= 39 RMS=1.77D+04 Max=1.89D+06 LinEq1: Iter= 13 NonCon= 39 RMS=5.65D+04 Max=5.21D+06 LinEq1: Iter= 14 NonCon= 39 RMS=1.36D+05 Max=9.65D+06 LinEq1: Iter= 15 NonCon= 39 RMS=2.71D+05 Max=1.69D+07 LinEq1: Iter= 16 NonCon= 39 RMS=3.18D+05 Max=4.20D+07 LinEq1: Iter= 17 NonCon= 39 RMS=6.99D+05 Max=4.90D+07 LinEq1: Iter= 18 NonCon= 39 RMS=9.62D+05 Max=7.26D+07 LinEq1: Iter= 19 NonCon= 39 RMS=1.38D+06 Max=8.07D+07 LinEq1: Iter= 20 NonCon= 38 RMS=1.53D+06 Max=1.80D+08 LinEq1: Iter= 21 NonCon= 36 RMS=2.21D+06 Max=1.75D+08 LinEq1: Iter= 22 NonCon= 36 RMS=1.83D+06 Max=9.74D+07 LinEq1: Iter= 23 NonCon= 36 RMS=1.71D+06 Max=1.59D+08 LinEq1: Iter= 24 NonCon= 36 RMS=2.94D+06 Max=3.00D+08 LinEq1: Iter= 25 NonCon= 36 RMS=2.73D+06 Max=3.09D+08 LinEq1: Iter= 26 NonCon= 36 RMS=2.92D+06 Max=1.34D+08 LinEq1: Iter= 27 NonCon= 36 RMS=1.89D+06 Max=1.60D+08 LinEq1: Iter= 28 NonCon= 36 RMS=1.24D+06 Max=1.01D+08 LinEq1: Iter= 29 NonCon= 36 RMS=6.78D+05 Max=3.33D+07 LinEq1: Iter= 30 NonCon= 36 RMS=8.72D+05 Max=5.05D+07 LinEq1: Iter= 31 NonCon= 35 RMS=4.97D+05 Max=3.56D+07 LinEq1: Iter= 32 NonCon= 35 RMS=6.35D+05 Max=4.89D+07 LinEq1: Iter= 33 NonCon= 35 RMS=7.28D+05 Max=9.20D+07 LinEq1: Iter= 34 NonCon= 34 RMS=6.88D+05 Max=3.43D+07 LinEq1: Iter= 35 NonCon= 34 RMS=3.73D+05 Max=2.49D+07 LinEq1: Iter= 36 NonCon= 31 RMS=3.26D+05 Max=1.68D+07 LinEq1: Iter= 37 NonCon= 29 RMS=3.07D+05 Max=1.64D+07 LinEq1: Iter= 38 NonCon= 29 RMS=1.35D+05 Max=6.04D+06 LinEq1: Iter= 39 NonCon= 28 RMS=8.95D+04 Max=4.16D+06 LinEq1: Iter= 40 NonCon= 24 RMS=7.70D+04 Max=3.98D+06 LinEq1: Iter= 41 NonCon= 23 RMS=5.47D+04 Max=2.17D+06 LinEq1: Iter= 42 NonCon= 22 RMS=3.06D+04 Max=1.92D+06 LinEq1: Iter= 43 NonCon= 20 RMS=1.98D+04 Max=1.31D+06 LinEq1: Iter= 44 NonCon= 18 RMS=1.05D+04 Max=4.05D+05 LinEq1: Iter= 45 NonCon= 18 RMS=7.65D+03 Max=3.98D+05 LinEq1: Iter= 46 NonCon= 18 RMS=3.55D+03 Max=1.73D+05 LinEq1: Iter= 47 NonCon= 18 RMS=1.64D+03 Max=9.40D+04 LinEq1: Iter= 48 NonCon= 18 RMS=1.48D+03 Max=7.88D+04 LinEq1: Iter= 49 NonCon= 18 RMS=8.49D+02 Max=4.60D+04 LinEq1: Iter= 50 NonCon= 18 RMS=4.82D+02 Max=2.25D+04 LinEq1: Iter= 51 NonCon= 18 RMS=2.04D+02 Max=1.36D+04 LinEq1: Iter= 52 NonCon= 18 RMS=1.33D+02 Max=8.36D+03 LinEq1: Iter= 53 NonCon= 18 RMS=7.32D+01 Max=3.13D+03 LinEq1: Iter= 54 NonCon= 18 RMS=6.80D+01 Max=3.10D+03 LinEq1: Iter= 55 NonCon= 18 RMS=3.36D+01 Max=1.51D+03 LinEq1: Iter= 56 NonCon= 18 RMS=1.57D+01 Max=7.63D+02 LinEq1: Iter= 57 NonCon= 17 RMS=7.17D+00 Max=3.70D+02 LinEq1: Iter= 58 NonCon= 17 RMS=2.86D+00 Max=1.43D+02 LinEq1: Iter= 59 NonCon= 17 RMS=1.22D+00 Max=6.32D+01 LinEq1: Iter= 60 NonCon= 16 RMS=5.82D-01 Max=2.67D+01 LinEq1: Iter= 61 NonCon= 12 RMS=2.40D-01 Max=1.03D+01 LinEq1: Iter= 62 NonCon= 12 RMS=8.24D-02 Max=5.28D+00 LinEq1: Iter= 63 NonCon= 12 RMS=4.82D-02 Max=2.51D+00 LinEq1: Iter= 64 NonCon= 12 RMS=1.87D-02 Max=1.15D+00 LinEq1: Iter= 65 NonCon= 12 RMS=1.23D-02 Max=6.46D-01 LinEq1: Iter= 66 NonCon= 12 RMS=5.15D-03 Max=3.03D-01 LinEq1: Iter= 67 NonCon= 12 RMS=2.02D-03 Max=1.16D-01 LinEq1: Iter= 68 NonCon= 12 RMS=9.97D-04 Max=5.03D-02 LinEq1: Iter= 69 NonCon= 11 RMS=3.35D-04 Max=1.30D-02 LinEq1: Iter= 70 NonCon= 11 RMS=1.10D-04 Max=5.10D-03 LinEq1: Iter= 71 NonCon= 9 RMS=6.03D-05 Max=4.28D-03 LinEq1: Iter= 72 NonCon= 8 RMS=2.16D-05 Max=1.67D-03 LinEq1: Iter= 73 NonCon= 6 RMS=6.86D-06 Max=3.30D-04 LinEq1: Iter= 74 NonCon= 6 RMS=2.53D-06 Max=1.78D-04 LinEq1: Iter= 75 NonCon= 6 RMS=9.00D-07 Max=5.30D-05 LinEq1: Iter= 76 NonCon= 6 RMS=3.02D-07 Max=1.64D-05 LinEq1: Iter= 77 NonCon= 6 RMS=1.12D-07 Max=6.30D-06 LinEq1: Iter= 78 NonCon= 5 RMS=4.04D-08 Max=1.80D-06 LinEq1: Iter= 79 NonCon= 4 RMS=1.57D-08 Max=5.66D-07 LinEq1: Iter= 80 NonCon= 3 RMS=4.52D-09 Max=1.44D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.84D-09 Max=9.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.758013D-02 0.348729D+03 3 0.387013D-04 -0.438986D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967158D-02 0.387450D+03 3 -0.641489D-03 -0.660530D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114938D-01 0.414898D+03 3 -0.220334D-02 -0.921115D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.163076D-01 0.467292D+03 3 -0.952268D-01 -0.696511D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738555D+03 2 -0.440305D+00 0.730941D+03 3 -0.148374D+02 -0.563039D+00 -0.191023D+06 Isotropic polarizability for W= 0.123144 -63184.61 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305004D+03 2 0.576787D+01 0.411090D+03 3 0.179787D-01 0.107290D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.97 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.165333D+02 0.156266D+05 3 0.349409D+01 -0.107076D+01 0.416015D+04 Isotropic polarizability for W= 0.154452 11685.40 Bohr**3. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Ag Isotropic = 247.2834 Anisotropy = 141.6764 XX= 199.9750 YX= -0.0054 ZX= -0.0037 XY= -0.0054 YY= 200.1408 ZY= -0.0003 XZ= -0.0035 YZ= -0.0035 ZZ= 341.7343 Eigenvalues: 199.9748 200.1410 341.7343 2 Ag Isotropic = 247.3808 Anisotropy = 141.5404 XX= 200.2325 YX= 0.0076 ZX= -0.0038 XY= 0.0076 YY= 200.1689 ZY= -0.0003 XZ= -0.0034 YZ= -0.0035 ZZ= 341.7411 Eigenvalues: 200.1680 200.2334 341.7411 3 Ag Isotropic = 244.0713 Anisotropy = 76.0686 XX= 190.6008 YX= 0.0032 ZX= -67.4408 XY= 0.0168 YY= 254.6636 ZY= 0.0086 XZ= 10.3024 YZ= -0.0031 ZZ= 286.9494 Eigenvalues: 182.7665 254.6636 294.7837 4 Ag Isotropic = 244.0675 Anisotropy = 76.0748 XX= 190.5852 YX= -0.0008 ZX= 67.4408 XY= 0.0127 YY= 254.6653 ZY= -0.0051 XZ= -10.3061 YZ= 0.0026 ZZ= 286.9520 Eigenvalues: 182.7532 254.6653 294.7841 5 Ag Isotropic = 244.3120 Anisotropy = 75.6882 XX= 254.9177 YX= 0.0136 ZX= -0.0071 XY= 0.0006 YY= 191.0590 ZY= 67.2254 XZ= 0.0032 YZ= -10.2996 ZZ= 286.9595 Eigenvalues: 183.2476 254.9177 294.7709 6 Ag Isotropic = 244.1695 Anisotropy = 75.9184 XX= 222.7103 YX= -32.0146 ZX= -47.7189 XY= -31.8953 YY= 222.8657 ZY= -47.6154 XZ= 7.2867 YZ= 7.2557 ZZ= 286.9325 Eigenvalues: 182.9837 254.7430 294.7818 7 Ag Isotropic = 244.1408 Anisotropy = 75.9641 XX= 222.6658 YX= 32.0321 ZX= 47.7342 XY= 31.9123 YY= 222.8229 ZY= -47.6320 XZ= -7.2883 YZ= 7.2581 ZZ= 286.9336 Eigenvalues: 182.9221 254.7167 294.7835 8 Ag Isotropic = 244.1659 Anisotropy = 75.9223 XX= 222.7058 YX= -32.0280 ZX= 47.7157 XY= -31.9085 YY= 222.8578 ZY= 47.6163 XZ= -7.2879 YZ= -7.2582 ZZ= 286.9341 Eigenvalues: 182.9668 254.7501 294.7808 9 Ag Isotropic = 244.1427 Anisotropy = 75.9588 XX= 222.6737 YX= 32.0332 ZX= -47.7316 XY= 31.9137 YY= 222.8228 ZY= 47.6320 XZ= 7.2867 YZ= -7.2563 ZZ= 286.9315 Eigenvalues: 182.9243 254.7218 294.7819 10 Ag Isotropic = 244.3133 Anisotropy = 75.6891 XX= 254.9090 YX= 0.0155 ZX= 0.0065 XY= 0.0020 YY= 191.0711 ZY= -67.2277 XZ= -0.0025 YZ= 10.2995 ZZ= 286.9598 Eigenvalues: 183.2582 254.9090 294.7727 Calculating GIAO one-electron integral 2nd derivs. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Calculating GIAO two-electron integral 2nd derivs. Diamagnetic susceptibility tensor (au) XX= -941.9179 YX= 0.0169 ZX= 0.0036 XY= 0.0169 YY= -941.6056 ZY= -0.0036 XZ= 0.0036 YZ= -0.0036 ZZ= -617.6084 Isotropic diamagnetic susceptibility = -833.7106 Paramagnetic susceptibility tensor (au) XX= 942.8434 YX= -0.0288 ZX= -0.0011 XY= -0.0288 YY= 942.3074 ZY= 0.0052 XZ= -0.0011 YZ= 0.0052 ZZ= 512.1762 Isotropic paramagnetic susceptibility = 799.1090 Magnetic susceptibility tensor (au): XX= 0.9255 YX= -0.0119 ZX= 0.0025 XY= -0.0119 YY= 0.7019 ZY= 0.0015 XZ= 0.0025 YZ= 0.0015 ZZ= -105.4322 Isotropic total susceptibility = -34.6016 Magnetic susceptibility tensor (10**(-30) J/T**2): XX= 73.0354 YX= -0.9370 ZX= 0.1968 XY= -0.9370 YY= 55.3840 ZY= 0.1218 XZ= 0.1968 YZ= 0.1218 ZZ= -8319.6956 Isotropic susceptibility = -2730.4254 Magnetic susceptibility tensor (cgs-ppm): XX= 4.3983 YX= -0.0564 ZX= 0.0118 XY= -0.0564 YY= 3.3353 ZY= 0.0073 XZ= 0.0118 YZ= 0.0073 ZZ= -501.0239 Isotropic susceptibility = -164.4301 Atom 1 has atomic number 47 mass 106.90509 Atom 2 has atomic number 47 mass 106.90509 Atom 3 has atomic number 47 mass 106.90509 Atom 4 has atomic number 47 mass 106.90509 Atom 5 has atomic number 47 mass 106.90509 Atom 6 has atomic number 47 mass 106.90509 Atom 7 has atomic number 47 mass 106.90509 Atom 8 has atomic number 47 mass 106.90509 Atom 9 has atomic number 47 mass 106.90509 Atom 10 has atomic number 47 mass 106.90509 GIAO rotational tensor: XX= -0.0156 YX= -0.1204 ZX= 0.1273 XY= -0.1204 YY= -0.0155 ZY= -0.0768 XZ= 0.1273 YZ= -0.0768 ZZ= 0.0109 Isotropic = -0.0067 End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758013D-02 0.387013D-04 2 0.758013D-02 0.348729D+03-0.438986D-02 3 0.387013D-04-0.438986D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967158D-02-0.641489D-03 2 0.967158D-02 0.387450D+03-0.660530D-02 3-0.641489D-03-0.660530D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114938D-01-0.220334D-02 2 0.114938D-01 0.414898D+03-0.921115D-02 3-0.220334D-02-0.921115D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163076D-01-0.952268D-01 2 0.163076D-01 0.467292D+03-0.696511D-01 3-0.952268D-01-0.696511D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.440305D+00-0.148374D+02 2-0.440305D+00 0.730941D+03-0.563039D+00 3-0.148374D+02-0.563039D+00-0.191023D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305004D+03 0.576787D+01 0.179787D-01 2 0.576787D+01 0.411090D+03 0.107290D+00 3 0.179787D-01 0.107290D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165333D+02 0.349409D+01 2 0.165333D+02 0.156266D+05-0.107076D+01 3 0.349409D+01-0.107076D+01 0.416015D+04 Leave Link 1002 at Tue Jul 29 22:27:28 2008, MaxMem= 1009254400 cpu: 78991.5 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jul 29 22:28:04 2008, MaxMem= 1009254400 cpu: 81.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 22:28:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254318. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Symmetry 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Jul 29 22:35:38 2008, MaxMem= 1009254400 cpu: 1704.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254308 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 419022089. Symmetry 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. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 25 vectors were produced by pass 6. 8 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 219 with in-core refinement. Isotropic polarizability for W= 0.000000 420.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758013D-02 0.387013D-04 2 0.758013D-02 0.348729D+03-0.438986D-02 3 0.387013D-04-0.438986D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967158D-02-0.641489D-03 2 0.967158D-02 0.387450D+03-0.660530D-02 3-0.641489D-03-0.660530D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114938D-01-0.220334D-02 2 0.114938D-01 0.414898D+03-0.921115D-02 3-0.220334D-02-0.921115D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163076D-01-0.952268D-01 2 0.163076D-01 0.467292D+03-0.696511D-01 3-0.952268D-01-0.696511D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.440305D+00-0.148374D+02 2-0.440305D+00 0.730941D+03-0.563039D+00 3-0.148374D+02-0.563039D+00-0.191023D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305004D+03 0.576787D+01 0.179787D-01 2 0.576787D+01 0.411090D+03 0.107290D+00 3 0.179787D-01 0.107290D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165333D+02 0.349409D+01 2 0.165333D+02 0.156266D+05-0.107076D+01 3 0.349409D+01-0.107076D+01 0.416015D+04 Leave Link 1002 at Tue Jul 29 22:52:56 2008, MaxMem= 1009254400 cpu: 4045.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Molecular Orbital Coefficients 91 92 93 94 95 O O O O O EIGENVALUES -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 1 1 Ag 1S 0.00000 0.00050 0.00000 0.00000 0.01130 2 2S 0.00000 0.27857 -0.00001 -0.00001 0.37636 3 3S 0.00000 0.07948 0.00000 -0.00001 0.19136 4 4PX -0.01055 0.00000 0.00141 0.02467 0.00000 5 4PY 0.00062 0.00000 0.02464 -0.00140 0.00000 6 4PZ 0.00000 -0.02958 0.00000 0.00000 0.00224 7 5PX 0.03244 0.00000 -0.00261 -0.04581 0.00000 8 5PY -0.00191 0.00000 -0.04576 0.00261 0.00000 9 5PZ 0.00000 0.03274 0.00000 0.00000 -0.04032 10 6PX 0.01862 0.00000 0.00016 0.00293 0.00000 11 6PY -0.00109 0.00000 0.00293 -0.00017 0.00000 12 6PZ 0.00000 -0.00498 0.00000 0.00000 -0.02518 13 7D 0 -0.00003 -0.00854 0.00001 0.00001 0.02665 14 7D+1 -0.45959 0.00000 0.00601 0.10535 0.00000 15 7D-1 0.02709 0.00001 0.10531 -0.00600 0.00000 16 7D+2 0.00004 -0.00001 0.00000 0.00000 -0.00001 17 7D-2 0.00008 0.00001 -0.00001 0.00000 0.00001 18 8D 0 -0.00001 -0.00129 0.00000 0.00000 0.00802 19 8D+1 -0.12438 0.00000 0.00184 0.03221 0.00000 20 8D-1 0.00733 0.00000 0.03220 -0.00184 0.00000 21 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00002 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 -0.00049 0.00000 0.00000 0.01129 24 2S 0.00000 -0.27843 0.00001 0.00001 0.37649 25 3S 0.00000 -0.07945 0.00000 0.00001 0.19145 26 4PX -0.01058 0.00000 0.00140 0.02462 0.00000 27 4PY 0.00061 0.00000 0.02463 -0.00141 0.00000 28 4PZ 0.00000 -0.02958 0.00000 0.00000 -0.00222 29 5PX 0.03261 0.00000 -0.00261 -0.04575 0.00000 30 5PY -0.00189 0.00000 -0.04577 0.00261 0.00000 31 5PZ 0.00000 0.03271 0.00000 0.00000 0.04034 32 6PX 0.01869 0.00000 0.00017 0.00296 0.00000 33 6PY -0.00109 0.00000 0.00290 -0.00017 0.00000 34 6PZ 0.00000 -0.00495 0.00000 0.00000 0.02515 35 7D 0 0.00003 0.00868 -0.00001 -0.00001 0.02663 36 7D+1 0.46308 0.00000 -0.00600 -0.10525 0.00000 37 7D-1 -0.02684 -0.00001 -0.10532 0.00601 0.00000 38 7D+2 0.00006 0.00010 0.00000 0.00001 -0.00004 39 7D-2 0.00001 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00001 0.00136 0.00000 0.00000 0.00798 41 8D+1 0.12532 0.00000 -0.00183 -0.03217 0.00000 42 8D-1 -0.00726 0.00000 -0.03218 0.00183 0.00000 43 8D+2 0.00002 0.00002 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00036 -0.00065 -0.00026 -0.00459 -0.00163 46 2S -0.01665 -0.14631 -0.01658 -0.29117 -0.06209 47 3S -0.02183 0.00506 -0.00346 -0.06097 -0.01955 48 4PX 0.00035 -0.02245 0.00032 0.00551 0.01175 49 4PY -0.00026 0.00000 0.05001 -0.00285 0.00000 50 4PZ 0.00285 0.03304 -0.00148 -0.02601 -0.05332 51 5PX 0.00546 0.02356 -0.00168 -0.02935 -0.02916 52 5PY 0.00042 0.00000 -0.08850 0.00504 -0.00001 53 5PZ -0.01245 -0.06177 0.00215 0.03769 0.10380 54 6PX 0.00203 -0.01486 -0.00121 -0.02132 -0.00700 55 6PY 0.00022 0.00000 0.00282 -0.00016 0.00000 56 6PZ -0.00586 -0.00733 -0.00053 -0.00926 0.00074 57 7D 0 0.18396 -0.06516 0.00313 0.05486 -0.02491 58 7D+1 -0.14540 -0.09800 0.00011 0.00209 0.06519 59 7D-1 -0.00665 0.00001 -0.06666 0.00379 0.00000 60 7D+2 0.08228 0.02688 -0.00311 -0.05440 -0.03308 61 7D-2 0.00848 0.00000 -0.11991 0.00684 0.00000 62 8D 0 0.04877 -0.02079 0.00096 0.01680 -0.00499 63 8D+1 -0.03709 -0.02988 0.00009 0.00162 0.01944 64 8D-1 -0.00175 0.00000 -0.02098 0.00119 0.00000 65 8D+2 0.02088 0.01071 -0.00082 -0.01434 -0.01032 66 8D-2 0.00229 0.00000 -0.03767 0.00215 0.00000 67 4 Ag 1S 0.00036 -0.00065 0.00026 0.00459 -0.00163 68 2S 0.01666 -0.14628 0.01660 0.29118 -0.06210 69 3S 0.02185 0.00506 0.00347 0.06096 -0.01954 70 4PX 0.00035 0.02245 0.00031 0.00551 -0.01174 71 4PY -0.00026 0.00000 0.05002 -0.00285 0.00000 72 4PZ -0.00285 0.03305 0.00148 0.02600 -0.05332 73 5PX 0.00545 -0.02356 -0.00167 -0.02935 0.02916 74 5PY 0.00042 0.00000 -0.08850 0.00505 0.00000 75 5PZ 0.01245 -0.06178 -0.00215 -0.03769 0.10380 76 6PX 0.00203 0.01486 -0.00122 -0.02133 0.00700 77 6PY 0.00022 0.00000 0.00282 -0.00016 0.00000 78 6PZ 0.00586 -0.00733 0.00053 0.00926 0.00072 79 7D 0 -0.18405 -0.06516 -0.00313 -0.05486 -0.02492 80 7D+1 -0.14541 0.09801 0.00012 0.00208 -0.06519 81 7D-1 -0.00659 0.00000 -0.06666 0.00380 0.00000 82 7D+2 -0.08229 0.02688 0.00310 0.05440 -0.03307 83 7D-2 -0.00851 0.00000 0.11992 -0.00684 0.00000 84 8D 0 -0.04880 -0.02079 -0.00096 -0.01680 -0.00500 85 8D+1 -0.03709 0.02988 0.00009 0.00161 -0.01944 86 8D-1 -0.00174 0.00000 -0.02098 0.00119 0.00000 87 8D+2 -0.02089 0.01071 0.00082 0.01434 -0.01032 88 8D-2 -0.00230 0.00000 0.03767 -0.00215 0.00000 89 5 Ag 1S -0.00002 -0.00066 0.00459 -0.00026 -0.00164 90 2S -0.00096 -0.14618 0.29132 -0.01661 -0.06242 91 3S -0.00127 0.00463 0.06108 -0.00349 -0.02013 92 4PX 0.00457 0.00000 0.00285 0.04997 0.00000 93 4PY -0.00002 0.02244 0.00543 -0.00031 -0.01173 94 4PZ 0.00016 0.03300 0.02597 -0.00148 -0.05327 95 5PX -0.00735 0.00000 -0.00504 -0.08845 0.00000 96 5PY -0.00031 -0.02362 -0.02925 0.00167 0.02908 97 5PZ -0.00071 -0.06172 -0.03764 0.00215 0.10372 98 6PX -0.00380 0.00000 0.00016 0.00284 -0.00001 99 6PY -0.00013 0.01475 -0.02131 0.00121 0.00695 100 6PZ -0.00035 -0.00731 0.00916 -0.00052 0.00088 101 7D 0 0.01072 -0.06513 -0.05477 0.00312 -0.02481 102 7D+1 0.11291 -0.00001 -0.00380 -0.06659 0.00000 103 7D-1 0.00839 0.09797 0.00217 -0.00013 -0.06517 104 7D+2 -0.00479 -0.02695 -0.05434 0.00310 0.03302 105 7D-2 0.14641 0.00000 0.00683 0.11984 0.00000 106 8D 0 0.00284 -0.02077 -0.01678 0.00096 -0.00495 107 8D+1 0.02973 0.00000 -0.00120 -0.02095 0.00000 108 8D-1 0.00214 0.02988 0.00162 -0.00009 -0.01943 109 8D+2 -0.00122 -0.01071 -0.01434 0.00082 0.01031 110 8D-2 0.03951 0.00000 0.00215 0.03765 0.00000 111 6 Ag 1S 0.00024 0.00065 0.00343 0.00306 -0.00164 112 2S 0.01094 0.14611 0.21762 0.19428 -0.06228 113 3S 0.01446 -0.00487 0.04549 0.04072 -0.01991 114 4PX 0.00256 -0.01587 -0.02067 0.02901 -0.00830 115 4PY -0.00221 -0.01588 0.02647 -0.02385 -0.00832 116 4PZ 0.00184 0.03306 -0.01943 -0.01733 0.05330 117 5PX -0.00131 0.01668 0.02621 -0.06057 0.02057 118 5PY 0.00636 0.01670 -0.05720 0.03295 0.02061 119 5PZ -0.00811 -0.06177 0.02814 0.02510 -0.10374 120 6PX -0.00096 -0.01047 -0.01261 -0.00858 0.00494 121 6PY 0.00297 -0.01047 -0.00994 -0.01155 0.00491 122 6PZ -0.00397 -0.00732 -0.00690 -0.00613 -0.00081 123 7D 0 -0.12198 0.06515 -0.04098 -0.03656 -0.02485 124 7D+1 0.00790 0.06935 -0.03254 0.03418 0.04610 125 7D-1 0.12753 0.06929 0.03033 -0.03621 0.04608 126 7D+2 0.10908 0.00000 -0.07990 0.08960 -0.00002 127 7D-2 -0.05461 -0.02699 0.04068 0.03625 -0.03305 128 8D 0 -0.03234 0.02078 -0.01255 -0.01120 -0.00497 129 8D+1 0.00152 0.02115 -0.01075 0.01031 0.01375 130 8D-1 0.03302 0.02114 0.00904 -0.01184 0.01374 131 8D+2 0.02944 0.00000 -0.02512 0.02816 0.00000 132 8D-2 -0.01386 -0.01073 0.01073 0.00956 -0.01033 133 7 Ag 1S -0.00027 0.00065 0.00305 -0.00343 -0.00163 134 2S -0.01232 0.14611 0.19412 -0.21775 -0.06225 135 3S -0.01628 -0.00492 0.04056 -0.04561 -0.01985 136 4PX 0.00231 0.01587 0.02383 0.02648 0.00829 137 4PY 0.00192 -0.01588 0.02902 0.02068 -0.00832 138 4PZ -0.00208 0.03307 -0.01733 0.01942 0.05330 139 5PX -0.00055 -0.01668 -0.03292 -0.05721 -0.02058 140 5PY -0.00625 0.01669 -0.06058 -0.02623 0.02061 141 5PZ 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-0.00589 77 6PY -0.00851 78 6PZ -0.00793 79 7D 0 1.67370 80 7D+1 1.68820 81 7D-1 1.67290 82 7D+2 1.68825 83 7D-2 1.67710 84 8D 0 0.29370 85 8D+1 0.29401 86 8D-1 0.29514 87 8D+2 0.29829 88 8D-2 0.29148 89 5 Ag 1S 1.98777 90 2S 0.67270 91 3S 0.09692 92 4PX 1.99806 93 4PY 1.99805 94 4PZ 1.99840 95 5PX 0.10801 96 5PY 0.06613 97 5PZ 0.16986 98 6PX -0.00852 99 6PY -0.00566 100 6PZ -0.00777 101 7D 0 1.67373 102 7D+1 1.67293 103 7D-1 1.68822 104 7D+2 1.68826 105 7D-2 1.67709 106 8D 0 0.29371 107 8D+1 0.29514 108 8D-1 0.29401 109 8D+2 0.29829 110 8D-2 0.29148 111 6 Ag 1S 1.98776 112 2S 0.67273 113 3S 0.09585 114 4PX 1.99806 115 4PY 1.99805 116 4PZ 1.99840 117 5PX 0.08709 118 5PY 0.08712 119 5PZ 0.17000 120 6PX -0.00712 121 6PY -0.00714 122 6PZ -0.00785 123 7D 0 1.67371 124 7D+1 1.68057 125 7D-1 1.68054 126 7D+2 1.67709 127 7D-2 1.68825 128 8D 0 0.29370 129 8D+1 0.29457 130 8D-1 0.29457 131 8D+2 0.29148 132 8D-2 0.29829 133 7 Ag 1S 1.98776 134 2S 0.67273 135 3S 0.09562 136 4PX 1.99806 137 4PY 1.99805 138 4PZ 1.99840 139 5PX 0.08710 140 5PY 0.08712 141 5PZ 0.17003 142 6PX -0.00713 143 6PY -0.00715 144 6PZ -0.00787 145 7D 0 1.67371 146 7D+1 1.68057 147 7D-1 1.68054 148 7D+2 1.67709 149 7D-2 1.68825 150 8D 0 0.29370 151 8D+1 0.29457 152 8D-1 0.29457 153 8D+2 0.29148 154 8D-2 0.29829 155 8 Ag 1S 1.98776 156 2S 0.67275 157 3S 0.09582 158 4PX 1.99805 159 4PY 1.99805 160 4PZ 1.99840 161 5PX 0.08709 162 5PY 0.08712 163 5PZ 0.17000 164 6PX -0.00712 165 6PY -0.00714 166 6PZ -0.00785 167 7D 0 1.67371 168 7D+1 1.68057 169 7D-1 1.68054 170 7D+2 1.67709 171 7D-2 1.68825 172 8D 0 0.29370 173 8D+1 0.29457 174 8D-1 0.29457 175 8D+2 0.29148 176 8D-2 0.29829 177 9 Ag 1S 1.98776 178 2S 0.67273 179 3S 0.09565 180 4PX 1.99806 181 4PY 1.99805 182 4PZ 1.99840 183 5PX 0.08710 184 5PY 0.08712 185 5PZ 0.17002 186 6PX -0.00713 187 6PY -0.00715 188 6PZ -0.00786 189 7D 0 1.67371 190 7D+1 1.68057 191 7D-1 1.68054 192 7D+2 1.67709 193 7D-2 1.68825 194 8D 0 0.29370 195 8D+1 0.29458 196 8D-1 0.29457 197 8D+2 0.29148 198 8D-2 0.29829 199 10 Ag 1S 1.98777 200 2S 0.67268 201 3S 0.09692 202 4PX 1.99806 203 4PY 1.99805 204 4PZ 1.99840 205 5PX 0.10800 206 5PY 0.06614 207 5PZ 0.16987 208 6PX -0.00852 209 6PY -0.00567 210 6PZ -0.00777 211 7D 0 1.67373 212 7D+1 1.67293 213 7D-1 1.68821 214 7D+2 1.68826 215 7D-2 1.67709 216 8D 0 0.29371 217 8D+1 0.29514 218 8D-1 0.29401 219 8D+2 0.29829 220 8D-2 0.29148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003245 0.080630 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080736 -0.003225 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048166 0.011462 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048132 0.064517 5 Ag -0.003245 0.080736 0.048166 0.048132 18.608570 0.064919 6 Ag 0.080630 -0.003225 0.011462 0.064517 0.064919 18.608249 7 Ag 0.080611 -0.003212 0.064480 0.011454 0.064869 0.047955 8 Ag 0.080613 -0.003223 0.064520 0.011459 0.011513 0.011523 9 Ag 0.080613 -0.003218 0.011456 0.064476 0.011508 0.048182 10 Ag -0.003242 0.080747 0.048138 0.048154 0.011630 0.011515 7 8 9 10 1 Ag 0.080611 0.080613 0.080613 -0.003242 2 Ag -0.003212 -0.003223 -0.003218 0.080747 3 Ag 0.064480 0.064520 0.011456 0.048138 4 Ag 0.011454 0.011459 0.064476 0.048154 5 Ag 0.064869 0.011513 0.011508 0.011630 6 Ag 0.047955 0.011523 0.048182 0.011515 7 Ag 18.608156 0.048170 0.011485 0.011508 8 Ag 0.048170 18.608260 0.047960 0.064911 9 Ag 0.011485 0.047960 18.608166 0.064878 10 Ag 0.011508 0.064911 0.064878 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053202 6 Ag 0.054274 7 Ag 0.054524 8 Ag 0.054294 9 Ag 0.054494 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053202 6 Ag 0.054274 7 Ag 0.054524 8 Ag 0.054294 9 Ag 0.054494 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag -0.260947 2 Ag -0.261459 3 Ag 0.065271 4 Ag 0.065260 5 Ag 0.065328 6 Ag 0.065314 7 Ag 0.065299 8 Ag 0.065296 9 Ag 0.065297 10 Ag 0.065342 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.260947 2 Ag -0.261459 3 Ag 0.065271 4 Ag 0.065260 5 Ag 0.065328 6 Ag 0.065314 7 Ag 0.065299 8 Ag 0.065296 9 Ag 0.065297 10 Ag 0.065342 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0152 ZZZ= -1991.3289 XYY= 0.0123 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.0209 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3423 ZZZZ=-17541.8593 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 0.1630 ZZZY= -0.0392 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451833806052D+03 E-N=-8.035206047906D+03 KE= 5.398935068996D+02 Orbital energies and kinetic energies (alpha): 1 2 91 O -0.30859 3.57537 92 O -0.23869 0.87686 93 O -0.21084 0.90267 94 O -0.21078 0.90253 95 O -0.15783 0.61610 96 V -0.10363 0.58589 97 V -0.10360 0.58590 98 V -0.09104 0.51634 99 V -0.09103 0.51633 100 V -0.06182 0.36114 Total kinetic energy from orbitals= 5.398935068996D+02 Exact polarizability: 348.583 0.008 348.729 0.000 -0.004 563.940 Approx polarizability: 935.699 0.022 936.150 0.008 -0.0131491.834 Calculating spin-rotation constants. Leave Link 601 at Tue Jul 29 22:53:14 2008, MaxMem= 1009254400 cpu: 24.1 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3241 LenP2D= 16450. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Jul 29 22:54:17 2008, MaxMem= 1009254400 cpu: 182.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:54:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second 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 Tue Jul 29 23:08:27 2008, MaxMem= 1009254400 cpu: 3296.7 (Enter /share/apps//g03/l716.exe) Dipole =-7.38436223D-07 1.55204995D-06-9.27555572D-04 Polarizability= 3.48583094D+02 7.58010229D-03 3.48729179D+02 3.87070592D-05-4.38986908D-03 5.63940259D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000186 0.000000112 0.000056961 2 47 0.000000184 -0.000000072 -0.000043523 3 47 -0.000027378 0.000000097 0.000044610 4 47 0.000023239 0.000000458 0.000046773 5 47 0.000000061 0.000036239 0.000038892 6 47 0.000017705 0.000015273 -0.000044613 7 47 -0.000014922 0.000012619 -0.000045460 8 47 -0.000014659 -0.000012436 -0.000046713 9 47 0.000015861 -0.000014084 -0.000044708 10 47 0.000000096 -0.000038205 0.000037782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056961 RMS 0.000029612 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.671405D-02 2 -0.725473D-05 0.671038D-02 3 0.000000D+00 -0.381282D-05 0.333647D-01 4 0.512654D-02 0.000000D+00 0.000000D+00 0.711913D-02 5 0.000000D+00 0.513161D-02 0.000000D+00 0.000000D+00 0.703154D-02 6 0.000000D+00 0.000000D+00 -0.140664D-02 0.000000D+00 -0.336732D-05 7 -0.136583D-02 0.000000D+00 -0.234457D-03 -0.346685D-02 0.000000D+00 8 0.000000D+00 -0.112879D-02 0.000000D+00 0.000000D+00 -0.154350D-03 9 0.135705D-02 0.000000D+00 -0.501862D-03 0.227267D-02 0.000000D+00 10 -0.136571D-02 0.000000D+00 0.234532D-03 -0.346590D-02 0.000000D+00 11 0.000000D+00 -0.112883D-02 0.000000D+00 0.000000D+00 -0.154234D-03 12 -0.135663D-02 0.000000D+00 -0.501976D-03 -0.227280D-02 0.000000D+00 13 -0.113226D-02 0.000000D+00 0.000000D+00 -0.159528D-03 0.000000D+00 14 0.000000D+00 -0.137134D-02 0.237193D-03 0.000000D+00 -0.342320D-02 15 0.000000D+00 -0.135488D-02 -0.496551D-03 0.000000D+00 -0.222140D-02 16 -0.171004D-02 -0.165659D-02 0.502346D-02 -0.124869D-02 -0.119707D-03 17 -0.165841D-02 -0.170935D-02 0.502486D-02 -0.120891D-03 -0.125133D-02 18 0.156931D-02 0.156573D-02 -0.748636D-02 0.959126D-03 0.961015D-03 19 -0.171338D-02 0.166051D-02 -0.502904D-02 -0.124811D-02 0.119492D-03 20 0.166203D-02 -0.171303D-02 0.503078D-02 0.120741D-03 -0.125079D-02 21 -0.157434D-02 0.157129D-02 -0.749613D-02 -0.959241D-03 0.960951D-03 22 -0.170886D-02 -0.165533D-02 -0.502157D-02 -0.124873D-02 -0.119491D-03 23 -0.165716D-02 -0.170797D-02 -0.502309D-02 -0.120867D-03 -0.125158D-02 24 -0.156808D-02 -0.156448D-02 -0.748484D-02 -0.958585D-03 -0.960437D-03 25 -0.171261D-02 0.165908D-02 0.502759D-02 -0.124823D-02 0.119439D-03 26 0.166121D-02 -0.171147D-02 -0.502886D-02 0.120757D-03 -0.125106D-02 27 0.157335D-02 -0.156923D-02 -0.749367D-02 0.958926D-03 -0.960999D-03 28 -0.113191D-02 0.000000D+00 0.000000D+00 -0.159629D-03 0.000000D+00 29 0.000000D+00 -0.137120D-02 -0.237012D-03 0.000000D+00 -0.342660D-02 30 0.000000D+00 0.135559D-02 -0.496642D-03 0.000000D+00 0.222368D-02 6 7 8 9 10 6 0.328820D-01 7 0.720689D-02 0.302804D-01 8 0.000000D+00 0.250411D-05 0.299142D-01 9 -0.741355D-02 0.503651D-02 -0.217108D-05 0.319273D-01 10 -0.720658D-02 -0.167497D-02 0.000000D+00 0.153516D-02 0.302835D-01 11 0.000000D+00 0.000000D+00 0.133294D-03 0.000000D+00 0.000000D+00 12 -0.741420D-02 -0.153541D-02 0.000000D+00 0.528949D-03 -0.503488D-02 13 0.000000D+00 -0.109021D-01 -0.112728D-01 -0.109325D-02 -0.109039D-01 14 -0.714817D-02 -0.144195D-01 -0.109355D-01 0.404784D-03 0.144220D-01 15 -0.734614D-02 -0.406882D-03 0.109136D-02 0.392208D-02 0.405558D-03 16 -0.167175D-03 -0.891751D-03 -0.171868D-02 -0.163849D-02 -0.935583D-04 17 -0.168011D-03 0.115240D-02 -0.337673D-03 0.726227D-03 0.258149D-02 18 -0.487982D-03 -0.638542D-03 -0.167820D-02 -0.244427D-03 0.419165D-02 19 0.166943D-03 -0.940993D-04 -0.526425D-03 -0.236990D-02 -0.891815D-03 20 -0.167834D-03 -0.258141D-02 -0.310808D-02 -0.838851D-02 -0.115227D-02 21 -0.488661D-03 -0.419229D-02 -0.757735D-02 -0.159476D-01 0.638361D-03 22 0.167294D-03 -0.935454D-04 0.526149D-03 -0.236935D-02 -0.891560D-03 23 0.168150D-03 0.258207D-02 -0.311176D-02 0.839211D-02 0.115243D-02 24 -0.487998D-03 -0.419199D-02 0.758099D-02 -0.159481D-01 0.638272D-03 25 -0.167039D-03 -0.891805D-03 0.171920D-02 -0.163837D-02 -0.938442D-04 26 0.167841D-03 -0.115222D-02 -0.338079D-03 -0.726254D-03 -0.258268D-02 27 -0.488514D-03 -0.638312D-03 0.167791D-02 -0.244475D-03 0.419339D-02 28 0.000000D+00 -0.108994D-01 0.112704D-01 -0.109204D-02 -0.109023D-01 29 0.715120D-02 0.144163D-01 -0.109333D-01 -0.406167D-03 -0.144206D-01 30 -0.734826D-02 -0.405521D-03 -0.109287D-02 0.392171D-02 0.404535D-03 11 12 13 14 15 11 0.299224D-01 12 0.000000D+00 0.319319D-01 13 0.112758D-01 0.109222D-02 0.298539D-01 14 -0.109382D-01 0.405620D-03 -0.152228D-05 0.303299D-01 15 0.109247D-02 0.392232D-02 -0.285319D-05 -0.511257D-02 0.318188D-01 16 0.526002D-03 0.236911D-02 -0.310554D-02 0.258922D-02 -0.837542D-02 17 -0.311055D-02 -0.839141D-02 0.529459D-03 -0.103440D-03 0.237620D-02 18 -0.758019D-02 -0.159494D-01 -0.756444D-02 0.419879D-02 -0.159206D-01 19 0.171915D-02 0.163823D-02 -0.310608D-02 -0.259071D-02 0.837916D-02 20 -0.337997D-03 0.726374D-03 -0.531230D-03 -0.103721D-03 0.237909D-02 21 -0.167789D-02 -0.244495D-03 0.756798D-02 0.420203D-02 -0.159277D-01 22 -0.171876D-02 0.163848D-02 -0.337666D-03 0.114995D-02 -0.727943D-03 23 -0.337539D-03 -0.726336D-03 -0.171899D-02 -0.887023D-03 0.164138D-02 24 0.167832D-02 -0.244619D-03 0.167880D-02 0.639843D-03 -0.244920D-03 25 -0.527200D-03 0.237080D-02 -0.338131D-03 -0.114981D-02 0.727931D-03 26 -0.311109D-02 0.839313D-02 0.171938D-02 -0.887266D-03 0.164117D-02 27 0.758172D-02 -0.159509D-01 -0.167842D-02 0.639866D-03 -0.244799D-03 28 -0.112741D-01 0.109086D-02 0.131289D-03 0.000000D+00 0.000000D+00 29 -0.109372D-01 -0.407334D-03 0.000000D+00 -0.168016D-02 -0.153283D-02 30 -0.109381D-02 0.392236D-02 0.000000D+00 0.153261D-02 0.517467D-03 16 17 18 19 20 16 0.303327D-01 17 0.925978D-04 0.303504D-01 18 0.365454D-02 0.366580D-02 0.317006D-01 19 -0.240954D-01 -0.158359D-02 -0.548056D-03 0.303358D-01 20 0.158044D-02 0.185480D-02 -0.104111D-02 -0.883577D-04 0.303595D-01 21 0.546277D-03 -0.104145D-02 0.404676D-02 -0.364953D-02 0.365422D-02 22 -0.705341D-03 -0.857098D-03 0.109721D-02 0.185589D-02 -0.158566D-02 23 -0.857032D-03 -0.705051D-03 0.109512D-02 0.158319D-02 -0.241091D-01 24 -0.109752D-02 -0.109529D-02 0.537629D-03 0.104214D-02 0.543915D-03 25 0.185544D-02 0.158295D-02 -0.104213D-02 -0.704485D-03 0.856336D-03 26 -0.158614D-02 -0.241005D-01 -0.546937D-03 0.856459D-03 -0.704251D-03 27 -0.104249D-02 0.544485D-03 0.404836D-02 0.109781D-02 -0.109570D-02 28 -0.337859D-03 -0.171890D-02 -0.167867D-02 -0.338321D-03 0.171939D-02 29 0.114990D-02 -0.887275D-03 -0.640012D-03 -0.114971D-02 -0.887389D-03 30 0.727688D-03 -0.164141D-02 -0.244651D-03 -0.727760D-03 -0.164122D-02 21 22 23 24 25 21 0.317144D-01 22 0.104235D-02 0.303373D-01 23 -0.547591D-03 0.896774D-04 0.303580D-01 24 0.404905D-02 -0.365655D-02 -0.366431D-02 0.317024D-01 25 -0.109788D-02 -0.241003D-01 -0.158301D-02 0.545826D-03 0.303378D-01 26 0.109567D-02 0.158111D-02 0.185484D-02 0.104099D-02 -0.883558D-04 27 0.539043D-03 -0.548771D-03 0.104120D-02 0.404695D-02 0.364768D-02 28 0.167831D-02 -0.310714D-02 0.529683D-03 0.756768D-02 -0.310382D-02 29 -0.639887D-03 0.258944D-02 -0.102875D-03 -0.419954D-02 -0.258864D-02 30 -0.244620D-03 0.837885D-02 -0.237664D-02 -0.159256D-01 -0.837441D-02 26 27 28 29 30 26 0.303523D-01 27 -0.366048D-02 0.317097D-01 28 -0.529525D-03 -0.756317D-02 0.298491D-01 29 -0.103337D-03 -0.419877D-02 0.349610D-05 0.303294D-01 30 -0.237627D-02 -0.159218D-01 -0.327541D-05 0.511034D-02 0.318200D-01 Leave Link 716 at Tue Jul 29 23:08:42 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 D2Numr ... symmetry will not be used. Leave Link 106 at Tue Jul 29 23:08:57 2008, MaxMem= 1009254400 cpu: 10.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337961051 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 23:09:09 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Jul 29 23:09:40 2008, MaxMem= 1009254400 cpu: 66.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 23:09:53 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. Leave Link 401 at Tue Jul 29 23:10:09 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819058 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819058 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821798 Delta-E= -0.000000027398 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821798 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.937D+00 Coeff: 0.628D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=1.86D-05 DE=-2.74D-08 OVMax= 5.07D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821763 Delta-E= 0.000000000351 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821798 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.599D+00 0.417D+00 Coeff: -0.162D-01 0.599D+00 0.417D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=7.65D-06 DE= 3.51D-10 OVMax= 3.01D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821990 Delta-E= -0.000000002271 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821990 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.209D+00 0.269D+00 0.534D+00 Coeff: -0.124D-01 0.209D+00 0.269D+00 0.534D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.94D-06 DE=-2.27D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822033 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822033 IErMin= 5 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-03-0.847D-01 0.264D-02 0.282D+00 0.799D+00 Coeff: 0.847D-03-0.847D-01 0.264D-02 0.282D+00 0.799D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=2.38D-06 DE=-4.30D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822036 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822036 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.850D-01-0.348D-01 0.101D+00 0.450D+00 0.566D+00 Coeff: 0.261D-02-0.850D-01-0.348D-01 0.101D+00 0.450D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=8.09D-07 DE=-3.41D-11 OVMax= 3.81D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822039 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822039 IErMin= 7 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.276D-01-0.142D-01 0.560D-02 0.625D-01 0.212D+00 Coeff-Com: 0.760D+00 Coeff: 0.116D-02-0.276D-01-0.142D-01 0.560D-02 0.625D-01 0.212D+00 Coeff: 0.760D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.92D-07 DE=-2.64D-11 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822036 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691822039 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.316D-03-0.150D-02-0.661D-02-0.363D-01 0.861D-02 Coeff-Com: 0.350D+00 0.686D+00 Coeff: 0.172D-03-0.316D-03-0.150D-02-0.661D-02-0.363D-01 0.861D-02 Coeff: 0.350D+00 0.686D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=9.17D-08 DE= 2.50D-11 OVMax= 5.06D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3408D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069521D+02 PE=-8.035206028241D+03 EE= 3.585431806963D+03 Leave Link 502 at Tue Jul 29 23:12:28 2008, MaxMem= 1009254400 cpu: 496.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206321D-01 Leave Link 801 at Tue Jul 29 23:12:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=3.12D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.57D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.67D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.94D+03 Max=6.53D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.34D+04 Max=1.98D+06 LinEq1: Iter= 13 NonCon= 21 RMS=6.84D+04 Max=7.35D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.44D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.39D+05 Max=3.92D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.44D+05 Max=7.07D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.00D+06 Max=2.31D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.37D+06 Max=9.61D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.60D+06 Max=8.09D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.67D+06 Max=1.83D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.08D+06 Max=1.46D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.50D+06 Max=2.44D+08 LinEq1: Iter= 23 NonCon= 19 RMS=2.77D+06 Max=1.90D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.60D+06 Max=3.30D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.04D+06 Max=5.22D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.01D+06 Max=1.61D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.88D+06 Max=1.80D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.34D+06 Max=1.62D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.20D+06 Max=1.06D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.22D+06 Max=9.23D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.40D+06 Max=1.50D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.32D+06 Max=7.58D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.64D+05 Max=3.95D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.10D+05 Max=3.30D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.93D+05 Max=1.16D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.52D+05 Max=1.85D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.03D+05 Max=8.77D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.37D+05 Max=7.68D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.25D+05 Max=4.17D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.01D+05 Max=5.17D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.67D+04 Max=2.64D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.19D+04 Max=3.03D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.16D+04 Max=2.10D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.16D+04 Max=8.64D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.82D+04 Max=5.67D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.27D+04 Max=3.34D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.16D+04 Max=7.41D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.67D+03 Max=1.27D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.55D+03 Max=8.16D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.55D+02 Max=3.47D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.30D+02 Max=2.16D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.76D+02 Max=8.70D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.21D+02 Max=6.14D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.31D+02 Max=2.80D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.43D+01 Max=2.80D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.66D+01 Max=1.90D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.76D+01 Max=9.57D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.02D+01 Max=4.32D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.74D+00 Max=3.01D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.78D+00 Max=8.37D+01 LinEq1: Iter= 61 NonCon= 6 RMS=6.51D-01 Max=3.04D+01 LinEq1: Iter= 62 NonCon= 6 RMS=2.84D-01 Max=1.07D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.61D-01 Max=8.79D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.80D-02 Max=1.73D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.58D-02 Max=7.91D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.97D-03 Max=1.91D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.32D-03 Max=9.73D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.02D-03 Max=3.14D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.32D-04 Max=1.17D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.85D-04 Max=7.72D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.66D-05 Max=2.70D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.07D-05 Max=1.10D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.94D-06 Max=3.20D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.23D-06 Max=7.49D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.91D-07 Max=2.97D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.06D-07 Max=7.83D-06 LinEq1: Iter= 77 NonCon= 3 RMS=7.34D-08 Max=3.62D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.74D-08 Max=9.56D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.92D-09 Max=3.54D-07 LinEq1: Iter= 80 NonCon= 2 RMS=4.65D-09 Max=1.87D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.46D-09 Max=7.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.758112D-02 0.348729D+03 3 -0.307124D-01 -0.438856D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967274D-02 0.387450D+03 3 -0.440321D-01 -0.660373D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114955D-01 0.414898D+03 3 -0.598619D-01 -0.920957D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.163228D-01 0.467292D+03 3 -0.458478D+00 -0.696834D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738556D+03 2 -0.440287D+00 0.730941D+03 3 0.155595D+01 -0.487119D+00 -0.191030D+06 Isotropic polarizability for W= 0.123144 -63186.68 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304996D+03 2 0.576821D+01 0.411084D+03 3 -0.551709D+00 0.112745D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152697D+05 2 0.165251D+02 0.156266D+05 3 0.325582D+02 -0.103865D+01 0.416023D+04 Isotropic polarizability for W= 0.154452 11685.51 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758112D-02-0.307124D-01 2 0.758112D-02 0.348729D+03-0.438856D-02 3-0.307124D-01-0.438856D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967274D-02-0.440321D-01 2 0.967274D-02 0.387450D+03-0.660373D-02 3-0.440321D-01-0.660373D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114955D-01-0.598619D-01 2 0.114955D-01 0.414898D+03-0.920957D-02 3-0.598619D-01-0.920957D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163228D-01-0.458478D+00 2 0.163228D-01 0.467292D+03-0.696834D-01 3-0.458478D+00-0.696834D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738556D+03-0.440287D+00 0.155595D+01 2-0.440287D+00 0.730941D+03-0.487119D+00 3 0.155595D+01-0.487119D+00-0.191030D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304996D+03 0.576821D+01-0.551709D+00 2 0.576821D+01 0.411084D+03 0.112745D+00 3-0.551709D+00 0.112745D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152697D+05 0.165251D+02 0.325582D+02 2 0.165251D+02 0.156266D+05-0.103865D+01 3 0.325582D+02-0.103865D+01 0.416023D+04 Leave Link 1002 at Wed Jul 30 01:49:31 2008, MaxMem= 1009254400 cpu: 36627.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003162 -0.003136 -0.003245 0.080645 2 Ag -0.005373 18.912649 0.080574 0.080662 0.080736 -0.003245 3 Ag -0.003162 0.080574 18.607820 0.011271 0.048193 0.011458 4 Ag -0.003136 0.080662 0.011271 18.607644 0.048105 0.064511 5 Ag -0.003245 0.080736 0.048193 0.048105 18.608570 0.064933 6 Ag 0.080645 -0.003245 0.011458 0.064511 0.064933 18.608269 7 Ag 0.080597 -0.003192 0.064485 0.011457 0.064855 0.047955 8 Ag 0.080599 -0.003204 0.064526 0.011463 0.011508 0.011523 9 Ag 0.080627 -0.003237 0.011452 0.064470 0.011513 0.048240 10 Ag -0.003242 0.080747 0.048165 0.048127 0.011630 0.011520 7 8 9 10 1 Ag 0.080597 0.080599 0.080627 -0.003242 2 Ag -0.003192 -0.003204 -0.003237 0.080747 3 Ag 0.064485 0.064526 0.011452 0.048165 4 Ag 0.011457 0.011463 0.064470 0.048127 5 Ag 0.064855 0.011508 0.011513 0.011630 6 Ag 0.047955 0.011523 0.048240 0.011520 7 Ag 18.608136 0.048112 0.011485 0.011503 8 Ag 0.048112 18.608240 0.047960 0.064897 9 Ag 0.011485 0.047960 18.608186 0.064892 10 Ag 0.011503 0.064897 0.064892 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055217 4 Ag 0.055426 5 Ag 0.053202 6 Ag 0.054192 7 Ag 0.054606 8 Ag 0.054376 9 Ag 0.054413 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055217 4 Ag 0.055426 5 Ag 0.053202 6 Ag 0.054192 7 Ag 0.054606 8 Ag 0.054376 9 Ag 0.054413 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.0000 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0258 YYY= -0.0152 ZZZ= -1991.3289 XYY= -0.0102 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.0314 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5345 YYYY= -2146.3423 ZZZZ=-17541.8592 XXXY= -0.0497 XXXZ= 0.1427 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.4289 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8193 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= 0.0446 ZZXY= -0.0108 N-N= 2.451833796105D+03 E-N=-8.035206028354D+03 KE= 5.398935069521D+02 Exact polarizability: 348.583 0.008 348.729 -0.031 -0.004 563.940 Approx polarizability: 935.699 0.022 936.150 -0.031 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 01:49:43 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Leave Link 106 at Wed Jul 30 01:49:59 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338016078 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:50:11 2008, MaxMem= 1009254400 cpu: 0.4 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 01:50:36 2008, MaxMem= 1009254400 cpu: 55.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 01:50:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 01:51:01 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819131 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819131 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821867 Delta-E= -0.000000027359 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821867 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-01 0.937D+00 Coeff: 0.625D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=1.86D-05 DE=-2.74D-08 OVMax= 5.07D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821838 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821867 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.599D+00 0.417D+00 Coeff: -0.162D-01 0.599D+00 0.417D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=7.64D-06 DE= 2.87D-10 OVMax= 3.00D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691822059 Delta-E= -0.000000002208 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691822059 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.209D+00 0.270D+00 0.533D+00 Coeff: -0.124D-01 0.209D+00 0.270D+00 0.533D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.94D-06 DE=-2.21D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822099 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822099 IErMin= 5 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.847D-01 0.277D-02 0.282D+00 0.799D+00 Coeff: 0.848D-03-0.847D-01 0.277D-02 0.282D+00 0.799D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=2.38D-06 DE=-4.02D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822106 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822106 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.850D-01-0.348D-01 0.101D+00 0.450D+00 0.566D+00 Coeff: 0.261D-02-0.850D-01-0.348D-01 0.101D+00 0.450D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=8.08D-07 DE=-6.87D-11 OVMax= 3.81D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822108 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822108 IErMin= 7 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.276D-01-0.142D-01 0.562D-02 0.625D-01 0.212D+00 Coeff-Com: 0.760D+00 Coeff: 0.116D-02-0.276D-01-0.142D-01 0.562D-02 0.625D-01 0.212D+00 Coeff: 0.760D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.92D-07 DE=-1.77D-11 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822111 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691822111 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.305D-03-0.150D-02-0.662D-02-0.363D-01 0.856D-02 Coeff-Com: 0.350D+00 0.686D+00 Coeff: 0.172D-03-0.305D-03-0.150D-02-0.662D-02-0.363D-01 0.856D-02 Coeff: 0.350D+00 0.686D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=9.13D-08 DE=-2.73D-11 OVMax= 5.06D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3402D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069570D+02 PE=-8.035206039165D+03 EE= 3.585431812379D+03 Leave Link 502 at Wed Jul 30 01:53:20 2008, MaxMem= 1009254400 cpu: 497.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206321D-01 Leave Link 801 at Wed Jul 30 01:53:31 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.65D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.22D+03 Max=7.17D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.35D+04 Max=2.00D+06 LinEq1: Iter= 13 NonCon= 21 RMS=6.82D+04 Max=7.38D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.44D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.38D+05 Max=3.92D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.19D+05 Max=7.00D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.90D+06 Max=2.30D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.58D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.71D+06 Max=1.07D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.38D+06 Max=2.85D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.48D+06 Max=1.62D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.43D+06 Max=1.24D+08 LinEq1: Iter= 23 NonCon= 19 RMS=2.85D+06 Max=3.06D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.02D+06 Max=4.17D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.85D+06 Max=8.73D+07 LinEq1: Iter= 26 NonCon= 18 RMS=2.56D+06 Max=1.99D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.62D+06 Max=1.58D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.05D+06 Max=1.28D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.08D+06 Max=9.76D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.03D+06 Max=7.55D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.13D+06 Max=1.52D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.29D+06 Max=6.62D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.39D+05 Max=3.12D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.14D+05 Max=3.24D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.92D+05 Max=1.08D+07 LinEq1: Iter= 36 NonCon= 18 RMS=1.91D+05 Max=1.06D+07 LinEq1: Iter= 37 NonCon= 15 RMS=1.74D+05 Max=8.81D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.46D+05 Max=8.72D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.30D+05 Max=6.20D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.04D+04 Max=5.02D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.15D+04 Max=2.22D+06 LinEq1: Iter= 42 NonCon= 12 RMS=3.97D+04 Max=2.42D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.06D+04 Max=1.89D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.12D+04 Max=8.26D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.69D+04 Max=5.42D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.23D+04 Max=3.24D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.04D+04 Max=6.22D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.58D+03 Max=1.26D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.46D+03 Max=7.28D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.46D+02 Max=3.32D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.10D+02 Max=1.85D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.74D+02 Max=8.81D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.20D+02 Max=7.68D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.26D+02 Max=3.84D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.79D+01 Max=3.99D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.08D+01 Max=2.67D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.92D+01 Max=1.10D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.13D+01 Max=4.17D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.87D+00 Max=3.28D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.81D+00 Max=6.98D+01 LinEq1: Iter= 61 NonCon= 6 RMS=7.07D-01 Max=3.35D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.78D-01 Max=1.90D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.56D-01 Max=8.67D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.79D-02 Max=1.57D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.21D-02 Max=7.09D-01 LinEq1: Iter= 66 NonCon= 6 RMS=4.91D-03 Max=1.96D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.07D-03 Max=8.17D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.11D-04 Max=3.05D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.26D-04 Max=8.05D-03 LinEq1: Iter= 70 NonCon= 6 RMS=1.01D-04 Max=2.99D-03 LinEq1: Iter= 71 NonCon= 5 RMS=4.14D-05 Max=1.62D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.43D-05 Max=6.05D-04 LinEq1: Iter= 73 NonCon= 3 RMS=4.82D-06 Max=1.91D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.69D-06 Max=5.21D-05 LinEq1: Iter= 75 NonCon= 3 RMS=5.70D-07 Max=2.37D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.72D-07 Max=8.40D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.99D-08 Max=3.29D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.72D-08 Max=8.65D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.74D-09 Max=3.93D-07 LinEq1: Iter= 80 NonCon= 2 RMS=4.83D-09 Max=2.27D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.61D-09 Max=8.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.757915D-02 0.348729D+03 3 0.307897D-01 -0.439128D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967043D-02 0.387450D+03 3 0.427489D-01 -0.660702D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114920D-01 0.414898D+03 3 0.554550D-01 -0.921296D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.162924D-01 0.467292D+03 3 0.268017D+00 -0.696246D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738551D+03 2 -0.440339D+00 0.730941D+03 3 -0.312329D+02 -0.639084D+00 -0.191035D+06 Isotropic polarizability for W= 0.123144 -63188.65 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304999D+03 2 0.576767D+01 0.411085D+03 3 0.587633D+00 0.101811D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152696D+05 2 0.165419D+02 0.156266D+05 3 -0.255696D+02 -0.110276D+01 0.416020D+04 Isotropic polarizability for W= 0.154452 11685.47 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.757915D-02 0.307897D-01 2 0.757915D-02 0.348729D+03-0.439128D-02 3 0.307897D-01-0.439128D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967043D-02 0.427489D-01 2 0.967043D-02 0.387450D+03-0.660702D-02 3 0.427489D-01-0.660702D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114920D-01 0.554550D-01 2 0.114920D-01 0.414898D+03-0.921296D-02 3 0.554550D-01-0.921296D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.162924D-01 0.268017D+00 2 0.162924D-01 0.467292D+03-0.696246D-01 3 0.268017D+00-0.696246D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738551D+03-0.440339D+00-0.312329D+02 2-0.440339D+00 0.730941D+03-0.639084D+00 3-0.312329D+02-0.639084D+00-0.191035D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304999D+03 0.576767D+01 0.587633D+00 2 0.576767D+01 0.411085D+03 0.101811D+00 3 0.587633D+00 0.101811D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152696D+05 0.165419D+02-0.255696D+02 2 0.165419D+02 0.156266D+05-0.110276D+01 3-0.255696D+02-0.110276D+01 0.416020D+04 Leave Link 1002 at Wed Jul 30 04:28:07 2008, MaxMem= 1009254400 cpu: 36321.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003142 -0.003156 -0.003245 0.080616 2 Ag -0.005373 18.912649 0.080675 0.080561 0.080736 -0.003206 3 Ag -0.003142 0.080675 18.607643 0.011271 0.048139 0.011466 4 Ag -0.003156 0.080561 0.011271 18.607822 0.048160 0.064522 5 Ag -0.003245 0.080736 0.048139 0.048160 18.608570 0.064905 6 Ag 0.080616 -0.003206 0.011466 0.064522 0.064905 18.608229 7 Ag 0.080626 -0.003232 0.064474 0.011450 0.064883 0.047955 8 Ag 0.080628 -0.003243 0.064515 0.011455 0.011517 0.011523 9 Ag 0.080599 -0.003198 0.011459 0.064482 0.011503 0.048125 10 Ag -0.003242 0.080747 0.048111 0.048182 0.011630 0.011510 7 8 9 10 1 Ag 0.080626 0.080628 0.080599 -0.003242 2 Ag -0.003232 -0.003243 -0.003198 0.080747 3 Ag 0.064474 0.064515 0.011459 0.048111 4 Ag 0.011450 0.011455 0.064482 0.048182 5 Ag 0.064883 0.011517 0.011503 0.011630 6 Ag 0.047955 0.011523 0.048125 0.011510 7 Ag 18.608176 0.048228 0.011485 0.011513 8 Ag 0.048228 18.608280 0.047960 0.064925 9 Ag 0.011485 0.047960 18.608146 0.064864 10 Ag 0.011513 0.064925 0.064864 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055390 4 Ag 0.055252 5 Ag 0.053202 6 Ag 0.054355 7 Ag 0.054443 8 Ag 0.054212 9 Ag 0.054576 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055390 4 Ag 0.055252 5 Ag 0.053202 6 Ag 0.054355 7 Ag 0.054443 8 Ag 0.054212 9 Ag 0.054576 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0000 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= -0.0030 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= -0.0030 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1064 YYY= -0.0152 ZZZ= -1991.3289 XYY= 0.0348 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.0104 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5345 YYYY= -2146.3423 ZZZZ=-17541.8592 XXXY= -0.0497 XXXZ= 0.1110 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= -0.1028 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= 0.0328 ZZXY= -0.0108 N-N= 2.451833801608D+03 E-N=-8.035206039285D+03 KE= 5.398935069570D+02 Exact polarizability: 348.583 0.008 348.729 0.031 -0.004 563.940 Approx polarizability: 935.699 0.022 936.150 0.047 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 04:28:22 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 30 04:28:37 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337948165 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 04:28:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 04:29:12 2008, MaxMem= 1009254400 cpu: 48.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 04:29:27 2008, MaxMem= 1009254400 cpu: 6.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 04:29:45 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819115 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819115 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821854 Delta-E= -0.000000027389 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821854 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-01 0.937D+00 Coeff: 0.625D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=1.86D-05 DE=-2.74D-08 OVMax= 5.08D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821828 Delta-E= 0.000000000261 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821854 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.599D+00 0.417D+00 Coeff: -0.162D-01 0.599D+00 0.417D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=7.64D-06 DE= 2.61D-10 OVMax= 2.99D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691822044 Delta-E= -0.000000002155 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691822044 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.209D+00 0.270D+00 0.533D+00 Coeff: -0.124D-01 0.209D+00 0.270D+00 0.533D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.95D-06 DE=-2.15D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822088 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822088 IErMin= 5 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.848D-01 0.279D-02 0.282D+00 0.799D+00 Coeff: 0.851D-03-0.848D-01 0.279D-02 0.282D+00 0.799D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=2.38D-06 DE=-4.42D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822096 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822096 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.852D-01-0.349D-01 0.101D+00 0.450D+00 0.566D+00 Coeff: 0.262D-02-0.852D-01-0.349D-01 0.101D+00 0.450D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=8.11D-07 DE=-7.82D-11 OVMax= 3.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822096 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822096 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.559D-02 0.624D-01 0.212D+00 Coeff-Com: 0.760D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.559D-02 0.624D-01 0.212D+00 Coeff: 0.760D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.93D-07 DE=-4.09D-12 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822096 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691822096 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.306D-03-0.151D-02-0.664D-02-0.363D-01 0.865D-02 Coeff-Com: 0.350D+00 0.686D+00 Coeff: 0.172D-03-0.306D-03-0.151D-02-0.664D-02-0.363D-01 0.865D-02 Coeff: 0.350D+00 0.686D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=9.16D-08 DE=-2.27D-12 OVMax= 5.07D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3409D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069480D+02 PE=-8.035206025652D+03 EE= 3.585431805667D+03 Leave Link 502 at Wed Jul 30 04:32:00 2008, MaxMem= 1009254400 cpu: 488.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206320D-01 Leave Link 801 at Wed Jul 30 04:32:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.66D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=3.71D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.08D+04 Max=9.15D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.74D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.31D+04 Max=8.16D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.89D+05 Max=1.51D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.42D+05 Max=4.28D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.53D+05 Max=6.77D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.96D+06 Max=2.39D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.78D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.64D+06 Max=8.17D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.87D+06 Max=1.74D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.29D+06 Max=1.39D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.59D+06 Max=1.22D+08 LinEq1: Iter= 23 NonCon= 19 RMS=3.09D+06 Max=2.71D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.36D+06 Max=4.32D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.56D+06 Max=3.02D+08 LinEq1: Iter= 26 NonCon= 18 RMS=5.13D+06 Max=3.83D+08 LinEq1: Iter= 27 NonCon= 18 RMS=2.06D+06 Max=2.01D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.36D+06 Max=1.33D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.59D+06 Max=1.92D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.82D+06 Max=1.20D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.01D+06 Max=2.03D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.36D+06 Max=6.38D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.91D+05 Max=3.09D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.72D+05 Max=3.16D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.23D+05 Max=1.43D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.45D+05 Max=1.58D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.51D+05 Max=1.21D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.89D+05 Max=8.74D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.73D+05 Max=7.30D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.14D+05 Max=5.04D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.71D+04 Max=4.57D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.31D+04 Max=3.00D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.30D+04 Max=2.24D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.06D+04 Max=8.25D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.73D+04 Max=6.46D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.23D+04 Max=3.17D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.08D+04 Max=6.24D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.77D+03 Max=1.24D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.57D+03 Max=8.03D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.61D+02 Max=3.30D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.29D+02 Max=2.45D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.03D+02 Max=7.97D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.26D+02 Max=5.73D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.38D+02 Max=3.24D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.57D+01 Max=3.20D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.83D+01 Max=2.26D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.78D+01 Max=1.03D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.06D+01 Max=4.62D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.81D+00 Max=3.02D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.79D+00 Max=8.19D+01 LinEq1: Iter= 61 NonCon= 6 RMS=6.45D-01 Max=2.99D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.16D-01 Max=2.07D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.52D-01 Max=8.53D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.83D-02 Max=1.60D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.53D-02 Max=9.18D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.66D-03 Max=1.90D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.07D-03 Max=7.69D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.96D-04 Max=3.48D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.94D-04 Max=1.25D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.71D-04 Max=6.36D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.60D-05 Max=2.55D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.99D-05 Max=9.22D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.66D-06 Max=2.91D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.38D-06 Max=9.57D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.45D-07 Max=3.35D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.51D-07 Max=1.24D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.02D-07 Max=4.70D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.06D-08 Max=1.17D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.22D-08 Max=4.57D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.51D-09 Max=2.74D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.00D-09 Max=5.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.758085D-02 0.348729D+03 3 0.400109D-04 -0.351311D-01 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967259D-02 0.387450D+03 3 -0.639916D-03 -0.500082D-01 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114955D-01 0.414898D+03 3 -0.220175D-02 -0.668593D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.163308D-01 0.467293D+03 3 -0.952596D-01 -0.432374D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738555D+03 2 -0.438985D+00 0.730940D+03 3 -0.147601D+02 0.170440D+02 -0.191029D+06 Isotropic polarizability for W= 0.123144 -63186.44 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304998D+03 2 0.576737D+01 0.411086D+03 3 0.236030D-01 -0.380656D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.165589D+02 0.156268D+05 3 0.352611D+01 0.286348D+02 0.416022D+04 Isotropic polarizability for W= 0.154452 11685.48 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758085D-02 0.400109D-04 2 0.758085D-02 0.348729D+03-0.351311D-01 3 0.400109D-04-0.351311D-01 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967259D-02-0.639916D-03 2 0.967259D-02 0.387450D+03-0.500082D-01 3-0.639916D-03-0.500082D-01 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114955D-01-0.220175D-02 2 0.114955D-01 0.414898D+03-0.668593D-01 3-0.220175D-02-0.668593D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163308D-01-0.952596D-01 2 0.163308D-01 0.467293D+03-0.432374D+00 3-0.952596D-01-0.432374D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.438985D+00-0.147601D+02 2-0.438985D+00 0.730940D+03 0.170440D+02 3-0.147601D+02 0.170440D+02-0.191029D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304998D+03 0.576737D+01 0.236030D-01 2 0.576737D+01 0.411086D+03-0.380656D+00 3 0.236030D-01-0.380656D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165589D+02 0.352611D+01 2 0.165589D+02 0.156268D+05 0.286348D+02 3 0.352611D+01 0.286348D+02 0.416022D+04 Leave Link 1002 at Wed Jul 30 07:06:57 2008, MaxMem= 1009254400 cpu: 36292.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003235 0.080645 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080787 -0.003245 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048139 0.011467 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048105 0.064531 5 Ag -0.003235 0.080787 0.048139 0.048105 18.608481 0.064914 6 Ag 0.080645 -0.003245 0.011467 0.064531 0.064914 18.608269 7 Ag 0.080626 -0.003231 0.064493 0.011458 0.064864 0.048013 8 Ag 0.080599 -0.003204 0.064506 0.011454 0.011516 0.011523 9 Ag 0.080599 -0.003198 0.011451 0.064462 0.011512 0.048182 10 Ag -0.003252 0.080697 0.048165 0.048181 0.011630 0.011511 7 8 9 10 1 Ag 0.080626 0.080599 0.080599 -0.003252 2 Ag -0.003231 -0.003204 -0.003198 0.080697 3 Ag 0.064493 0.064506 0.011451 0.048165 4 Ag 0.011458 0.011454 0.064462 0.048181 5 Ag 0.064864 0.011516 0.011512 0.011630 6 Ag 0.048013 0.011523 0.048182 0.011511 7 Ag 18.608176 0.048170 0.011485 0.011504 8 Ag 0.048170 18.608240 0.047903 0.064916 9 Ag 0.011485 0.047903 18.608146 0.064883 10 Ag 0.011504 0.064916 0.064883 18.608643 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053288 6 Ag 0.054192 7 Ag 0.054443 8 Ag 0.054376 9 Ag 0.054576 10 Ag 0.053121 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053288 6 Ag 0.054192 7 Ag 0.054443 8 Ag 0.054376 9 Ag 0.054576 10 Ag 0.053121 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0010 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0011 YZ= 0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0011 YZ= 0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0814 ZZZ= -1991.3289 XYY= 0.0123 XXY= -0.0279 XXZ= -626.9003 XZZ= 0.0209 YZZ= 0.0053 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3425 ZZZZ=-17541.8592 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0182 ZZZX= 0.1631 ZZZY= 0.2266 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4762 XXYZ= -0.0067 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451833794816D+03 E-N=-8.035206025761D+03 KE= 5.398935069480D+02 Exact polarizability: 348.583 0.008 348.729 0.000 -0.035 563.940 Approx polarizability: 935.699 0.022 936.150 0.008 -0.0521491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 07:07:09 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 30 07:07:22 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338028978 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:07:35 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 07:07:58 2008, MaxMem= 1009254400 cpu: 46.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:08:09 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. Leave Link 401 at Wed Jul 30 07:08:25 2008, MaxMem= 1009254400 cpu: 11.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819074 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819074 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821812 Delta-E= -0.000000027382 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821812 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-01 0.937D+00 Coeff: 0.629D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=1.86D-05 DE=-2.74D-08 OVMax= 5.09D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821779 Delta-E= 0.000000000326 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821812 IErMin= 2 ErrMin= 1.65D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 8.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.600D+00 0.417D+00 Coeff: -0.162D-01 0.600D+00 0.417D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=7.66D-06 DE= 3.26D-10 OVMax= 3.01D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691822002 Delta-E= -0.000000002227 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691822002 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.209D+00 0.269D+00 0.534D+00 Coeff: -0.124D-01 0.209D+00 0.269D+00 0.534D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.95D-06 DE=-2.23D-09 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822045 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822045 IErMin= 5 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-03-0.848D-01 0.253D-02 0.282D+00 0.800D+00 Coeff: 0.851D-03-0.848D-01 0.253D-02 0.282D+00 0.800D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=2.38D-06 DE=-4.30D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822052 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822052 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.852D-01-0.349D-01 0.101D+00 0.450D+00 0.566D+00 Coeff: 0.262D-02-0.852D-01-0.349D-01 0.101D+00 0.450D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=8.11D-07 DE=-6.41D-11 OVMax= 3.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822051 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691822052 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.555D-02 0.624D-01 0.212D+00 Coeff-Com: 0.760D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.555D-02 0.624D-01 0.212D+00 Coeff: 0.760D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.93D-07 DE= 6.82D-12 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822051 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691822052 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.303D-03-0.150D-02-0.663D-02-0.363D-01 0.862D-02 Coeff-Com: 0.350D+00 0.686D+00 Coeff: 0.172D-03-0.303D-03-0.150D-02-0.663D-02-0.363D-01 0.862D-02 Coeff: 0.350D+00 0.686D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=9.15D-08 DE=-5.91D-12 OVMax= 5.07D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3407D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069610D+02 PE=-8.035206041757D+03 EE= 3.585431813677D+03 Leave Link 502 at Wed Jul 30 07:10:38 2008, MaxMem= 1009254400 cpu: 481.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206324D-01 Leave Link 801 at Wed Jul 30 07:10:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.65D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=3.58D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.08D+04 Max=9.11D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.73D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.31D+04 Max=8.18D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.89D+05 Max=1.51D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.42D+05 Max=4.28D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.40D+05 Max=6.70D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.90D+06 Max=2.38D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.76D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.63D+06 Max=8.11D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.80D+06 Max=1.81D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.23D+06 Max=1.34D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.50D+06 Max=1.15D+08 LinEq1: Iter= 23 NonCon= 19 RMS=3.05D+06 Max=2.63D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.28D+06 Max=4.31D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.48D+06 Max=2.90D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.99D+06 Max=2.47D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.63D+06 Max=1.53D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.05D+06 Max=1.59D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.43D+06 Max=1.64D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.61D+06 Max=1.25D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.73D+06 Max=1.55D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.37D+06 Max=6.60D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.67D+05 Max=2.91D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.69D+05 Max=3.47D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.15D+05 Max=1.37D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.28D+05 Max=1.20D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.21D+05 Max=1.04D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.64D+05 Max=7.40D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.33D+05 Max=5.88D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.02D+05 Max=4.95D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.42D+04 Max=4.01D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.24D+04 Max=2.81D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.26D+04 Max=2.16D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.04D+04 Max=8.06D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.72D+04 Max=5.84D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.23D+04 Max=3.25D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.07D+04 Max=6.10D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.77D+03 Max=1.24D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.53D+03 Max=7.76D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.52D+02 Max=3.26D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.19D+02 Max=2.31D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.85D+02 Max=7.99D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.24D+02 Max=7.53D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.36D+02 Max=4.35D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.92D+01 Max=3.82D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.23D+01 Max=2.87D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.93D+01 Max=1.14D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.14D+01 Max=4.33D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.95D+00 Max=3.12D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.82D+00 Max=7.55D+01 LinEq1: Iter= 61 NonCon= 6 RMS=6.93D-01 Max=2.81D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.89D-01 Max=1.94D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.63D-01 Max=8.47D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.84D-02 Max=1.60D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.52D-02 Max=9.39D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.58D-03 Max=2.20D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.07D-03 Max=7.81D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.90D-04 Max=3.53D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.98D-04 Max=1.19D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.68D-04 Max=8.79D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.88D-05 Max=3.21D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.17D-05 Max=1.16D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.06D-06 Max=3.01D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.50D-06 Max=9.90D-05 LinEq1: Iter= 75 NonCon= 3 RMS=8.02D-07 Max=3.89D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.65D-07 Max=1.31D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.04D-07 Max=4.80D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.12D-08 Max=1.18D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.23D-08 Max=4.53D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.56D-09 Max=2.76D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.03D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.757943D-02 0.348729D+03 3 0.372797D-04 0.263512D-01 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967058D-02 0.387450D+03 3 -0.643211D-03 0.367974D-01 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114920D-01 0.414898D+03 3 -0.220515D-02 0.484368D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.162844D-01 0.467292D+03 3 -0.952011D-01 0.293066D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738555D+03 2 -0.441644D+00 0.730939D+03 3 -0.149164D+02 -0.181709D+02 -0.191036D+06 Isotropic polarizability for W= 0.123144 -63188.96 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304995D+03 2 0.576851D+01 0.411083D+03 3 0.123218D-01 0.595214D+00 -0.680199D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.165082D+02 0.156268D+05 3 0.346233D+01 -0.307763D+02 0.416021D+04 Isotropic polarizability for W= 0.154452 11685.50 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.757943D-02 0.372797D-04 2 0.757943D-02 0.348729D+03 0.263512D-01 3 0.372797D-04 0.263512D-01 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967058D-02-0.643211D-03 2 0.967058D-02 0.387450D+03 0.367974D-01 3-0.643211D-03 0.367974D-01 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114920D-01-0.220515D-02 2 0.114920D-01 0.414898D+03 0.484368D-01 3-0.220515D-02 0.484368D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.162844D-01-0.952011D-01 2 0.162844D-01 0.467292D+03 0.293066D+00 3-0.952011D-01 0.293066D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.441644D+00-0.149164D+02 2-0.441644D+00 0.730939D+03-0.181709D+02 3-0.149164D+02-0.181709D+02-0.191036D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304995D+03 0.576851D+01 0.123218D-01 2 0.576851D+01 0.411083D+03 0.595214D+00 3 0.123218D-01 0.595214D+00-0.680199D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165082D+02 0.346233D+01 2 0.165082D+02 0.156268D+05-0.307763D+02 3 0.346233D+01-0.307763D+02 0.416021D+04 Leave Link 1002 at Wed Jul 30 09:46:14 2008, MaxMem= 1009254400 cpu: 36311.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003255 0.080616 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080686 -0.003206 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048193 0.011457 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048160 0.064503 5 Ag -0.003255 0.080686 0.048193 0.048160 18.608659 0.064924 6 Ag 0.080616 -0.003206 0.011457 0.064503 0.064924 18.608229 7 Ag 0.080597 -0.003192 0.064466 0.011449 0.064875 0.047898 8 Ag 0.080628 -0.003243 0.064534 0.011464 0.011509 0.011523 9 Ag 0.080627 -0.003237 0.011460 0.064490 0.011504 0.048182 10 Ag -0.003232 0.080798 0.048111 0.048127 0.011630 0.011519 7 8 9 10 1 Ag 0.080597 0.080628 0.080627 -0.003232 2 Ag -0.003192 -0.003243 -0.003237 0.080798 3 Ag 0.064466 0.064534 0.011460 0.048111 4 Ag 0.011449 0.011464 0.064490 0.048127 5 Ag 0.064875 0.011509 0.011504 0.011630 6 Ag 0.047898 0.011523 0.048182 0.011519 7 Ag 18.608136 0.048170 0.011485 0.011512 8 Ag 0.048170 18.608280 0.048018 0.064905 9 Ag 0.011485 0.048018 18.608186 0.064872 10 Ag 0.011512 0.064905 0.064872 18.608465 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053115 6 Ag 0.054355 7 Ag 0.054606 8 Ag 0.054212 9 Ag 0.054413 10 Ag 0.053295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053115 6 Ag 0.054355 7 Ag 0.054606 8 Ag 0.054212 9 Ag 0.054413 10 Ag 0.053295 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0010 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0011 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0011 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0509 ZZZ= -1991.3289 XYY= 0.0123 XXY= 0.0170 XXZ= -626.9003 XZZ= 0.0209 YZZ= -0.0157 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3424 ZZZZ=-17541.8591 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0497 ZZZX= 0.1631 ZZZY= -0.3052 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4762 XXYZ= -0.0186 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451833802898D+03 E-N=-8.035206041881D+03 KE= 5.398935069610D+02 Exact polarizability: 348.583 0.008 348.729 0.000 0.026 563.940 Approx polarizability: 935.699 0.022 936.150 0.008 0.0261491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 09:46:28 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 2. Leave Link 106 at Wed Jul 30 09:46:40 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9295335057 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:46:58 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 09:47:24 2008, MaxMem= 1009254400 cpu: 54.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:47:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 09:47:50 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691824761 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691824761 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=6.40D-05 OVMax= 8.47D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691827761 Delta-E= -0.000000029996 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691827761 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00 0.882D+00 Coeff: 0.118D+00 0.882D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.81D-07 MaxDP=2.14D-05 DE=-3.00D-08 OVMax= 2.32D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691827784 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691827784 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.502D+00 0.502D+00 Coeff: -0.393D-02 0.502D+00 0.502D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=1.42D-05 DE=-2.37D-10 OVMax= 1.80D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691828060 Delta-E= -0.000000002756 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691828060 IErMin= 4 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.252D+00 0.287D+00 0.468D+00 Coeff: -0.705D-02 0.252D+00 0.287D+00 0.468D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.95D-06 DE=-2.76D-09 OVMax= 3.75D-06 Cycle 5 Pass 1 IDiag 1: E= -1458.04691828072 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691828072 IErMin= 5 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.953D-01 0.122D+00 0.254D+00 0.532D+00 Coeff: -0.365D-02 0.953D-01 0.122D+00 0.254D+00 0.532D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=2.08D-06 DE=-1.18D-10 OVMax= 3.10D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691828072 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691828072 IErMin= 6 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 8.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.101D-01 0.211D-01 0.635D-01 0.405D+00 0.502D+00 Coeff: -0.746D-03 0.101D-01 0.211D-01 0.635D-01 0.405D+00 0.502D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=1.16D-06 DE=-2.73D-12 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691828073 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691828073 IErMin= 7 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-04-0.988D-02-0.689D-02-0.391D-02 0.147D+00 0.317D+00 Coeff-Com: 0.556D+00 Coeff: 0.963D-04-0.988D-02-0.689D-02-0.391D-02 0.147D+00 0.317D+00 Coeff: 0.556D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=2.68D-07 DE=-1.09D-11 OVMax= 5.85D-07 SCF Done: E(RB+HF-LYP) = -1458.04691828 A.U. after 7 cycles Convg = 0.6404D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935081466D+02 PE=-8.035396607000D+03 EE= 3.585526647068D+03 Leave Link 502 at Wed Jul 30 09:49:51 2008, MaxMem= 1009254400 cpu: 439.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54194977D-01 Leave Link 801 at Wed Jul 30 09:50:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.25D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.36D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+02 Max=2.48D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.35D+02 Max=5.66D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.18D+03 Max=6.80D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.29D+03 Max=3.06D+05 LinEq1: Iter= 11 NonCon= 21 RMS=6.01D+03 Max=7.24D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.52D+04 Max=1.44D+06 LinEq1: Iter= 13 NonCon= 21 RMS=5.05D+04 Max=4.93D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.34D+05 Max=1.10D+07 LinEq1: Iter= 15 NonCon= 21 RMS=2.72D+05 Max=1.38D+07 LinEq1: Iter= 16 NonCon= 21 RMS=3.20D+05 Max=4.20D+07 LinEq1: Iter= 17 NonCon= 21 RMS=5.41D+05 Max=4.21D+07 LinEq1: Iter= 18 NonCon= 21 RMS=6.96D+05 Max=5.31D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.27D+06 Max=8.23D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.58D+06 Max=1.77D+08 LinEq1: Iter= 21 NonCon= 18 RMS=2.26D+06 Max=1.76D+08 LinEq1: Iter= 22 NonCon= 18 RMS=1.40D+06 Max=9.59D+07 LinEq1: Iter= 23 NonCon= 18 RMS=2.17D+06 Max=2.01D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.30D+06 Max=3.09D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.65D+06 Max=4.43D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.88D+06 Max=9.57D+07 LinEq1: Iter= 27 NonCon= 18 RMS=6.84D+05 Max=2.72D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.35D+05 Max=5.47D+07 LinEq1: Iter= 29 NonCon= 18 RMS=3.25D+05 Max=3.22D+07 LinEq1: Iter= 30 NonCon= 18 RMS=5.16D+05 Max=5.16D+07 LinEq1: Iter= 31 NonCon= 18 RMS=5.11D+05 Max=3.50D+07 LinEq1: Iter= 32 NonCon= 18 RMS=6.49D+05 Max=4.94D+07 LinEq1: Iter= 33 NonCon= 18 RMS=4.48D+05 Max=2.95D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.30D+05 Max=1.45D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.18D+05 Max=1.13D+07 LinEq1: Iter= 36 NonCon= 16 RMS=1.77D+05 Max=8.65D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.51D+05 Max=8.05D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.07D+05 Max=5.89D+06 LinEq1: Iter= 39 NonCon= 15 RMS=9.15D+04 Max=4.35D+06 LinEq1: Iter= 40 NonCon= 13 RMS=7.74D+04 Max=4.10D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.49D+04 Max=2.30D+06 LinEq1: Iter= 42 NonCon= 11 RMS=3.10D+04 Max=1.95D+06 LinEq1: Iter= 43 NonCon= 9 RMS=1.98D+04 Max=1.32D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.07D+04 Max=4.10D+05 LinEq1: Iter= 45 NonCon= 9 RMS=7.13D+03 Max=3.33D+05 LinEq1: Iter= 46 NonCon= 9 RMS=3.62D+03 Max=1.32D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.27D+03 Max=5.61D+04 LinEq1: Iter= 48 NonCon= 9 RMS=1.26D+03 Max=3.74D+04 LinEq1: Iter= 49 NonCon= 9 RMS=8.02D+02 Max=3.23D+04 LinEq1: Iter= 50 NonCon= 9 RMS=3.95D+02 Max=1.67D+04 LinEq1: Iter= 51 NonCon= 9 RMS=2.22D+02 Max=1.47D+04 LinEq1: Iter= 52 NonCon= 9 RMS=1.14D+02 Max=5.86D+03 LinEq1: Iter= 53 NonCon= 9 RMS=7.65D+01 Max=3.00D+03 LinEq1: Iter= 54 NonCon= 9 RMS=6.97D+01 Max=3.12D+03 LinEq1: Iter= 55 NonCon= 9 RMS=3.26D+01 Max=1.60D+03 LinEq1: Iter= 56 NonCon= 9 RMS=1.56D+01 Max=7.55D+02 LinEq1: Iter= 57 NonCon= 9 RMS=7.15D+00 Max=3.74D+02 LinEq1: Iter= 58 NonCon= 9 RMS=2.29D+00 Max=1.14D+02 LinEq1: Iter= 59 NonCon= 9 RMS=8.61D-01 Max=4.12D+01 LinEq1: Iter= 60 NonCon= 8 RMS=3.08D-01 Max=1.23D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.70D-01 Max=6.96D+00 LinEq1: Iter= 62 NonCon= 6 RMS=6.39D-02 Max=3.75D+00 LinEq1: Iter= 63 NonCon= 6 RMS=2.36D-02 Max=9.39D-01 LinEq1: Iter= 64 NonCon= 6 RMS=1.05D-02 Max=6.61D-01 LinEq1: Iter= 65 NonCon= 6 RMS=5.98D-03 Max=3.75D-01 LinEq1: Iter= 66 NonCon= 6 RMS=2.09D-03 Max=1.23D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.10D-03 Max=3.74D-02 LinEq1: Iter= 68 NonCon= 6 RMS=3.51D-04 Max=1.20D-02 LinEq1: Iter= 69 NonCon= 6 RMS=1.33D-04 Max=4.87D-03 LinEq1: Iter= 70 NonCon= 6 RMS=5.13D-05 Max=2.07D-03 LinEq1: Iter= 71 NonCon= 5 RMS=2.28D-05 Max=1.00D-03 LinEq1: Iter= 72 NonCon= 3 RMS=7.82D-06 Max=5.01D-04 LinEq1: Iter= 73 NonCon= 3 RMS=2.15D-06 Max=1.09D-04 LinEq1: Iter= 74 NonCon= 3 RMS=8.39D-07 Max=3.40D-05 LinEq1: Iter= 75 NonCon= 3 RMS=3.89D-07 Max=2.23D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.32D-07 Max=7.09D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.88D-08 Max=2.99D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.31D-08 Max=1.10D-06 LinEq1: Iter= 79 NonCon= 2 RMS=7.31D-09 Max=3.35D-07 LinEq1: Iter= 80 NonCon= 2 RMS=2.78D-09 Max=1.60D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.08D-09 Max=5.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348576D+03 2 0.758068D-02 0.348722D+03 3 0.403924D-04 -0.438718D-02 0.563841D+03 Isotropic polarizability for W= 0.000000 420.38 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387256D+03 2 0.967205D-02 0.387442D+03 3 -0.638072D-03 -0.660071D-02 0.692762D+03 Isotropic polarizability for W= 0.058042 489.15 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414669D+03 2 0.114943D-01 0.414890D+03 3 -0.219671D-02 -0.920352D-02 0.814812D+03 Isotropic polarizability for W= 0.072323 548.12 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466975D+03 2 0.163083D-01 0.467284D+03 3 -0.947841D-01 -0.693509D-01 0.228935D+04 Isotropic polarizability for W= 0.088645 1074.54 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738945D+03 2 -0.445815D+00 0.731238D+03 3 -0.150666D+02 -0.591460D+00 -0.192786D+06 Isotropic polarizability for W= 0.123144 -63772.08 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.320072D+03 2 0.560477D+01 0.422948D+03 3 0.178047D-01 0.106475D+00 -0.680253D+03 Isotropic polarizability for W= 0.140195 20.92 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153115D+05 2 0.166131D+02 0.156706D+05 3 0.344809D+01 -0.104435D+01 0.408595D+04 Isotropic polarizability for W= 0.154452 11689.35 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348576D+03 0.758068D-02 0.403924D-04 2 0.758068D-02 0.348722D+03-0.438718D-02 3 0.403924D-04-0.438718D-02 0.563841D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387256D+03 0.967205D-02-0.638072D-03 2 0.967205D-02 0.387442D+03-0.660071D-02 3-0.638072D-03-0.660071D-02 0.692762D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414669D+03 0.114943D-01-0.219671D-02 2 0.114943D-01 0.414890D+03-0.920352D-02 3-0.219671D-02-0.920352D-02 0.814812D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466975D+03 0.163083D-01-0.947841D-01 2 0.163083D-01 0.467284D+03-0.693509D-01 3-0.947841D-01-0.693509D-01 0.228935D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738945D+03-0.445815D+00-0.150666D+02 2-0.445815D+00 0.731238D+03-0.591460D+00 3-0.150666D+02-0.591460D+00-0.192786D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.320072D+03 0.560477D+01 0.178047D-01 2 0.560477D+01 0.422948D+03 0.106475D+00 3 0.178047D-01 0.106475D+00-0.680253D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153115D+05 0.166131D+02 0.344809D+01 2 0.166131D+02 0.156706D+05-0.104435D+01 3 0.344809D+01-0.104435D+01 0.408595D+04 Leave Link 1002 at Wed Jul 30 12:22:40 2008, MaxMem= 1009254400 cpu: 35761.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59834 -3.59823 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23702 Alpha occ. eigenvalues -- -2.23691 -2.23575 -2.23575 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38412 -0.38248 -0.38205 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37258 -0.37252 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36908 -0.36081 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35084 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34141 -0.34133 -0.33609 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32850 -0.32849 -0.32628 -0.32626 -0.32583 Alpha occ. eigenvalues -- -0.32582 -0.31960 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31330 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21084 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05935 -0.01927 -0.01926 -0.00833 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00105 0.00380 0.00386 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07754 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15138 0.15138 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19893 0.20757 0.20839 0.20841 0.24057 Alpha virt. eigenvalues -- 0.24064 0.25182 0.26076 0.26079 0.27238 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51034 0.52326 0.55373 0.55374 Alpha virt. eigenvalues -- 0.56141 0.56150 0.57388 0.57413 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65535 0.65557 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65910 0.65913 0.69437 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71194 0.71195 0.73427 0.73439 0.73991 Alpha virt. eigenvalues -- 0.73993 0.78388 0.84202 0.84221 0.87838 Alpha virt. eigenvalues -- 0.87843 0.88940 0.90137 0.90155 0.93188 Alpha virt. eigenvalues -- 0.93195 0.93220 0.98949 0.98957 1.02398 Alpha virt. eigenvalues -- 1.02426 1.04497 1.04509 1.08232 1.08565 Alpha virt. eigenvalues -- 1.08593 1.10376 1.10415 1.11721 1.19877 Alpha virt. eigenvalues -- 1.38649 1.56049 1.56138 1.67315 1.80923 Alpha virt. eigenvalues -- 1.80968 2.80509 2.80589 3.12534 3.73753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913289 -0.005392 -0.003123 -0.003117 -0.003216 0.080610 2 Ag -0.005392 18.912708 0.080616 0.080603 0.080728 -0.003219 3 Ag -0.003123 0.080616 18.607732 0.011273 0.048169 0.011452 4 Ag -0.003117 0.080603 0.011273 18.607734 0.048135 0.064530 5 Ag -0.003216 0.080728 0.048169 0.048135 18.608571 0.064932 6 Ag 0.080610 -0.003219 0.011452 0.064530 0.064932 18.608247 7 Ag 0.080591 -0.003205 0.064493 0.011443 0.064882 0.047915 8 Ag 0.080593 -0.003217 0.064533 0.011449 0.011502 0.011549 9 Ag 0.080593 -0.003211 0.011445 0.064489 0.011498 0.048142 10 Ag -0.003213 0.080738 0.048141 0.048157 0.011631 0.011505 7 8 9 10 1 Ag 0.080591 0.080593 0.080593 -0.003213 2 Ag -0.003205 -0.003217 -0.003211 0.080738 3 Ag 0.064493 0.064533 0.011445 0.048141 4 Ag 0.011443 0.011449 0.064489 0.048157 5 Ag 0.064882 0.011502 0.011498 0.011631 6 Ag 0.047915 0.011549 0.048142 0.011505 7 Ag 18.608154 0.048130 0.011511 0.011498 8 Ag 0.048130 18.608258 0.047920 0.064924 9 Ag 0.011511 0.047920 18.608164 0.064891 10 Ag 0.011498 0.064924 0.064891 18.608555 Mulliken atomic charges: 1 1 Ag -0.217615 2 Ag -0.217148 3 Ag 0.055270 4 Ag 0.055306 5 Ag 0.053168 6 Ag 0.054338 7 Ag 0.054589 8 Ag 0.054358 9 Ag 0.054559 10 Ag 0.053174 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217615 2 Ag -0.217148 3 Ag 0.055270 4 Ag 0.055306 5 Ag 0.053168 6 Ag 0.054338 7 Ag 0.054589 8 Ag 0.054358 9 Ag 0.054559 10 Ag 0.053174 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.1963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0041 Tot= 0.0041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6574 YY= -194.6263 ZZ= -206.1254 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8123 YY= 3.8434 ZZ= -7.6557 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0152 ZZZ= -1991.4751 XYY= 0.0123 XXY= -0.0055 XXZ= -626.9234 XZZ= 0.0209 YZZ= -0.0052 YYZ= -626.7832 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5437 YYYY= -2146.3517 ZZZZ=-17542.5290 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.1631 ZZZY= -0.0393 XXYY= -715.1635 XXZZ= -3117.8182 YYZZ= -3117.4751 XXYZ= -0.0126 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451929533506D+03 E-N=-8.035396585061D+03 KE= 5.398935081466D+02 Exact polarizability: 348.576 0.008 348.722 0.000 -0.004 563.841 Approx polarizability: 935.690 0.022 936.142 0.008 -0.0131491.546 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 12:22:54 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Leave Link 106 at Wed Jul 30 12:23:17 2008, MaxMem= 1009254400 cpu: 34.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7381073786 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:23:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 12:24:04 2008, MaxMem= 1009254400 cpu: 60.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:24:16 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. Leave Link 401 at Wed Jul 30 12:24:27 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691803248 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691803248 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=6.39D-05 OVMax= 8.48D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691806244 Delta-E= -0.000000029966 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691806244 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00 0.882D+00 Coeff: 0.118D+00 0.882D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=2.13D-05 DE=-3.00D-08 OVMax= 2.29D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691806269 Delta-E= -0.000000000245 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691806269 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.48D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.502D+00 0.502D+00 Coeff: -0.398D-02 0.502D+00 0.502D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=1.43D-05 DE=-2.45D-10 OVMax= 1.77D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691806543 Delta-E= -0.000000002743 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691806543 IErMin= 4 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.251D+00 0.286D+00 0.469D+00 Coeff: -0.707D-02 0.251D+00 0.286D+00 0.469D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.97D-06 DE=-2.74D-09 OVMax= 3.53D-06 Cycle 5 Pass 1 IDiag 1: E= -1458.04691806554 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691806554 IErMin= 5 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 7.62D-12 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.929D-01 0.120D+00 0.251D+00 0.540D+00 Coeff: -0.358D-02 0.929D-01 0.120D+00 0.251D+00 0.540D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.99D-06 DE=-1.11D-10 OVMax= 3.01D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691806555 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691806555 IErMin= 6 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 7.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-03 0.972D-02 0.206D-01 0.631D-01 0.410D+00 0.497D+00 Coeff: -0.733D-03 0.972D-02 0.206D-01 0.631D-01 0.410D+00 0.497D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.15D-06 DE=-7.28D-12 OVMax= 2.41D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691806557 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691806557 IErMin= 7 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-04-0.989D-02-0.689D-02-0.380D-02 0.151D+00 0.319D+00 Coeff-Com: 0.551D+00 Coeff: 0.965D-04-0.989D-02-0.689D-02-0.380D-02 0.151D+00 0.319D+00 Coeff: 0.551D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.46D-09 MaxDP=2.74D-07 DE=-2.32D-11 OVMax= 5.94D-07 SCF Done: E(RB+HF-LYP) = -1458.04691807 A.U. after 7 cycles Convg = 0.6464D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935061647D+02 PE=-8.035015544998D+03 EE= 3.585337013389D+03 Leave Link 502 at Wed Jul 30 12:26:34 2008, MaxMem= 1009254400 cpu: 441.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54217639D-01 Leave Link 801 at Wed Jul 30 12:26:56 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.39D+02 Max=5.65D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.20D+03 Max=6.83D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=6.20D+03 Max=6.95D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.98D+04 Max=2.17D+06 LinEq1: Iter= 13 NonCon= 21 RMS=5.92D+04 Max=5.67D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.36D+05 Max=9.72D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.71D+05 Max=1.50D+07 LinEq1: Iter= 16 NonCon= 21 RMS=3.19D+05 Max=4.24D+07 LinEq1: Iter= 17 NonCon= 21 RMS=5.60D+05 Max=3.95D+07 LinEq1: Iter= 18 NonCon= 21 RMS=9.70D+05 Max=8.21D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.40D+06 Max=8.05D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.52D+06 Max=1.73D+08 LinEq1: Iter= 21 NonCon= 18 RMS=2.17D+06 Max=1.83D+08 LinEq1: Iter= 22 NonCon= 18 RMS=1.44D+06 Max=9.25D+07 LinEq1: Iter= 23 NonCon= 18 RMS=2.36D+06 Max=2.26D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.14D+06 Max=3.03D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.38D+06 Max=4.39D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.89D+06 Max=1.00D+08 LinEq1: Iter= 27 NonCon= 18 RMS=6.62D+05 Max=2.63D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.24D+05 Max=5.38D+07 LinEq1: Iter= 29 NonCon= 18 RMS=3.01D+05 Max=3.00D+07 LinEq1: Iter= 30 NonCon= 18 RMS=4.95D+05 Max=4.91D+07 LinEq1: Iter= 31 NonCon= 18 RMS=4.83D+05 Max=3.67D+07 LinEq1: Iter= 32 NonCon= 18 RMS=6.27D+05 Max=4.87D+07 LinEq1: Iter= 33 NonCon= 18 RMS=4.07D+05 Max=2.69D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.33D+05 Max=1.29D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.85D+05 Max=1.07D+07 LinEq1: Iter= 36 NonCon= 16 RMS=1.84D+05 Max=9.33D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.13D+05 Max=8.53D+06 LinEq1: Iter= 38 NonCon= 15 RMS=9.67D+04 Max=6.09D+06 LinEq1: Iter= 39 NonCon= 15 RMS=8.32D+04 Max=3.71D+06 LinEq1: Iter= 40 NonCon= 13 RMS=7.25D+04 Max=4.38D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.35D+04 Max=2.16D+06 LinEq1: Iter= 42 NonCon= 10 RMS=3.02D+04 Max=1.89D+06 LinEq1: Iter= 43 NonCon= 10 RMS=1.97D+04 Max=1.30D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.04D+04 Max=4.01D+05 LinEq1: Iter= 45 NonCon= 9 RMS=6.96D+03 Max=3.41D+05 LinEq1: Iter= 46 NonCon= 9 RMS=3.48D+03 Max=1.21D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.06D+03 Max=4.26D+04 LinEq1: Iter= 48 NonCon= 9 RMS=1.03D+03 Max=3.54D+04 LinEq1: Iter= 49 NonCon= 9 RMS=5.78D+02 Max=2.93D+04 LinEq1: Iter= 50 NonCon= 9 RMS=3.89D+02 Max=2.03D+04 LinEq1: Iter= 51 NonCon= 9 RMS=1.88D+02 Max=1.01D+04 LinEq1: Iter= 52 NonCon= 9 RMS=9.12D+01 Max=4.10D+03 LinEq1: Iter= 53 NonCon= 9 RMS=6.59D+01 Max=3.03D+03 LinEq1: Iter= 54 NonCon= 9 RMS=5.87D+01 Max=2.51D+03 LinEq1: Iter= 55 NonCon= 9 RMS=3.43D+01 Max=1.26D+03 LinEq1: Iter= 56 NonCon= 9 RMS=1.58D+01 Max=7.65D+02 LinEq1: Iter= 57 NonCon= 9 RMS=7.18D+00 Max=3.61D+02 LinEq1: Iter= 58 NonCon= 9 RMS=2.24D+00 Max=1.12D+02 LinEq1: Iter= 59 NonCon= 9 RMS=8.46D-01 Max=4.07D+01 LinEq1: Iter= 60 NonCon= 8 RMS=2.94D-01 Max=1.18D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.61D-01 Max=6.52D+00 LinEq1: Iter= 62 NonCon= 6 RMS=6.06D-02 Max=3.73D+00 LinEq1: Iter= 63 NonCon= 6 RMS=2.34D-02 Max=9.40D-01 LinEq1: Iter= 64 NonCon= 6 RMS=1.14D-02 Max=6.34D-01 LinEq1: Iter= 65 NonCon= 6 RMS=6.31D-03 Max=4.10D-01 LinEq1: Iter= 66 NonCon= 6 RMS=3.09D-03 Max=1.76D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.14D-03 Max=5.08D-02 LinEq1: Iter= 68 NonCon= 6 RMS=3.43D-04 Max=1.25D-02 LinEq1: Iter= 69 NonCon= 6 RMS=1.25D-04 Max=4.33D-03 LinEq1: Iter= 70 NonCon= 6 RMS=4.89D-05 Max=2.07D-03 LinEq1: Iter= 71 NonCon= 4 RMS=2.13D-05 Max=9.62D-04 LinEq1: Iter= 72 NonCon= 3 RMS=7.14D-06 Max=4.50D-04 LinEq1: Iter= 73 NonCon= 3 RMS=2.05D-06 Max=1.01D-04 LinEq1: Iter= 74 NonCon= 3 RMS=8.29D-07 Max=3.31D-05 LinEq1: Iter= 75 NonCon= 3 RMS=3.86D-07 Max=2.29D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.29D-07 Max=7.20D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.46D-08 Max=2.88D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.52D-08 Max=1.09D-06 LinEq1: Iter= 79 NonCon= 2 RMS=7.06D-09 Max=3.41D-07 LinEq1: Iter= 80 NonCon= 1 RMS=2.18D-09 Max=1.00D-07 LinEq1: Iter= 81 NonCon= 0 RMS=8.33D-10 Max=3.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348590D+03 2 0.757960D-02 0.348736D+03 3 0.369001D-04 -0.439266D-02 0.564039D+03 Isotropic polarizability for W= 0.000000 420.46 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387272D+03 2 0.967112D-02 0.387458D+03 3 -0.645054D-03 -0.661004D-02 0.693096D+03 Isotropic polarizability for W= 0.058042 489.28 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414686D+03 2 0.114932D-01 0.414907D+03 3 -0.221020D-02 -0.921902D-02 0.815349D+03 Isotropic polarizability for W= 0.072323 548.31 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466992D+03 2 0.163069D-01 0.467301D+03 3 -0.956797D-01 -0.699592D-01 0.230459D+04 Isotropic polarizability for W= 0.088645 1079.63 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738170D+03 2 -0.434888D+00 0.730648D+03 3 -0.146121D+02 -0.535302D+00 -0.189273D+06 Isotropic polarizability for W= 0.123144 -62601.35 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.289494D+03 2 0.593795D+01 0.398929D+03 3 0.181286D-01 0.108101D+00 -0.680141D+03 Isotropic polarizability for W= 0.140195 2.76 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152277D+05 2 0.164544D+02 0.155830D+05 3 0.354209D+01 -0.109798D+01 0.423715D+04 Isotropic polarizability for W= 0.154452 11682.62 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348590D+03 0.757960D-02 0.369001D-04 2 0.757960D-02 0.348736D+03-0.439266D-02 3 0.369001D-04-0.439266D-02 0.564039D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387272D+03 0.967112D-02-0.645054D-03 2 0.967112D-02 0.387458D+03-0.661004D-02 3-0.645054D-03-0.661004D-02 0.693096D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414686D+03 0.114932D-01-0.221020D-02 2 0.114932D-01 0.414907D+03-0.921902D-02 3-0.221020D-02-0.921902D-02 0.815349D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466992D+03 0.163069D-01-0.956797D-01 2 0.163069D-01 0.467301D+03-0.699592D-01 3-0.956797D-01-0.699592D-01 0.230459D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738170D+03-0.434888D+00-0.146121D+02 2-0.434888D+00 0.730648D+03-0.535302D+00 3-0.146121D+02-0.535302D+00-0.189273D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.289494D+03 0.593795D+01 0.181286D-01 2 0.593795D+01 0.398929D+03 0.108101D+00 3 0.181286D-01 0.108101D+00-0.680141D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152277D+05 0.164544D+02 0.354209D+01 2 0.164544D+02 0.155830D+05-0.109798D+01 3 0.354209D+01-0.109798D+01 0.423715D+04 Leave Link 1002 at Wed Jul 30 15:01:08 2008, MaxMem= 1009254400 cpu: 36021.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59826 -3.59825 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23695 Alpha occ. eigenvalues -- -2.23693 -2.23568 -2.23568 -2.23567 -2.23566 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37250 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36907 -0.36906 -0.36079 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34133 -0.34133 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31957 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23867 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05940 -0.01927 -0.01927 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00109 0.00381 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03604 0.03605 0.04274 0.04276 Alpha virt. eigenvalues -- 0.04277 0.04989 0.05326 0.05422 0.05422 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09466 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15136 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20745 0.20833 0.20835 0.24055 Alpha virt. eigenvalues -- 0.24062 0.25169 0.26070 0.26073 0.27238 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51025 0.52318 0.55373 0.55377 Alpha virt. eigenvalues -- 0.56133 0.56142 0.57381 0.57406 0.59447 Alpha virt. eigenvalues -- 0.59467 0.65536 0.65559 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65904 0.65908 0.69423 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71185 0.71186 0.73421 0.73423 0.73994 Alpha virt. eigenvalues -- 0.73996 0.78371 0.84192 0.84211 0.87841 Alpha virt. eigenvalues -- 0.87842 0.88938 0.90135 0.90152 0.93189 Alpha virt. eigenvalues -- 0.93191 0.93192 0.98948 0.98957 1.02387 Alpha virt. eigenvalues -- 1.02415 1.04480 1.04492 1.08247 1.08572 Alpha virt. eigenvalues -- 1.08590 1.10362 1.10402 1.11722 1.19878 Alpha virt. eigenvalues -- 1.38636 1.56049 1.56133 1.67344 1.80973 Alpha virt. eigenvalues -- 1.81018 2.80536 2.80616 3.12496 3.73748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913136 -0.005354 -0.003181 -0.003175 -0.003274 0.080650 2 Ag -0.005354 18.912590 0.080633 0.080620 0.080745 -0.003232 3 Ag -0.003181 0.080633 18.607731 0.011269 0.048163 0.011472 4 Ag -0.003175 0.080620 0.011269 18.607732 0.048130 0.064504 5 Ag -0.003274 0.080745 0.048163 0.048130 18.608569 0.064906 6 Ag 0.080650 -0.003232 0.011472 0.064504 0.064906 18.608251 7 Ag 0.080631 -0.003218 0.064467 0.011464 0.064856 0.047995 8 Ag 0.080633 -0.003230 0.064507 0.011469 0.011523 0.011497 9 Ag 0.080633 -0.003224 0.011466 0.064463 0.011518 0.048223 10 Ag -0.003271 0.080756 0.048135 0.048151 0.011628 0.011525 7 8 9 10 1 Ag 0.080631 0.080633 0.080633 -0.003271 2 Ag -0.003218 -0.003230 -0.003224 0.080756 3 Ag 0.064467 0.064507 0.011466 0.048135 4 Ag 0.011464 0.011469 0.064463 0.048151 5 Ag 0.064856 0.011523 0.011518 0.011628 6 Ag 0.047995 0.011497 0.048223 0.011525 7 Ag 18.608158 0.048210 0.011458 0.011518 8 Ag 0.048210 18.608262 0.048001 0.064898 9 Ag 0.011458 0.048001 18.608168 0.064865 10 Ag 0.011518 0.064898 0.064865 18.608553 Mulliken atomic charges: 1 1 Ag -0.217430 2 Ag -0.217086 3 Ag 0.055337 4 Ag 0.055373 5 Ag 0.053235 6 Ag 0.054209 7 Ag 0.054460 8 Ag 0.054230 9 Ag 0.054430 10 Ag 0.053242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217430 2 Ag -0.217086 3 Ag 0.055337 4 Ag 0.055373 5 Ag 0.053235 6 Ag 0.054209 7 Ag 0.054460 8 Ag 0.054230 9 Ag 0.054430 10 Ag 0.053242 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6561 YY= -194.6250 ZZ= -206.1045 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8058 YY= 3.8369 ZZ= -7.6426 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0152 ZZZ= -1991.1825 XYY= 0.0123 XXY= -0.0055 XXZ= -626.8771 XZZ= 0.0209 YZZ= -0.0052 YYZ= -626.7368 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5251 YYYY= -2146.3329 ZZZZ=-17541.1892 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 0.1630 ZZZY= -0.0393 XXYY= -715.1547 XXZZ= -3117.8202 YYZZ= -3117.4770 XXYZ= -0.0126 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451738107379D+03 E-N=-8.035015566665D+03 KE= 5.398935061647D+02 Exact polarizability: 348.590 0.008 348.736 0.000 -0.004 564.039 Approx polarizability: 935.708 0.022 936.159 0.008 -0.0131492.122 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 15:01:20 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Leave Link 106 at Wed Jul 30 15:01:32 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338015897 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:01:43 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 15:02:07 2008, MaxMem= 1009254400 cpu: 49.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:02:20 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. Leave Link 401 at Wed Jul 30 15:02:31 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819061 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819061 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.02D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821797 Delta-E= -0.000000027364 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821797 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-01 0.937D+00 Coeff: 0.630D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=2.14D-05 DE=-2.74D-08 OVMax= 5.06D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821762 Delta-E= 0.000000000345 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821797 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.599D+00 0.418D+00 Coeff: -0.161D-01 0.599D+00 0.418D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.07D-05 DE= 3.45D-10 OVMax= 3.24D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821988 Delta-E= -0.000000002257 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821988 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.209D+00 0.270D+00 0.533D+00 Coeff: -0.125D-01 0.209D+00 0.270D+00 0.533D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.49D-06 DE=-2.26D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822030 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822030 IErMin= 5 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.846D-01 0.280D-02 0.281D+00 0.800D+00 Coeff: 0.841D-03-0.846D-01 0.280D-02 0.281D+00 0.800D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=2.16D-06 DE=-4.21D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822037 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822037 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.849D-01-0.348D-01 0.100D+00 0.450D+00 0.567D+00 Coeff: 0.261D-02-0.849D-01-0.348D-01 0.100D+00 0.450D+00 0.567D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=9.25D-07 DE=-6.82D-11 OVMax= 3.81D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822039 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822039 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.571D-02 0.630D-01 0.214D+00 Coeff-Com: 0.758D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.571D-02 0.630D-01 0.214D+00 Coeff: 0.758D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.38D-07 DE=-1.36D-11 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822042 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691822042 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.310D-03-0.151D-02-0.657D-02-0.362D-01 0.885D-02 Coeff-Com: 0.348D+00 0.687D+00 Coeff: 0.172D-03-0.310D-03-0.151D-02-0.657D-02-0.362D-01 0.885D-02 Coeff: 0.348D+00 0.687D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=7.29D-08 DE=-3.00D-11 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3398D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069564D+02 PE=-8.035206039122D+03 EE= 3.585431812355D+03 Leave Link 502 at Wed Jul 30 15:04:51 2008, MaxMem= 1009254400 cpu: 491.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206321D-01 Leave Link 801 at Wed Jul 30 15:05:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.63D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.65D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.42D+03 Max=7.17D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.35D+04 Max=2.00D+06 LinEq1: Iter= 13 NonCon= 21 RMS=6.82D+04 Max=7.39D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.44D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.38D+05 Max=3.92D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.21D+05 Max=7.01D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.91D+06 Max=2.30D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.58D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.74D+06 Max=1.15D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.51D+06 Max=2.97D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.50D+06 Max=1.61D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.45D+06 Max=1.29D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.97D+06 Max=3.16D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.10D+06 Max=4.29D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.92D+06 Max=1.03D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.66D+06 Max=1.40D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.63D+06 Max=1.58D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.13D+06 Max=1.27D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.47D+06 Max=9.91D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.08D+06 Max=7.98D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.08D+06 Max=1.41D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.34D+06 Max=8.43D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.57D+05 Max=3.22D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.22D+05 Max=3.21D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.83D+05 Max=1.88D+07 LinEq1: Iter= 36 NonCon= 18 RMS=1.89D+05 Max=1.03D+07 LinEq1: Iter= 37 NonCon= 16 RMS=1.79D+05 Max=8.78D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.57D+05 Max=1.01D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.39D+05 Max=7.41D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.25D+04 Max=5.21D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.17D+04 Max=2.22D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.00D+04 Max=2.44D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.11D+04 Max=1.87D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.22D+04 Max=8.77D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.82D+04 Max=5.86D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.27D+04 Max=3.80D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.07D+04 Max=6.52D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.58D+03 Max=1.26D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.44D+03 Max=7.35D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.44D+02 Max=3.38D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.98D+02 Max=1.87D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.59D+02 Max=7.69D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.09D+02 Max=5.62D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.21D+02 Max=2.70D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.94D+01 Max=2.14D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.48D+01 Max=1.46D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.68D+01 Max=8.27D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.03D+01 Max=3.25D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.60D+00 Max=3.54D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.98D+00 Max=9.52D+01 LinEq1: Iter= 61 NonCon= 6 RMS=9.44D-01 Max=5.07D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.16D-01 Max=1.44D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.32D-01 Max=6.10D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.79D-02 Max=1.57D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.34D-02 Max=7.08D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.26D-03 Max=1.96D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.21D-03 Max=9.32D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.06D-03 Max=3.42D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.63D-04 Max=1.24D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.20D-04 Max=3.37D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.39D-05 Max=1.62D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.52D-05 Max=7.61D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.30D-06 Max=2.35D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.79D-06 Max=6.63D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.14D-07 Max=2.53D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.87D-07 Max=7.00D-06 LinEq1: Iter= 77 NonCon= 3 RMS=7.06D-08 Max=3.49D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.73D-08 Max=8.41D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.78D-09 Max=4.05D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.00D-09 Max=2.55D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.64D-09 Max=8.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.757927D-02 0.348729D+03 3 0.308033D-01 -0.439055D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967015D-02 0.387450D+03 3 0.427816D-01 -0.660487D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114920D-01 0.414898D+03 3 0.555372D-01 -0.921209D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.162924D-01 0.467292D+03 3 0.267833D+00 -0.696838D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738551D+03 2 -0.440366D+00 0.730941D+03 3 -0.310457D+02 -0.635394D+00 -0.191036D+06 Isotropic polarizability for W= 0.123144 -63188.70 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304997D+03 2 0.576775D+01 0.411087D+03 3 0.596877D+00 0.102776D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152696D+05 2 0.165430D+02 0.156266D+05 3 -0.255743D+02 -0.109986D+01 0.416020D+04 Isotropic polarizability for W= 0.154452 11685.47 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.757927D-02 0.308033D-01 2 0.757927D-02 0.348729D+03-0.439055D-02 3 0.308033D-01-0.439055D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967015D-02 0.427816D-01 2 0.967015D-02 0.387450D+03-0.660487D-02 3 0.427816D-01-0.660487D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114920D-01 0.555372D-01 2 0.114920D-01 0.414898D+03-0.921209D-02 3 0.555372D-01-0.921209D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.162924D-01 0.267833D+00 2 0.162924D-01 0.467292D+03-0.696838D-01 3 0.267833D+00-0.696838D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738551D+03-0.440366D+00-0.310457D+02 2-0.440366D+00 0.730941D+03-0.635394D+00 3-0.310457D+02-0.635394D+00-0.191036D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304997D+03 0.576775D+01 0.596877D+00 2 0.576775D+01 0.411087D+03 0.102776D+00 3 0.596877D+00 0.102776D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152696D+05 0.165430D+02-0.255743D+02 2 0.165430D+02 0.156266D+05-0.109986D+01 3-0.255743D+02-0.109986D+01 0.416020D+04 Leave Link 1002 at Wed Jul 30 17:40:11 2008, MaxMem= 1009254400 cpu: 36245.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003124 -0.003174 -0.003245 0.080666 2 Ag -0.005373 18.912649 0.080605 0.080631 0.080736 -0.003218 3 Ag -0.003124 0.080605 18.607704 0.011271 0.048125 0.011461 4 Ag -0.003174 0.080631 0.011271 18.607760 0.048173 0.064523 5 Ag -0.003245 0.080736 0.048125 0.048173 18.608570 0.064905 6 Ag 0.080666 -0.003218 0.011461 0.064523 0.064905 18.608186 7 Ag 0.080576 -0.003219 0.064473 0.011454 0.064883 0.047955 8 Ag 0.080578 -0.003231 0.064514 0.011460 0.011507 0.011523 9 Ag 0.080649 -0.003210 0.011455 0.064482 0.011514 0.048144 10 Ag -0.003242 0.080747 0.048097 0.048195 0.011630 0.011521 7 8 9 10 1 Ag 0.080576 0.080578 0.080649 -0.003242 2 Ag -0.003219 -0.003231 -0.003210 0.080747 3 Ag 0.064473 0.064514 0.011455 0.048097 4 Ag 0.011454 0.011460 0.064482 0.048195 5 Ag 0.064883 0.011507 0.011514 0.011630 6 Ag 0.047955 0.011523 0.048144 0.011521 7 Ag 18.608219 0.048209 0.011485 0.011502 8 Ag 0.048209 18.608323 0.047960 0.064925 9 Ag 0.011485 0.047960 18.608103 0.064864 10 Ag 0.011502 0.064925 0.064864 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055419 4 Ag 0.055224 5 Ag 0.053202 6 Ag 0.054335 7 Ag 0.054463 8 Ag 0.054233 9 Ag 0.054555 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055419 4 Ag 0.055224 5 Ag 0.053202 6 Ag 0.054335 7 Ag 0.054463 8 Ag 0.054233 9 Ag 0.054555 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.0000 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= -0.0096 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= -0.0096 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0265 YYY= -0.0152 ZZZ= -1991.3289 XYY= -0.0095 XXY= -0.0055 XXZ= -626.9003 XZZ= -0.0640 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5345 YYYY= -2146.3423 ZZZZ=-17541.8592 XXXY= -0.0497 XXXZ= -0.3200 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= -0.6842 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8193 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= -0.1068 ZZXY= -0.0108 N-N= 2.451833801590D+03 E-N=-8.035206039243D+03 KE= 5.398935069564D+02 Exact polarizability: 348.583 0.008 348.729 0.031 -0.004 563.940 Approx polarizability: 935.699 0.022 936.150 0.047 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 17:40:34 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Leave Link 106 at Wed Jul 30 17:40:47 2008, MaxMem= 1009254400 cpu: 5.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337961342 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:40:58 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 17:41:20 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:41:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 17:41:42 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691818986 DIIS: error= 9.51D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691818986 IErMin= 1 ErrMin= 9.51D-06 ErrMax= 9.51D-06 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.02D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821724 Delta-E= -0.000000027378 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821724 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.937D+00 Coeff: 0.628D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.14D-05 DE=-2.74D-08 OVMax= 5.06D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821694 Delta-E= 0.000000000300 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821724 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.598D+00 0.418D+00 Coeff: -0.161D-01 0.598D+00 0.418D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=1.07D-05 DE= 3.00D-10 OVMax= 3.23D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821915 Delta-E= -0.000000002211 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821915 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.209D+00 0.271D+00 0.533D+00 Coeff: -0.125D-01 0.209D+00 0.271D+00 0.533D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.49D-06 DE=-2.21D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691821959 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691821959 IErMin= 5 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-03-0.846D-01 0.296D-02 0.281D+00 0.799D+00 Coeff: 0.840D-03-0.846D-01 0.296D-02 0.281D+00 0.799D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=2.16D-06 DE=-4.31D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691821965 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691821965 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.849D-01-0.348D-01 0.100D+00 0.449D+00 0.567D+00 Coeff: 0.261D-02-0.849D-01-0.348D-01 0.100D+00 0.449D+00 0.567D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=9.25D-07 DE=-6.41D-11 OVMax= 3.81D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691821968 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691821968 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.573D-02 0.630D-01 0.214D+00 Coeff-Com: 0.758D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.573D-02 0.630D-01 0.214D+00 Coeff: 0.758D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.37D-07 DE=-2.77D-11 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691821968 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691821968 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.302D-03-0.151D-02-0.658D-02-0.363D-01 0.876D-02 Coeff-Com: 0.348D+00 0.687D+00 Coeff: 0.172D-03-0.302D-03-0.151D-02-0.658D-02-0.363D-01 0.876D-02 Coeff: 0.348D+00 0.687D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=7.24D-08 DE=-9.09D-13 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3393D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069509D+02 PE=-8.035206028292D+03 EE= 3.585431806988D+03 Leave Link 502 at Wed Jul 30 17:44:01 2008, MaxMem= 1009254400 cpu: 484.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206321D-01 Leave Link 801 at Wed Jul 30 17:44:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=3.13D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.68D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.82D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.65D+03 Max=6.73D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.33D+04 Max=1.98D+06 LinEq1: Iter= 13 NonCon= 21 RMS=6.79D+04 Max=7.38D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.44D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.37D+05 Max=3.92D+07 LinEq1: Iter= 16 NonCon= 21 RMS=8.96D+05 Max=6.94D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.79D+06 Max=2.28D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.36D+06 Max=9.55D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.60D+06 Max=8.10D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.70D+06 Max=1.92D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.06D+06 Max=1.52D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.49D+06 Max=2.42D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.77D+06 Max=1.78D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.19D+06 Max=2.97D+08 LinEq1: Iter= 25 NonCon= 18 RMS=4.87D+06 Max=5.14D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.01D+06 Max=1.75D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.86D+06 Max=1.79D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.40D+06 Max=1.66D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.64D+06 Max=1.10D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.25D+06 Max=9.40D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.40D+06 Max=1.56D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.40D+06 Max=8.81D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.38D+05 Max=3.98D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.83D+05 Max=3.32D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.12D+05 Max=1.97D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.51D+05 Max=1.83D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.03D+05 Max=8.64D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.72D+05 Max=8.90D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.76D+05 Max=6.67D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.14D+05 Max=6.53D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.76D+04 Max=2.76D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.24D+04 Max=3.08D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.23D+04 Max=2.06D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.29D+04 Max=9.33D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.03D+04 Max=6.61D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.36D+04 Max=4.37D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.20D+04 Max=8.06D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.69D+03 Max=1.27D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.57D+03 Max=8.08D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.00D+02 Max=3.18D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.58D+02 Max=2.15D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.28D+02 Max=1.10D+04 LinEq1: Iter= 53 NonCon= 9 RMS=2.31D+02 Max=6.37D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.33D+02 Max=2.89D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.44D+01 Max=2.27D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.57D+01 Max=1.42D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.67D+01 Max=7.86D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.04D+01 Max=3.34D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.70D+00 Max=3.31D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.16D+00 Max=1.13D+02 LinEq1: Iter= 61 NonCon= 6 RMS=1.05D+00 Max=4.07D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.24D-01 Max=1.53D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.44D-01 Max=6.05D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.79D-02 Max=1.57D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.96D-02 Max=7.42D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.46D-03 Max=2.21D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.52D-03 Max=9.17D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.10D-03 Max=4.17D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.68D-04 Max=1.65D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.75D-04 Max=6.68D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.27D-05 Max=2.04D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.87D-05 Max=8.75D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.48D-06 Max=2.81D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.12D-06 Max=8.03D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.48D-07 Max=3.02D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.87D-07 Max=7.67D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.98D-08 Max=3.46D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.73D-08 Max=8.30D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.91D-09 Max=4.27D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.09D-09 Max=2.56D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.69D-09 Max=7.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.758101D-02 0.348729D+03 3 -0.307260D-01 -0.438929D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967302D-02 0.387450D+03 3 -0.440647D-01 -0.660588D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114955D-01 0.414898D+03 3 -0.599441D-01 -0.921045D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.163228D-01 0.467292D+03 3 -0.458294D+00 -0.696241D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738556D+03 2 -0.440259D+00 0.730941D+03 3 0.136870D+01 -0.490858D+00 -0.191029D+06 Isotropic polarizability for W= 0.123144 -63186.67 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304993D+03 2 0.576815D+01 0.411086D+03 3 -0.560955D+00 0.111780D+00 -0.680199D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152697D+05 2 0.165240D+02 0.156266D+05 3 0.325630D+02 -0.104155D+01 0.416023D+04 Isotropic polarizability for W= 0.154452 11685.51 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758101D-02-0.307260D-01 2 0.758101D-02 0.348729D+03-0.438929D-02 3-0.307260D-01-0.438929D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967302D-02-0.440647D-01 2 0.967302D-02 0.387450D+03-0.660588D-02 3-0.440647D-01-0.660588D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114955D-01-0.599441D-01 2 0.114955D-01 0.414898D+03-0.921045D-02 3-0.599441D-01-0.921045D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163228D-01-0.458294D+00 2 0.163228D-01 0.467292D+03-0.696241D-01 3-0.458294D+00-0.696241D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738556D+03-0.440259D+00 0.136870D+01 2-0.440259D+00 0.730941D+03-0.490858D+00 3 0.136870D+01-0.490858D+00-0.191029D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304993D+03 0.576815D+01-0.560955D+00 2 0.576815D+01 0.411086D+03 0.111780D+00 3-0.560955D+00 0.111780D+00-0.680199D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152697D+05 0.165240D+02 0.325630D+02 2 0.165240D+02 0.156266D+05-0.104155D+01 3 0.325630D+02-0.104155D+01 0.416023D+04 Leave Link 1002 at Wed Jul 30 20:21:21 2008, MaxMem= 1009254400 cpu: 36709.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003179 -0.003119 -0.003245 0.080595 2 Ag -0.005373 18.912649 0.080644 0.080592 0.080736 -0.003233 3 Ag -0.003179 0.080644 18.607759 0.011271 0.048207 0.011463 4 Ag -0.003119 0.080592 0.011271 18.607706 0.048092 0.064510 5 Ag -0.003245 0.080736 0.048207 0.048092 18.608570 0.064933 6 Ag 0.080595 -0.003233 0.011463 0.064510 0.064933 18.608312 7 Ag 0.080647 -0.003205 0.064486 0.011453 0.064856 0.047955 8 Ag 0.080649 -0.003216 0.064526 0.011458 0.011519 0.011523 9 Ag 0.080577 -0.003225 0.011456 0.064470 0.011502 0.048221 10 Ag -0.003242 0.080747 0.048179 0.048113 0.011630 0.011509 7 8 9 10 1 Ag 0.080647 0.080649 0.080577 -0.003242 2 Ag -0.003205 -0.003216 -0.003225 0.080747 3 Ag 0.064486 0.064526 0.011456 0.048179 4 Ag 0.011453 0.011458 0.064470 0.048113 5 Ag 0.064856 0.011519 0.011502 0.011630 6 Ag 0.047955 0.011523 0.048221 0.011509 7 Ag 18.608093 0.048132 0.011485 0.011514 8 Ag 0.048132 18.608197 0.047960 0.064897 9 Ag 0.011485 0.047960 18.608229 0.064892 10 Ag 0.011514 0.064897 0.064892 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055188 4 Ag 0.055454 5 Ag 0.053202 6 Ag 0.054212 7 Ag 0.054586 8 Ag 0.054355 9 Ag 0.054433 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055188 4 Ag 0.055454 5 Ag 0.053202 6 Ag 0.054212 7 Ag 0.054586 8 Ag 0.054355 9 Ag 0.054433 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0000 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0118 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0118 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1071 YYY= -0.0152 ZZZ= -1991.3289 XYY= 0.0341 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.1058 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5346 YYYY= -2146.3423 ZZZZ=-17541.8590 XXXY= -0.0497 XXXZ= 0.5738 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 1.0103 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8193 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= 0.1842 ZZXY= -0.0108 N-N= 2.451833796134D+03 E-N=-8.035206028406D+03 KE= 5.398935069509D+02 Exact polarizability: 348.583 0.008 348.729 -0.031 -0.004 563.940 Approx polarizability: 935.699 0.022 936.150 -0.031 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 20:21:36 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 30 20:21:48 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338028468 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 20:21:59 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 20:22:25 2008, MaxMem= 1009254400 cpu: 48.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 20:22:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 20:22:53 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819030 DIIS: error= 9.49D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819030 IErMin= 1 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821764 Delta-E= -0.000000027335 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821764 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-01 0.938D+00 Coeff: 0.624D-01 0.938D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=2.13D-05 DE=-2.73D-08 OVMax= 5.08D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821734 Delta-E= 0.000000000297 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821764 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.598D+00 0.418D+00 Coeff: -0.162D-01 0.598D+00 0.418D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=1.07D-05 DE= 2.97D-10 OVMax= 3.23D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821951 Delta-E= -0.000000002167 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821951 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.209D+00 0.271D+00 0.533D+00 Coeff: -0.125D-01 0.209D+00 0.271D+00 0.533D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.48D-06 DE=-2.17D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691821998 Delta-E= -0.000000000468 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691821998 IErMin= 5 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-03-0.850D-01 0.283D-02 0.282D+00 0.799D+00 Coeff: 0.858D-03-0.850D-01 0.283D-02 0.282D+00 0.799D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=2.17D-06 DE=-4.68D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822002 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822002 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.851D-01-0.348D-01 0.101D+00 0.449D+00 0.567D+00 Coeff: 0.262D-02-0.851D-01-0.348D-01 0.101D+00 0.449D+00 0.567D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=9.25D-07 DE=-4.77D-11 OVMax= 3.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822001 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691822002 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.560D-02 0.623D-01 0.214D+00 Coeff-Com: 0.759D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.560D-02 0.623D-01 0.214D+00 Coeff: 0.759D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.38D-07 DE= 1.05D-11 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822007 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691822007 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.279D-03-0.150D-02-0.664D-02-0.364D-01 0.898D-02 Coeff-Com: 0.349D+00 0.687D+00 Coeff: 0.172D-03-0.279D-03-0.150D-02-0.664D-02-0.364D-01 0.898D-02 Coeff: 0.349D+00 0.687D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=7.26D-08 DE=-5.68D-11 OVMax= 5.06D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3386D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069592D+02 PE=-8.035206041648D+03 EE= 3.585431813622D+03 Leave Link 502 at Wed Jul 30 20:25:11 2008, MaxMem= 1009254400 cpu: 487.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206324D-01 Leave Link 801 at Wed Jul 30 20:25:25 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.65D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=4.04D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.08D+04 Max=9.15D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.73D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.31D+04 Max=8.17D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.89D+05 Max=1.51D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.42D+05 Max=4.28D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.41D+05 Max=6.71D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.91D+06 Max=2.38D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.77D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.64D+06 Max=8.17D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.83D+06 Max=1.92D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.22D+06 Max=1.38D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.50D+06 Max=1.17D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.03D+06 Max=2.63D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.36D+06 Max=4.28D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.61D+06 Max=3.02D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.99D+06 Max=2.47D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.66D+06 Max=1.53D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.17D+06 Max=1.73D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.10D+06 Max=2.07D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.68D+06 Max=1.41D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.13D+06 Max=2.13D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.48D+06 Max=7.09D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.73D+05 Max=2.78D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.22D+05 Max=3.48D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.41D+05 Max=1.84D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.38D+05 Max=1.20D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.84D+05 Max=1.34D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.23D+05 Max=1.25D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.88D+05 Max=1.08D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.11D+05 Max=5.06D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.54D+04 Max=4.23D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.25D+04 Max=2.86D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.24D+04 Max=2.19D+06 LinEq1: Iter= 44 NonCon= 10 RMS=1.94D+04 Max=7.52D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.49D+04 Max=7.28D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.02D+04 Max=2.59D+05 LinEq1: Iter= 47 NonCon= 9 RMS=8.84D+03 Max=3.97D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.68D+03 Max=1.21D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.51D+03 Max=7.78D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.60D+02 Max=3.29D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.15D+02 Max=2.37D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.82D+02 Max=7.88D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.18D+02 Max=5.47D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.31D+02 Max=2.99D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.29D+01 Max=2.54D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.59D+01 Max=1.28D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.66D+01 Max=8.06D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.04D+01 Max=3.46D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.69D+00 Max=3.41D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.10D+00 Max=1.04D+02 LinEq1: Iter= 61 NonCon= 6 RMS=9.91D-01 Max=4.73D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.90D-01 Max=1.74D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.42D-01 Max=7.38D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.84D-02 Max=1.60D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.64D-02 Max=7.75D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.74D-03 Max=2.13D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.26D-03 Max=8.43D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.03D-03 Max=4.00D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.28D-04 Max=1.60D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.65D-04 Max=5.61D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.55D-05 Max=2.99D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.08D-05 Max=1.03D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.73D-06 Max=2.93D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.42D-06 Max=9.86D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.53D-07 Max=3.60D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.46D-07 Max=1.17D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.03D-07 Max=4.72D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.91D-08 Max=1.00D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.24D-08 Max=5.53D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.62D-09 Max=2.67D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.03D-09 Max=6.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.757942D-02 0.348729D+03 3 0.380212D-04 0.263492D-01 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967039D-02 0.387450D+03 3 -0.641063D-03 0.367851D-01 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114921D-01 0.414898D+03 3 -0.220427D-02 0.484958D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.162837D-01 0.467292D+03 3 -0.952600D-01 0.293885D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738555D+03 2 -0.441679D+00 0.730940D+03 3 -0.149094D+02 -0.181158D+02 -0.191036D+06 Isotropic polarizability for W= 0.123144 -63188.98 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304998D+03 2 0.576817D+01 0.411081D+03 3 0.136436D-01 0.583722D+00 -0.680199D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.165110D+02 0.156268D+05 3 0.346487D+01 -0.308353D+02 0.416021D+04 Isotropic polarizability for W= 0.154452 11685.50 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.757942D-02 0.380212D-04 2 0.757942D-02 0.348729D+03 0.263492D-01 3 0.380212D-04 0.263492D-01 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967039D-02-0.641063D-03 2 0.967039D-02 0.387450D+03 0.367851D-01 3-0.641063D-03 0.367851D-01 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114921D-01-0.220427D-02 2 0.114921D-01 0.414898D+03 0.484958D-01 3-0.220427D-02 0.484958D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.162837D-01-0.952600D-01 2 0.162837D-01 0.467292D+03 0.293885D+00 3-0.952600D-01 0.293885D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.441679D+00-0.149094D+02 2-0.441679D+00 0.730940D+03-0.181158D+02 3-0.149094D+02-0.181158D+02-0.191036D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304998D+03 0.576817D+01 0.136436D-01 2 0.576817D+01 0.411081D+03 0.583722D+00 3 0.136436D-01 0.583722D+00-0.680199D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165110D+02 0.346487D+01 2 0.165110D+02 0.156268D+05-0.308353D+02 3 0.346487D+01-0.308353D+02 0.416021D+04 Leave Link 1002 at Wed Jul 30 23:12:47 2008, MaxMem= 1009254400 cpu: 38440.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003272 0.080666 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080755 -0.003218 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048207 0.011468 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048173 0.064503 5 Ag -0.003272 0.080755 0.048207 0.048173 18.608598 0.064925 6 Ag 0.080666 -0.003218 0.011468 0.064503 0.064925 18.608186 7 Ag 0.080647 -0.003205 0.064466 0.011460 0.064875 0.047917 8 Ag 0.080578 -0.003231 0.064534 0.011453 0.011513 0.011523 9 Ag 0.080577 -0.003225 0.011449 0.064490 0.011509 0.048182 10 Ag -0.003215 0.080728 0.048097 0.048113 0.011630 0.011514 7 8 9 10 1 Ag 0.080647 0.080578 0.080577 -0.003215 2 Ag -0.003205 -0.003231 -0.003225 0.080728 3 Ag 0.064466 0.064534 0.011449 0.048097 4 Ag 0.011460 0.011453 0.064490 0.048113 5 Ag 0.064875 0.011513 0.011509 0.011630 6 Ag 0.047917 0.011523 0.048182 0.011514 7 Ag 18.608093 0.048170 0.011485 0.011507 8 Ag 0.048170 18.608323 0.047999 0.064905 9 Ag 0.011485 0.047999 18.608229 0.064872 10 Ag 0.011507 0.064905 0.064872 18.608526 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053087 6 Ag 0.054335 7 Ag 0.054585 8 Ag 0.054233 9 Ag 0.054433 10 Ag 0.053323 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053087 6 Ag 0.054335 7 Ag 0.054585 8 Ag 0.054233 9 Ag 0.054433 10 Ag 0.053323 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0010 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0011 YZ= -0.0107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0011 YZ= -0.0107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0820 ZZZ= -1991.3289 XYY= 0.0123 XXY= -0.0273 XXZ= -626.9003 XZZ= 0.0209 YZZ= -0.0901 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3424 ZZZZ=-17541.8591 XXXY= -0.0496 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.4808 ZZZX= 0.1631 ZZZY= -0.8861 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4762 XXYZ= -0.1582 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451833802847D+03 E-N=-8.035206041774D+03 KE= 5.398935069592D+02 Exact polarizability: 348.583 0.008 348.729 0.000 0.026 563.940 Approx polarizability: 935.699 0.022 936.150 0.008 0.0261491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 30 23:13:03 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 30 23:13:22 2008, MaxMem= 1009254400 cpu: 16.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337948631 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 23:13:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Jul 30 23:14:07 2008, MaxMem= 1009254400 cpu: 55.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 23:14:18 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Jul 30 23:14:30 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819055 DIIS: error= 9.49D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819055 IErMin= 1 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.01D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821789 Delta-E= -0.000000027334 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821789 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 8.26D-10 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.937D+00 Coeff: 0.628D-01 0.937D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.14D-05 DE=-2.73D-08 OVMax= 5.08D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821760 Delta-E= 0.000000000292 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1458.04691821789 IErMin= 2 ErrMin= 1.66D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.599D+00 0.417D+00 Coeff: -0.162D-01 0.599D+00 0.417D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.08D-05 DE= 2.92D-10 OVMax= 3.24D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821981 Delta-E= -0.000000002215 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821981 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.209D+00 0.270D+00 0.534D+00 Coeff: -0.125D-01 0.209D+00 0.270D+00 0.534D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.49D-06 DE=-2.22D-09 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822023 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822023 IErMin= 5 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-03-0.850D-01 0.258D-02 0.282D+00 0.800D+00 Coeff: 0.857D-03-0.850D-01 0.258D-02 0.282D+00 0.800D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=2.17D-06 DE=-4.20D-10 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822031 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822031 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.851D-01-0.348D-01 0.100D+00 0.450D+00 0.567D+00 Coeff: 0.262D-02-0.851D-01-0.348D-01 0.100D+00 0.450D+00 0.567D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=9.25D-07 DE=-8.14D-11 OVMax= 3.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822033 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822033 IErMin= 7 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.276D-01-0.142D-01 0.555D-02 0.623D-01 0.214D+00 Coeff-Com: 0.759D+00 Coeff: 0.117D-02-0.276D-01-0.142D-01 0.555D-02 0.623D-01 0.214D+00 Coeff: 0.759D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.38D-07 DE=-1.50D-11 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822030 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691822033 IErMin= 8 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.277D-03-0.149D-02-0.663D-02-0.364D-01 0.893D-02 Coeff-Com: 0.349D+00 0.687D+00 Coeff: 0.172D-03-0.277D-03-0.149D-02-0.663D-02-0.364D-01 0.893D-02 Coeff: 0.349D+00 0.687D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=7.25D-08 DE= 2.36D-11 OVMax= 5.06D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.3385D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069466D+02 PE=-8.035206025738D+03 EE= 3.585431805708D+03 Leave Link 502 at Wed Jul 30 23:16:48 2008, MaxMem= 1009254400 cpu: 487.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206320D-01 Leave Link 801 at Wed Jul 30 23:16:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.26D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.66D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.19D+03 Max=6.81D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=3.90D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.08D+04 Max=9.15D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.73D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.30D+04 Max=8.19D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.89D+05 Max=1.52D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.41D+05 Max=4.28D+07 LinEq1: Iter= 16 NonCon= 21 RMS=9.29D+05 Max=6.65D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.85D+06 Max=2.36D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.75D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.65D+06 Max=8.12D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.88D+06 Max=1.82D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.28D+06 Max=1.43D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.60D+06 Max=1.25D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.07D+06 Max=2.73D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.45D+06 Max=4.35D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.70D+06 Max=3.14D+08 LinEq1: Iter= 26 NonCon= 18 RMS=5.13D+06 Max=3.83D+08 LinEq1: Iter= 27 NonCon= 18 RMS=2.08D+06 Max=2.01D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.50D+06 Max=1.46D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.28D+06 Max=2.43D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.87D+06 Max=1.43D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.37D+06 Max=2.34D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.47D+06 Max=6.95D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.03D+05 Max=3.11D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.26D+05 Max=3.18D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.51D+05 Max=1.84D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.48D+05 Max=1.57D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.86D+05 Max=1.38D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.41D+05 Max=1.29D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.12D+05 Max=1.11D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.17D+05 Max=5.41D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.74D+04 Max=4.64D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.31D+04 Max=3.02D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.28D+04 Max=2.26D+06 LinEq1: Iter= 44 NonCon= 10 RMS=1.99D+04 Max=7.85D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.55D+04 Max=7.52D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.07D+04 Max=2.78D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.48D+03 Max=4.60D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.72D+03 Max=1.22D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.58D+03 Max=7.97D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.97D+02 Max=3.10D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.55D+02 Max=2.39D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.38D+02 Max=9.64D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.36D+02 Max=5.86D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.38D+02 Max=3.35D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.62D+01 Max=2.49D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.59D+01 Max=1.15D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.62D+01 Max=7.84D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.03D+01 Max=4.06D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.62D+00 Max=3.36D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.13D+00 Max=1.10D+02 LinEq1: Iter= 61 NonCon= 6 RMS=1.04D+00 Max=4.40D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.17D-01 Max=2.07D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.43D-01 Max=7.42D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.84D-02 Max=1.60D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.69D-02 Max=7.06D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.83D-03 Max=1.89D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.27D-03 Max=8.35D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.02D-03 Max=3.94D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.36D-04 Max=1.56D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.72D-04 Max=5.80D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.78D-05 Max=2.85D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.14D-05 Max=1.18D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.90D-06 Max=3.09D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.48D-06 Max=1.02D-04 LinEq1: Iter= 75 NonCon= 3 RMS=7.60D-07 Max=3.72D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.44D-07 Max=1.16D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.03D-07 Max=4.77D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.89D-08 Max=1.00D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.24D-08 Max=5.63D-07 LinEq1: Iter= 80 NonCon= 1 RMS=6.57D-09 Max=2.65D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.03D-09 Max=6.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.758086D-02 0.348729D+03 3 0.392694D-04 -0.351291D-01 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.967278D-02 0.387450D+03 3 -0.642064D-03 -0.499959D-01 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.114954D-01 0.414898D+03 3 -0.220264D-02 -0.669183D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.163315D-01 0.467293D+03 3 -0.952007D-01 -0.433194D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738555D+03 2 -0.438947D+00 0.730940D+03 3 -0.147672D+02 0.169889D+02 -0.191029D+06 Isotropic polarizability for W= 0.123144 -63186.46 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305001D+03 2 0.576773D+01 0.411084D+03 3 0.222822D-01 -0.369163D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.96 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.165560D+02 0.156268D+05 3 0.352356D+01 0.286939D+02 0.416022D+04 Isotropic polarizability for W= 0.154452 11685.48 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758086D-02 0.392694D-04 2 0.758086D-02 0.348729D+03-0.351291D-01 3 0.392694D-04-0.351291D-01 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967278D-02-0.642064D-03 2 0.967278D-02 0.387450D+03-0.499959D-01 3-0.642064D-03-0.499959D-01 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114954D-01-0.220264D-02 2 0.114954D-01 0.414898D+03-0.669183D-01 3-0.220264D-02-0.669183D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163315D-01-0.952007D-01 2 0.163315D-01 0.467293D+03-0.433194D+00 3-0.952007D-01-0.433194D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.438947D+00-0.147672D+02 2-0.438947D+00 0.730940D+03 0.169889D+02 3-0.147672D+02 0.169889D+02-0.191029D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305001D+03 0.576773D+01 0.222822D-01 2 0.576773D+01 0.411084D+03-0.369163D+00 3 0.222822D-01-0.369163D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165560D+02 0.352356D+01 2 0.165560D+02 0.156268D+05 0.286939D+02 3 0.352356D+01 0.286939D+02 0.416022D+04 Leave Link 1002 at Thu Jul 31 01:56:56 2008, MaxMem= 1009254400 cpu: 37106.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26073 0.26076 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71190 0.73424 0.73431 0.73993 Alpha virt. eigenvalues -- 0.73995 0.78380 0.84197 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87842 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93193 0.93206 0.98949 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08569 Alpha virt. eigenvalues -- 1.08591 1.10369 1.10408 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80948 Alpha virt. eigenvalues -- 1.80993 2.80523 2.80603 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003217 0.080595 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080717 -0.003233 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048125 0.011456 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048092 0.064530 5 Ag -0.003217 0.080717 0.048125 0.048092 18.608542 0.064913 6 Ag 0.080595 -0.003233 0.011456 0.064530 0.064913 18.608312 7 Ag 0.080576 -0.003219 0.064493 0.011448 0.064863 0.047994 8 Ag 0.080649 -0.003216 0.064507 0.011465 0.011512 0.011523 9 Ag 0.080649 -0.003210 0.011462 0.064462 0.011507 0.048182 10 Ag -0.003270 0.080766 0.048179 0.048195 0.011630 0.011516 7 8 9 10 1 Ag 0.080576 0.080649 0.080649 -0.003270 2 Ag -0.003219 -0.003216 -0.003210 0.080766 3 Ag 0.064493 0.064507 0.011462 0.048179 4 Ag 0.011448 0.011465 0.064462 0.048195 5 Ag 0.064863 0.011512 0.011507 0.011630 6 Ag 0.047994 0.011523 0.048182 0.011516 7 Ag 18.608219 0.048170 0.011485 0.011509 8 Ag 0.048170 18.608197 0.047922 0.064917 9 Ag 0.011485 0.047922 18.608103 0.064884 10 Ag 0.011509 0.064917 0.064884 18.608582 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053316 6 Ag 0.054213 7 Ag 0.054463 8 Ag 0.054355 9 Ag 0.054555 10 Ag 0.053093 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053316 6 Ag 0.054213 7 Ag 0.054463 8 Ag 0.054355 9 Ag 0.054555 10 Ag 0.053093 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0010 Z= -0.0024 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0016 XZ= 0.0011 YZ= 0.0108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0016 XZ= 0.0011 YZ= 0.0108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0515 ZZZ= -1991.3289 XYY= 0.0123 XXY= 0.0164 XXZ= -626.9003 XZZ= 0.0209 YZZ= 0.0797 YYZ= -626.7600 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3425 ZZZZ=-17541.8591 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= 0.4129 ZZZX= 0.1631 ZZZY= 0.8076 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4762 XXYZ= 0.1329 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451833794863D+03 E-N=-8.035206025847D+03 KE= 5.398935069466D+02 Exact polarizability: 348.583 0.008 348.729 0.000 -0.035 563.940 Approx polarizability: 935.699 0.022 936.150 0.008 -0.0521491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 01:57:12 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Leave Link 106 at Thu Jul 31 01:57:32 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7381436591 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 01:57:46 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 01:58:09 2008, MaxMem= 1009254400 cpu: 47.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 01:58:23 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 01:58:38 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691805879 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691805879 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=7.62D-05 OVMax= 8.49D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808868 Delta-E= -0.000000029891 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808868 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00 0.882D+00 Coeff: 0.118D+00 0.882D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=2.13D-05 DE=-2.99D-08 OVMax= 2.30D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808895 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808895 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.502D+00 0.502D+00 Coeff: -0.395D-02 0.502D+00 0.502D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=1.42D-05 DE=-2.69D-10 OVMax= 1.78D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691809167 Delta-E= -0.000000002713 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691809167 IErMin= 4 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.252D+00 0.287D+00 0.469D+00 Coeff: -0.707D-02 0.252D+00 0.287D+00 0.469D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.91D-06 DE=-2.71D-09 OVMax= 3.60D-06 Cycle 5 Pass 1 IDiag 1: E= -1458.04691809181 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691809181 IErMin= 5 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.938D-01 0.121D+00 0.252D+00 0.537D+00 Coeff: -0.361D-02 0.938D-01 0.121D+00 0.252D+00 0.537D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=2.02D-06 DE=-1.45D-10 OVMax= 3.04D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691809177 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691809181 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 7.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.985D-02 0.208D-01 0.633D-01 0.408D+00 0.499D+00 Coeff: -0.739D-03 0.985D-02 0.208D-01 0.633D-01 0.408D+00 0.499D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.15D-06 DE= 3.82D-11 OVMax= 2.42D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691809181 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1458.04691809181 IErMin= 7 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-04-0.990D-02-0.689D-02-0.384D-02 0.150D+00 0.318D+00 Coeff-Com: 0.553D+00 Coeff: 0.967D-04-0.990D-02-0.689D-02-0.384D-02 0.150D+00 0.318D+00 Coeff: 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=2.71D-07 DE=-3.73D-11 OVMax= 5.91D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 7 cycles Convg = 0.6440D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935069670D+02 PE=-8.035015613530D+03 EE= 3.585337044813D+03 Leave Link 502 at Thu Jul 31 02:00:48 2008, MaxMem= 1009254400 cpu: 463.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54217597D-01 Leave Link 801 at Thu Jul 31 02:00:59 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.39D+02 Max=5.63D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.20D+03 Max=6.82D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=5.95D+03 Max=7.24D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.44D+04 Max=1.29D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.66D+04 Max=4.68D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.26D+05 Max=1.05D+07 LinEq1: Iter= 15 NonCon= 21 RMS=2.65D+05 Max=1.36D+07 LinEq1: Iter= 16 NonCon= 21 RMS=3.33D+05 Max=4.35D+07 LinEq1: Iter= 17 NonCon= 21 RMS=5.25D+05 Max=3.71D+07 LinEq1: Iter= 18 NonCon= 21 RMS=6.27D+05 Max=4.74D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.21D+06 Max=8.07D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.46D+06 Max=1.60D+08 LinEq1: Iter= 21 NonCon= 18 RMS=2.16D+06 Max=1.78D+08 LinEq1: Iter= 22 NonCon= 18 RMS=1.37D+06 Max=9.38D+07 LinEq1: Iter= 23 NonCon= 18 RMS=2.10D+06 Max=1.95D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.19D+06 Max=2.99D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.29D+06 Max=4.09D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.81D+06 Max=9.36D+07 LinEq1: Iter= 27 NonCon= 18 RMS=6.63D+05 Max=2.63D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.21D+05 Max=5.35D+07 LinEq1: Iter= 29 NonCon= 18 RMS=2.93D+05 Max=2.93D+07 LinEq1: Iter= 30 NonCon= 18 RMS=4.84D+05 Max=4.97D+07 LinEq1: Iter= 31 NonCon= 18 RMS=4.84D+05 Max=3.67D+07 LinEq1: Iter= 32 NonCon= 18 RMS=6.32D+05 Max=4.85D+07 LinEq1: Iter= 33 NonCon= 18 RMS=4.37D+05 Max=2.87D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.23D+05 Max=1.42D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.12D+05 Max=1.10D+07 LinEq1: Iter= 36 NonCon= 16 RMS=1.73D+05 Max=8.38D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.48D+05 Max=7.96D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.06D+05 Max=5.88D+06 LinEq1: Iter= 39 NonCon= 15 RMS=9.09D+04 Max=4.22D+06 LinEq1: Iter= 40 NonCon= 13 RMS=7.62D+04 Max=4.05D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.37D+04 Max=2.25D+06 LinEq1: Iter= 42 NonCon= 11 RMS=3.02D+04 Max=1.88D+06 LinEq1: Iter= 43 NonCon= 9 RMS=1.93D+04 Max=1.29D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.04D+04 Max=4.02D+05 LinEq1: Iter= 45 NonCon= 9 RMS=6.95D+03 Max=3.26D+05 LinEq1: Iter= 46 NonCon= 9 RMS=3.53D+03 Max=1.29D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.25D+03 Max=5.59D+04 LinEq1: Iter= 48 NonCon= 9 RMS=1.24D+03 Max=3.69D+04 LinEq1: Iter= 49 NonCon= 9 RMS=7.87D+02 Max=3.16D+04 LinEq1: Iter= 50 NonCon= 9 RMS=3.87D+02 Max=1.63D+04 LinEq1: Iter= 51 NonCon= 9 RMS=2.18D+02 Max=1.44D+04 LinEq1: Iter= 52 NonCon= 9 RMS=1.13D+02 Max=5.76D+03 LinEq1: Iter= 53 NonCon= 9 RMS=7.60D+01 Max=3.08D+03 LinEq1: Iter= 54 NonCon= 9 RMS=6.89D+01 Max=3.11D+03 LinEq1: Iter= 55 NonCon= 9 RMS=3.24D+01 Max=1.56D+03 LinEq1: Iter= 56 NonCon= 9 RMS=1.54D+01 Max=7.44D+02 LinEq1: Iter= 57 NonCon= 9 RMS=7.06D+00 Max=3.68D+02 LinEq1: Iter= 58 NonCon= 9 RMS=2.25D+00 Max=1.12D+02 LinEq1: Iter= 59 NonCon= 9 RMS=8.43D-01 Max=4.05D+01 LinEq1: Iter= 60 NonCon= 8 RMS=3.01D-01 Max=1.20D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.67D-01 Max=6.86D+00 LinEq1: Iter= 62 NonCon= 6 RMS=6.26D-02 Max=3.66D+00 LinEq1: Iter= 63 NonCon= 6 RMS=2.31D-02 Max=9.22D-01 LinEq1: Iter= 64 NonCon= 6 RMS=1.02D-02 Max=6.45D-01 LinEq1: Iter= 65 NonCon= 6 RMS=5.85D-03 Max=3.66D-01 LinEq1: Iter= 66 NonCon= 6 RMS=2.04D-03 Max=1.21D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.06D-03 Max=3.48D-02 LinEq1: Iter= 68 NonCon= 6 RMS=3.43D-04 Max=1.17D-02 LinEq1: Iter= 69 NonCon= 6 RMS=1.30D-04 Max=4.71D-03 LinEq1: Iter= 70 NonCon= 6 RMS=5.02D-05 Max=2.02D-03 LinEq1: Iter= 71 NonCon= 5 RMS=2.24D-05 Max=9.96D-04 LinEq1: Iter= 72 NonCon= 3 RMS=7.71D-06 Max=4.95D-04 LinEq1: Iter= 73 NonCon= 3 RMS=2.12D-06 Max=1.07D-04 LinEq1: Iter= 74 NonCon= 3 RMS=8.22D-07 Max=3.33D-05 LinEq1: Iter= 75 NonCon= 3 RMS=3.81D-07 Max=2.20D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.29D-07 Max=6.96D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.73D-08 Max=2.93D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.26D-08 Max=1.07D-06 LinEq1: Iter= 79 NonCon= 2 RMS=7.15D-09 Max=3.28D-07 LinEq1: Iter= 80 NonCon= 2 RMS=2.72D-09 Max=1.57D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.06D-09 Max=5.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348590D+03 2 0.758026D-02 0.348736D+03 3 0.369213D-04 -0.439265D-02 0.564039D+03 Isotropic polarizability for W= 0.000000 420.46 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387272D+03 2 0.967166D-02 0.387458D+03 3 -0.645027D-03 -0.661003D-02 0.693096D+03 Isotropic polarizability for W= 0.058042 489.28 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414686D+03 2 0.114938D-01 0.414907D+03 3 -0.221022D-02 -0.921904D-02 0.815349D+03 Isotropic polarizability for W= 0.072323 548.31 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466992D+03 2 0.163069D-01 0.467301D+03 3 -0.956782D-01 -0.699584D-01 0.230458D+04 Isotropic polarizability for W= 0.088645 1079.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738163D+03 2 -0.434927D+00 0.730645D+03 3 -0.146097D+02 -0.534967D+00 -0.189263D+06 Isotropic polarizability for W= 0.123144 -62598.05 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.289642D+03 2 0.594931D+01 0.398853D+03 3 0.181339D-01 0.108102D+00 -0.680140D+03 Isotropic polarizability for W= 0.140195 2.78 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152277D+05 2 0.164448D+02 0.155831D+05 3 0.354230D+01 -0.109795D+01 0.423724D+04 Isotropic polarizability for W= 0.154452 11682.70 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348590D+03 0.758026D-02 0.369213D-04 2 0.758026D-02 0.348736D+03-0.439265D-02 3 0.369213D-04-0.439265D-02 0.564039D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387272D+03 0.967166D-02-0.645027D-03 2 0.967166D-02 0.387458D+03-0.661003D-02 3-0.645027D-03-0.661003D-02 0.693096D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414686D+03 0.114938D-01-0.221022D-02 2 0.114938D-01 0.414907D+03-0.921904D-02 3-0.221022D-02-0.921904D-02 0.815349D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466992D+03 0.163069D-01-0.956782D-01 2 0.163069D-01 0.467301D+03-0.699584D-01 3-0.956782D-01-0.699584D-01 0.230458D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738163D+03-0.434927D+00-0.146097D+02 2-0.434927D+00 0.730645D+03-0.534967D+00 3-0.146097D+02-0.534967D+00-0.189263D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.289642D+03 0.594931D+01 0.181339D-01 2 0.594931D+01 0.398853D+03 0.108102D+00 3 0.181339D-01 0.108102D+00-0.680140D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152277D+05 0.164448D+02 0.354230D+01 2 0.164448D+02 0.155831D+05-0.109795D+01 3 0.354230D+01-0.109795D+01 0.423724D+04 Leave Link 1002 at Thu Jul 31 04:37:08 2008, MaxMem= 1009254400 cpu: 36465.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59831 -3.59820 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23699 Alpha occ. eigenvalues -- -2.23688 -2.23572 -2.23572 -2.23562 -2.23562 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37246 -0.37081 -0.36907 -0.36906 -0.36079 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34129 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32848 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31953 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31012 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23867 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05940 -0.01927 -0.01927 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00109 0.00381 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03604 0.03605 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04277 0.04989 0.05326 0.05422 0.05422 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09466 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15136 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20745 0.20833 0.20835 0.24055 Alpha virt. eigenvalues -- 0.24062 0.25169 0.26070 0.26073 0.27238 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51025 0.52318 0.55374 0.55375 Alpha virt. eigenvalues -- 0.56133 0.56142 0.57381 0.57406 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65536 0.65558 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65904 0.65907 0.69423 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71185 0.71186 0.73416 0.73428 0.73994 Alpha virt. eigenvalues -- 0.73996 0.78371 0.84192 0.84211 0.87839 Alpha virt. eigenvalues -- 0.87844 0.88938 0.90135 0.90152 0.93179 Alpha virt. eigenvalues -- 0.93189 0.93204 0.98948 0.98957 1.02387 Alpha virt. eigenvalues -- 1.02415 1.04481 1.04492 1.08247 1.08568 Alpha virt. eigenvalues -- 1.08595 1.10362 1.10402 1.11722 1.19878 Alpha virt. eigenvalues -- 1.38636 1.56046 1.56136 1.67345 1.80973 Alpha virt. eigenvalues -- 1.81018 2.80536 2.80616 3.12496 3.73748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913153 -0.005354 -0.003158 -0.003153 -0.003251 0.080639 2 Ag -0.005354 18.912577 0.080645 0.080632 0.080755 -0.003254 3 Ag -0.003158 0.080645 18.607733 0.011245 0.048206 0.011472 4 Ag -0.003153 0.080632 0.011245 18.607735 0.048173 0.064504 5 Ag -0.003251 0.080755 0.048206 0.048173 18.608572 0.064906 6 Ag 0.080639 -0.003254 0.011472 0.064504 0.064906 18.608248 7 Ag 0.080620 -0.003241 0.064467 0.011464 0.064856 0.047953 8 Ag 0.080622 -0.003252 0.064507 0.011469 0.011523 0.011521 9 Ag 0.080622 -0.003246 0.011466 0.064463 0.011518 0.048180 10 Ag -0.003249 0.080766 0.048178 0.048194 0.011603 0.011525 7 8 9 10 1 Ag 0.080620 0.080622 0.080622 -0.003249 2 Ag -0.003241 -0.003252 -0.003246 0.080766 3 Ag 0.064467 0.064507 0.011466 0.048178 4 Ag 0.011464 0.011469 0.064463 0.048194 5 Ag 0.064856 0.011523 0.011518 0.011603 6 Ag 0.047953 0.011521 0.048180 0.011525 7 Ag 18.608155 0.048167 0.011483 0.011518 8 Ag 0.048167 18.608259 0.047958 0.064898 9 Ag 0.011483 0.047958 18.608165 0.064865 10 Ag 0.011518 0.064898 0.064865 18.608557 Mulliken atomic charges: 1 1 Ag -0.217491 2 Ag -0.217027 3 Ag 0.055239 4 Ag 0.055275 5 Ag 0.053138 6 Ag 0.054307 7 Ag 0.054558 8 Ag 0.054327 9 Ag 0.054528 10 Ag 0.053145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217491 2 Ag -0.217027 3 Ag 0.055239 4 Ag 0.055275 5 Ag 0.053138 6 Ag 0.054307 7 Ag 0.054558 8 Ag 0.054327 9 Ag 0.054528 10 Ag 0.053145 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12040.1197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0041 Tot= 0.0041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6561 YY= -194.6250 ZZ= -206.1266 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8131 YY= 3.8442 ZZ= -7.6574 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0152 ZZZ= -1991.4860 XYY= 0.0123 XXY= -0.0055 XXZ= -626.9193 XZZ= 0.0209 YZZ= -0.0052 YYZ= -626.7790 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5231 YYYY= -2146.3309 ZZZZ=-17544.1840 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 0.1631 ZZZY= -0.0393 XXYY= -715.1566 XXZZ= -3118.0920 YYZZ= -3117.7488 XXYZ= -0.0126 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451738143659D+03 E-N=-8.035015635335D+03 KE= 5.398935069670D+02 Exact polarizability: 348.590 0.008 348.736 0.000 -0.004 564.039 Approx polarizability: 935.708 0.022 936.159 0.008 -0.0131492.122 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 04:37:24 2008, MaxMem= 1009254400 cpu: 14.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Leave Link 106 at Thu Jul 31 04:37:58 2008, MaxMem= 1009254400 cpu: 39.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9294972186 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 04:38:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 04:38:40 2008, MaxMem= 1009254400 cpu: 47.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 04:38:51 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 04:39:04 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691822316 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691822316 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=7.63D-05 OVMax= 8.49D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691825309 Delta-E= -0.000000029932 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691825309 IErMin= 2 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00 0.881D+00 Coeff: 0.119D+00 0.881D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=2.14D-05 DE=-2.99D-08 OVMax= 2.29D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691825328 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691825328 IErMin= 2 ErrMin= 5.09D-06 ErrMax= 5.48D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.502D+00 0.502D+00 Coeff: -0.391D-02 0.502D+00 0.502D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=1.44D-05 DE=-1.87D-10 OVMax= 1.77D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691825608 Delta-E= -0.000000002802 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691825608 IErMin= 4 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.251D+00 0.286D+00 0.470D+00 Coeff: -0.707D-02 0.251D+00 0.286D+00 0.470D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=3.00D-06 DE=-2.80D-09 OVMax= 3.52D-06 Cycle 5 Pass 1 IDiag 1: E= -1458.04691825620 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691825620 IErMin= 5 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 7.60D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.928D-01 0.120D+00 0.251D+00 0.541D+00 Coeff: -0.358D-02 0.928D-01 0.120D+00 0.251D+00 0.541D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=1.99D-06 DE=-1.19D-10 OVMax= 3.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691825620 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691825620 IErMin= 6 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 7.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.980D-02 0.207D-01 0.632D-01 0.411D+00 0.497D+00 Coeff: -0.737D-03 0.980D-02 0.207D-01 0.632D-01 0.411D+00 0.497D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.15D-06 DE=-1.36D-12 OVMax= 2.40D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691825620 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691825620 IErMin= 7 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-04-0.988D-02-0.688D-02-0.381D-02 0.151D+00 0.319D+00 Coeff-Com: 0.551D+00 Coeff: 0.962D-04-0.988D-02-0.688D-02-0.381D-02 0.151D+00 0.319D+00 Coeff: 0.551D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=2.74D-07 DE=-5.00D-12 OVMax= 5.95D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 7 cycles Convg = 0.6473D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935073328D+02 PE=-8.035396538130D+03 EE= 3.585526615322D+03 Leave Link 502 at Thu Jul 31 04:41:18 2008, MaxMem= 1009254400 cpu: 474.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54195018D-01 Leave Link 801 at Thu Jul 31 04:41:30 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.25D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.36D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+02 Max=2.48D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.36D+02 Max=5.68D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.18D+03 Max=6.80D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.29D+03 Max=3.06D+05 LinEq1: Iter= 11 NonCon= 21 RMS=6.26D+03 Max=6.88D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.11D+04 Max=2.32D+06 LinEq1: Iter= 13 NonCon= 21 RMS=6.26D+04 Max=6.03D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.42D+05 Max=1.03D+07 LinEq1: Iter= 15 NonCon= 21 RMS=2.78D+05 Max=1.58D+07 LinEq1: Iter= 16 NonCon= 21 RMS=3.09D+05 Max=4.12D+07 LinEq1: Iter= 17 NonCon= 21 RMS=5.81D+05 Max=4.52D+07 LinEq1: Iter= 18 NonCon= 21 RMS=1.07D+06 Max=8.87D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.44D+06 Max=7.94D+07 LinEq1: Iter= 20 NonCon= 20 RMS=1.64D+06 Max=1.90D+08 LinEq1: Iter= 21 NonCon= 18 RMS=2.27D+06 Max=1.81D+08 LinEq1: Iter= 22 NonCon= 18 RMS=1.46D+06 Max=9.59D+07 LinEq1: Iter= 23 NonCon= 18 RMS=2.39D+06 Max=2.29D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.24D+06 Max=3.11D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.75D+06 Max=4.75D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.98D+06 Max=9.71D+07 LinEq1: Iter= 27 NonCon= 18 RMS=6.83D+05 Max=2.73D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.38D+05 Max=5.51D+07 LinEq1: Iter= 29 NonCon= 18 RMS=3.18D+05 Max=3.31D+07 LinEq1: Iter= 30 NonCon= 18 RMS=5.26D+05 Max=5.10D+07 LinEq1: Iter= 31 NonCon= 18 RMS=5.10D+05 Max=3.49D+07 LinEq1: Iter= 32 NonCon= 18 RMS=6.43D+05 Max=4.95D+07 LinEq1: Iter= 33 NonCon= 18 RMS=4.18D+05 Max=2.76D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.40D+05 Max=1.32D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.91D+05 Max=1.08D+07 LinEq1: Iter= 36 NonCon= 16 RMS=1.89D+05 Max=9.56D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.16D+05 Max=8.71D+06 LinEq1: Iter= 38 NonCon= 15 RMS=9.78D+04 Max=6.04D+06 LinEq1: Iter= 39 NonCon= 15 RMS=8.13D+04 Max=3.67D+06 LinEq1: Iter= 40 NonCon= 13 RMS=7.24D+04 Max=4.40D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.45D+04 Max=2.18D+06 LinEq1: Iter= 42 NonCon= 10 RMS=3.10D+04 Max=1.95D+06 LinEq1: Iter= 43 NonCon= 10 RMS=2.02D+04 Max=1.34D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.07D+04 Max=4.10D+05 LinEq1: Iter= 45 NonCon= 9 RMS=7.14D+03 Max=3.49D+05 LinEq1: Iter= 46 NonCon= 9 RMS=3.57D+03 Max=1.24D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.08D+03 Max=4.33D+04 LinEq1: Iter= 48 NonCon= 9 RMS=1.05D+03 Max=3.50D+04 LinEq1: Iter= 49 NonCon= 9 RMS=5.87D+02 Max=2.98D+04 LinEq1: Iter= 50 NonCon= 9 RMS=3.98D+02 Max=2.07D+04 LinEq1: Iter= 51 NonCon= 9 RMS=1.91D+02 Max=1.03D+04 LinEq1: Iter= 52 NonCon= 9 RMS=9.21D+01 Max=4.05D+03 LinEq1: Iter= 53 NonCon= 9 RMS=6.59D+01 Max=3.03D+03 LinEq1: Iter= 54 NonCon= 9 RMS=5.89D+01 Max=2.56D+03 LinEq1: Iter= 55 NonCon= 9 RMS=3.46D+01 Max=1.32D+03 LinEq1: Iter= 56 NonCon= 9 RMS=1.61D+01 Max=7.79D+02 LinEq1: Iter= 57 NonCon= 9 RMS=7.30D+00 Max=3.68D+02 LinEq1: Iter= 58 NonCon= 9 RMS=2.29D+00 Max=1.14D+02 LinEq1: Iter= 59 NonCon= 9 RMS=8.63D-01 Max=4.14D+01 LinEq1: Iter= 60 NonCon= 8 RMS=3.00D-01 Max=1.21D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.63D-01 Max=6.62D+00 LinEq1: Iter= 62 NonCon= 6 RMS=6.19D-02 Max=3.82D+00 LinEq1: Iter= 63 NonCon= 6 RMS=2.38D-02 Max=9.59D-01 LinEq1: Iter= 64 NonCon= 6 RMS=1.16D-02 Max=6.50D-01 LinEq1: Iter= 65 NonCon= 6 RMS=6.44D-03 Max=4.19D-01 LinEq1: Iter= 66 NonCon= 6 RMS=3.21D-03 Max=1.70D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.16D-03 Max=5.13D-02 LinEq1: Iter= 68 NonCon= 6 RMS=3.51D-04 Max=1.27D-02 LinEq1: Iter= 69 NonCon= 6 RMS=1.27D-04 Max=4.33D-03 LinEq1: Iter= 70 NonCon= 6 RMS=5.00D-05 Max=2.12D-03 LinEq1: Iter= 71 NonCon= 4 RMS=2.17D-05 Max=9.66D-04 LinEq1: Iter= 72 NonCon= 3 RMS=7.24D-06 Max=4.56D-04 LinEq1: Iter= 73 NonCon= 3 RMS=2.09D-06 Max=1.04D-04 LinEq1: Iter= 74 NonCon= 3 RMS=8.46D-07 Max=3.38D-05 LinEq1: Iter= 75 NonCon= 3 RMS=3.94D-07 Max=2.33D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.32D-07 Max=7.34D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.60D-08 Max=2.94D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.58D-08 Max=1.12D-06 LinEq1: Iter= 79 NonCon= 2 RMS=7.21D-09 Max=3.33D-07 LinEq1: Iter= 80 NonCon= 1 RMS=2.22D-09 Max=1.02D-07 LinEq1: Iter= 81 NonCon= 0 RMS=8.50D-10 Max=3.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348576D+03 2 0.758002D-02 0.348722D+03 3 0.403702D-04 -0.438719D-02 0.563841D+03 Isotropic polarizability for W= 0.000000 420.38 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387256D+03 2 0.967151D-02 0.387442D+03 3 -0.638101D-03 -0.660072D-02 0.692762D+03 Isotropic polarizability for W= 0.058042 489.15 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414669D+03 2 0.114937D-01 0.414890D+03 3 -0.219670D-02 -0.920350D-02 0.814812D+03 Isotropic polarizability for W= 0.072323 548.12 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466975D+03 2 0.163082D-01 0.467284D+03 3 -0.947857D-01 -0.693516D-01 0.228936D+04 Isotropic polarizability for W= 0.088645 1074.54 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738951D+03 2 -0.445776D+00 0.731241D+03 3 -0.150691D+02 -0.591800D+00 -0.192796D+06 Isotropic polarizability for W= 0.123144 -63775.42 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.319933D+03 2 0.559397D+01 0.423020D+03 3 0.177994D-01 0.106475D+00 -0.680254D+03 Isotropic polarizability for W= 0.140195 20.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153115D+05 2 0.166228D+02 0.156705D+05 3 0.344790D+01 -0.104438D+01 0.408586D+04 Isotropic polarizability for W= 0.154452 11689.27 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348576D+03 0.758002D-02 0.403702D-04 2 0.758002D-02 0.348722D+03-0.438719D-02 3 0.403702D-04-0.438719D-02 0.563841D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387256D+03 0.967151D-02-0.638101D-03 2 0.967151D-02 0.387442D+03-0.660072D-02 3-0.638101D-03-0.660072D-02 0.692762D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414669D+03 0.114937D-01-0.219670D-02 2 0.114937D-01 0.414890D+03-0.920350D-02 3-0.219670D-02-0.920350D-02 0.814812D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466975D+03 0.163082D-01-0.947857D-01 2 0.163082D-01 0.467284D+03-0.693516D-01 3-0.947857D-01-0.693516D-01 0.228936D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738951D+03-0.445776D+00-0.150691D+02 2-0.445776D+00 0.731241D+03-0.591800D+00 3-0.150691D+02-0.591800D+00-0.192796D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.319933D+03 0.559397D+01 0.177994D-01 2 0.559397D+01 0.423020D+03 0.106475D+00 3 0.177994D-01 0.106475D+00-0.680254D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153115D+05 0.166228D+02 0.344790D+01 2 0.166228D+02 0.156705D+05-0.104438D+01 3 0.344790D+01-0.104438D+01 0.408586D+04 Leave Link 1002 at Thu Jul 31 07:17:45 2008, MaxMem= 1009254400 cpu: 36373.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59828 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23696 -2.23571 -2.23571 -2.23570 -2.23569 Alpha occ. eigenvalues -- -0.38412 -0.38248 -0.38205 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37258 -0.37251 Alpha occ. eigenvalues -- -0.37249 -0.37083 -0.36909 -0.36908 -0.36081 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35084 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34137 -0.33609 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31957 -0.31957 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31956 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31330 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21084 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05935 -0.01927 -0.01926 -0.00833 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00105 0.00380 0.00386 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07754 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15138 0.15138 0.19684 0.19891 Alpha virt. eigenvalues -- 0.19892 0.20757 0.20839 0.20841 0.24057 Alpha virt. eigenvalues -- 0.24064 0.25182 0.26076 0.26079 0.27238 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51034 0.52326 0.55371 0.55375 Alpha virt. eigenvalues -- 0.56141 0.56150 0.57388 0.57413 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65535 0.65557 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65910 0.65913 0.69438 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71194 0.71195 0.73432 0.73434 0.73991 Alpha virt. eigenvalues -- 0.73993 0.78388 0.84202 0.84221 0.87840 Alpha virt. eigenvalues -- 0.87841 0.88940 0.90137 0.90155 0.93188 Alpha virt. eigenvalues -- 0.93207 0.93207 0.98949 0.98957 1.02398 Alpha virt. eigenvalues -- 1.02426 1.04497 1.04509 1.08232 1.08570 Alpha virt. eigenvalues -- 1.08588 1.10376 1.10415 1.11721 1.19877 Alpha virt. eigenvalues -- 1.38649 1.56052 1.56136 1.67315 1.80923 Alpha virt. eigenvalues -- 1.80968 2.80509 2.80589 3.12534 3.73753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913271 -0.005392 -0.003145 -0.003140 -0.003238 0.080622 2 Ag -0.005392 18.912722 0.080604 0.080591 0.080717 -0.003197 3 Ag -0.003145 0.080604 18.607729 0.011297 0.048126 0.011452 4 Ag -0.003140 0.080591 0.011297 18.607731 0.048092 0.064530 5 Ag -0.003238 0.080717 0.048126 0.048092 18.608567 0.064932 6 Ag 0.080622 -0.003197 0.011452 0.064530 0.064932 18.608250 7 Ag 0.080602 -0.003183 0.064492 0.011443 0.064882 0.047958 8 Ag 0.080605 -0.003195 0.064533 0.011449 0.011503 0.011524 9 Ag 0.080604 -0.003189 0.011445 0.064489 0.011498 0.048185 10 Ag -0.003236 0.080728 0.048098 0.048114 0.011656 0.011505 7 8 9 10 1 Ag 0.080602 0.080605 0.080604 -0.003236 2 Ag -0.003183 -0.003195 -0.003189 0.080728 3 Ag 0.064492 0.064533 0.011445 0.048098 4 Ag 0.011443 0.011449 0.064489 0.048114 5 Ag 0.064882 0.011503 0.011498 0.011656 6 Ag 0.047958 0.011524 0.048185 0.011505 7 Ag 18.608157 0.048173 0.011486 0.011498 8 Ag 0.048173 18.608261 0.047963 0.064924 9 Ag 0.011486 0.047963 18.608167 0.064891 10 Ag 0.011498 0.064924 0.064891 18.608551 Mulliken atomic charges: 1 1 Ag -0.217553 2 Ag -0.217207 3 Ag 0.055368 4 Ag 0.055404 5 Ag 0.053265 6 Ag 0.054240 7 Ag 0.054491 8 Ag 0.054260 9 Ag 0.054461 10 Ag 0.053272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217553 2 Ag -0.217207 3 Ag 0.055368 4 Ag 0.055404 5 Ag 0.053265 6 Ag 0.054240 7 Ag 0.054491 8 Ag 0.054260 9 Ag 0.054461 10 Ag 0.053272 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.3058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6574 YY= -194.6263 ZZ= -206.1034 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8050 YY= 3.8361 ZZ= -7.6410 XY= 0.0016 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0152 ZZZ= -1991.1719 XYY= 0.0123 XXY= -0.0055 XXZ= -626.8812 XZZ= 0.0209 YZZ= -0.0052 YYZ= -626.7410 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5457 YYYY= -2146.3537 ZZZZ=-17539.5362 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 0.1631 ZZZY= -0.0393 XXYY= -715.1616 XXZZ= -3117.5464 YYZZ= -3117.2034 XXYZ= -0.0126 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451929497219D+03 E-N=-8.035396516379D+03 KE= 5.398935073328D+02 Exact polarizability: 348.576 0.008 348.722 0.000 -0.004 563.841 Approx polarizability: 935.690 0.022 936.142 0.008 -0.0131491.546 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 07:18:00 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Leave Link 106 at Thu Jul 31 07:18:21 2008, MaxMem= 1009254400 cpu: 19.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7462620757 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 07:18:32 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 07:18:55 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 07:19:07 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 07:19:22 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691808654 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691808654 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.05D-04 OVMax= 9.39D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691812273 Delta-E= -0.000000036189 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691812273 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.32D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.62D-08 OVMax= 2.99D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691812432 Delta-E= -0.000000001592 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691812432 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.443D+00 0.568D+00 Coeff: -0.105D-01 0.443D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=1.30D-05 DE=-1.59D-09 OVMax= 2.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691812677 Delta-E= -0.000000002451 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691812677 IErMin= 4 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.254D+00 0.353D+00 0.402D+00 Coeff: -0.928D-02 0.254D+00 0.353D+00 0.402D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.21D-06 DE=-2.45D-09 OVMax= 1.11D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691812694 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691812694 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.934D-01 0.149D+00 0.248D+00 0.515D+00 Coeff: -0.475D-02 0.934D-01 0.149D+00 0.248D+00 0.515D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=2.65D-06 DE=-1.71D-10 OVMax= 5.18D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691812699 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691812699 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.999D-02 0.290D-03 0.590D-01 0.385D+00 0.566D+00 Coeff: -0.361D-03-0.999D-02 0.290D-03 0.590D-01 0.385D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.18D-06 DE=-4.37D-11 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691812699 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691812699 IErMin= 7 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 4.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.174D-01-0.189D-01 0.257D-02 0.118D+00 0.281D+00 Coeff-Com: 0.635D+00 Coeff: 0.422D-03-0.174D-01-0.189D-01 0.257D-02 0.118D+00 0.281D+00 Coeff: 0.635D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.37D-07 DE= 1.82D-12 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691812702 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691812702 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.799D-02-0.965D-02-0.532D-02 0.138D-01 0.711D-01 Coeff-Com: 0.332D+00 0.606D+00 Coeff: 0.253D-03-0.799D-02-0.965D-02-0.532D-02 0.138D-01 0.711D-01 Coeff: 0.332D+00 0.606D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.42D-07 DE=-3.73D-11 OVMax= 5.98D-07 SCF Done: E(RB+HF-LYP) = -1458.04691813 A.U. after 8 cycles Convg = 0.4386D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934561802D+02 PE=-8.035031889583D+03 EE= 3.585345253200D+03 Leave Link 502 at Thu Jul 31 07:21:39 2008, MaxMem= 1009254400 cpu: 483.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204977D-01 Leave Link 801 at Thu Jul 31 07:21:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.95D+00 Max=1.24D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.83D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.22D+01 Max=5.22D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.22D+02 Max=1.32D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.92D+02 Max=2.47D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.39D+02 Max=5.50D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.39D+03 Max=1.95D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.12D+03 Max=6.72D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.26D+03 Max=3.92D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.23D+03 Max=7.24D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.28D+04 Max=3.14D+06 LinEq1: Iter= 13 NonCon= 21 RMS=9.78D+04 Max=8.87D+06 LinEq1: Iter= 14 NonCon= 21 RMS=2.06D+05 Max=1.63D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.73D+05 Max=3.35D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.16D+06 Max=9.75D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.39D+06 Max=3.10D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.69D+06 Max=1.84D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.57D+06 Max=4.06D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.51D+06 Max=2.58D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.93D+06 Max=1.65D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.14D+06 Max=3.59D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.84D+06 Max=2.96D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.86D+06 Max=4.97D+08 LinEq1: Iter= 25 NonCon= 18 RMS=8.12D+06 Max=5.63D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.44D+06 Max=1.39D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.54D+06 Max=1.19D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.10D+06 Max=9.82D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.53D+06 Max=1.16D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.83D+06 Max=1.46D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.78D+06 Max=3.25D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.38D+06 Max=6.62D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.70D+05 Max=5.24D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.54D+05 Max=2.61D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.85D+05 Max=1.68D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.15D+05 Max=2.53D+07 LinEq1: Iter= 37 NonCon= 16 RMS=1.91D+05 Max=9.78D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.90D+05 Max=8.79D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.64D+05 Max=6.37D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.15D+05 Max=6.82D+06 LinEq1: Iter= 41 NonCon= 12 RMS=6.01D+04 Max=3.10D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.99D+04 Max=2.46D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.05D+04 Max=1.43D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.01D+04 Max=1.03D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.08D+04 Max=1.05D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.32D+04 Max=7.35D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.10D+04 Max=6.54D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.15D+03 Max=1.06D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.30D+03 Max=5.35D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.13D+02 Max=3.64D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.56D+02 Max=1.41D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.41D+02 Max=1.50D+04 LinEq1: Iter= 53 NonCon= 9 RMS=2.10D+02 Max=7.30D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.34D+02 Max=4.86D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.51D+01 Max=3.59D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.69D+01 Max=2.45D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.88D+01 Max=8.39D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.05D+01 Max=3.89D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.96D+00 Max=2.28D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.13D+00 Max=7.65D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.13D+00 Max=4.42D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.52D-01 Max=1.79D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.67D-01 Max=6.76D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.81D-02 Max=2.04D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.48D-02 Max=9.38D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.41D-03 Max=4.01D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.36D-03 Max=1.43D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.19D-04 Max=3.57D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.41D-04 Max=2.51D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.19D-04 Max=4.27D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.15D-05 Max=1.14D-03 LinEq1: Iter= 72 NonCon= 5 RMS=1.48D-05 Max=5.13D-04 LinEq1: Iter= 73 NonCon= 3 RMS=4.82D-06 Max=2.12D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.61D-06 Max=6.59D-05 LinEq1: Iter= 75 NonCon= 3 RMS=5.02D-07 Max=2.23D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.40D-07 Max=6.81D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.11D-08 Max=2.19D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.50D-08 Max=8.03D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.41D-09 Max=4.55D-07 LinEq1: Iter= 80 NonCon= 3 RMS=4.32D-09 Max=1.66D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.51D-09 Max=4.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348621D+03 2 0.757952D-02 0.348735D+03 3 0.149715D-01 -0.439041D-02 0.563953D+03 Isotropic polarizability for W= 0.000000 420.44 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387311D+03 2 0.967082D-02 0.387456D+03 3 0.182264D-01 -0.660633D-02 0.692951D+03 Isotropic polarizability for W= 0.058042 489.24 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414733D+03 2 0.114934D-01 0.414905D+03 3 0.176625D-01 -0.921242D-02 0.815118D+03 Isotropic polarizability for W= 0.072323 548.25 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467058D+03 2 0.163227D-01 0.467300D+03 3 -0.296356D+00 -0.697477D-01 0.229940D+04 Isotropic polarizability for W= 0.088645 1077.92 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737398D+03 2 -0.436740D+00 0.731401D+03 3 -0.721397D+02 -0.277044D+00 -0.189418D+06 Isotropic polarizability for W= 0.123144 -62649.86 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.332745D+03 2 0.556575D+01 0.413990D+03 3 -0.425293D+00 0.109688D+00 -0.679985D+03 Isotropic polarizability for W= 0.140195 22.25 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153758D+05 2 0.166500D+02 0.156489D+05 3 0.394684D+02 -0.105287D+01 0.421440D+04 Isotropic polarizability for W= 0.154452 11746.38 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348621D+03 0.757952D-02 0.149715D-01 2 0.757952D-02 0.348735D+03-0.439041D-02 3 0.149715D-01-0.439041D-02 0.563953D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387311D+03 0.967082D-02 0.182264D-01 2 0.967082D-02 0.387456D+03-0.660633D-02 3 0.182264D-01-0.660633D-02 0.692951D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414733D+03 0.114934D-01 0.176625D-01 2 0.114934D-01 0.414905D+03-0.921242D-02 3 0.176625D-01-0.921242D-02 0.815118D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467058D+03 0.163227D-01-0.296356D+00 2 0.163227D-01 0.467300D+03-0.697477D-01 3-0.296356D+00-0.697477D-01 0.229940D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737398D+03-0.436740D+00-0.721397D+02 2-0.436740D+00 0.731401D+03-0.277044D+00 3-0.721397D+02-0.277044D+00-0.189418D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.332745D+03 0.556575D+01-0.425293D+00 2 0.556575D+01 0.413990D+03 0.109688D+00 3-0.425293D+00 0.109688D+00-0.679985D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153758D+05 0.166500D+02 0.394684D+02 2 0.166500D+02 0.156489D+05-0.105287D+01 3 0.394684D+02-0.105287D+01 0.421440D+04 Leave Link 1002 at Thu Jul 31 10:00:28 2008, MaxMem= 1009254400 cpu: 36941.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61903 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25977 -2.25975 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38410 -0.38246 -0.38205 -0.38201 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37245 -0.37081 -0.36907 -0.36906 -0.36078 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33607 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32583 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31958 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09105 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01927 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00381 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00673 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04277 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09034 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11133 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11612 0.15136 0.15137 0.19683 0.19889 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24060 0.25174 0.26071 0.26073 0.27236 Alpha virt. eigenvalues -- 0.29009 0.29260 0.29271 0.33294 0.33301 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55371 0.55375 Alpha virt. eigenvalues -- 0.56136 0.56144 0.57385 0.57405 0.59444 Alpha virt. eigenvalues -- 0.59480 0.65536 0.65554 0.65639 0.65669 Alpha virt. eigenvalues -- 0.65908 0.65911 0.69431 0.70572 0.70805 Alpha virt. eigenvalues -- 0.71187 0.71189 0.73423 0.73431 0.73992 Alpha virt. eigenvalues -- 0.73992 0.78379 0.84197 0.84212 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88936 0.90136 0.90150 0.93186 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98947 0.98954 1.02393 Alpha virt. eigenvalues -- 1.02416 1.04488 1.04498 1.08241 1.08565 Alpha virt. eigenvalues -- 1.08603 1.10372 1.10401 1.11721 1.19882 Alpha virt. eigenvalues -- 1.38643 1.55978 1.56139 1.67338 1.80961 Alpha virt. eigenvalues -- 1.80994 2.80545 2.80604 3.12492 3.73701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913238 -0.005370 -0.003185 -0.003134 -0.003235 0.080631 2 Ag -0.005370 18.912672 0.080683 0.080605 0.080729 -0.003236 3 Ag -0.003185 0.080683 18.607723 0.011313 0.048249 0.011455 4 Ag -0.003134 0.080605 0.011313 18.607796 0.048092 0.064549 5 Ag -0.003235 0.080729 0.048249 0.048092 18.608426 0.064895 6 Ag 0.080631 -0.003236 0.011455 0.064549 0.064895 18.608302 7 Ag 0.080596 -0.003220 0.064565 0.011454 0.064838 0.047971 8 Ag 0.080598 -0.003231 0.064606 0.011459 0.011494 0.011526 9 Ag 0.080613 -0.003228 0.011448 0.064508 0.011498 0.048183 10 Ag -0.003232 0.080740 0.048221 0.048113 0.011594 0.011505 7 8 9 10 1 Ag 0.080596 0.080598 0.080613 -0.003232 2 Ag -0.003220 -0.003231 -0.003228 0.080740 3 Ag 0.064565 0.064606 0.011448 0.048221 4 Ag 0.011454 0.011459 0.064508 0.048113 5 Ag 0.064838 0.011494 0.011498 0.011594 6 Ag 0.047971 0.011526 0.048183 0.011505 7 Ag 18.608100 0.048110 0.011488 0.011489 8 Ag 0.048110 18.608204 0.047976 0.064879 9 Ag 0.011488 0.047976 18.608219 0.064854 10 Ag 0.011489 0.064879 0.064854 18.608410 Mulliken atomic charges: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.054922 4 Ag 0.055244 5 Ag 0.053422 6 Ag 0.054219 7 Ag 0.054609 8 Ag 0.054378 9 Ag 0.054440 10 Ag 0.053428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.054922 4 Ag 0.055244 5 Ag 0.053422 6 Ag 0.054219 7 Ag 0.054609 8 Ag 0.054378 9 Ag 0.054440 10 Ag 0.053428 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.0027 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6514 YY= -194.6274 ZZ= -206.1195 XY= 0.0016 XZ= 0.0091 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8147 YY= 3.8387 ZZ= -7.6534 XY= 0.0016 XZ= 0.0091 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.0152 ZZZ= -1991.3792 XYY= -0.0060 XXY= -0.0055 XXZ= -626.8744 XZZ= 0.0502 YZZ= -0.0052 YYZ= -626.7655 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.9368 YYYY= -2146.3642 ZZZZ=-17542.3429 XXXY= -0.0497 XXXZ= -0.0569 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.1972 ZZZY= -0.0393 XXYY= -715.2398 XXZZ= -3117.7670 YYZZ= -3117.5022 XXYZ= -0.0126 YYXZ= -0.0377 ZZXY= -0.0108 N-N= 2.451746262076D+03 E-N=-8.035031884936D+03 KE= 5.398934561802D+02 Exact polarizability: 348.621 0.008 348.735 0.015 -0.004 563.953 Approx polarizability: 935.819 0.022 936.165 0.090 -0.0131491.867 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 10:00:45 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 1. Leave Link 106 at Thu Jul 31 10:01:13 2008, MaxMem= 1009254400 cpu: 49.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9213556390 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 10:01:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 10:01:52 2008, MaxMem= 1009254400 cpu: 50.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 10:02:03 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. Leave Link 401 at Thu Jul 31 10:02:15 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691818986 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691818986 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.06D-04 OVMax= 9.39D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691822606 Delta-E= -0.000000036204 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691822606 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D+00 0.850D+00 Coeff: 0.150D+00 0.850D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.23D-05 DE=-3.62D-08 OVMax= 2.97D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691822765 Delta-E= -0.000000001587 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691822765 IErMin= 3 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.442D+00 0.568D+00 Coeff: -0.105D-01 0.442D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.30D-05 DE=-1.59D-09 OVMax= 2.42D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691823005 Delta-E= -0.000000002407 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691823005 IErMin= 4 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-02 0.253D+00 0.353D+00 0.404D+00 Coeff: -0.927D-02 0.253D+00 0.353D+00 0.404D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=6.14D-06 DE=-2.41D-09 OVMax= 1.09D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691823031 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691823031 IErMin= 5 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.927D-01 0.148D+00 0.248D+00 0.516D+00 Coeff: -0.473D-02 0.927D-01 0.148D+00 0.248D+00 0.516D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=2.64D-06 DE=-2.52D-10 OVMax= 5.16D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691823034 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691823034 IErMin= 6 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03-0.992D-02 0.351D-03 0.594D-01 0.388D+00 0.563D+00 Coeff: -0.363D-03-0.992D-02 0.351D-03 0.594D-01 0.388D+00 0.563D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.19D-06 DE=-3.59D-11 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691823033 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691823034 IErMin= 7 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 4.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.174D-01-0.189D-01 0.257D-02 0.119D+00 0.280D+00 Coeff-Com: 0.635D+00 Coeff: 0.421D-03-0.174D-01-0.189D-01 0.257D-02 0.119D+00 0.280D+00 Coeff: 0.635D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.37D-07 DE= 1.55D-11 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691823033 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691823034 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.789D-02-0.955D-02-0.534D-02 0.136D-01 0.700D-01 Coeff-Com: 0.328D+00 0.611D+00 Coeff: 0.250D-03-0.789D-02-0.955D-02-0.534D-02 0.136D-01 0.700D-01 Coeff: 0.328D+00 0.611D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=1.41D-07 DE=-3.18D-12 OVMax= 5.98D-07 SCF Done: E(RB+HF-LYP) = -1458.04691823 A.U. after 8 cycles Convg = 0.4358D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935580492D+02 PE=-8.035380217534D+03 EE= 3.585518385615D+03 Leave Link 502 at Thu Jul 31 10:04:27 2008, MaxMem= 1009254400 cpu: 480.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207652D-01 Leave Link 801 at Thu Jul 31 10:04:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.01D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.25D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.43D+01 Max=7.45D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.29D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.30D+01 Max=4.57D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.38D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.58D+02 Max=2.52D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.32D+02 Max=5.82D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.44D+03 Max=2.00D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.26D+03 Max=6.90D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.37D+03 Max=3.09D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.75D+03 Max=7.37D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.39D+04 Max=2.16D+06 LinEq1: Iter= 13 NonCon= 21 RMS=5.37D+04 Max=4.54D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.67D+05 Max=1.22D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.40D+05 Max=4.27D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.14D+06 Max=7.69D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.78D+06 Max=2.11D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.58D+06 Max=1.29D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.90D+06 Max=3.18D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.24D+06 Max=3.09D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.90D+06 Max=1.61D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.17D+06 Max=3.51D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.70D+06 Max=4.88D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.65D+06 Max=5.12D+08 LinEq1: Iter= 25 NonCon= 18 RMS=8.47D+06 Max=3.77D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.67D+06 Max=1.85D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.24D+06 Max=9.63D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.16D+06 Max=8.82D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.31D+06 Max=9.85D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.59D+06 Max=1.43D+08 LinEq1: Iter= 31 NonCon= 18 RMS=1.09D+06 Max=1.43D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.26D+06 Max=7.50D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.71D+05 Max=4.09D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.07D+05 Max=2.23D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.47D+05 Max=2.13D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.74D+05 Max=1.54D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.74D+05 Max=1.04D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.32D+05 Max=1.37D+07 LinEq1: Iter= 39 NonCon= 14 RMS=1.87D+05 Max=7.86D+06 LinEq1: Iter= 40 NonCon= 13 RMS=1.15D+05 Max=6.16D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.43D+04 Max=3.67D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.38D+04 Max=2.49D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.07D+04 Max=1.32D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.09D+04 Max=1.06D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.01D+04 Max=1.00D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.39D+04 Max=7.25D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.12D+04 Max=7.32D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.83D+03 Max=1.41D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.19D+03 Max=3.76D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.76D+02 Max=2.94D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.48D+02 Max=1.94D+04 LinEq1: Iter= 52 NonCon= 9 RMS=1.97D+02 Max=6.26D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.51D+02 Max=5.50D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.09D+02 Max=3.14D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.56D+01 Max=2.31D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.09D+01 Max=1.83D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.54D+01 Max=7.04D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.00D+01 Max=4.50D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.39D+00 Max=2.08D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.99D+00 Max=7.94D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.13D+00 Max=4.48D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.50D-01 Max=1.66D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.60D-01 Max=8.81D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.41D-02 Max=2.23D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.41D-02 Max=7.82D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.84D-03 Max=4.03D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.69D-03 Max=1.21D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.17D-03 Max=4.91D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.92D-04 Max=2.96D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.37D-04 Max=5.18D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.97D-05 Max=2.29D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.16D-05 Max=1.15D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.37D-06 Max=3.35D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.14D-06 Max=8.28D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.99D-07 Max=3.16D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.10D-07 Max=1.15D-05 LinEq1: Iter= 77 NonCon= 3 RMS=8.19D-08 Max=4.73D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.80D-08 Max=1.03D-06 LinEq1: Iter= 79 NonCon= 3 RMS=9.32D-09 Max=3.43D-07 LinEq1: Iter= 80 NonCon= 3 RMS=4.62D-09 Max=2.37D-07 LinEq1: Iter= 81 NonCon= 1 RMS=1.48D-09 Max=1.05D-07 LinEq1: Iter= 82 NonCon= 0 RMS=6.23D-10 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348545D+03 2 0.758075D-02 0.348723D+03 3 -0.148807D-01 -0.438943D-02 0.563927D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387216D+03 2 0.967235D-02 0.387443D+03 3 -0.194940D-01 -0.660442D-02 0.692907D+03 Isotropic polarizability for W= 0.058042 489.19 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414623D+03 2 0.114941D-01 0.414892D+03 3 -0.220345D-01 -0.921013D-02 0.815043D+03 Isotropic polarizability for W= 0.072323 548.19 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466909D+03 2 0.162926D-01 0.467285D+03 3 0.104516D+00 -0.695605D-01 0.229449D+04 Isotropic polarizability for W= 0.088645 1076.23 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739717D+03 2 -0.443881D+00 0.730493D+03 3 0.453699D+02 -0.861303D+00 -0.192594D+06 Isotropic polarizability for W= 0.123144 -63708.01 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.275654D+03 2 0.598205D+01 0.408185D+03 3 0.485382D+00 0.104686D+00 -0.680410D+03 Isotropic polarizability for W= 0.140195 1.14 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.151651D+05 2 0.164185D+02 0.156043D+05 3 -0.310856D+02 -0.108751D+01 0.410734D+04 Isotropic polarizability for W= 0.154452 11625.60 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348545D+03 0.758075D-02-0.148807D-01 2 0.758075D-02 0.348723D+03-0.438943D-02 3-0.148807D-01-0.438943D-02 0.563927D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387216D+03 0.967235D-02-0.194940D-01 2 0.967235D-02 0.387443D+03-0.660442D-02 3-0.194940D-01-0.660442D-02 0.692907D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414623D+03 0.114941D-01-0.220345D-01 2 0.114941D-01 0.414892D+03-0.921013D-02 3-0.220345D-01-0.921013D-02 0.815043D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466909D+03 0.162926D-01 0.104516D+00 2 0.162926D-01 0.467285D+03-0.695605D-01 3 0.104516D+00-0.695605D-01 0.229449D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739717D+03-0.443881D+00 0.453699D+02 2-0.443881D+00 0.730493D+03-0.861303D+00 3 0.453699D+02-0.861303D+00-0.192594D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.275654D+03 0.598205D+01 0.485382D+00 2 0.598205D+01 0.408185D+03 0.104686D+00 3 0.485382D+00 0.104686D+00-0.680410D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.151651D+05 0.164185D+02-0.310856D+02 2 0.164185D+02 0.156043D+05-0.108751D+01 3-0.310856D+02-0.108751D+01 0.410734D+04 Leave Link 1002 at Thu Jul 31 12:44:20 2008, MaxMem= 1009254400 cpu: 37220.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61905 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25697 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23566 Alpha occ. eigenvalues -- -0.38413 -0.38249 -0.38206 -0.38205 -0.37907 Alpha occ. eigenvalues -- -0.37756 -0.37754 -0.37261 -0.37258 -0.37251 Alpha occ. eigenvalues -- -0.37250 -0.37083 -0.36909 -0.36908 -0.36081 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33610 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31651 -0.31350 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09103 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05938 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00388 0.00671 Alpha virt. eigenvalues -- 0.00675 0.03604 0.03606 0.04274 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09896 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11614 0.15137 0.15138 0.19686 0.19892 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24058 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26075 0.26078 0.27239 Alpha virt. eigenvalues -- 0.29013 0.29260 0.29278 0.33301 0.33301 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55374 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56148 0.57384 0.57414 0.59449 Alpha virt. eigenvalues -- 0.59454 0.65535 0.65561 0.65639 0.65687 Alpha virt. eigenvalues -- 0.65906 0.65908 0.69429 0.70577 0.70811 Alpha virt. eigenvalues -- 0.71192 0.71192 0.73425 0.73430 0.73994 Alpha virt. eigenvalues -- 0.73997 0.78381 0.84197 0.84220 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88942 0.90136 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93195 0.93205 0.98950 0.98960 1.02392 Alpha virt. eigenvalues -- 1.02425 1.04489 1.04503 1.08239 1.08573 Alpha virt. eigenvalues -- 1.08580 1.10366 1.10416 1.11723 1.19873 Alpha virt. eigenvalues -- 1.38642 1.56120 1.56133 1.67322 1.80934 Alpha virt. eigenvalues -- 1.80992 2.80500 2.80600 3.12538 3.73800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913186 -0.005376 -0.003119 -0.003159 -0.003255 0.080630 2 Ag -0.005376 18.912626 0.080566 0.080618 0.080744 -0.003215 3 Ag -0.003119 0.080566 18.607740 0.011228 0.048083 0.011469 4 Ag -0.003159 0.080618 0.011228 18.607670 0.048174 0.064484 5 Ag -0.003255 0.080744 0.048083 0.048174 18.608714 0.064943 6 Ag 0.080630 -0.003215 0.011469 0.064484 0.064943 18.608195 7 Ag 0.080627 -0.003204 0.064394 0.011453 0.064901 0.047939 8 Ag 0.080629 -0.003216 0.064435 0.011458 0.011531 0.011519 9 Ag 0.080613 -0.003207 0.011463 0.064444 0.011518 0.048181 10 Ag -0.003253 0.080755 0.048055 0.048195 0.011665 0.011525 7 8 9 10 1 Ag 0.080627 0.080629 0.080613 -0.003253 2 Ag -0.003204 -0.003216 -0.003207 0.080755 3 Ag 0.064394 0.064435 0.011463 0.048055 4 Ag 0.011453 0.011458 0.064444 0.048195 5 Ag 0.064901 0.011531 0.011518 0.011665 6 Ag 0.047939 0.011519 0.048181 0.011525 7 Ag 18.608212 0.048230 0.011481 0.011527 8 Ag 0.048230 18.608316 0.047944 0.064943 9 Ag 0.011481 0.047944 18.608112 0.064902 10 Ag 0.011527 0.064943 0.064902 18.608698 Mulliken atomic charges: 1 1 Ag -0.217523 2 Ag -0.217091 3 Ag 0.055686 4 Ag 0.055434 5 Ag 0.052981 6 Ag 0.054328 7 Ag 0.054440 8 Ag 0.054209 9 Ag 0.054549 10 Ag 0.052987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217523 2 Ag -0.217091 3 Ag 0.055686 4 Ag 0.055434 5 Ag 0.052981 6 Ag 0.054328 7 Ag 0.054440 8 Ag 0.054209 9 Ag 0.054549 10 Ag 0.052987 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6620 YY= -194.6238 ZZ= -206.1104 XY= 0.0016 XZ= -0.0069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8034 YY= 3.8416 ZZ= -7.6450 XY= 0.0016 XZ= -0.0069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0904 YYY= -0.0152 ZZZ= -1991.2784 XYY= 0.0306 XXY= -0.0055 XXZ= -626.9262 XZZ= -0.0084 YZZ= -0.0052 YYZ= -626.7545 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.1322 YYYY= -2146.3204 ZZZZ=-17541.3744 XXXY= -0.0497 XXXZ= 0.3108 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.1291 ZZZY= -0.0393 XXYY= -715.0785 XXZZ= -3117.8713 YYZZ= -3117.4500 XXYZ= -0.0126 YYXZ= 0.1150 ZZXY= -0.0108 N-N= 2.451921355639D+03 E-N=-8.035380222287D+03 KE= 5.398935580492D+02 Exact polarizability: 348.545 0.008 348.723 -0.015 -0.004 563.927 Approx polarizability: 935.580 0.022 936.136 -0.074 -0.0131491.801 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 12:44:40 2008, MaxMem= 1009254400 cpu: 5.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 2. Leave Link 106 at Thu Jul 31 12:44:59 2008, MaxMem= 1009254400 cpu: 14.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338044173 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 12:45:11 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 12:45:33 2008, MaxMem= 1009254400 cpu: 46.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 12:45:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 12:46:02 2008, MaxMem= 1009254400 cpu: 14.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813842 DIIS: error= 1.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813842 IErMin= 1 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.44D-04 OVMax= 1.03D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817742 Delta-E= -0.000000038999 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817742 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01 0.961D+00 Coeff: 0.390D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.30D-07 MaxDP=3.29D-05 DE=-3.90D-08 OVMax= 3.40D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817771 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817771 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.459D+00 0.551D+00 Coeff: -0.106D-01 0.459D+00 0.551D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=8.77D-06 DE=-2.86D-10 OVMax= 3.39D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817878 Delta-E= -0.000000001067 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817878 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-02 0.280D+00 0.405D+00 0.324D+00 Coeff: -0.971D-02 0.280D+00 0.405D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.95D-06 DE=-1.07D-09 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817952 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817952 IErMin= 5 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.427D-01 0.115D+00 0.133D+00 0.713D+00 Coeff: -0.288D-02 0.427D-01 0.115D+00 0.133D+00 0.713D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.22D-07 DE=-7.41D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817949 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691817952 IErMin= 6 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 9.33D-13 BMatP= 6.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.147D-01 0.675D-02 0.370D-01 0.328D+00 0.643D+00 Coeff: -0.113D-03-0.147D-01 0.675D-02 0.370D-01 0.328D+00 0.643D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.68D-07 DE= 2.91D-11 OVMax= 9.08D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817955 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691817955 IErMin= 7 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.928D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.928D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=7.55D-08 DE=-6.37D-11 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4641D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070979D+02 PE=-8.035206044528D+03 EE= 3.585431814833D+03 Leave Link 502 at Thu Jul 31 12:48:11 2008, MaxMem= 1009254400 cpu: 452.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204210D-01 Leave Link 801 at Thu Jul 31 12:48:23 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.01D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.75D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.21D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.23D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.03D+02 Max=1.06D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.27D+02 Max=5.06D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.02D+03 Max=1.09D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.66D+03 Max=1.91D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.93D+03 Max=1.23D+05 LinEq1: Iter= 9 NonCon= 21 RMS=3.37D+03 Max=3.89D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.03D+03 Max=4.17D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.69D+04 Max=1.54D+06 LinEq1: Iter= 12 NonCon= 21 RMS=5.80D+04 Max=5.89D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.85D+05 Max=1.76D+07 LinEq1: Iter= 14 NonCon= 21 RMS=4.08D+05 Max=3.05D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.72D+05 Max=7.51D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.35D+06 Max=1.29D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.58D+06 Max=3.45D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.47D+06 Max=9.85D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.23D+06 Max=2.09D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.62D+06 Max=3.33D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.68D+06 Max=1.29D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.43D+06 Max=2.67D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.19D+06 Max=3.95D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.90D+06 Max=3.62D+08 LinEq1: Iter= 25 NonCon= 18 RMS=2.79D+06 Max=3.25D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.62D+06 Max=2.23D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.04D+06 Max=6.36D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.14D+06 Max=1.03D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.84D+06 Max=1.81D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.89D+06 Max=1.96D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.24D+06 Max=1.29D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.24D+06 Max=1.12D+08 LinEq1: Iter= 33 NonCon= 18 RMS=7.92D+05 Max=4.96D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.06D+05 Max=3.20D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.29D+05 Max=1.68D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.51D+05 Max=2.19D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.66D+05 Max=1.05D+07 LinEq1: Iter= 38 NonCon= 16 RMS=2.72D+05 Max=1.71D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.63D+05 Max=7.67D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.32D+05 Max=4.88D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.18D+05 Max=4.24D+06 LinEq1: Iter= 42 NonCon= 12 RMS=7.74D+04 Max=4.80D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.48D+04 Max=2.29D+06 LinEq1: Iter= 44 NonCon= 12 RMS=2.99D+04 Max=1.31D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.14D+04 Max=1.17D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.99D+04 Max=9.99D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.19D+04 Max=4.78D+05 LinEq1: Iter= 48 NonCon= 9 RMS=7.14D+03 Max=1.98D+05 LinEq1: Iter= 49 NonCon= 9 RMS=4.76D+03 Max=1.85D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.49D+03 Max=4.95D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.18D+02 Max=2.03D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.79D+02 Max=1.15D+04 LinEq1: Iter= 53 NonCon= 9 RMS=1.77D+02 Max=6.54D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.63D+02 Max=1.06D+04 LinEq1: Iter= 55 NonCon= 9 RMS=6.44D+01 Max=2.49D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.92D+01 Max=1.19D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.11D+01 Max=5.85D+02 LinEq1: Iter= 58 NonCon= 9 RMS=4.54D+00 Max=2.56D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.68D+00 Max=1.17D+02 LinEq1: Iter= 60 NonCon= 9 RMS=9.82D-01 Max=4.36D+01 LinEq1: Iter= 61 NonCon= 7 RMS=4.52D-01 Max=1.62D+01 LinEq1: Iter= 62 NonCon= 6 RMS=1.69D-01 Max=6.44D+00 LinEq1: Iter= 63 NonCon= 6 RMS=8.82D-02 Max=2.43D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.07D-02 Max=1.40D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.99D-02 Max=9.62D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.61D-03 Max=4.26D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.24D-03 Max=1.69D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.76D-04 Max=4.80D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.33D-04 Max=1.73D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.50D-04 Max=8.84D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.55D-05 Max=4.12D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.18D-05 Max=1.15D-03 LinEq1: Iter= 73 NonCon= 3 RMS=5.94D-06 Max=1.98D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.03D-06 Max=6.79D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.92D-07 Max=4.74D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.64D-07 Max=1.50D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.48D-07 Max=6.13D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.73D-08 Max=2.00D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.12D-08 Max=8.50D-07 LinEq1: Iter= 80 NonCon= 3 RMS=9.12D-09 Max=3.02D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.79D-09 Max=1.25D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.15D-10 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.123967D-01 0.348729D+03 3 0.384234D-04 -0.295378D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.147914D-01 0.387450D+03 3 -0.641381D-03 -0.451998D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.168765D-01 0.414898D+03 3 -0.220337D-02 -0.714671D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.233144D-01 0.467293D+03 3 -0.953144D-01 -0.172769D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738606D+03 2 -0.192232D+01 0.730986D+03 3 -0.137573D+02 -0.220737D+02 -0.191023D+06 Isotropic polarizability for W= 0.123144 -63184.30 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304941D+03 2 0.107278D+02 0.410999D+03 3 0.131329D-01 0.294347D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.117473D+02 0.156267D+05 3 0.347117D+01 -0.228568D+02 0.416017D+04 Isotropic polarizability for W= 0.154452 11685.42 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.123967D-01 0.384234D-04 2 0.123967D-01 0.348729D+03-0.295378D-02 3 0.384234D-04-0.295378D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.147914D-01-0.641381D-03 2 0.147914D-01 0.387450D+03-0.451998D-02 3-0.641381D-03-0.451998D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.168765D-01-0.220337D-02 2 0.168765D-01 0.414898D+03-0.714671D-02 3-0.220337D-02-0.714671D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.233144D-01-0.953144D-01 2 0.233144D-01 0.467293D+03-0.172769D+00 3-0.953144D-01-0.172769D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738606D+03-0.192232D+01-0.137573D+02 2-0.192232D+01 0.730986D+03-0.220737D+02 3-0.137573D+02-0.220737D+02-0.191023D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304941D+03 0.107278D+02 0.131329D-01 2 0.107278D+02 0.410999D+03 0.294347D+00 3 0.131329D-01 0.294347D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.117473D+02 0.347117D+01 2 0.117473D+02 0.156267D+05-0.228568D+02 3 0.347117D+01-0.228568D+02 0.416017D+04 Leave Link 1002 at Thu Jul 31 15:27:18 2008, MaxMem= 1009254400 cpu: 37147.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26071 0.26078 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59445 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10366 1.10411 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80931 Alpha virt. eigenvalues -- 1.81010 2.80501 2.80624 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003238 0.080621 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080742 -0.003220 3 Ag -0.003152 0.080625 18.607732 0.011271 0.048261 0.011455 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048112 0.064514 5 Ag -0.003238 0.080742 0.048261 0.048112 18.608519 0.064909 6 Ag 0.080621 -0.003220 0.011455 0.064514 0.064909 18.608228 7 Ag 0.080593 -0.003244 0.064535 0.011455 0.064907 0.047950 8 Ag 0.080631 -0.003191 0.064465 0.011458 0.011492 0.011534 9 Ag 0.080623 -0.003223 0.011463 0.064478 0.011500 0.048182 10 Ag -0.003249 0.080742 0.048043 0.048174 0.011629 0.011523 7 8 9 10 1 Ag 0.080593 0.080631 0.080623 -0.003249 2 Ag -0.003244 -0.003191 -0.003223 0.080742 3 Ag 0.064535 0.064465 0.011463 0.048043 4 Ag 0.011455 0.011458 0.064478 0.048174 5 Ag 0.064907 0.011492 0.011500 0.011629 6 Ag 0.047950 0.011534 0.048182 0.011523 7 Ag 18.608133 0.048170 0.011474 0.011528 8 Ag 0.048170 18.608283 0.047966 0.064873 9 Ag 0.011474 0.047966 18.608187 0.064888 10 Ag 0.011528 0.064873 0.064888 18.608604 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053166 6 Ag 0.054305 7 Ag 0.054500 8 Ag 0.054319 9 Ag 0.054462 10 Ag 0.053244 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053166 6 Ag 0.054305 7 Ag 0.054500 8 Ag 0.054319 9 Ag 0.054462 10 Ag 0.053244 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0019 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8090 YY= 3.8401 ZZ= -7.6492 XY= 0.0019 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0728 ZZZ= -1991.3288 XYY= 0.0123 XXY= -0.0298 XXZ= -626.9003 XZZ= 0.0209 YZZ= -0.0273 YYZ= -626.7600 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3424 ZZZZ=-17541.8586 XXXY= -0.1615 XXXZ= 0.1269 YYYX= -0.1730 YYYZ= -0.2899 ZZZX= 0.1631 ZZZY= -0.3273 XXYY= -715.1591 XXZZ= -3117.8191 YYZZ= -3117.4761 XXYZ= -0.1056 YYXZ= 0.0387 ZZXY= -0.0504 N-N= 2.451833804417D+03 E-N=-8.035206044436D+03 KE= 5.398935070979D+02 Exact polarizability: 348.583 0.012 348.729 0.000 -0.003 563.940 Approx polarizability: 935.699 0.049 936.150 0.008 -0.0021491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 15:27:32 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 1. Leave Link 106 at Thu Jul 31 15:27:50 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337969189 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 15:28:04 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 15:28:28 2008, MaxMem= 1009254400 cpu: 46.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 15:28:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 15:29:02 2008, MaxMem= 1009254400 cpu: 11.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813804 DIIS: error= 1.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813804 IErMin= 1 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.44D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817707 Delta-E= -0.000000039030 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817707 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01 0.961D+00 Coeff: 0.390D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=3.29D-05 DE=-3.90D-08 OVMax= 3.39D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817739 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817739 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.458D+00 0.553D+00 Coeff: -0.107D-01 0.458D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=8.71D-06 DE=-3.22D-10 OVMax= 3.38D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817844 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817844 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.93D-06 DE=-1.05D-09 OVMax= 1.49D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817917 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817917 IErMin= 5 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.427D-01 0.115D+00 0.134D+00 0.712D+00 Coeff: -0.288D-02 0.427D-01 0.115D+00 0.134D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.24D-07 DE=-7.29D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817919 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691817919 IErMin= 6 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 6.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.147D-01 0.674D-02 0.376D-01 0.327D+00 0.643D+00 Coeff: -0.113D-03-0.147D-01 0.674D-02 0.376D-01 0.327D+00 0.643D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.68D-07 DE=-2.64D-11 OVMax= 9.08D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691817919 IErMin= 7 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.953D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.953D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=7.55D-08 DE= 0.00D+00 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4640D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070940D+02 PE=-8.035206029644D+03 EE= 3.585431807451D+03 Leave Link 502 at Thu Jul 31 15:31:13 2008, MaxMem= 1009254400 cpu: 463.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205331D-01 Leave Link 801 at Thu Jul 31 15:31:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.25D+02 Max=1.32D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.49D+02 Max=6.96D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.45D+03 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+03 Max=2.16D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D+03 Max=1.53D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.60D+03 Max=7.33D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.34D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.96D+03 Max=8.75D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.40D+04 Max=2.67D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.14D+04 Max=8.57D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.71D+05 Max=1.48D+07 LinEq1: Iter= 15 NonCon= 21 RMS=4.30D+05 Max=2.72D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.14D+06 Max=1.04D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.54D+06 Max=3.45D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.45D+06 Max=9.94D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.26D+06 Max=2.18D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.67D+06 Max=3.35D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.72D+06 Max=1.23D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.68D+06 Max=2.74D+08 LinEq1: Iter= 23 NonCon= 20 RMS=5.22D+06 Max=5.57D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.74D+06 Max=4.06D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.04D+06 Max=2.52D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.02D+06 Max=9.82D+07 LinEq1: Iter= 27 NonCon= 18 RMS=9.93D+05 Max=7.70D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.05D+06 Max=1.17D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.36D+06 Max=1.40D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.50D+06 Max=7.58D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.90D+06 Max=1.38D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.16D+06 Max=9.60D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.02D+05 Max=3.79D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.34D+05 Max=2.99D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.60D+05 Max=1.82D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.76D+05 Max=1.92D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.24D+05 Max=9.30D+06 LinEq1: Iter= 38 NonCon= 16 RMS=2.17D+05 Max=1.35D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.92D+05 Max=1.05D+07 LinEq1: Iter= 40 NonCon= 13 RMS=1.50D+05 Max=6.35D+06 LinEq1: Iter= 41 NonCon= 12 RMS=1.22D+05 Max=5.84D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.45D+04 Max=3.94D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.77D+04 Max=1.97D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.42D+04 Max=8.40D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.03D+04 Max=1.17D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.84D+04 Max=8.85D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.06D+04 Max=4.31D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.51D+03 Max=2.12D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.48D+03 Max=1.47D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.43D+03 Max=4.83D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.20D+02 Max=2.16D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.64D+02 Max=1.10D+04 LinEq1: Iter= 53 NonCon= 9 RMS=2.25D+02 Max=9.71D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.18D+02 Max=6.98D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.00D+01 Max=2.81D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.80D+01 Max=1.09D+03 LinEq1: Iter= 57 NonCon= 9 RMS=8.83D+00 Max=3.97D+02 LinEq1: Iter= 58 NonCon= 9 RMS=3.72D+00 Max=1.77D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.42D+00 Max=1.03D+02 LinEq1: Iter= 60 NonCon= 9 RMS=7.51D-01 Max=3.46D+01 LinEq1: Iter= 61 NonCon= 7 RMS=3.68D-01 Max=1.39D+01 LinEq1: Iter= 62 NonCon= 6 RMS=1.38D-01 Max=5.04D+00 LinEq1: Iter= 63 NonCon= 6 RMS=6.51D-02 Max=2.02D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.14D-02 Max=1.32D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.87D-02 Max=8.12D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.62D-03 Max=4.06D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.22D-03 Max=1.60D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.60D-04 Max=3.98D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.18D-04 Max=1.56D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.47D-04 Max=8.54D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.11D-05 Max=3.80D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.93D-05 Max=1.05D-03 LinEq1: Iter= 73 NonCon= 3 RMS=5.93D-06 Max=2.37D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.30D-06 Max=7.83D-05 LinEq1: Iter= 75 NonCon= 3 RMS=8.14D-07 Max=4.59D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.19D-07 Max=1.66D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.78D-07 Max=8.06D-06 LinEq1: Iter= 78 NonCon= 3 RMS=6.05D-08 Max=2.23D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.33D-08 Max=1.13D-06 LinEq1: Iter= 80 NonCon= 3 RMS=9.52D-09 Max=3.38D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.25D-09 Max=1.58D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.49D-10 Max=3.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.276355D-02 0.348729D+03 3 0.391746D-04 -0.582606D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.455180D-02 0.387450D+03 3 -0.639469D-03 -0.869077D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.611097D-02 0.414898D+03 3 -0.220172D-02 -0.112758D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.930080D-02 0.467292D+03 3 -0.951936D-01 0.334613D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738564D+03 2 0.104065D+01 0.730947D+03 3 -0.145660D+02 0.209212D+02 -0.191021D+06 Isotropic polarizability for W= 0.123144 -63183.79 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305034D+03 2 0.808716D+00 0.411145D+03 3 0.185048D-01 -0.797330D-01 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.99 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152695D+05 2 0.213195D+02 0.156267D+05 3 0.352765D+01 0.207155D+02 0.416019D+04 Isotropic polarizability for W= 0.154452 11685.44 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.276355D-02 0.391746D-04 2 0.276355D-02 0.348729D+03-0.582606D-02 3 0.391746D-04-0.582606D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.455180D-02-0.639469D-03 2 0.455180D-02 0.387450D+03-0.869077D-02 3-0.639469D-03-0.869077D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.611097D-02-0.220172D-02 2 0.611097D-02 0.414898D+03-0.112758D-01 3-0.220172D-02-0.112758D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.930080D-02-0.951936D-01 2 0.930080D-02 0.467292D+03 0.334613D-01 3-0.951936D-01 0.334613D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738564D+03 0.104065D+01-0.145660D+02 2 0.104065D+01 0.730947D+03 0.209212D+02 3-0.145660D+02 0.209212D+02-0.191021D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305034D+03 0.808716D+00 0.185048D-01 2 0.808716D+00 0.411145D+03-0.797330D-01 3 0.185048D-01-0.797330D-01-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152695D+05 0.213195D+02 0.352765D+01 2 0.213195D+02 0.156267D+05 0.207155D+02 3 0.352765D+01 0.207155D+02 0.416019D+04 Leave Link 1002 at Thu Jul 31 18:10:16 2008, MaxMem= 1009254400 cpu: 37053.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20836 0.20838 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25176 0.26072 0.26077 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10365 1.10413 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80929 Alpha virt. eigenvalues -- 1.81012 2.80496 2.80629 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003252 0.080640 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080731 -0.003231 3 Ag -0.003152 0.080625 18.607732 0.011271 0.048071 0.011469 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048153 0.064519 5 Ag -0.003252 0.080731 0.048071 0.048153 18.608620 0.064929 6 Ag 0.080640 -0.003231 0.011469 0.064519 0.064929 18.608270 7 Ag 0.080629 -0.003179 0.064424 0.011453 0.064832 0.047961 8 Ag 0.080596 -0.003256 0.064576 0.011460 0.011533 0.011512 9 Ag 0.080603 -0.003212 0.011448 0.064474 0.011516 0.048182 10 Ag -0.003235 0.080752 0.048233 0.048134 0.011629 0.011507 7 8 9 10 1 Ag 0.080629 0.080596 0.080603 -0.003235 2 Ag -0.003179 -0.003256 -0.003212 0.080752 3 Ag 0.064424 0.064576 0.011448 0.048233 4 Ag 0.011453 0.011460 0.064474 0.048134 5 Ag 0.064832 0.011533 0.011516 0.011629 6 Ag 0.047961 0.011512 0.048182 0.011507 7 Ag 18.608179 0.048170 0.011495 0.011487 8 Ag 0.048170 18.608237 0.047955 0.064949 9 Ag 0.011495 0.047955 18.608145 0.064868 10 Ag 0.011487 0.064949 0.064868 18.608504 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053237 6 Ag 0.054242 7 Ag 0.054549 8 Ag 0.054269 9 Ag 0.054526 10 Ag 0.053173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055303 4 Ag 0.055339 5 Ag 0.053237 6 Ag 0.054242 7 Ag 0.054549 8 Ag 0.054269 9 Ag 0.054526 10 Ag 0.053173 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0012 XZ= 0.0011 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0012 XZ= 0.0011 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0423 ZZZ= -1991.3288 XYY= 0.0123 XXY= 0.0188 XXZ= -626.9003 XZZ= 0.0209 YZZ= 0.0169 YYZ= -626.7600 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3425 ZZZZ=-17541.8588 XXXY= 0.0622 XXXZ= 0.1269 YYYX= 0.0730 YYYZ= 0.2220 ZZZX= 0.1631 ZZZY= 0.2488 XXYY= -715.1591 XXZZ= -3117.8191 YYZZ= -3117.4761 XXYZ= 0.0803 YYXZ= 0.0387 ZZXY= 0.0288 N-N= 2.451833796919D+03 E-N=-8.035206029561D+03 KE= 5.398935070940D+02 Exact polarizability: 348.583 0.003 348.729 0.000 -0.006 563.940 Approx polarizability: 935.699 -0.005 936.150 0.008 -0.0241491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 18:10:35 2008, MaxMem= 1009254400 cpu: 9.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 2. Leave Link 106 at Thu Jul 31 18:10:54 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931664498 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 18:11:09 2008, MaxMem= 1009254400 cpu: 0.8 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 18:11:35 2008, MaxMem= 1009254400 cpu: 55.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 18:11:50 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 18:12:07 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821058 DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821058 IErMin= 1 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691825672 Delta-E= -0.000000046138 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691825672 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-01 0.943D+00 Coeff: 0.572D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.21D-05 DE=-4.61D-08 OVMax= 4.39D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691825762 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691825762 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.455D+00 0.553D+00 Coeff: -0.883D-02 0.455D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.12D-05 DE=-8.95D-10 OVMax= 3.63D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691825931 Delta-E= -0.000000001694 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691825931 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.86D-06 DE=-1.69D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826004 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826004 IErMin= 5 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.679D-01 0.145D+00 0.194D+00 0.597D+00 Coeff: -0.361D-02 0.679D-01 0.145D+00 0.194D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.82D-06 DE=-7.28D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826009 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691826009 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.190D-01 0.902D-02 0.452D-01 0.362D+00 0.603D+00 Coeff: -0.279D-03-0.190D-01 0.902D-02 0.452D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-4.68D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826009 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691826009 IErMin= 7 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.254D-01-0.254D-01-0.120D-01 0.642D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.672D-03-0.254D-01-0.254D-01-0.120D-01 0.642D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.14D-07 DE=-7.73D-12 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826010 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691826010 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.33D-14 BMatP= 3.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.690D-02-0.851D-02-0.744D-02-0.520D-02 0.300D-01 Coeff-Com: 0.280D+00 0.717D+00 Coeff: 0.246D-03-0.690D-02-0.851D-02-0.744D-02-0.520D-02 0.300D-01 Coeff: 0.280D+00 0.717D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=2.05D-07 DE=-6.37D-12 OVMax= 8.52D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5806D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934702349D+02 PE=-8.035125181181D+03 EE= 3.585391626236D+03 Leave Link 502 at Thu Jul 31 18:14:24 2008, MaxMem= 1009254400 cpu: 490.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204860D-01 Leave Link 801 at Thu Jul 31 18:14:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.85D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.37D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.24D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.59D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.22D+03 Max=6.84D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.05D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.09D+03 Max=6.75D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.53D+04 Max=1.92D+06 LinEq1: Iter= 13 NonCon= 21 RMS=7.74D+04 Max=6.69D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.89D+05 Max=1.43D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.74D+05 Max=3.79D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.48D+06 Max=1.04D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.91D+06 Max=3.04D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.37D+06 Max=9.56D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.72D+06 Max=9.88D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.37D+06 Max=2.49D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.39D+06 Max=1.35D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.70D+06 Max=1.60D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.31D+06 Max=2.95D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.01D+06 Max=4.28D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.51D+06 Max=4.66D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.96D+06 Max=1.41D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.83D+05 Max=4.34D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.52D+05 Max=5.45D+07 LinEq1: Iter= 29 NonCon= 18 RMS=4.56D+05 Max=4.26D+07 LinEq1: Iter= 30 NonCon= 18 RMS=7.67D+05 Max=7.38D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.16D+06 Max=7.00D+07 LinEq1: Iter= 32 NonCon= 18 RMS=9.53D+05 Max=8.27D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.65D+05 Max=3.03D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.41D+05 Max=1.75D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.36D+05 Max=1.73D+07 LinEq1: Iter= 36 NonCon= 18 RMS=1.93D+05 Max=9.59D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.67D+05 Max=8.62D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.45D+05 Max=8.15D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.41D+05 Max=5.02D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.07D+05 Max=6.31D+06 LinEq1: Iter= 41 NonCon= 12 RMS=6.30D+04 Max=2.73D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.76D+04 Max=2.80D+06 LinEq1: Iter= 43 NonCon= 11 RMS=4.26D+04 Max=2.26D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.95D+04 Max=1.21D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.54D+04 Max=1.47D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.45D+04 Max=7.65D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.03D+04 Max=5.88D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.29D+03 Max=1.25D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.46D+03 Max=7.08D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.09D+02 Max=2.59D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.68D+02 Max=1.43D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.75D+02 Max=9.21D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.78D+02 Max=5.08D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.45D+02 Max=4.36D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.12D+01 Max=3.03D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.89D+01 Max=2.44D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.91D+01 Max=1.04D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.25D+01 Max=5.81D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.80D+00 Max=3.10D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.07D+00 Max=8.88D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.02D+00 Max=4.42D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.85D-01 Max=4.59D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.61D-01 Max=1.09D+01 LinEq1: Iter= 64 NonCon= 6 RMS=4.34D-02 Max=1.82D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.50D-02 Max=5.94D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.53D-03 Max=1.96D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.10D-03 Max=7.42D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.07D-04 Max=3.36D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.00D-04 Max=1.76D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.27D-04 Max=4.06D-03 LinEq1: Iter= 71 NonCon= 5 RMS=3.92D-05 Max=1.60D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.55D-05 Max=6.99D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.93D-06 Max=3.28D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.91D-06 Max=8.70D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.18D-07 Max=2.82D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.04D-07 Max=8.80D-06 LinEq1: Iter= 77 NonCon= 3 RMS=8.41D-08 Max=3.88D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.75D-08 Max=9.42D-07 LinEq1: Iter= 79 NonCon= 3 RMS=1.15D-08 Max=4.08D-07 LinEq1: Iter= 80 NonCon= 2 RMS=4.90D-09 Max=1.94D-07 LinEq1: Iter= 81 NonCon= 1 RMS=1.56D-09 Max=1.10D-07 LinEq1: Iter= 82 NonCon= 0 RMS=6.80D-10 Max=2.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348599D+03 2 0.758025D-02 0.348733D+03 3 0.925442D-02 -0.439125D-02 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387284D+03 2 0.967155D-02 0.387455D+03 3 0.108617D-01 -0.660400D-02 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414702D+03 2 0.114942D-01 0.414905D+03 3 0.102960D-01 -0.921094D-02 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467015D+03 2 0.163154D-01 0.467306D+03 3 -0.200968D+00 -0.700241D-01 0.230450D+04 Isotropic polarizability for W= 0.088645 1079.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739824D+03 2 -0.449671D+00 0.731072D+03 3 -0.555781D+02 -0.248014D+00 -0.185401D+06 Isotropic polarizability for W= 0.123144 -61309.97 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.302919D+03 2 0.578851D+01 0.410110D+03 3 0.477942D+00 0.104340D+00 -0.680396D+03 Isotropic polarizability for W= 0.140195 10.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153635D+05 2 0.166407D+02 0.156277D+05 3 -0.111238D+02 -0.105487D+01 0.407651D+04 Isotropic polarizability for W= 0.154452 11689.22 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348599D+03 0.758025D-02 0.925442D-02 2 0.758025D-02 0.348733D+03-0.439125D-02 3 0.925442D-02-0.439125D-02 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387284D+03 0.967155D-02 0.108617D-01 2 0.967155D-02 0.387455D+03-0.660400D-02 3 0.108617D-01-0.660400D-02 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414702D+03 0.114942D-01 0.102960D-01 2 0.114942D-01 0.414905D+03-0.921094D-02 3 0.102960D-01-0.921094D-02 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467015D+03 0.163154D-01-0.200968D+00 2 0.163154D-01 0.467306D+03-0.700241D-01 3-0.200968D+00-0.700241D-01 0.230450D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739824D+03-0.449671D+00-0.555781D+02 2-0.449671D+00 0.731072D+03-0.248014D+00 3-0.555781D+02-0.248014D+00-0.185401D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.302919D+03 0.578851D+01 0.477942D+00 2 0.578851D+01 0.410110D+03 0.104340D+00 3 0.477942D+00 0.104340D+00-0.680396D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153635D+05 0.166407D+02-0.111238D+02 2 0.166407D+02 0.156277D+05-0.105487D+01 3-0.111238D+02-0.105487D+01 0.407651D+04 Leave Link 1002 at Thu Jul 31 20:53:42 2008, MaxMem= 1009254400 cpu: 37067.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23566 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37250 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33608 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21083 -0.21077 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10361 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01927 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24058 Alpha virt. eigenvalues -- 0.24061 0.25177 0.26073 0.26077 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29270 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55372 0.55374 Alpha virt. eigenvalues -- 0.56133 0.56149 0.57385 0.57409 0.59447 Alpha virt. eigenvalues -- 0.59467 0.65533 0.65557 0.65638 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71186 0.71191 0.73426 0.73431 0.73995 Alpha virt. eigenvalues -- 0.73998 0.78378 0.84198 0.84214 0.87841 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90135 0.90151 0.93186 Alpha virt. eigenvalues -- 0.93196 0.93205 0.98947 0.98953 1.02391 Alpha virt. eigenvalues -- 1.02426 1.04489 1.04501 1.08231 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10396 1.10414 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56053 1.56138 1.67324 1.80943 Alpha virt. eigenvalues -- 1.80949 2.80533 2.80561 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913241 -0.005374 -0.003172 -0.003140 -0.003237 0.080656 2 Ag -0.005374 18.912680 0.080619 0.080645 0.080689 -0.003209 3 Ag -0.003172 0.080619 18.607573 0.011287 0.048140 0.011453 4 Ag -0.003140 0.080645 0.011287 18.607795 0.048130 0.064525 5 Ag -0.003237 0.080689 0.048140 0.048130 18.608543 0.064926 6 Ag 0.080656 -0.003209 0.011453 0.064525 0.064926 18.608247 7 Ag 0.080558 -0.003216 0.064608 0.011438 0.064911 0.047940 8 Ag 0.080560 -0.003228 0.064649 0.011444 0.011487 0.011524 9 Ag 0.080639 -0.003201 0.011447 0.064484 0.011506 0.048163 10 Ag -0.003235 0.080700 0.048112 0.048152 0.011629 0.011513 7 8 9 10 1 Ag 0.080558 0.080560 0.080639 -0.003235 2 Ag -0.003216 -0.003228 -0.003201 0.080700 3 Ag 0.064608 0.064649 0.011447 0.048112 4 Ag 0.011438 0.011444 0.064484 0.048152 5 Ag 0.064911 0.011487 0.011506 0.011629 6 Ag 0.047940 0.011524 0.048163 0.011513 7 Ag 18.608084 0.048207 0.011486 0.011482 8 Ag 0.048207 18.608188 0.047945 0.064952 9 Ag 0.011486 0.047945 18.608164 0.064885 10 Ag 0.011482 0.064952 0.064885 18.608528 Mulliken atomic charges: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055285 4 Ag 0.055240 5 Ag 0.053275 6 Ag 0.054262 7 Ag 0.054502 8 Ag 0.054272 9 Ag 0.054482 10 Ag 0.053281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055285 4 Ag 0.055240 5 Ag 0.053275 6 Ag 0.054262 7 Ag 0.054502 8 Ag 0.054272 9 Ag 0.054482 10 Ag 0.053281 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.8115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6550 YY= -194.6285 ZZ= -206.1091 XY= 0.0016 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8092 YY= 3.8357 ZZ= -7.6449 XY= 0.0016 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0473 YYY= -0.0152 ZZZ= -1991.3389 XYY= 0.0109 XXY= -0.0055 XXZ= -626.9133 XZZ= 0.0166 YZZ= -0.0052 YYZ= -626.7887 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5111 YYYY= -2146.3830 ZZZZ=-17542.5458 XXXY= -0.0497 XXXZ= 0.0437 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= -0.0112 ZZZY= -0.0393 XXYY= -715.1617 XXZZ= -3117.9605 YYZZ= -3117.6752 XXYZ= -0.0126 YYXZ= -0.0053 ZZXY= -0.0108 N-N= 2.451793166450D+03 E-N=-8.035125177527D+03 KE= 5.398934702349D+02 Exact polarizability: 348.599 0.008 348.733 0.009 -0.004 563.957 Approx polarizability: 935.760 0.022 936.130 0.028 -0.0131491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 20:53:56 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=3 IStep= 1. Leave Link 106 at Thu Jul 31 20:54:11 2008, MaxMem= 1009254400 cpu: 5.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744508107 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 20:54:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 20:54:50 2008, MaxMem= 1009254400 cpu: 47.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 20:55:04 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 20:55:19 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691804186 DIIS: error= 1.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691804186 IErMin= 1 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808806 Delta-E= -0.000000046201 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808806 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-01 0.943D+00 Coeff: 0.574D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.22D-05 DE=-4.62D-08 OVMax= 4.39D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808892 Delta-E= -0.000000000861 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808892 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.455D+00 0.554D+00 Coeff: -0.883D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.12D-05 DE=-8.61D-10 OVMax= 3.64D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691809065 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691809065 IErMin= 4 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.848D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.91D-06 DE=-1.72D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691809138 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691809138 IErMin= 5 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.596D+00 Coeff: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.596D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.80D-06 DE=-7.28D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691809138 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691809138 IErMin= 6 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.189D-01 0.907D-02 0.452D-01 0.362D+00 0.603D+00 Coeff: -0.281D-03-0.189D-01 0.907D-02 0.452D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.21D-06 DE=-9.55D-12 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691809140 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691809140 IErMin= 7 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.253D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff-Com: 0.717D+00 Coeff: 0.668D-03-0.253D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff: 0.717D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=6.05D-07 DE=-1.09D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691809141 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691809141 IErMin= 8 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 4.93D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.781D-02-0.944D-02-0.783D-02-0.264D-02 0.409D-01 Coeff-Com: 0.302D+00 0.684D+00 Coeff: 0.269D-03-0.781D-02-0.944D-02-0.783D-02-0.264D-02 0.409D-01 Coeff: 0.302D+00 0.684D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=2.21D-07 DE=-9.55D-12 OVMax= 8.38D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.6012D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935440260D+02 PE=-8.035286924476D+03 EE= 3.585472011548D+03 Leave Link 502 at Thu Jul 31 20:57:33 2008, MaxMem= 1009254400 cpu: 482.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207762D-01 Leave Link 801 at Thu Jul 31 20:57:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.25D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.41D+01 Max=7.41D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.28D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.72D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.40D+03 Max=1.96D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.15D+03 Max=6.78D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.87D+03 Max=6.78D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.46D+04 Max=1.82D+06 LinEq1: Iter= 13 NonCon= 21 RMS=7.25D+04 Max=5.74D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.82D+05 Max=1.37D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.71D+05 Max=3.91D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.50D+06 Max=9.89D+07 LinEq1: Iter= 17 NonCon= 21 RMS=4.05D+06 Max=3.01D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.42D+06 Max=9.92D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.59D+06 Max=8.17D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.74D+06 Max=1.67D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.11D+06 Max=1.31D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.42D+06 Max=1.06D+08 LinEq1: Iter= 23 NonCon= 19 RMS=2.32D+06 Max=2.18D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.90D+06 Max=3.86D+08 LinEq1: Iter= 25 NonCon= 18 RMS=2.69D+06 Max=3.59D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.94D+06 Max=1.33D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.89D+05 Max=6.55D+07 LinEq1: Iter= 28 NonCon= 18 RMS=8.67D+05 Max=7.33D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.14D+06 Max=8.64D+07 LinEq1: Iter= 30 NonCon= 18 RMS=5.36D+05 Max=4.15D+07 LinEq1: Iter= 31 NonCon= 18 RMS=5.75D+05 Max=5.80D+07 LinEq1: Iter= 32 NonCon= 18 RMS=7.09D+05 Max=3.87D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.69D+05 Max=4.51D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.30D+05 Max=1.58D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.77D+05 Max=1.54D+07 LinEq1: Iter= 36 NonCon= 17 RMS=1.94D+05 Max=9.70D+06 LinEq1: Iter= 37 NonCon= 16 RMS=1.70D+05 Max=8.90D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.54D+05 Max=9.93D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.16D+05 Max=6.56D+06 LinEq1: Iter= 40 NonCon= 14 RMS=8.36D+04 Max=4.45D+06 LinEq1: Iter= 41 NonCon= 12 RMS=6.32D+04 Max=2.39D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.33D+04 Max=2.17D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.51D+04 Max=1.76D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.36D+04 Max=1.06D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.76D+04 Max=5.84D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.25D+04 Max=4.30D+05 LinEq1: Iter= 47 NonCon= 9 RMS=8.26D+03 Max=3.76D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.50D+03 Max=1.41D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.49D+03 Max=6.63D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.01D+02 Max=2.58D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.84D+02 Max=3.44D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.88D+02 Max=7.84D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.13D+02 Max=5.24D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.16D+02 Max=5.31D+03 LinEq1: Iter= 55 NonCon= 9 RMS=5.72D+01 Max=2.32D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.46D+01 Max=1.06D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.64D+01 Max=6.75D+02 LinEq1: Iter= 58 NonCon= 9 RMS=9.82D+00 Max=3.29D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.04D+00 Max=1.63D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.92D+00 Max=6.06D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.01D+00 Max=4.70D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.25D-01 Max=3.71D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.79D-01 Max=1.06D+01 LinEq1: Iter= 64 NonCon= 6 RMS=6.10D-02 Max=2.28D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.10D-02 Max=1.11D+00 LinEq1: Iter= 66 NonCon= 6 RMS=5.77D-03 Max=2.31D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.96D-03 Max=7.63D-02 LinEq1: Iter= 68 NonCon= 6 RMS=8.85D-04 Max=3.16D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.28D-04 Max=1.18D-02 LinEq1: Iter= 70 NonCon= 6 RMS=9.56D-05 Max=3.02D-03 LinEq1: Iter= 71 NonCon= 6 RMS=3.55D-05 Max=1.58D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.40D-05 Max=8.75D-04 LinEq1: Iter= 73 NonCon= 3 RMS=4.57D-06 Max=2.64D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.39D-06 Max=4.88D-05 LinEq1: Iter= 75 NonCon= 3 RMS=5.18D-07 Max=1.89D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.54D-07 Max=7.84D-06 LinEq1: Iter= 77 NonCon= 3 RMS=4.91D-08 Max=1.89D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.09D-08 Max=1.19D-06 LinEq1: Iter= 79 NonCon= 3 RMS=8.07D-09 Max=3.07D-07 LinEq1: Iter= 80 NonCon= 2 RMS=3.40D-09 Max=1.65D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.74D-09 Max=8.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348567D+03 2 0.758002D-02 0.348726D+03 3 -0.916196D-02 -0.438859D-02 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387243D+03 2 0.967161D-02 0.387445D+03 3 -0.121216D-01 -0.660675D-02 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414654D+03 2 0.114933D-01 0.414892D+03 3 -0.146650D-01 -0.921160D-02 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466951D+03 2 0.162998D-01 0.467279D+03 3 0.927281D-02 -0.692890D-01 0.228948D+04 Isotropic polarizability for W= 0.088645 1074.57 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737312D+03 2 -0.431156D+00 0.730811D+03 3 0.268566D+02 -0.884726D+00 -0.196961D+06 Isotropic polarizability for W= 0.123144 -65164.24 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.307094D+03 2 0.574728D+01 0.412065D+03 3 -0.440859D+00 0.110203D+00 -0.680000D+03 Isotropic polarizability for W= 0.140195 13.05 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.151767D+05 2 0.164272D+02 0.156256D+05 3 0.185370D+02 -0.108727D+01 0.424701D+04 Isotropic polarizability for W= 0.154452 11683.11 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348567D+03 0.758002D-02-0.916196D-02 2 0.758002D-02 0.348726D+03-0.438859D-02 3-0.916196D-02-0.438859D-02 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387243D+03 0.967161D-02-0.121216D-01 2 0.967161D-02 0.387445D+03-0.660675D-02 3-0.121216D-01-0.660675D-02 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414654D+03 0.114933D-01-0.146650D-01 2 0.114933D-01 0.414892D+03-0.921160D-02 3-0.146650D-01-0.921160D-02 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466951D+03 0.162998D-01 0.927281D-02 2 0.162998D-01 0.467279D+03-0.692890D-01 3 0.927281D-02-0.692890D-01 0.228948D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737312D+03-0.431156D+00 0.268566D+02 2-0.431156D+00 0.730811D+03-0.884726D+00 3 0.268566D+02-0.884726D+00-0.196961D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.307094D+03 0.574728D+01-0.440859D+00 2 0.574728D+01 0.412065D+03 0.110203D+00 3-0.440859D+00 0.110203D+00-0.680000D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.151767D+05 0.164272D+02 0.185370D+02 2 0.164272D+02 0.156256D+05-0.108727D+01 3 0.185370D+02-0.108727D+01 0.424701D+04 Leave Link 1002 at Thu Jul 31 23:36:17 2008, MaxMem= 1009254400 cpu: 37031.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37252 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36909 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35655 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35084 -0.34780 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32625 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21084 -0.21080 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10358 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20837 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25175 0.26073 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29279 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55375 0.55375 Alpha virt. eigenvalues -- 0.56140 0.56143 0.57384 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65538 0.65558 0.65640 0.65680 Alpha virt. eigenvalues -- 0.65908 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71190 0.71193 0.73422 0.73430 0.73987 Alpha virt. eigenvalues -- 0.73995 0.78381 0.84196 0.84218 0.87838 Alpha virt. eigenvalues -- 0.87842 0.88940 0.90137 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98950 0.98961 1.02394 Alpha virt. eigenvalues -- 1.02416 1.04488 1.04500 1.08247 1.08579 Alpha virt. eigenvalues -- 1.08602 1.10342 1.10403 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56045 1.56133 1.67336 1.80953 Alpha virt. eigenvalues -- 1.81037 2.80513 2.80644 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913183 -0.005372 -0.003131 -0.003153 -0.003252 0.080605 2 Ag -0.005372 18.912617 0.080630 0.080578 0.080784 -0.003242 3 Ag -0.003131 0.080630 18.607891 0.011256 0.048192 0.011471 4 Ag -0.003153 0.080578 0.011256 18.607671 0.048134 0.064508 5 Ag -0.003252 0.080784 0.048192 0.048134 18.608596 0.064912 6 Ag 0.080605 -0.003242 0.011471 0.064508 0.064912 18.608250 7 Ag 0.080665 -0.003208 0.064350 0.011469 0.064828 0.047971 8 Ag 0.080667 -0.003219 0.064391 0.011474 0.011538 0.011522 9 Ag 0.080587 -0.003234 0.011464 0.064468 0.011509 0.048202 10 Ag -0.003250 0.080795 0.048164 0.048156 0.011630 0.011516 7 8 9 10 1 Ag 0.080665 0.080667 0.080587 -0.003250 2 Ag -0.003208 -0.003219 -0.003234 0.080795 3 Ag 0.064350 0.064391 0.011464 0.048164 4 Ag 0.011469 0.011474 0.064468 0.048156 5 Ag 0.064828 0.011538 0.011509 0.011630 6 Ag 0.047971 0.011522 0.048202 0.011516 7 Ag 18.608228 0.048133 0.011483 0.011534 8 Ag 0.048133 18.608332 0.047976 0.064869 9 Ag 0.011483 0.047976 18.608167 0.064870 10 Ag 0.011534 0.064869 0.064870 18.608580 Mulliken atomic charges: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055322 4 Ag 0.055438 5 Ag 0.053129 6 Ag 0.054286 7 Ag 0.054546 8 Ag 0.054316 9 Ag 0.054506 10 Ag 0.053135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055322 4 Ag 0.055438 5 Ag 0.053129 6 Ag 0.054286 7 Ag 0.054546 8 Ag 0.054316 9 Ag 0.054506 10 Ag 0.053135 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.6140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6585 YY= -194.6228 ZZ= -206.1208 XY= 0.0016 XZ= 0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8089 YY= 3.8446 ZZ= -7.6534 XY= 0.0016 XZ= 0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0333 YYY= -0.0152 ZZZ= -1991.3187 XYY= 0.0137 XXY= -0.0055 XXZ= -626.8872 XZZ= 0.0252 YZZ= -0.0052 YYZ= -626.7313 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5577 YYYY= -2146.3017 ZZZZ=-17541.1726 XXXY= -0.0497 XXXZ= 0.2101 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.3371 ZZZY= -0.0393 XXYY= -715.1566 XXZZ= -3117.6779 YYZZ= -3117.2770 XXYZ= -0.0126 YYXZ= 0.0827 ZZXY= -0.0108 N-N= 2.451874450811D+03 E-N=-8.035286927807D+03 KE= 5.398935440260D+02 Exact polarizability: 348.567 0.008 348.726 -0.009 -0.004 563.924 Approx polarizability: 935.639 0.022 936.171 -0.012 -0.0131491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 23:36:30 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=3 IStep= 2. Leave Link 106 at Thu Jul 31 23:36:43 2008, MaxMem= 1009254400 cpu: 8.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9213566390 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 23:37:04 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Jul 31 23:37:31 2008, MaxMem= 1009254400 cpu: 47.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 23:37:45 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 31 23:37:56 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691818205 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691818205 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.06D-04 OVMax= 9.39D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691821817 Delta-E= -0.000000036123 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691821817 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D+00 0.850D+00 Coeff: 0.150D+00 0.850D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.23D-05 DE=-3.61D-08 OVMax= 2.98D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691821979 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691821979 IErMin= 3 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.442D+00 0.568D+00 Coeff: -0.105D-01 0.442D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.30D-05 DE=-1.61D-09 OVMax= 2.42D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691822225 Delta-E= -0.000000002463 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691822225 IErMin= 4 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-02 0.253D+00 0.353D+00 0.403D+00 Coeff: -0.927D-02 0.253D+00 0.353D+00 0.403D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=6.13D-06 DE=-2.46D-09 OVMax= 1.09D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691822250 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691822250 IErMin= 5 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.928D-01 0.148D+00 0.248D+00 0.516D+00 Coeff: -0.473D-02 0.928D-01 0.148D+00 0.248D+00 0.516D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=2.63D-06 DE=-2.55D-10 OVMax= 5.16D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691822251 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691822251 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03-0.992D-02 0.353D-03 0.593D-01 0.387D+00 0.563D+00 Coeff: -0.363D-03-0.992D-02 0.353D-03 0.593D-01 0.387D+00 0.563D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.19D-06 DE=-4.09D-12 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691822255 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691822255 IErMin= 7 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.174D-01-0.189D-01 0.262D-02 0.119D+00 0.280D+00 Coeff-Com: 0.634D+00 Coeff: 0.420D-03-0.174D-01-0.189D-01 0.262D-02 0.119D+00 0.280D+00 Coeff: 0.634D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.39D-07 DE=-4.59D-11 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691822251 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691822255 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.799D-02-0.965D-02-0.533D-02 0.142D-01 0.716D-01 Coeff-Com: 0.331D+00 0.606D+00 Coeff: 0.252D-03-0.799D-02-0.965D-02-0.533D-02 0.142D-01 0.716D-01 Coeff: 0.331D+00 0.606D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=1.42D-07 DE= 4.68D-11 OVMax= 5.96D-07 SCF Done: E(RB+HF-LYP) = -1458.04691822 A.U. after 8 cycles Convg = 0.4377D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935580678D+02 PE=-8.035380219551D+03 EE= 3.585518386622D+03 Leave Link 502 at Thu Jul 31 23:40:16 2008, MaxMem= 1009254400 cpu: 493.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207653D-01 Leave Link 801 at Thu Jul 31 23:40:33 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.01D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.25D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.43D+01 Max=7.45D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.29D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.30D+01 Max=5.65D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.38D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.57D+02 Max=2.52D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.32D+02 Max=5.80D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.44D+03 Max=2.00D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.26D+03 Max=6.90D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.37D+03 Max=3.09D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.25D+03 Max=7.12D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.47D+04 Max=2.24D+06 LinEq1: Iter= 13 NonCon= 21 RMS=5.40D+04 Max=4.54D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.68D+05 Max=1.23D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.41D+05 Max=4.27D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.14D+06 Max=7.70D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.79D+06 Max=2.13D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.69D+06 Max=1.65D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.37D+06 Max=3.77D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.46D+06 Max=2.76D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.99D+06 Max=1.79D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.50D+06 Max=3.92D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.80D+06 Max=5.02D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.68D+06 Max=5.18D+08 LinEq1: Iter= 25 NonCon= 18 RMS=8.51D+06 Max=3.80D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.47D+06 Max=1.41D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.54D+06 Max=1.19D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.10D+06 Max=9.86D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.48D+06 Max=1.12D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.57D+06 Max=1.07D+08 LinEq1: Iter= 31 NonCon= 18 RMS=1.19D+06 Max=1.59D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.31D+06 Max=7.62D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.62D+05 Max=5.71D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.71D+05 Max=2.55D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.79D+05 Max=2.21D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.31D+05 Max=2.57D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.84D+05 Max=1.11D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.80D+05 Max=1.57D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.13D+05 Max=7.99D+06 LinEq1: Iter= 40 NonCon= 13 RMS=1.26D+05 Max=6.11D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.61D+04 Max=3.99D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.06D+04 Max=2.56D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.23D+04 Max=1.41D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.15D+04 Max=1.05D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.19D+04 Max=1.11D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.41D+04 Max=7.54D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.21D+04 Max=8.41D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.88D+03 Max=1.42D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.42D+03 Max=5.46D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.76D+02 Max=3.43D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.05D+02 Max=2.12D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.62D+02 Max=8.17D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.05D+02 Max=5.95D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.33D+02 Max=5.39D+03 LinEq1: Iter= 55 NonCon= 9 RMS=8.06D+01 Max=3.61D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.96D+01 Max=2.62D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.92D+01 Max=8.66D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.10D+01 Max=4.33D+02 LinEq1: Iter= 59 NonCon= 9 RMS=6.14D+00 Max=2.32D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.22D+00 Max=8.14D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.19D+00 Max=4.70D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.84D-01 Max=1.91D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.81D-01 Max=1.07D+01 LinEq1: Iter= 64 NonCon= 6 RMS=6.19D-02 Max=2.32D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.64D-02 Max=9.02D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.91D-03 Max=4.17D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.72D-03 Max=1.29D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.17D-03 Max=4.98D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.89D-04 Max=3.02D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.31D-04 Max=5.12D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.56D-05 Max=1.59D-03 LinEq1: Iter= 72 NonCon= 5 RMS=1.82D-05 Max=7.58D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.22D-06 Max=2.65D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.90D-06 Max=8.76D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.25D-07 Max=2.80D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.92D-07 Max=8.67D-06 LinEq1: Iter= 77 NonCon= 3 RMS=7.87D-08 Max=4.51D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.75D-08 Max=9.94D-07 LinEq1: Iter= 79 NonCon= 3 RMS=9.31D-09 Max=3.52D-07 LinEq1: Iter= 80 NonCon= 3 RMS=4.72D-09 Max=2.45D-07 LinEq1: Iter= 81 NonCon= 1 RMS=1.58D-09 Max=1.04D-07 LinEq1: Iter= 82 NonCon= 0 RMS=6.67D-10 Max=2.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348545D+03 2 0.757941D-02 0.348723D+03 3 0.149564D-01 -0.438953D-02 0.563927D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387216D+03 2 0.967056D-02 0.387443D+03 3 0.182089D-01 -0.660439D-02 0.692907D+03 Isotropic polarizability for W= 0.058042 489.19 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414623D+03 2 0.114922D-01 0.414892D+03 3 0.176263D-01 -0.920961D-02 0.815043D+03 Isotropic polarizability for W= 0.072323 548.19 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466909D+03 2 0.163117D-01 0.467285D+03 3 -0.294589D+00 -0.695405D-01 0.229449D+04 Isotropic polarizability for W= 0.088645 1076.23 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739698D+03 2 -0.443980D+00 0.730493D+03 3 -0.759090D+02 -0.157484D+00 -0.192544D+06 Isotropic polarizability for W= 0.123144 -63691.14 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.275647D+03 2 0.598163D+01 0.408185D+03 3 -0.449608D+00 0.110230D+00 -0.680411D+03 Isotropic polarizability for W= 0.140195 1.14 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.151653D+05 2 0.163891D+02 0.156043D+05 3 0.379463D+02 -0.101080D+01 0.410737D+04 Isotropic polarizability for W= 0.154452 11625.66 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348545D+03 0.757941D-02 0.149564D-01 2 0.757941D-02 0.348723D+03-0.438953D-02 3 0.149564D-01-0.438953D-02 0.563927D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387216D+03 0.967056D-02 0.182089D-01 2 0.967056D-02 0.387443D+03-0.660439D-02 3 0.182089D-01-0.660439D-02 0.692907D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414623D+03 0.114922D-01 0.176263D-01 2 0.114922D-01 0.414892D+03-0.920961D-02 3 0.176263D-01-0.920961D-02 0.815043D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466909D+03 0.163117D-01-0.294589D+00 2 0.163117D-01 0.467285D+03-0.695405D-01 3-0.294589D+00-0.695405D-01 0.229449D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739698D+03-0.443980D+00-0.759090D+02 2-0.443980D+00 0.730493D+03-0.157484D+00 3-0.759090D+02-0.157484D+00-0.192544D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.275647D+03 0.598163D+01-0.449608D+00 2 0.598163D+01 0.408185D+03 0.110230D+00 3-0.449608D+00 0.110230D+00-0.680411D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.151653D+05 0.163891D+02 0.379463D+02 2 0.163891D+02 0.156043D+05-0.101080D+01 3 0.379463D+02-0.101080D+01 0.410737D+04 Leave Link 1002 at Fri Aug 1 02:17:50 2008, MaxMem= 1009254400 cpu: 36682.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61905 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25697 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23566 Alpha occ. eigenvalues -- -0.38413 -0.38249 -0.38206 -0.38205 -0.37907 Alpha occ. eigenvalues -- -0.37756 -0.37754 -0.37261 -0.37258 -0.37251 Alpha occ. eigenvalues -- -0.37250 -0.37083 -0.36909 -0.36908 -0.36081 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33610 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31651 -0.31350 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09103 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05938 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00388 0.00671 Alpha virt. eigenvalues -- 0.00675 0.03604 0.03606 0.04274 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09896 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11614 0.15137 0.15138 0.19686 0.19892 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24058 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26075 0.26078 0.27239 Alpha virt. eigenvalues -- 0.29013 0.29260 0.29278 0.33301 0.33301 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55374 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56148 0.57384 0.57414 0.59449 Alpha virt. eigenvalues -- 0.59454 0.65535 0.65561 0.65639 0.65687 Alpha virt. eigenvalues -- 0.65906 0.65908 0.69429 0.70577 0.70811 Alpha virt. eigenvalues -- 0.71192 0.71192 0.73425 0.73430 0.73994 Alpha virt. eigenvalues -- 0.73997 0.78381 0.84197 0.84220 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88942 0.90136 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93195 0.93205 0.98950 0.98960 1.02392 Alpha virt. eigenvalues -- 1.02425 1.04489 1.04503 1.08239 1.08573 Alpha virt. eigenvalues -- 1.08580 1.10366 1.10416 1.11723 1.19873 Alpha virt. eigenvalues -- 1.38642 1.56120 1.56133 1.67322 1.80934 Alpha virt. eigenvalues -- 1.80992 2.80500 2.80600 3.12538 3.73800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913186 -0.005376 -0.003164 -0.003113 -0.003255 0.080646 2 Ag -0.005376 18.912626 0.080631 0.080553 0.080744 -0.003218 3 Ag -0.003164 0.080631 18.607668 0.011228 0.048207 0.011461 4 Ag -0.003113 0.080553 0.011228 18.607741 0.048049 0.064431 5 Ag -0.003255 0.080744 0.048207 0.048049 18.608714 0.064951 6 Ag 0.080646 -0.003218 0.011461 0.064431 0.064951 18.608304 7 Ag 0.080611 -0.003201 0.064447 0.011461 0.064894 0.047939 8 Ag 0.080613 -0.003213 0.064488 0.011466 0.011523 0.011519 9 Ag 0.080629 -0.003210 0.011455 0.064390 0.011526 0.048243 10 Ag -0.003253 0.080755 0.048179 0.048071 0.011665 0.011533 7 8 9 10 1 Ag 0.080611 0.080613 0.080629 -0.003253 2 Ag -0.003201 -0.003213 -0.003210 0.080755 3 Ag 0.064447 0.064488 0.011455 0.048179 4 Ag 0.011461 0.011466 0.064390 0.048071 5 Ag 0.064894 0.011523 0.011526 0.011665 6 Ag 0.047939 0.011519 0.048243 0.011533 7 Ag 18.608102 0.048169 0.011481 0.011518 8 Ag 0.048169 18.608206 0.047944 0.064935 9 Ag 0.011481 0.047944 18.608222 0.064910 10 Ag 0.011518 0.064935 0.064910 18.608698 Mulliken atomic charges: 1 1 Ag -0.217523 2 Ag -0.217091 3 Ag 0.055399 4 Ag 0.055722 5 Ag 0.052981 6 Ag 0.054189 7 Ag 0.054579 8 Ag 0.054348 9 Ag 0.054410 10 Ag 0.052987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217523 2 Ag -0.217091 3 Ag 0.055399 4 Ag 0.055722 5 Ag 0.052981 6 Ag 0.054189 7 Ag 0.054579 8 Ag 0.054348 9 Ag 0.054410 10 Ag 0.052987 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0000 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6620 YY= -194.6238 ZZ= -206.1104 XY= 0.0016 XZ= 0.0091 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8034 YY= 3.8416 ZZ= -7.6450 XY= 0.0016 XZ= 0.0091 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.0152 ZZZ= -1991.2784 XYY= -0.0060 XXY= -0.0055 XXZ= -626.9262 XZZ= 0.0502 YZZ= -0.0052 YYZ= -626.7545 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.1322 YYYY= -2146.3204 ZZZZ=-17541.3744 XXXY= -0.0497 XXXZ= -0.0570 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.1970 ZZZY= -0.0393 XXYY= -715.0785 XXZZ= -3117.8713 YYZZ= -3117.4500 XXYZ= -0.0126 YYXZ= -0.0377 ZZXY= -0.0108 N-N= 2.451921356639D+03 E-N=-8.035380224205D+03 KE= 5.398935580678D+02 Exact polarizability: 348.545 0.008 348.723 0.015 -0.004 563.927 Approx polarizability: 935.580 0.022 936.136 0.089 -0.0131491.801 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 02:18:07 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 1. Leave Link 106 at Fri Aug 1 02:18:20 2008, MaxMem= 1009254400 cpu: 5.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7462610736 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 02:18:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 02:19:04 2008, MaxMem= 1009254400 cpu: 52.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 02:19:15 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 02:19:31 2008, MaxMem= 1009254400 cpu: 13.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691809438 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691809438 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=1.05D-04 OVMax= 9.39D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691813053 Delta-E= -0.000000036146 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691813053 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.32D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.61D-08 OVMax= 2.98D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691813216 Delta-E= -0.000000001632 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691813216 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.443D+00 0.568D+00 Coeff: -0.105D-01 0.443D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=1.30D-05 DE=-1.63D-09 OVMax= 2.43D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691813457 Delta-E= -0.000000002407 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691813457 IErMin= 4 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.254D+00 0.353D+00 0.402D+00 Coeff: -0.928D-02 0.254D+00 0.353D+00 0.402D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.21D-06 DE=-2.41D-09 OVMax= 1.11D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691813483 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691813483 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.933D-01 0.149D+00 0.248D+00 0.515D+00 Coeff: -0.475D-02 0.933D-01 0.149D+00 0.248D+00 0.515D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=2.66D-06 DE=-2.66D-10 OVMax= 5.18D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691813488 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691813488 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.999D-02 0.290D-03 0.591D-01 0.386D+00 0.565D+00 Coeff: -0.361D-03-0.999D-02 0.290D-03 0.591D-01 0.386D+00 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.19D-06 DE=-4.68D-11 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691813486 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691813488 IErMin= 7 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.174D-01-0.190D-01 0.252D-02 0.118D+00 0.280D+00 Coeff-Com: 0.636D+00 Coeff: 0.422D-03-0.174D-01-0.190D-01 0.252D-02 0.118D+00 0.280D+00 Coeff: 0.636D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.35D-07 DE= 2.32D-11 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691813483 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691813488 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 2.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.789D-02-0.954D-02-0.534D-02 0.133D-01 0.696D-01 Coeff-Com: 0.329D+00 0.611D+00 Coeff: 0.250D-03-0.789D-02-0.954D-02-0.534D-02 0.133D-01 0.696D-01 Coeff: 0.329D+00 0.611D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.42D-07 DE= 2.46D-11 OVMax= 6.00D-07 SCF Done: E(RB+HF-LYP) = -1458.04691813 A.U. after 8 cycles Convg = 0.4366D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934561531D+02 PE=-8.035031887608D+03 EE= 3.585345252247D+03 Leave Link 502 at Fri Aug 1 02:21:48 2008, MaxMem= 1009254400 cpu: 490.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204977D-01 Leave Link 801 at Fri Aug 1 02:21:59 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.95D+00 Max=1.24D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.83D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.22D+01 Max=4.08D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.22D+02 Max=1.32D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.81D+02 Max=2.46D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.39D+02 Max=5.51D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.39D+03 Max=1.95D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.12D+03 Max=6.72D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.25D+03 Max=4.51D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.53D+03 Max=7.46D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.29D+04 Max=3.23D+06 LinEq1: Iter= 13 NonCon= 21 RMS=9.78D+04 Max=8.93D+06 LinEq1: Iter= 14 NonCon= 21 RMS=2.03D+05 Max=1.63D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.67D+05 Max=3.34D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.12D+06 Max=9.40D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.35D+06 Max=3.03D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.55D+06 Max=1.41D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.03D+06 Max=3.43D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.30D+06 Max=3.00D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.86D+06 Max=1.48D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.87D+06 Max=3.21D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.75D+06 Max=2.90D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.82D+06 Max=4.91D+08 LinEq1: Iter= 25 NonCon= 18 RMS=8.07D+06 Max=5.57D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.63D+06 Max=1.83D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.24D+06 Max=9.61D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.14D+06 Max=8.75D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.27D+06 Max=9.58D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.54D+06 Max=1.38D+08 LinEq1: Iter= 31 NonCon= 18 RMS=7.41D+05 Max=7.32D+07 LinEq1: Iter= 32 NonCon= 18 RMS=9.67D+05 Max=1.02D+08 LinEq1: Iter= 33 NonCon= 18 RMS=7.36D+05 Max=3.62D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.85D+05 Max=2.15D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.46D+05 Max=1.70D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.10D+05 Max=1.43D+07 LinEq1: Iter= 37 NonCon= 16 RMS=1.77D+05 Max=8.32D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.79D+05 Max=8.17D+06 LinEq1: Iter= 39 NonCon= 14 RMS=1.51D+05 Max=4.85D+06 LinEq1: Iter= 40 NonCon= 13 RMS=1.06D+05 Max=6.86D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.72D+04 Max=2.82D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.48D+04 Max=2.41D+06 LinEq1: Iter= 43 NonCon= 10 RMS=2.90D+04 Max=1.29D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.98D+04 Max=1.04D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.94D+04 Max=9.68D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.27D+04 Max=7.21D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.83D+03 Max=5.19D+05 LinEq1: Iter= 48 NonCon= 9 RMS=3.79D+03 Max=9.77D+04 LinEq1: Iter= 49 NonCon= 9 RMS=1.13D+03 Max=4.84D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.81D+02 Max=2.67D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.81D+02 Max=1.45D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.70D+02 Max=1.67D+04 LinEq1: Iter= 53 NonCon= 9 RMS=1.82D+02 Max=5.82D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.23D+02 Max=3.28D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.29D+01 Max=2.53D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.88D+01 Max=1.95D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.48D+01 Max=7.79D+02 LinEq1: Iter= 58 NonCon= 9 RMS=9.52D+00 Max=4.58D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.26D+00 Max=2.04D+02 LinEq1: Iter= 60 NonCon= 8 RMS=1.93D+00 Max=7.20D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.08D+00 Max=4.23D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.24D-01 Max=1.58D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.49D-01 Max=7.11D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.08D-02 Max=2.33D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.27D-02 Max=8.11D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.35D-03 Max=3.88D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.34D-03 Max=1.36D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.19D-04 Max=3.55D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.43D-04 Max=2.46D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.24D-04 Max=4.18D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.48D-05 Max=1.91D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.86D-05 Max=9.88D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.50D-06 Max=3.28D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.01D-06 Max=6.33D-05 LinEq1: Iter= 75 NonCon= 3 RMS=5.99D-07 Max=2.52D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.66D-07 Max=8.45D-06 LinEq1: Iter= 77 NonCon= 3 RMS=6.99D-08 Max=2.90D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.59D-08 Max=8.46D-07 LinEq1: Iter= 79 NonCon= 3 RMS=8.50D-09 Max=4.91D-07 LinEq1: Iter= 80 NonCon= 2 RMS=4.52D-09 Max=1.71D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.50D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348621D+03 2 0.758087D-02 0.348735D+03 3 -0.148923D-01 -0.439031D-02 0.563953D+03 Isotropic polarizability for W= 0.000000 420.44 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387311D+03 2 0.967261D-02 0.387456D+03 3 -0.195072D-01 -0.660636D-02 0.692951D+03 Isotropic polarizability for W= 0.058042 489.24 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414733D+03 2 0.114953D-01 0.414905D+03 3 -0.220677D-01 -0.921294D-02 0.815118D+03 Isotropic polarizability for W= 0.072323 548.25 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467058D+03 2 0.163034D-01 0.467300D+03 3 0.105507D+00 -0.697678D-01 0.229940D+04 Isotropic polarizability for W= 0.088645 1077.92 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737415D+03 2 -0.436573D+00 0.731401D+03 3 0.433344D+02 -0.957877D+00 -0.189465D+06 Isotropic polarizability for W= 0.123144 -62665.45 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.332751D+03 2 0.556614D+01 0.413990D+03 3 0.461374D+00 0.104505D+00 -0.679985D+03 Isotropic polarizability for W= 0.140195 22.25 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153757D+05 2 0.166806D+02 0.156489D+05 3 -0.323480D+02 -0.113279D+01 0.421437D+04 Isotropic polarizability for W= 0.154452 11746.32 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348621D+03 0.758087D-02-0.148923D-01 2 0.758087D-02 0.348735D+03-0.439031D-02 3-0.148923D-01-0.439031D-02 0.563953D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387311D+03 0.967261D-02-0.195072D-01 2 0.967261D-02 0.387456D+03-0.660636D-02 3-0.195072D-01-0.660636D-02 0.692951D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414733D+03 0.114953D-01-0.220677D-01 2 0.114953D-01 0.414905D+03-0.921294D-02 3-0.220677D-01-0.921294D-02 0.815118D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467058D+03 0.163034D-01 0.105507D+00 2 0.163034D-01 0.467300D+03-0.697678D-01 3 0.105507D+00-0.697678D-01 0.229940D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737415D+03-0.436573D+00 0.433344D+02 2-0.436573D+00 0.731401D+03-0.957877D+00 3 0.433344D+02-0.957877D+00-0.189465D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.332751D+03 0.556614D+01 0.461374D+00 2 0.556614D+01 0.413990D+03 0.104505D+00 3 0.461374D+00 0.104505D+00-0.679985D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153757D+05 0.166806D+02-0.323480D+02 2 0.166806D+02 0.156489D+05-0.113279D+01 3-0.323480D+02-0.113279D+01 0.421437D+04 Leave Link 1002 at Fri Aug 1 04:58:20 2008, MaxMem= 1009254400 cpu: 36531.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61903 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25977 -2.25975 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38410 -0.38246 -0.38205 -0.38201 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37245 -0.37081 -0.36907 -0.36906 -0.36078 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33607 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32583 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31958 -0.31957 -0.31957 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09105 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01927 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00381 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00673 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04277 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09034 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11133 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11612 0.15136 0.15137 0.19683 0.19889 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24060 0.25174 0.26071 0.26073 0.27236 Alpha virt. eigenvalues -- 0.29009 0.29260 0.29271 0.33294 0.33301 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55371 0.55375 Alpha virt. eigenvalues -- 0.56136 0.56144 0.57385 0.57405 0.59444 Alpha virt. eigenvalues -- 0.59480 0.65536 0.65554 0.65639 0.65669 Alpha virt. eigenvalues -- 0.65908 0.65911 0.69431 0.70572 0.70805 Alpha virt. eigenvalues -- 0.71187 0.71189 0.73423 0.73431 0.73992 Alpha virt. eigenvalues -- 0.73992 0.78379 0.84197 0.84212 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88936 0.90136 0.90150 0.93186 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98947 0.98954 1.02393 Alpha virt. eigenvalues -- 1.02416 1.04488 1.04498 1.08241 1.08565 Alpha virt. eigenvalues -- 1.08603 1.10372 1.10401 1.11721 1.19882 Alpha virt. eigenvalues -- 1.38643 1.55978 1.56139 1.67338 1.80961 Alpha virt. eigenvalues -- 1.80994 2.80545 2.80604 3.12492 3.73701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913238 -0.005370 -0.003139 -0.003180 -0.003235 0.080615 2 Ag -0.005370 18.912672 0.080618 0.080670 0.080729 -0.003233 3 Ag -0.003139 0.080618 18.607794 0.011313 0.048125 0.011462 4 Ag -0.003180 0.080670 0.011313 18.607725 0.048215 0.064602 5 Ag -0.003235 0.080729 0.048125 0.048215 18.608426 0.064887 6 Ag 0.080615 -0.003233 0.011462 0.064602 0.064887 18.608193 7 Ag 0.080612 -0.003223 0.064512 0.011446 0.064845 0.047971 8 Ag 0.080614 -0.003234 0.064553 0.011452 0.011502 0.011526 9 Ag 0.080597 -0.003225 0.011456 0.064561 0.011489 0.048122 10 Ag -0.003232 0.080740 0.048097 0.048237 0.011594 0.011496 7 8 9 10 1 Ag 0.080612 0.080614 0.080597 -0.003232 2 Ag -0.003223 -0.003234 -0.003225 0.080740 3 Ag 0.064512 0.064553 0.011456 0.048097 4 Ag 0.011446 0.011452 0.064561 0.048237 5 Ag 0.064845 0.011502 0.011489 0.011594 6 Ag 0.047971 0.011526 0.048122 0.011496 7 Ag 18.608210 0.048171 0.011488 0.011498 8 Ag 0.048171 18.608314 0.047976 0.064886 9 Ag 0.011488 0.047976 18.608110 0.064846 10 Ag 0.011498 0.064886 0.064846 18.608410 Mulliken atomic charges: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055209 4 Ag 0.054958 5 Ag 0.053422 6 Ag 0.054358 7 Ag 0.054470 8 Ag 0.054240 9 Ag 0.054579 10 Ag 0.053428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055209 4 Ag 0.054958 5 Ag 0.053422 6 Ag 0.054358 7 Ag 0.054470 8 Ag 0.054240 9 Ag 0.054579 10 Ag 0.053428 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= -0.0027 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6514 YY= -194.6274 ZZ= -206.1195 XY= 0.0016 XZ= -0.0069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8147 YY= 3.8387 ZZ= -7.6534 XY= 0.0016 XZ= -0.0069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0904 YYY= -0.0152 ZZZ= -1991.3792 XYY= 0.0306 XXY= -0.0055 XXZ= -626.8744 XZZ= -0.0084 YZZ= -0.0052 YYZ= -626.7655 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.9368 YYYY= -2146.3642 ZZZZ=-17542.3430 XXXY= -0.0497 XXXZ= 0.3107 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= 0.1290 ZZZY= -0.0393 XXYY= -715.2398 XXZZ= -3117.7670 YYZZ= -3117.5022 XXYZ= -0.0126 YYXZ= 0.1150 ZZXY= -0.0108 N-N= 2.451746261074D+03 E-N=-8.035031882866D+03 KE= 5.398934561531D+02 Exact polarizability: 348.621 0.008 348.735 -0.015 -0.004 563.953 Approx polarizability: 935.819 0.022 936.165 -0.074 -0.0131491.867 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 04:58:38 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 2. Leave Link 106 at Fri Aug 1 04:58:56 2008, MaxMem= 1009254400 cpu: 15.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338016264 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 04:59:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 04:59:37 2008, MaxMem= 1009254400 cpu: 46.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 04:59:50 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. Leave Link 401 at Fri Aug 1 05:00:07 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813907 DIIS: error= 1.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813907 IErMin= 1 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.44D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817807 Delta-E= -0.000000039001 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817807 IErMin= 2 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01 0.961D+00 Coeff: 0.390D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.30D-07 MaxDP=3.30D-05 DE=-3.90D-08 OVMax= 3.40D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817843 Delta-E= -0.000000000365 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817843 IErMin= 2 ErrMin= 1.56D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.459D+00 0.551D+00 Coeff: -0.106D-01 0.459D+00 0.551D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=8.77D-06 DE=-3.65D-10 OVMax= 3.40D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817944 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817944 IErMin= 2 ErrMin= 1.56D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-02 0.280D+00 0.405D+00 0.324D+00 Coeff: -0.971D-02 0.280D+00 0.405D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 1.49D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691818016 Delta-E= -0.000000000727 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691818016 IErMin= 5 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.427D-01 0.115D+00 0.133D+00 0.713D+00 Coeff: -0.288D-02 0.427D-01 0.115D+00 0.133D+00 0.713D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.22D-07 DE=-7.27D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691818021 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691818021 IErMin= 6 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 9.33D-13 BMatP= 6.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.147D-01 0.675D-02 0.370D-01 0.328D+00 0.643D+00 Coeff: -0.113D-03-0.147D-01 0.675D-02 0.370D-01 0.328D+00 0.643D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.67D-07 DE=-4.41D-11 OVMax= 9.08D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691818020 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691818021 IErMin= 7 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.928D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.928D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=7.55D-08 DE= 5.00D-12 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4641D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070950D+02 PE=-8.035206039030D+03 EE= 3.585431812129D+03 Leave Link 502 at Fri Aug 1 05:02:19 2008, MaxMem= 1009254400 cpu: 459.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205333D-01 Leave Link 801 at Fri Aug 1 05:02:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.25D+02 Max=1.32D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.49D+02 Max=6.96D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.45D+03 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+03 Max=2.16D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D+03 Max=1.53D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.59D+03 Max=7.33D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.97D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.15D+03 Max=9.23D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.43D+04 Max=2.74D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.12D+04 Max=8.58D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.71D+05 Max=1.48D+07 LinEq1: Iter= 15 NonCon= 21 RMS=4.30D+05 Max=2.72D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.12D+06 Max=1.02D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.54D+06 Max=3.44D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.45D+06 Max=9.93D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.27D+06 Max=2.18D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.69D+06 Max=3.35D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.73D+06 Max=1.26D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.70D+06 Max=2.51D+08 LinEq1: Iter= 23 NonCon= 20 RMS=5.25D+06 Max=5.61D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.76D+06 Max=4.09D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.06D+06 Max=2.53D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.15D+06 Max=9.85D+07 LinEq1: Iter= 27 NonCon= 18 RMS=9.99D+05 Max=6.62D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.54D+06 Max=1.36D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.22D+06 Max=1.60D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.90D+06 Max=1.99D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.21D+06 Max=1.36D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.24D+06 Max=1.06D+08 LinEq1: Iter= 33 NonCon= 18 RMS=7.92D+05 Max=3.77D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.69D+05 Max=2.81D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.76D+05 Max=1.91D+07 LinEq1: Iter= 36 NonCon= 17 RMS=2.83D+05 Max=1.98D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.34D+05 Max=9.78D+06 LinEq1: Iter= 38 NonCon= 16 RMS=2.24D+05 Max=1.35D+07 LinEq1: Iter= 39 NonCon= 14 RMS=2.03D+05 Max=1.05D+07 LinEq1: Iter= 40 NonCon= 13 RMS=1.70D+05 Max=8.57D+06 LinEq1: Iter= 41 NonCon= 12 RMS=1.28D+05 Max=6.40D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.42D+04 Max=3.94D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.77D+04 Max=1.97D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.47D+04 Max=8.51D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.10D+04 Max=1.20D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.83D+04 Max=8.71D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.19D+04 Max=4.83D+05 LinEq1: Iter= 48 NonCon= 9 RMS=7.24D+03 Max=2.15D+05 LinEq1: Iter= 49 NonCon= 9 RMS=4.86D+03 Max=1.96D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.50D+03 Max=4.99D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.66D+02 Max=2.10D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.28D+02 Max=1.56D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.24D+02 Max=1.35D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.03D+02 Max=1.57D+04 LinEq1: Iter= 55 NonCon= 9 RMS=6.44D+01 Max=2.38D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.90D+01 Max=1.20D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.11D+01 Max=5.60D+02 LinEq1: Iter= 58 NonCon= 9 RMS=5.81D+00 Max=3.09D+02 LinEq1: Iter= 59 NonCon= 9 RMS=2.98D+00 Max=1.37D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.76D+00 Max=8.82D+01 LinEq1: Iter= 61 NonCon= 7 RMS=7.43D-01 Max=2.19D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.14D-01 Max=1.56D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.80D-01 Max=6.42D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.70D-02 Max=1.96D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.94D-02 Max=8.78D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.63D-03 Max=4.08D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.23D-03 Max=1.60D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.60D-04 Max=3.98D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.08D-04 Max=1.56D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.37D-04 Max=7.99D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.35D-05 Max=3.33D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.52D-05 Max=9.26D-04 LinEq1: Iter= 73 NonCon= 3 RMS=4.65D-06 Max=1.94D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.87D-06 Max=7.30D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.16D-07 Max=2.55D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.67D-07 Max=1.44D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.43D-07 Max=5.67D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.30D-08 Max=1.76D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.81D-08 Max=7.80D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.73D-09 Max=3.82D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.78D-09 Max=1.31D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.27D-10 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.276488D-02 0.348729D+03 3 0.387969D-04 -0.295433D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.455409D-02 0.387450D+03 3 -0.642162D-03 -0.452015D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.611444D-02 0.414898D+03 3 -0.220372D-02 -0.714696D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.931485D-02 0.467293D+03 3 -0.952701D-01 -0.172736D+00 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738563D+03 2 0.103726D+01 0.730947D+03 3 -0.153909D+02 -0.227719D+02 -0.191010D+06 Isotropic polarizability for W= 0.123144 -63180.00 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305034D+03 2 0.807779D+00 0.411144D+03 3 0.179823D-01 0.294274D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.99 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.212931D+02 0.156267D+05 3 0.346282D+01 -0.228489D+02 0.416019D+04 Isotropic polarizability for W= 0.154452 11685.45 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.276488D-02 0.387969D-04 2 0.276488D-02 0.348729D+03-0.295433D-02 3 0.387969D-04-0.295433D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.455409D-02-0.642162D-03 2 0.455409D-02 0.387450D+03-0.452015D-02 3-0.642162D-03-0.452015D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.611444D-02-0.220372D-02 2 0.611444D-02 0.414898D+03-0.714696D-02 3-0.220372D-02-0.714696D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.931485D-02-0.952701D-01 2 0.931485D-02 0.467293D+03-0.172736D+00 3-0.952701D-01-0.172736D+00 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738563D+03 0.103726D+01-0.153909D+02 2 0.103726D+01 0.730947D+03-0.227719D+02 3-0.153909D+02-0.227719D+02-0.191010D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305034D+03 0.807779D+00 0.179823D-01 2 0.807779D+00 0.411144D+03 0.294274D+00 3 0.179823D-01 0.294274D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.212931D+02 0.346282D+01 2 0.212931D+02 0.156267D+05-0.228489D+02 3 0.346282D+01-0.228489D+02 0.416019D+04 Leave Link 1002 at Fri Aug 1 07:42:03 2008, MaxMem= 1009254400 cpu: 37177.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20836 0.20838 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25176 0.26072 0.26077 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10365 1.10413 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80929 Alpha virt. eigenvalues -- 1.81012 2.80496 2.80629 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003238 0.080613 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080742 -0.003258 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048146 0.011463 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048227 0.064572 5 Ag -0.003238 0.080742 0.048146 0.048227 18.608519 0.064957 6 Ag 0.080613 -0.003258 0.011463 0.064572 0.064957 18.608226 7 Ag 0.080602 -0.003206 0.064477 0.011446 0.064859 0.047950 8 Ag 0.080623 -0.003229 0.064523 0.011466 0.011505 0.011512 9 Ag 0.080631 -0.003185 0.011454 0.064421 0.011487 0.048182 10 Ag -0.003249 0.080742 0.048158 0.048059 0.011629 0.011535 7 8 9 10 1 Ag 0.080602 0.080623 0.080631 -0.003249 2 Ag -0.003206 -0.003229 -0.003185 0.080742 3 Ag 0.064477 0.064523 0.011454 0.048158 4 Ag 0.011446 0.011466 0.064421 0.048059 5 Ag 0.064859 0.011505 0.011487 0.011629 6 Ag 0.047950 0.011512 0.048182 0.011535 7 Ag 18.608135 0.048170 0.011495 0.011516 8 Ag 0.048170 18.608281 0.047966 0.064921 9 Ag 0.011495 0.047966 18.608189 0.064840 10 Ag 0.011516 0.064921 0.064840 18.608604 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053166 6 Ag 0.054249 7 Ag 0.054556 8 Ag 0.054262 9 Ag 0.054519 10 Ag 0.053244 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053166 6 Ag 0.054249 7 Ag 0.054556 8 Ag 0.054262 9 Ag 0.054519 10 Ag 0.053244 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0012 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0012 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0728 ZZZ= -1991.3288 XYY= 0.0123 XXY= -0.0298 XXZ= -626.9003 XZZ= 0.0209 YZZ= -0.0273 YYZ= -626.7600 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3424 ZZZZ=-17541.8588 XXXY= 0.0622 XXXZ= 0.1269 YYYX= 0.0730 YYYZ= -0.2899 ZZZX= 0.1630 ZZZY= -0.3273 XXYY= -715.1591 XXZZ= -3117.8191 YYZZ= -3117.4761 XXYZ= -0.1056 YYXZ= 0.0387 ZZXY= 0.0288 N-N= 2.451833801626D+03 E-N=-8.035206038942D+03 KE= 5.398935070950D+02 Exact polarizability: 348.583 0.003 348.729 0.000 -0.003 563.940 Approx polarizability: 935.699 -0.005 936.150 0.008 -0.0021491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 07:42:17 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 1. Leave Link 106 at Fri Aug 1 07:42:31 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337997115 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 07:42:43 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 07:43:10 2008, MaxMem= 1009254400 cpu: 46.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 07:43:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 07:43:32 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813738 DIIS: error= 1.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813738 IErMin= 1 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.44D-04 OVMax= 1.03D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817634 Delta-E= -0.000000038966 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817634 IErMin= 2 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01 0.961D+00 Coeff: 0.390D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=3.29D-05 DE=-3.90D-08 OVMax= 3.39D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817667 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817667 IErMin= 2 ErrMin= 1.49D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.458D+00 0.553D+00 Coeff: -0.107D-01 0.458D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=8.71D-06 DE=-3.26D-10 OVMax= 3.37D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817772 Delta-E= -0.000000001054 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817772 IErMin= 2 ErrMin= 1.49D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.93D-06 DE=-1.05D-09 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817847 Delta-E= -0.000000000748 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817847 IErMin= 5 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.427D-01 0.115D+00 0.134D+00 0.712D+00 Coeff: -0.288D-02 0.427D-01 0.115D+00 0.134D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.24D-07 DE=-7.48D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817849 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691817849 IErMin= 6 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 6.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.147D-01 0.675D-02 0.376D-01 0.327D+00 0.643D+00 Coeff: -0.113D-03-0.147D-01 0.675D-02 0.376D-01 0.327D+00 0.643D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.68D-07 DE=-2.09D-11 OVMax= 9.08D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817845 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691817849 IErMin= 7 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.953D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.953D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=7.55D-08 DE= 3.73D-11 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4640D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070971D+02 PE=-8.035206035145D+03 EE= 3.585431810158D+03 Leave Link 502 at Fri Aug 1 07:45:39 2008, MaxMem= 1009254400 cpu: 455.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204211D-01 Leave Link 801 at Fri Aug 1 07:45:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.01D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.75D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.21D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.23D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.03D+02 Max=1.06D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.27D+02 Max=5.06D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.02D+03 Max=1.09D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.66D+03 Max=1.91D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.93D+03 Max=1.23D+05 LinEq1: Iter= 9 NonCon= 21 RMS=3.37D+03 Max=3.89D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.03D+03 Max=4.18D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.81D+04 Max=1.72D+06 LinEq1: Iter= 12 NonCon= 21 RMS=5.94D+04 Max=5.69D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.88D+05 Max=1.79D+07 LinEq1: Iter= 14 NonCon= 21 RMS=4.12D+05 Max=3.08D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.72D+05 Max=7.52D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.37D+06 Max=1.31D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.58D+06 Max=3.45D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.48D+06 Max=9.85D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.31D+06 Max=2.29D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.73D+06 Max=3.37D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.69D+06 Max=1.24D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.41D+06 Max=2.46D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.13D+06 Max=3.86D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.90D+06 Max=3.61D+08 LinEq1: Iter= 25 NonCon= 18 RMS=2.78D+06 Max=3.27D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.55D+06 Max=2.11D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.02D+06 Max=7.65D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.59D+06 Max=1.71D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.59D+06 Max=1.51D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.44D+06 Max=9.63D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.89D+06 Max=1.43D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.20D+06 Max=8.55D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.34D+05 Max=4.97D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.73D+05 Max=2.63D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.20D+05 Max=1.65D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.47D+05 Max=2.22D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.45D+05 Max=9.74D+06 LinEq1: Iter= 38 NonCon= 16 RMS=2.55D+05 Max=1.57D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.55D+05 Max=7.77D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.20D+05 Max=4.70D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.08D+05 Max=3.82D+06 LinEq1: Iter= 42 NonCon= 12 RMS=7.60D+04 Max=4.60D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.49D+04 Max=2.28D+06 LinEq1: Iter= 44 NonCon= 12 RMS=2.96D+04 Max=1.30D+06 LinEq1: Iter= 45 NonCon= 10 RMS=2.10D+04 Max=1.16D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.00D+04 Max=1.02D+06 LinEq1: Iter= 47 NonCon= 9 RMS=1.06D+04 Max=4.35D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.54D+03 Max=2.09D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.46D+03 Max=1.43D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.44D+03 Max=4.79D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.61D+02 Max=2.37D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.89D+02 Max=1.53D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.34D+02 Max=1.63D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.63D+02 Max=1.31D+04 LinEq1: Iter= 55 NonCon= 9 RMS=6.13D+01 Max=2.59D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.63D+01 Max=1.15D+03 LinEq1: Iter= 57 NonCon= 9 RMS=8.91D+00 Max=3.70D+02 LinEq1: Iter= 58 NonCon= 9 RMS=4.19D+00 Max=2.54D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.70D+00 Max=1.03D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.02D+00 Max=3.67D+01 LinEq1: Iter= 61 NonCon= 7 RMS=6.20D-01 Max=1.75D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.04D-01 Max=1.38D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.86D-01 Max=6.69D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.71D-02 Max=2.01D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.02D-02 Max=9.97D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.62D-03 Max=4.27D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.24D-03 Max=1.70D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.76D-04 Max=4.80D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.20D-04 Max=1.73D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.39D-04 Max=6.94D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.60D-05 Max=3.53D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.79D-05 Max=8.37D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.45D-06 Max=2.48D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.04D-06 Max=6.89D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.68D-07 Max=3.65D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.64D-07 Max=1.38D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.48D-07 Max=6.04D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.64D-08 Max=1.95D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.93D-08 Max=8.96D-07 LinEq1: Iter= 80 NonCon= 3 RMS=8.29D-09 Max=3.72D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.84D-09 Max=1.08D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.04D-10 Max=4.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.123954D-01 0.348729D+03 3 0.381841D-04 -0.582551D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.147891D-01 0.387450D+03 3 -0.643244D-03 -0.869060D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.168731D-01 0.414898D+03 3 -0.220501D-02 -0.112756D-01 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.233003D-01 0.467293D+03 3 -0.951428D-01 0.334283D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738606D+03 2 -0.191900D+01 0.730985D+03 3 -0.156637D+02 0.216649D+02 -0.191032D+06 Isotropic polarizability for W= 0.123144 -63187.63 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304941D+03 2 0.107287D+02 0.410999D+03 3 0.222325D-01 -0.797737D-01 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152694D+05 2 0.117737D+02 0.156267D+05 3 0.351509D+01 0.207073D+02 0.416016D+04 Isotropic polarizability for W= 0.154452 11685.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.123954D-01 0.381841D-04 2 0.123954D-01 0.348729D+03-0.582551D-02 3 0.381841D-04-0.582551D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.147891D-01-0.643244D-03 2 0.147891D-01 0.387450D+03-0.869060D-02 3-0.643244D-03-0.869060D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.168731D-01-0.220501D-02 2 0.168731D-01 0.414898D+03-0.112756D-01 3-0.220501D-02-0.112756D-01 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.233003D-01-0.951428D-01 2 0.233003D-01 0.467293D+03 0.334283D-01 3-0.951428D-01 0.334283D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738606D+03-0.191900D+01-0.156637D+02 2-0.191900D+01 0.730985D+03 0.216649D+02 3-0.156637D+02 0.216649D+02-0.191032D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304941D+03 0.107287D+02 0.222325D-01 2 0.107287D+02 0.410999D+03-0.797737D-01 3 0.222325D-01-0.797737D-01-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.117737D+02 0.351509D+01 2 0.117737D+02 0.156267D+05 0.207073D+02 3 0.351509D+01 0.207073D+02 0.416016D+04 Leave Link 1002 at Fri Aug 1 10:24:37 2008, MaxMem= 1009254400 cpu: 37169.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26071 0.26078 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59445 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10366 1.10411 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80931 Alpha virt. eigenvalues -- 1.81010 2.80501 2.80624 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003152 -0.003146 -0.003252 0.080648 2 Ag -0.005373 18.912649 0.080625 0.080612 0.080731 -0.003193 3 Ag -0.003152 0.080625 18.607731 0.011271 0.048186 0.011461 4 Ag -0.003146 0.080612 0.011271 18.607733 0.048037 0.064461 5 Ag -0.003252 0.080731 0.048186 0.048037 18.608620 0.064881 6 Ag 0.080648 -0.003193 0.011461 0.064461 0.064881 18.608272 7 Ag 0.080621 -0.003218 0.064482 0.011461 0.064880 0.047961 8 Ag 0.080604 -0.003218 0.064518 0.011452 0.011521 0.011534 9 Ag 0.080595 -0.003250 0.011457 0.064531 0.011528 0.048182 10 Ag -0.003235 0.080752 0.048118 0.048249 0.011629 0.011494 7 8 9 10 1 Ag 0.080621 0.080604 0.080595 -0.003235 2 Ag -0.003218 -0.003218 -0.003250 0.080752 3 Ag 0.064482 0.064518 0.011457 0.048118 4 Ag 0.011461 0.011452 0.064531 0.048249 5 Ag 0.064880 0.011521 0.011528 0.011629 6 Ag 0.047961 0.011534 0.048182 0.011494 7 Ag 18.608177 0.048170 0.011474 0.011500 8 Ag 0.048170 18.608239 0.047955 0.064901 9 Ag 0.011474 0.047955 18.608143 0.064916 10 Ag 0.011500 0.064901 0.064916 18.608504 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053237 6 Ag 0.054298 7 Ag 0.054493 8 Ag 0.054326 9 Ag 0.054470 10 Ag 0.053173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055304 4 Ag 0.055339 5 Ag 0.053237 6 Ag 0.054298 7 Ag 0.054493 8 Ag 0.054326 9 Ag 0.054470 10 Ag 0.053173 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0019 XZ= 0.0011 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8091 YY= 3.8401 ZZ= -7.6492 XY= 0.0019 XZ= 0.0011 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0423 ZZZ= -1991.3288 XYY= 0.0123 XXY= 0.0188 XXZ= -626.9003 XZZ= 0.0209 YZZ= 0.0169 YYZ= -626.7600 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5344 YYYY= -2146.3425 ZZZZ=-17541.8586 XXXY= -0.1615 XXXZ= 0.1269 YYYX= -0.1730 YYYZ= 0.2220 ZZZX= 0.1630 ZZZY= 0.2488 XXYY= -715.1591 XXZZ= -3117.8191 YYZZ= -3117.4761 XXYZ= 0.0803 YYXZ= 0.0387 ZZXY= -0.0504 N-N= 2.451833799711D+03 E-N=-8.035206035059D+03 KE= 5.398935070971D+02 Exact polarizability: 348.583 0.012 348.729 0.000 -0.006 563.940 Approx polarizability: 935.699 0.049 936.150 0.008 -0.0241491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 10:24:57 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 2. Leave Link 106 at Fri Aug 1 10:25:13 2008, MaxMem= 1009254400 cpu: 9.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931702843 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 10:25:28 2008, MaxMem= 1009254400 cpu: 0.4 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 10:25:53 2008, MaxMem= 1009254400 cpu: 46.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 10:26:08 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 10:26:23 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821464 DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821464 IErMin= 1 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691826083 Delta-E= -0.000000046192 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691826083 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-01 0.943D+00 Coeff: 0.572D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.22D-05 DE=-4.62D-08 OVMax= 4.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691826175 Delta-E= -0.000000000912 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691826175 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-02 0.455D+00 0.554D+00 Coeff: -0.886D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.11D-05 DE=-9.12D-10 OVMax= 3.62D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691826344 Delta-E= -0.000000001697 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691826344 IErMin= 4 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Coeff: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.86D-06 DE=-1.70D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826416 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826416 IErMin= 5 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.679D-01 0.145D+00 0.194D+00 0.596D+00 Coeff: -0.361D-02 0.679D-01 0.145D+00 0.194D+00 0.596D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-7.15D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826416 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691826416 IErMin= 6 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.190D-01 0.901D-02 0.455D-01 0.362D+00 0.603D+00 Coeff: -0.278D-03-0.190D-01 0.901D-02 0.455D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE= 1.36D-12 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826418 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691826418 IErMin= 7 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.253D-01-0.254D-01-0.120D-01 0.642D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.671D-03-0.253D-01-0.254D-01-0.120D-01 0.642D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.14D-07 DE=-1.86D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826417 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691826418 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.36D-14 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.694D-02-0.855D-02-0.746D-02-0.507D-02 0.304D-01 Coeff-Com: 0.281D+00 0.716D+00 Coeff: 0.247D-03-0.694D-02-0.855D-02-0.746D-02-0.507D-02 0.304D-01 Coeff: 0.281D+00 0.716D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=2.05D-07 DE= 7.28D-12 OVMax= 8.52D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5815D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934702248D+02 PE=-8.035125188833D+03 EE= 3.585391630060D+03 Leave Link 502 at Fri Aug 1 10:28:54 2008, MaxMem= 1009254400 cpu: 521.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204859D-01 Leave Link 801 at Fri Aug 1 10:29:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.85D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.37D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.24D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.37D+02 Max=5.54D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.22D+03 Max=6.83D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.06D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.55D+03 Max=6.57D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.49D+04 Max=1.91D+06 LinEq1: Iter= 13 NonCon= 21 RMS=7.70D+04 Max=6.71D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.88D+05 Max=1.43D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.72D+05 Max=3.79D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.46D+06 Max=1.04D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.89D+06 Max=3.02D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.35D+06 Max=9.54D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.56D+06 Max=7.97D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.80D+06 Max=1.65D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.12D+06 Max=1.37D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.46D+06 Max=1.18D+08 LinEq1: Iter= 23 NonCon= 19 RMS=2.15D+06 Max=2.09D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.67D+06 Max=3.70D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.29D+06 Max=3.70D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.90D+06 Max=1.36D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.77D+05 Max=6.42D+07 LinEq1: Iter= 28 NonCon= 18 RMS=8.55D+05 Max=7.26D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.11D+06 Max=8.50D+07 LinEq1: Iter= 30 NonCon= 18 RMS=5.50D+05 Max=4.43D+07 LinEq1: Iter= 31 NonCon= 18 RMS=6.75D+05 Max=5.91D+07 LinEq1: Iter= 32 NonCon= 18 RMS=6.71D+05 Max=6.46D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.29D+05 Max=3.54D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.20D+05 Max=1.54D+07 LinEq1: Iter= 35 NonCon= 18 RMS=2.97D+05 Max=1.49D+07 LinEq1: Iter= 36 NonCon= 17 RMS=1.85D+05 Max=9.35D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.41D+05 Max=8.58D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.33D+05 Max=8.06D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.07D+05 Max=5.93D+06 LinEq1: Iter= 40 NonCon= 14 RMS=8.02D+04 Max=4.29D+06 LinEq1: Iter= 41 NonCon= 12 RMS=5.87D+04 Max=2.31D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.23D+04 Max=2.16D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.37D+04 Max=1.66D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.30D+04 Max=1.06D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.76D+04 Max=5.83D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.18D+04 Max=4.38D+05 LinEq1: Iter= 47 NonCon= 9 RMS=8.39D+03 Max=3.87D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.07D+03 Max=1.10D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.48D+03 Max=6.71D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.74D+02 Max=2.48D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.71D+02 Max=1.30D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.65D+02 Max=7.53D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.97D+02 Max=4.94D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.10D+02 Max=5.02D+03 LinEq1: Iter= 55 NonCon= 9 RMS=5.22D+01 Max=2.03D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.25D+01 Max=9.51D+02 LinEq1: Iter= 57 NonCon= 9 RMS=1.44D+01 Max=4.58D+02 LinEq1: Iter= 58 NonCon= 9 RMS=8.81D+00 Max=3.01D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.73D+00 Max=1.68D+02 LinEq1: Iter= 60 NonCon= 8 RMS=1.88D+00 Max=6.21D+01 LinEq1: Iter= 61 NonCon= 6 RMS=9.95D-01 Max=4.63D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.12D-01 Max=3.62D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.48D-01 Max=9.76D+00 LinEq1: Iter= 64 NonCon= 6 RMS=3.61D-02 Max=1.46D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.34D-02 Max=5.32D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.03D-03 Max=1.94D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.97D-03 Max=8.08D-02 LinEq1: Iter= 68 NonCon= 6 RMS=8.67D-04 Max=3.12D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.28D-04 Max=1.19D-02 LinEq1: Iter= 70 NonCon= 6 RMS=9.40D-05 Max=2.73D-03 LinEq1: Iter= 71 NonCon= 5 RMS=3.49D-05 Max=1.43D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.34D-05 Max=8.03D-04 LinEq1: Iter= 73 NonCon= 3 RMS=4.76D-06 Max=2.73D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.48D-06 Max=5.85D-05 LinEq1: Iter= 75 NonCon= 3 RMS=5.20D-07 Max=2.44D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.94D-07 Max=7.66D-06 LinEq1: Iter= 77 NonCon= 3 RMS=7.98D-08 Max=3.86D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.52D-08 Max=8.34D-07 LinEq1: Iter= 79 NonCon= 3 RMS=1.17D-08 Max=4.17D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.01D-09 Max=2.00D-07 LinEq1: Iter= 81 NonCon= 1 RMS=1.76D-09 Max=1.14D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.24D-10 Max=2.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348599D+03 2 0.758047D-02 0.348733D+03 3 -0.917368D-02 -0.438933D-02 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387284D+03 2 0.967261D-02 0.387455D+03 3 -0.121397D-01 -0.660749D-02 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414702D+03 2 0.114949D-01 0.414905D+03 3 -0.146969D-01 -0.921230D-02 0.815096D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467015D+03 2 0.163046D-01 0.467306D+03 3 0.935210D-02 -0.700210D-01 0.230450D+04 Isotropic polarizability for W= 0.088645 1079.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739836D+03 2 -0.449455D+00 0.731072D+03 3 0.261525D+02 -0.836805D+00 -0.185441D+06 Isotropic polarizability for W= 0.123144 -61323.49 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.302921D+03 2 0.578845D+01 0.410110D+03 3 -0.442169D+00 0.110368D+00 -0.680396D+03 Isotropic polarizability for W= 0.140195 10.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153635D+05 2 0.166311D+02 0.156277D+05 3 0.180345D+02 -0.102611D+01 0.407652D+04 Isotropic polarizability for W= 0.154452 11689.23 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348599D+03 0.758047D-02-0.917368D-02 2 0.758047D-02 0.348733D+03-0.438933D-02 3-0.917368D-02-0.438933D-02 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387284D+03 0.967261D-02-0.121397D-01 2 0.967261D-02 0.387455D+03-0.660749D-02 3-0.121397D-01-0.660749D-02 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414702D+03 0.114949D-01-0.146969D-01 2 0.114949D-01 0.414905D+03-0.921230D-02 3-0.146969D-01-0.921230D-02 0.815096D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467015D+03 0.163046D-01 0.935210D-02 2 0.163046D-01 0.467306D+03-0.700210D-01 3 0.935210D-02-0.700210D-01 0.230450D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739836D+03-0.449455D+00 0.261525D+02 2-0.449455D+00 0.731072D+03-0.836805D+00 3 0.261525D+02-0.836805D+00-0.185441D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.302921D+03 0.578845D+01-0.442169D+00 2 0.578845D+01 0.410110D+03 0.110368D+00 3-0.442169D+00 0.110368D+00-0.680396D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153635D+05 0.166311D+02 0.180345D+02 2 0.166311D+02 0.156277D+05-0.102611D+01 3 0.180345D+02-0.102611D+01 0.407652D+04 Leave Link 1002 at Fri Aug 1 13:05:18 2008, MaxMem= 1009254400 cpu: 36628.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23566 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37250 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33608 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23870 -0.21083 -0.21077 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10361 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01927 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24058 Alpha virt. eigenvalues -- 0.24061 0.25177 0.26073 0.26077 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29270 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55372 0.55374 Alpha virt. eigenvalues -- 0.56133 0.56149 0.57385 0.57409 0.59447 Alpha virt. eigenvalues -- 0.59467 0.65533 0.65557 0.65638 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71186 0.71191 0.73426 0.73431 0.73995 Alpha virt. eigenvalues -- 0.73998 0.78378 0.84198 0.84214 0.87841 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90135 0.90151 0.93186 Alpha virt. eigenvalues -- 0.93196 0.93205 0.98947 0.98953 1.02391 Alpha virt. eigenvalues -- 1.02426 1.04489 1.04501 1.08231 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10396 1.10414 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56053 1.56138 1.67324 1.80943 Alpha virt. eigenvalues -- 1.80949 2.80533 2.80561 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913241 -0.005374 -0.003145 -0.003167 -0.003237 0.080577 2 Ag -0.005374 18.912680 0.080658 0.080606 0.080689 -0.003230 3 Ag -0.003145 0.080658 18.607793 0.011287 0.048164 0.011447 4 Ag -0.003167 0.080606 0.011287 18.607574 0.048107 0.064645 5 Ag -0.003237 0.080689 0.048164 0.048107 18.608543 0.064961 6 Ag 0.080577 -0.003230 0.011447 0.064645 0.064961 18.608177 7 Ag 0.080637 -0.003196 0.064488 0.011445 0.064877 0.047940 8 Ag 0.080639 -0.003207 0.064529 0.011450 0.011511 0.011524 9 Ag 0.080559 -0.003222 0.011440 0.064604 0.011482 0.048219 10 Ag -0.003235 0.080700 0.048136 0.048128 0.011629 0.011489 7 8 9 10 1 Ag 0.080637 0.080639 0.080559 -0.003235 2 Ag -0.003196 -0.003207 -0.003222 0.080700 3 Ag 0.064488 0.064529 0.011440 0.048136 4 Ag 0.011445 0.011450 0.064604 0.048128 5 Ag 0.064877 0.011511 0.011482 0.011629 6 Ag 0.047940 0.011524 0.048219 0.011489 7 Ag 18.608155 0.048151 0.011486 0.011506 8 Ag 0.048151 18.608259 0.047945 0.064918 9 Ag 0.011486 0.047945 18.608094 0.064920 10 Ag 0.011506 0.064918 0.064920 18.608528 Mulliken atomic charges: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055204 4 Ag 0.055321 5 Ag 0.053275 6 Ag 0.054252 7 Ag 0.054512 8 Ag 0.054282 9 Ag 0.054472 10 Ag 0.053281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055204 4 Ag 0.055321 5 Ag 0.053275 6 Ag 0.054252 7 Ag 0.054512 8 Ag 0.054282 9 Ag 0.054472 10 Ag 0.053281 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.8115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6550 YY= -194.6285 ZZ= -206.1091 XY= 0.0016 XZ= 0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8092 YY= 3.8357 ZZ= -7.6449 XY= 0.0016 XZ= 0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0333 YYY= -0.0152 ZZZ= -1991.3389 XYY= 0.0137 XXY= -0.0055 XXZ= -626.9133 XZZ= 0.0252 YZZ= -0.0052 YYZ= -626.7887 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5111 YYYY= -2146.3830 ZZZZ=-17542.5457 XXXY= -0.0497 XXXZ= 0.2101 YYYX= -0.0500 YYYZ= -0.0339 ZZZX= 0.3373 ZZZY= -0.0393 XXYY= -715.1617 XXZZ= -3117.9605 YYZZ= -3117.6752 XXYZ= -0.0126 YYXZ= 0.0827 ZZXY= -0.0108 N-N= 2.451793170284D+03 E-N=-8.035125185197D+03 KE= 5.398934702248D+02 Exact polarizability: 348.599 0.008 348.733 -0.009 -0.004 563.957 Approx polarizability: 935.760 0.022 936.130 -0.012 -0.0131491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 13:05:32 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=3 IStep= 1. Leave Link 106 at Fri Aug 1 13:05:48 2008, MaxMem= 1009254400 cpu: 17.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744469767 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 13:06:01 2008, MaxMem= 1009254400 cpu: 0.8 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 13:06:24 2008, MaxMem= 1009254400 cpu: 48.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 13:06:37 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 13:06:50 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691803778 DIIS: error= 1.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691803778 IErMin= 1 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808398 Delta-E= -0.000000046203 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808398 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-01 0.943D+00 Coeff: 0.574D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=4.22D-05 DE=-4.62D-08 OVMax= 4.40D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808481 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808481 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-02 0.455D+00 0.553D+00 Coeff: -0.881D-02 0.455D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.13D-05 DE=-8.24D-10 OVMax= 3.65D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691808656 Delta-E= -0.000000001758 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691808656 IErMin= 4 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.91D-06 DE=-1.76D-09 OVMax= 1.34D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691808727 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691808727 IErMin= 5 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.682D-01 0.145D+00 0.193D+00 0.597D+00 Coeff: -0.362D-02 0.682D-01 0.145D+00 0.193D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.80D-06 DE=-7.07D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691808730 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691808730 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03-0.189D-01 0.909D-02 0.449D-01 0.362D+00 0.603D+00 Coeff: -0.282D-03-0.189D-01 0.909D-02 0.449D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-3.46D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691808733 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691808733 IErMin= 7 ErrMin= 4.35D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.253D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff-Com: 0.718D+00 Coeff: 0.668D-03-0.253D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff: 0.718D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.05D-07 DE=-2.14D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691808732 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691808733 IErMin= 8 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 4.95D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.785D-02-0.948D-02-0.785D-02-0.253D-02 0.414D-01 Coeff-Com: 0.303D+00 0.683D+00 Coeff: 0.270D-03-0.785D-02-0.948D-02-0.785D-02-0.253D-02 0.414D-01 Coeff: 0.303D+00 0.683D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=2.21D-07 DE= 1.09D-11 OVMax= 8.37D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.6020D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935440367D+02 PE=-8.035286916825D+03 EE= 3.585472007724D+03 Leave Link 502 at Fri Aug 1 13:09:05 2008, MaxMem= 1009254400 cpu: 482.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207763D-01 Leave Link 801 at Fri Aug 1 13:09:16 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.25D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.41D+01 Max=7.41D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.28D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.37D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.49D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.77D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.96D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.16D+03 Max=6.79D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.07D+05 LinEq1: Iter= 11 NonCon= 21 RMS=9.36D+03 Max=6.94D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.49D+04 Max=1.83D+06 LinEq1: Iter= 13 NonCon= 21 RMS=7.30D+04 Max=5.72D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.82D+05 Max=1.37D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.73D+05 Max=3.91D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.51D+06 Max=9.89D+07 LinEq1: Iter= 17 NonCon= 21 RMS=4.06D+06 Max=3.03D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.43D+06 Max=9.94D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.75D+06 Max=1.05D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.42D+06 Max=2.65D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.47D+06 Max=1.44D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.73D+06 Max=1.68D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.44D+06 Max=3.15D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.14D+06 Max=4.31D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.52D+06 Max=4.31D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.00D+06 Max=1.39D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.97D+05 Max=4.31D+07 LinEq1: Iter= 28 NonCon= 18 RMS=6.67D+05 Max=5.57D+07 LinEq1: Iter= 29 NonCon= 18 RMS=4.67D+05 Max=4.56D+07 LinEq1: Iter= 30 NonCon= 18 RMS=7.29D+05 Max=6.93D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.26D+06 Max=8.60D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.03D+06 Max=9.14D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.97D+05 Max=3.11D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.58D+05 Max=1.83D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.47D+05 Max=1.72D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.01D+05 Max=9.70D+06 LinEq1: Iter= 37 NonCon= 15 RMS=1.93D+05 Max=8.93D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.82D+05 Max=9.37D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.61D+05 Max=5.76D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.10D+05 Max=6.55D+06 LinEq1: Iter= 41 NonCon= 12 RMS=6.86D+04 Max=3.06D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.95D+04 Max=2.80D+06 LinEq1: Iter= 43 NonCon= 11 RMS=4.45D+04 Max=2.41D+06 LinEq1: Iter= 44 NonCon= 9 RMS=3.03D+04 Max=1.24D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.53D+04 Max=1.46D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.52D+04 Max=7.80D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.04D+04 Max=6.00D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.65D+03 Max=1.52D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.48D+03 Max=7.19D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.17D+02 Max=2.99D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.05D+02 Max=3.68D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.94D+02 Max=9.34D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.00D+02 Max=5.39D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.53D+02 Max=4.65D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.68D+01 Max=2.93D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.18D+01 Max=2.31D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.98D+01 Max=9.64D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.28D+01 Max=5.23D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.90D+00 Max=3.17D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.15D+00 Max=1.10D+02 LinEq1: Iter= 61 NonCon= 6 RMS=1.07D+00 Max=4.30D+01 LinEq1: Iter= 62 NonCon= 6 RMS=5.53D-01 Max=5.15D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.04D-01 Max=1.37D+01 LinEq1: Iter= 64 NonCon= 6 RMS=6.17D-02 Max=2.36D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.11D-02 Max=1.11D+00 LinEq1: Iter= 66 NonCon= 6 RMS=5.79D-03 Max=2.32D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.11D-03 Max=7.77D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.23D-04 Max=3.61D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.00D-04 Max=1.85D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.29D-04 Max=4.19D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.00D-05 Max=1.70D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.59D-05 Max=8.01D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.86D-06 Max=3.28D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.96D-06 Max=8.49D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.00D-07 Max=2.44D-05 LinEq1: Iter= 76 NonCon= 3 RMS=1.56D-07 Max=8.42D-06 LinEq1: Iter= 77 NonCon= 3 RMS=5.34D-08 Max=2.02D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.63D-08 Max=1.22D-06 LinEq1: Iter= 79 NonCon= 3 RMS=8.76D-09 Max=3.17D-07 LinEq1: Iter= 80 NonCon= 2 RMS=3.17D-09 Max=1.59D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.63D-09 Max=9.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348567D+03 2 0.757980D-02 0.348726D+03 3 0.923581D-02 -0.439051D-02 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387243D+03 2 0.967056D-02 0.387445D+03 3 0.108333D-01 -0.660327D-02 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414654D+03 2 0.114926D-01 0.414892D+03 3 0.102521D-01 -0.921024D-02 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466951D+03 2 0.163105D-01 0.467279D+03 3 -0.198594D+00 -0.692913D-01 0.228948D+04 Isotropic polarizability for W= 0.088645 1074.57 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737300D+03 2 -0.431384D+00 0.730811D+03 3 -0.567993D+02 -0.285007D+00 -0.196917D+06 Isotropic polarizability for W= 0.123144 -65149.61 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.307092D+03 2 0.574734D+01 0.412066D+03 3 0.476940D+00 0.104201D+00 -0.680000D+03 Isotropic polarizability for W= 0.140195 13.05 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.151767D+05 2 0.164371D+02 0.156256D+05 3 -0.114672D+02 -0.111685D+01 0.424700D+04 Isotropic polarizability for W= 0.154452 11683.10 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348567D+03 0.757980D-02 0.923581D-02 2 0.757980D-02 0.348726D+03-0.439051D-02 3 0.923581D-02-0.439051D-02 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387243D+03 0.967056D-02 0.108333D-01 2 0.967056D-02 0.387445D+03-0.660327D-02 3 0.108333D-01-0.660327D-02 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414654D+03 0.114926D-01 0.102521D-01 2 0.114926D-01 0.414892D+03-0.921024D-02 3 0.102521D-01-0.921024D-02 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466951D+03 0.163105D-01-0.198594D+00 2 0.163105D-01 0.467279D+03-0.692913D-01 3-0.198594D+00-0.692913D-01 0.228948D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737300D+03-0.431384D+00-0.567993D+02 2-0.431384D+00 0.730811D+03-0.285007D+00 3-0.567993D+02-0.285007D+00-0.196917D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.307092D+03 0.574734D+01 0.476940D+00 2 0.574734D+01 0.412066D+03 0.104201D+00 3 0.476940D+00 0.104201D+00-0.680000D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.151767D+05 0.164371D+02-0.114672D+02 2 0.164371D+02 0.156256D+05-0.111685D+01 3-0.114672D+02-0.111685D+01 0.424700D+04 Leave Link 1002 at Fri Aug 1 15:45:07 2008, MaxMem= 1009254400 cpu: 36509.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37252 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36909 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35655 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35084 -0.34780 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32625 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21084 -0.21080 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10358 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11135 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20837 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25175 0.26073 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29279 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55375 0.55375 Alpha virt. eigenvalues -- 0.56140 0.56143 0.57384 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65538 0.65558 0.65640 0.65680 Alpha virt. eigenvalues -- 0.65908 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71190 0.71193 0.73422 0.73430 0.73987 Alpha virt. eigenvalues -- 0.73995 0.78381 0.84196 0.84218 0.87838 Alpha virt. eigenvalues -- 0.87842 0.88940 0.90137 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98950 0.98961 1.02394 Alpha virt. eigenvalues -- 1.02416 1.04488 1.04500 1.08247 1.08579 Alpha virt. eigenvalues -- 1.08602 1.10342 1.10403 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56045 1.56133 1.67336 1.80953 Alpha virt. eigenvalues -- 1.81037 2.80513 2.80644 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913183 -0.005372 -0.003158 -0.003126 -0.003252 0.080684 2 Ag -0.005372 18.912617 0.080591 0.080617 0.080784 -0.003221 3 Ag -0.003158 0.080591 18.607669 0.011256 0.048168 0.011477 4 Ag -0.003126 0.080617 0.011256 18.607892 0.048159 0.064388 5 Ag -0.003252 0.080784 0.048168 0.048159 18.608596 0.064877 6 Ag 0.080684 -0.003221 0.011477 0.064388 0.064877 18.608321 7 Ag 0.080586 -0.003228 0.064471 0.011462 0.064862 0.047971 8 Ag 0.080588 -0.003240 0.064512 0.011468 0.011514 0.011522 9 Ag 0.080667 -0.003213 0.011471 0.064347 0.011533 0.048145 10 Ag -0.003250 0.080795 0.048140 0.048180 0.011630 0.011540 7 8 9 10 1 Ag 0.080586 0.080588 0.080667 -0.003250 2 Ag -0.003228 -0.003240 -0.003213 0.080795 3 Ag 0.064471 0.064512 0.011471 0.048140 4 Ag 0.011462 0.011468 0.064347 0.048180 5 Ag 0.064862 0.011514 0.011533 0.011630 6 Ag 0.047971 0.011522 0.048145 0.011540 7 Ag 18.608157 0.048190 0.011483 0.011510 8 Ag 0.048190 18.608261 0.047976 0.064903 9 Ag 0.011483 0.047976 18.608238 0.064836 10 Ag 0.011510 0.064903 0.064836 18.608580 Mulliken atomic charges: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055403 4 Ag 0.055358 5 Ag 0.053129 6 Ag 0.054296 7 Ag 0.054536 8 Ag 0.054306 9 Ag 0.054516 10 Ag 0.053135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055403 4 Ag 0.055358 5 Ag 0.053129 6 Ag 0.054296 7 Ag 0.054536 8 Ag 0.054306 9 Ag 0.054516 10 Ag 0.053135 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.6140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6585 YY= -194.6228 ZZ= -206.1208 XY= 0.0016 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8089 YY= 3.8446 ZZ= -7.6534 XY= 0.0016 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0473 YYY= -0.0152 ZZZ= -1991.3188 XYY= 0.0109 XXY= -0.0055 XXZ= -626.8872 XZZ= 0.0167 YZZ= -0.0052 YYZ= -626.7313 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5577 YYYY= -2146.3017 ZZZZ=-17541.1727 XXXY= -0.0497 XXXZ= 0.0437 YYYX= -0.0500 YYYZ= -0.0340 ZZZX= -0.0109 ZZZY= -0.0393 XXYY= -715.1566 XXZZ= -3117.6779 YYZZ= -3117.2770 XXYZ= -0.0126 YYXZ= -0.0053 ZZXY= -0.0108 N-N= 2.451874446977D+03 E-N=-8.035286920139D+03 KE= 5.398935440367D+02 Exact polarizability: 348.567 0.008 348.726 0.009 -0.004 563.924 Approx polarizability: 935.639 0.022 936.171 0.028 -0.0131491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 15:45:25 2008, MaxMem= 1009254400 cpu: 10.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=3 IStep= 2. Leave Link 106 at Fri Aug 1 15:45:39 2008, MaxMem= 1009254400 cpu: 10.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338000350 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 15:45:51 2008, MaxMem= 1009254400 cpu: 0.9 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 15:46:13 2008, MaxMem= 1009254400 cpu: 46.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 15:46:27 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 15:46:43 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813854 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813854 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.43D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817746 Delta-E= -0.000000038916 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817746 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-01 0.961D+00 Coeff: 0.388D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=3.29D-05 DE=-3.89D-08 OVMax= 3.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817779 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817779 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.458D+00 0.553D+00 Coeff: -0.107D-01 0.458D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.66D-06 DE=-3.32D-10 OVMax= 3.36D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817883 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817883 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=3.92D-06 DE=-1.03D-09 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817955 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817955 IErMin= 5 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.426D-01 0.114D+00 0.134D+00 0.712D+00 Coeff: -0.288D-02 0.426D-01 0.114D+00 0.134D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.24D-07 DE=-7.20D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817955 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691817955 IErMin= 6 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 6.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.148D-01 0.659D-02 0.378D-01 0.327D+00 0.644D+00 Coeff: -0.107D-03-0.148D-01 0.659D-02 0.378D-01 0.327D+00 0.644D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.69D-07 DE=-9.09D-13 OVMax= 9.09D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817954 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691817955 IErMin= 7 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.964D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.964D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=7.49D-08 DE= 3.18D-12 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4624D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070921D+02 PE=-8.035206035841D+03 EE= 3.585431810534D+03 Leave Link 502 at Fri Aug 1 15:48:50 2008, MaxMem= 1009254400 cpu: 451.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205329D-01 Leave Link 801 at Fri Aug 1 15:49:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.25D+02 Max=1.32D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.48D+02 Max=6.96D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.45D+03 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+03 Max=2.16D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D+03 Max=1.53D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.60D+03 Max=7.32D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D+03 Max=3.04D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.03D+04 Max=8.10D+05 LinEq1: Iter= 12 NonCon= 21 RMS=4.12D+04 Max=3.64D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.07D+05 Max=8.35D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.50D+07 LinEq1: Iter= 15 NonCon= 21 RMS=4.59D+05 Max=3.00D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.14D+06 Max=1.07D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.60D+06 Max=3.15D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.40D+06 Max=9.44D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.88D+06 Max=1.44D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.94D+06 Max=3.16D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.58D+06 Max=1.19D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.31D+06 Max=2.48D+08 LinEq1: Iter= 23 NonCon= 19 RMS=4.67D+06 Max=4.59D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.14D+06 Max=3.70D+08 LinEq1: Iter= 25 NonCon= 18 RMS=2.13D+06 Max=1.20D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.55D+06 Max=2.00D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.88D+05 Max=5.90D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.32D+06 Max=1.05D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.79D+06 Max=1.14D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.59D+06 Max=8.68D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.86D+06 Max=1.21D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.08D+06 Max=7.61D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.23D+05 Max=4.25D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.90D+05 Max=2.87D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.26D+05 Max=1.72D+07 LinEq1: Iter= 36 NonCon= 17 RMS=2.87D+05 Max=1.50D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.53D+05 Max=1.11D+07 LinEq1: Iter= 38 NonCon= 16 RMS=2.42D+05 Max=1.23D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.91D+05 Max=7.57D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.91D+05 Max=1.14D+07 LinEq1: Iter= 41 NonCon= 12 RMS=1.19D+05 Max=6.64D+06 LinEq1: Iter= 42 NonCon= 12 RMS=7.07D+04 Max=4.37D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.12D+04 Max=1.55D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.63D+04 Max=1.11D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.40D+04 Max=1.40D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.92D+04 Max=8.94D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.30D+04 Max=5.43D+05 LinEq1: Iter= 48 NonCon= 9 RMS=8.05D+03 Max=1.65D+05 LinEq1: Iter= 49 NonCon= 9 RMS=5.23D+03 Max=1.78D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.52D+03 Max=5.02D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.34D+02 Max=2.24D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.00D+02 Max=1.73D+04 LinEq1: Iter= 53 NonCon= 9 RMS=1.85D+02 Max=9.87D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.81D+02 Max=7.12D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.53D+01 Max=2.67D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.75D+01 Max=1.53D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.19D+01 Max=5.47D+02 LinEq1: Iter= 58 NonCon= 9 RMS=4.36D+00 Max=2.24D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.66D+00 Max=1.24D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.02D+00 Max=3.74D+01 LinEq1: Iter= 61 NonCon= 6 RMS=4.70D-01 Max=1.42D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.16D-01 Max=1.12D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.59D-01 Max=5.18D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.70D-02 Max=1.90D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.98D-02 Max=8.85D-01 LinEq1: Iter= 66 NonCon= 6 RMS=7.02D-03 Max=4.27D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.32D-03 Max=1.50D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.85D-04 Max=3.89D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.38D-04 Max=1.20D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.45D-04 Max=5.16D-03 LinEq1: Iter= 71 NonCon= 5 RMS=6.15D-05 Max=3.59D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.14D-05 Max=1.10D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.96D-06 Max=2.88D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.22D-06 Max=8.76D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.46D-07 Max=4.04D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.87D-07 Max=1.39D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.43D-07 Max=6.35D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.53D-08 Max=2.00D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.67D-08 Max=6.67D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.14D-09 Max=3.34D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.06D-09 Max=1.34D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.69D-10 Max=2.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.273733D-02 0.348729D+03 3 0.149351D-02 -0.438977D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.452052D-02 0.387450D+03 3 0.144299D-02 -0.660608D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.607849D-02 0.414898D+03 3 -0.131844D-03 -0.921161D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.932035D-02 0.467292D+03 3 -0.198887D+00 -0.696768D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738556D+03 2 0.103857D+01 0.730950D+03 3 -0.402828D+02 -0.133734D+01 -0.190999D+06 Isotropic polarizability for W= 0.123144 -63176.55 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305070D+03 2 0.486142D+00 0.411119D+03 3 0.225401D+00 0.107167D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 12.00 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152695D+05 2 0.213048D+02 0.156266D+05 3 -0.177457D+02 -0.109866D+01 0.416018D+04 Isotropic polarizability for W= 0.154452 11685.43 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.273733D-02 0.149351D-02 2 0.273733D-02 0.348729D+03-0.438977D-02 3 0.149351D-02-0.438977D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.452052D-02 0.144299D-02 2 0.452052D-02 0.387450D+03-0.660608D-02 3 0.144299D-02-0.660608D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.607849D-02-0.131844D-03 2 0.607849D-02 0.414898D+03-0.921161D-02 3-0.131844D-03-0.921161D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.932035D-02-0.198887D+00 2 0.932035D-02 0.467292D+03-0.696768D-01 3-0.198887D+00-0.696768D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738556D+03 0.103857D+01-0.402828D+02 2 0.103857D+01 0.730950D+03-0.133734D+01 3-0.402828D+02-0.133734D+01-0.190999D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305070D+03 0.486142D+00 0.225401D+00 2 0.486142D+00 0.411119D+03 0.107167D+00 3 0.225401D+00 0.107167D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152695D+05 0.213048D+02-0.177457D+02 2 0.213048D+02 0.156266D+05-0.109866D+01 3-0.177457D+02-0.109866D+01 0.416018D+04 Leave Link 1002 at Fri Aug 1 18:26:06 2008, MaxMem= 1009254400 cpu: 36869.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20836 0.20838 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25176 0.26072 0.26077 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59445 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10365 1.10412 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80929 Alpha virt. eigenvalues -- 1.81012 2.80496 2.80629 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003159 -0.003139 -0.003245 0.080613 2 Ag -0.005373 18.912649 0.080619 0.080617 0.080736 -0.003258 3 Ag -0.003159 0.080619 18.607781 0.011271 0.048071 0.011482 4 Ag -0.003139 0.080617 0.011271 18.607683 0.048227 0.064555 5 Ag -0.003245 0.080736 0.048071 0.048227 18.608570 0.064974 6 Ag 0.080613 -0.003258 0.011482 0.064555 0.064974 18.608226 7 Ag 0.080629 -0.003179 0.064442 0.011433 0.064814 0.047955 8 Ag 0.080623 -0.003229 0.064530 0.011451 0.011520 0.011512 9 Ag 0.080603 -0.003212 0.011463 0.064466 0.011500 0.048177 10 Ag -0.003242 0.080747 0.048158 0.048134 0.011630 0.011516 7 8 9 10 1 Ag 0.080629 0.080623 0.080603 -0.003242 2 Ag -0.003179 -0.003229 -0.003212 0.080747 3 Ag 0.064442 0.064530 0.011463 0.048158 4 Ag 0.011433 0.011451 0.064466 0.048134 5 Ag 0.064814 0.011520 0.011500 0.011630 6 Ag 0.047955 0.011512 0.048177 0.011516 7 Ag 18.608179 0.048176 0.011495 0.011507 8 Ag 0.048176 18.608281 0.047960 0.064913 9 Ag 0.011495 0.047960 18.608145 0.064875 10 Ag 0.011507 0.064913 0.064875 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055340 4 Ag 0.055302 5 Ag 0.053202 6 Ag 0.054249 7 Ag 0.054550 8 Ag 0.054262 9 Ag 0.054526 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055340 4 Ag 0.055302 5 Ag 0.053202 6 Ag 0.054249 7 Ag 0.054550 8 Ag 0.054262 9 Ag 0.054526 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0012 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8090 YY= 3.8401 ZZ= -7.6492 XY= 0.0012 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0173 YYY= -0.0152 ZZZ= -1991.3288 XYY= -0.0120 XXY= -0.0055 XXZ= -626.9003 XZZ= -0.0012 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5345 YYYY= -2146.3423 ZZZZ=-17541.8588 XXXY= 0.0735 XXXZ= -0.1291 YYYX= 0.0620 YYYZ= -0.0340 ZZZX= -0.1246 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4760 XXYZ= -0.0126 YYXZ= -0.0542 ZZXY= 0.0287 N-N= 2.451833800035D+03 E-N=-8.035206035756D+03 KE= 5.398935070921D+02 Exact polarizability: 348.583 0.003 348.729 0.001 -0.004 563.940 Approx polarizability: 935.699 -0.005 936.150 0.019 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 18:26:28 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 1. Leave Link 106 at Fri Aug 1 18:26:41 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338012697 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 18:26:55 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 18:27:19 2008, MaxMem= 1009254400 cpu: 48.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 18:27:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 18:27:45 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813823 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813823 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.43D-04 OVMax= 1.03D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817715 Delta-E= -0.000000038925 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817715 IErMin= 2 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-01 0.961D+00 Coeff: 0.388D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=3.30D-05 DE=-3.89D-08 OVMax= 3.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817752 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817752 IErMin= 2 ErrMin= 1.52D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.459D+00 0.552D+00 Coeff: -0.107D-01 0.459D+00 0.552D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=8.70D-06 DE=-3.71D-10 OVMax= 3.36D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817859 Delta-E= -0.000000001065 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817859 IErMin= 2 ErrMin= 1.52D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.405D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.405D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.93D-06 DE=-1.07D-09 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817929 Delta-E= -0.000000000701 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817929 IErMin= 5 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.425D-01 0.114D+00 0.134D+00 0.712D+00 Coeff: -0.287D-02 0.425D-01 0.114D+00 0.134D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.23D-07 DE=-7.01D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817929 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691817929 IErMin= 6 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 6.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.148D-01 0.658D-02 0.374D-01 0.327D+00 0.644D+00 Coeff: -0.107D-03-0.148D-01 0.658D-02 0.374D-01 0.327D+00 0.644D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.69D-07 DE=-9.09D-13 OVMax= 9.09D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817933 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691817933 IErMin= 7 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.795D-02 0.950D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.795D-02 0.950D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=7.49D-08 DE=-4.14D-11 OVMax= 4.43D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4622D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070984D+02 PE=-8.035206038269D+03 EE= 3.585431811722D+03 Leave Link 502 at Fri Aug 1 18:29:56 2008, MaxMem= 1009254400 cpu: 439.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204211D-01 Leave Link 801 at Fri Aug 1 18:30:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.01D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.75D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.21D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.03D+02 Max=1.06D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.27D+02 Max=5.05D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.02D+03 Max=1.09D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.66D+03 Max=1.91D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.93D+03 Max=1.23D+05 LinEq1: Iter= 9 NonCon= 21 RMS=3.36D+03 Max=3.89D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.03D+03 Max=3.90D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.84D+04 Max=1.61D+06 LinEq1: Iter= 12 NonCon= 21 RMS=6.35D+04 Max=6.09D+06 LinEq1: Iter= 13 NonCon= 21 RMS=2.02D+05 Max=1.60D+07 LinEq1: Iter= 14 NonCon= 21 RMS=4.13D+05 Max=2.86D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.42D+05 Max=7.04D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.32D+06 Max=1.28D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.40D+06 Max=3.79D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.48D+06 Max=9.54D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.41D+06 Max=2.56D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.87D+06 Max=3.43D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.65D+06 Max=1.17D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.19D+06 Max=2.61D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.98D+06 Max=2.14D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.43D+06 Max=2.47D+08 LinEq1: Iter= 25 NonCon= 18 RMS=4.18D+06 Max=5.04D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.01D+06 Max=1.10D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.27D+05 Max=6.83D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.29D+06 Max=1.29D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.78D+06 Max=1.23D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.56D+06 Max=8.61D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.74D+06 Max=1.10D+08 LinEq1: Iter= 32 NonCon= 18 RMS=9.51D+05 Max=6.78D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.75D+05 Max=3.52D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.87D+05 Max=2.31D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.21D+05 Max=1.53D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.61D+05 Max=2.47D+07 LinEq1: Iter= 37 NonCon= 17 RMS=1.89D+05 Max=7.64D+06 LinEq1: Iter= 38 NonCon= 16 RMS=1.99D+05 Max=1.14D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.32D+05 Max=5.45D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.05D+05 Max=4.73D+06 LinEq1: Iter= 41 NonCon= 13 RMS=8.97D+04 Max=3.03D+06 LinEq1: Iter= 42 NonCon= 12 RMS=7.81D+04 Max=3.57D+06 LinEq1: Iter= 43 NonCon= 11 RMS=4.81D+04 Max=1.93D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.72D+04 Max=1.55D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.09D+04 Max=1.18D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.87D+04 Max=9.06D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.02D+04 Max=4.32D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.53D+03 Max=1.37D+05 LinEq1: Iter= 49 NonCon= 9 RMS=2.35D+03 Max=1.42D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.32D+03 Max=4.24D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.95D+02 Max=2.18D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.83D+02 Max=1.57D+04 LinEq1: Iter= 53 NonCon= 9 RMS=1.68D+02 Max=7.32D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.38D+02 Max=6.39D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.41D+01 Max=4.09D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.56D+01 Max=1.15D+03 LinEq1: Iter= 57 NonCon= 9 RMS=8.06D+00 Max=3.71D+02 LinEq1: Iter= 58 NonCon= 9 RMS=3.72D+00 Max=2.23D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.47D+00 Max=9.93D+01 LinEq1: Iter= 60 NonCon= 9 RMS=6.88D-01 Max=2.16D+01 LinEq1: Iter= 61 NonCon= 6 RMS=3.32D-01 Max=1.36D+01 LinEq1: Iter= 62 NonCon= 6 RMS=2.33D-01 Max=1.14D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.39D-01 Max=4.80D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.66D-02 Max=2.03D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.08D-02 Max=1.02D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.21D-03 Max=4.82D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.39D-03 Max=1.60D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.01D-03 Max=4.31D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.32D-04 Max=1.33D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.53D-04 Max=8.11D-03 LinEq1: Iter= 71 NonCon= 5 RMS=5.34D-05 Max=3.32D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.61D-05 Max=8.94D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.82D-06 Max=2.91D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.02D-06 Max=7.85D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.67D-07 Max=2.65D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.09D-07 Max=8.43D-06 LinEq1: Iter= 77 NonCon= 3 RMS=1.02D-07 Max=4.52D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.10D-08 Max=1.84D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.55D-08 Max=5.92D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.22D-09 Max=3.04D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.98D-09 Max=1.44D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.39D-10 Max=2.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.124229D-01 0.348729D+03 3 -0.141622D-02 -0.439036D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.148227D-01 0.387450D+03 3 -0.272612D-02 -0.660695D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.169090D-01 0.414898D+03 3 -0.427507D-02 -0.921274D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.232948D-01 0.467292D+03 3 0.842617D-02 -0.695816D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738606D+03 2 -0.192048D+01 0.730988D+03 3 0.106222D+02 -0.112493D+01 -0.191039D+06 Isotropic polarizability for W= 0.123144 -63189.94 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304893D+03 2 0.110505D+02 0.411022D+03 3 -0.189538D+00 0.111608D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152695D+05 2 0.117620D+02 0.156266D+05 3 0.247340D+02 -0.105313D+01 0.416018D+04 Isotropic polarizability for W= 0.154452 11685.43 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.124229D-01-0.141622D-02 2 0.124229D-01 0.348729D+03-0.439036D-02 3-0.141622D-02-0.439036D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.148227D-01-0.272612D-02 2 0.148227D-01 0.387450D+03-0.660695D-02 3-0.272612D-02-0.660695D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.169090D-01-0.427507D-02 2 0.169090D-01 0.414898D+03-0.921274D-02 3-0.427507D-02-0.921274D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.232948D-01 0.842617D-02 2 0.232948D-01 0.467292D+03-0.695816D-01 3 0.842617D-02-0.695816D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738606D+03-0.192048D+01 0.106222D+02 2-0.192048D+01 0.730988D+03-0.112493D+01 3 0.106222D+02-0.112493D+01-0.191039D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304893D+03 0.110505D+02-0.189538D+00 2 0.110505D+02 0.411022D+03 0.111608D+00 3-0.189538D+00 0.111608D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152695D+05 0.117620D+02 0.247340D+02 2 0.117620D+02 0.156266D+05-0.105313D+01 3 0.247340D+02-0.105313D+01 0.416018D+04 Leave Link 1002 at Fri Aug 1 21:07:49 2008, MaxMem= 1009254400 cpu: 36975.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26071 0.26078 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65559 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98958 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10366 1.10411 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80931 Alpha virt. eigenvalues -- 1.81010 2.80501 2.80624 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003145 -0.003153 -0.003245 0.080648 2 Ag -0.005373 18.912649 0.080630 0.080606 0.080736 -0.003193 3 Ag -0.003145 0.080630 18.607682 0.011271 0.048261 0.011441 4 Ag -0.003153 0.080606 0.011271 18.607782 0.048038 0.064479 5 Ag -0.003245 0.080736 0.048261 0.048038 18.608570 0.064864 6 Ag 0.080648 -0.003193 0.011441 0.064479 0.064864 18.608272 7 Ag 0.080593 -0.003244 0.064517 0.011474 0.064925 0.047955 8 Ag 0.080604 -0.003218 0.064510 0.011467 0.011505 0.011534 9 Ag 0.080623 -0.003223 0.011448 0.064486 0.011515 0.048188 10 Ag -0.003242 0.080747 0.048118 0.048174 0.011630 0.011514 7 8 9 10 1 Ag 0.080593 0.080604 0.080623 -0.003242 2 Ag -0.003244 -0.003218 -0.003223 0.080747 3 Ag 0.064517 0.064510 0.011448 0.048118 4 Ag 0.011474 0.011467 0.064486 0.048174 5 Ag 0.064925 0.011505 0.011515 0.011630 6 Ag 0.047955 0.011534 0.048188 0.011514 7 Ag 18.608133 0.048165 0.011474 0.011509 8 Ag 0.048165 18.608239 0.047960 0.064908 9 Ag 0.011474 0.047960 18.608187 0.064880 10 Ag 0.011509 0.064908 0.064880 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055267 4 Ag 0.055376 5 Ag 0.053202 6 Ag 0.054299 7 Ag 0.054499 8 Ag 0.054326 9 Ag 0.054462 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055267 4 Ag 0.055376 5 Ag 0.053202 6 Ag 0.054299 7 Ag 0.054499 8 Ag 0.054326 9 Ag 0.054462 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0019 XZ= 0.0012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8090 YY= 3.8401 ZZ= -7.6492 XY= 0.0019 XZ= 0.0012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0979 YYY= -0.0152 ZZZ= -1991.3288 XYY= 0.0366 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.0430 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5346 YYYY= -2146.3423 ZZZZ=-17541.8586 XXXY= -0.1728 XXXZ= 0.3829 YYYX= -0.1620 YYYZ= -0.0340 ZZZX= 0.4508 ZZZY= -0.0393 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4760 XXYZ= -0.0126 YYXZ= 0.1316 ZZXY= -0.0503 N-N= 2.451833801270D+03 E-N=-8.035206038178D+03 KE= 5.398935070984D+02 Exact polarizability: 348.583 0.012 348.729 -0.001 -0.004 563.940 Approx polarizability: 935.699 0.049 936.150 -0.003 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 21:08:05 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 2. Leave Link 106 at Fri Aug 1 21:08:34 2008, MaxMem= 1009254400 cpu: 45.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9213920523 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 21:08:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 21:09:21 2008, MaxMem= 1009254400 cpu: 47.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 21:09:36 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 21:09:52 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691820656 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691820656 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.05D-04 OVMax= 9.41D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691824270 Delta-E= -0.000000036142 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691824270 IErMin= 2 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.33D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.61D-08 OVMax= 2.97D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691824429 Delta-E= -0.000000001593 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691824429 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.442D+00 0.568D+00 Coeff: -0.105D-01 0.442D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.29D-05 DE=-1.59D-09 OVMax= 2.42D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691824674 Delta-E= -0.000000002451 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691824674 IErMin= 4 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-02 0.253D+00 0.353D+00 0.403D+00 Coeff: -0.926D-02 0.253D+00 0.353D+00 0.403D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=6.13D-06 DE=-2.45D-09 OVMax= 1.10D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691824694 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691824694 IErMin= 5 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.927D-01 0.148D+00 0.248D+00 0.516D+00 Coeff: -0.473D-02 0.927D-01 0.148D+00 0.248D+00 0.516D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=2.63D-06 DE=-2.03D-10 OVMax= 5.16D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691824700 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691824700 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03-0.995D-02 0.347D-03 0.594D-01 0.387D+00 0.563D+00 Coeff: -0.362D-03-0.995D-02 0.347D-03 0.594D-01 0.387D+00 0.563D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.19D-06 DE=-5.37D-11 OVMax= 3.08D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691824703 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691824703 IErMin= 7 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.174D-01-0.190D-01 0.260D-02 0.118D+00 0.280D+00 Coeff-Com: 0.635D+00 Coeff: 0.421D-03-0.174D-01-0.190D-01 0.260D-02 0.118D+00 0.280D+00 Coeff: 0.635D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.38D-07 DE=-3.41D-11 OVMax= 1.27D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691824703 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691824703 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.797D-02-0.964D-02-0.536D-02 0.138D-01 0.708D-01 Coeff-Com: 0.331D+00 0.607D+00 Coeff: 0.252D-03-0.797D-02-0.964D-02-0.536D-02 0.138D-01 0.708D-01 Coeff: 0.331D+00 0.607D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.42D-07 DE= 0.00D+00 OVMax= 6.00D-07 SCF Done: E(RB+HF-LYP) = -1458.04691825 A.U. after 8 cycles Convg = 0.4389D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935581004D+02 PE=-8.035380288967D+03 EE= 3.585518420567D+03 Leave Link 502 at Fri Aug 1 21:12:13 2008, MaxMem= 1009254400 cpu: 490.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54215773D-01 Leave Link 801 at Fri Aug 1 21:12:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.25D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.28D+01 Max=5.33D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.35D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.57D+02 Max=2.51D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.28D+02 Max=5.75D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.44D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.21D+03 Max=6.85D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.39D+03 Max=3.10D+05 LinEq1: Iter= 11 NonCon= 21 RMS=6.01D+03 Max=6.46D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.20D+04 Max=1.86D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.77D+04 Max=3.22D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.43D+05 Max=9.79D+06 LinEq1: Iter= 15 NonCon= 21 RMS=4.43D+05 Max=2.87D+07 LinEq1: Iter= 16 NonCon= 21 RMS=8.20D+05 Max=7.11D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.96D+06 Max=2.49D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.80D+06 Max=2.04D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.92D+06 Max=4.29D+08 LinEq1: Iter= 20 NonCon= 20 RMS=4.63D+06 Max=2.36D+08 LinEq1: Iter= 21 NonCon= 20 RMS=3.02D+06 Max=2.15D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.68D+06 Max=4.34D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.89D+06 Max=3.16D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.48D+06 Max=4.13D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.39D+06 Max=4.31D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.97D+06 Max=9.87D+07 LinEq1: Iter= 27 NonCon= 18 RMS=1.33D+06 Max=1.07D+08 LinEq1: Iter= 28 NonCon= 18 RMS=8.98D+05 Max=8.51D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.23D+06 Max=9.59D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.27D+06 Max=6.76D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.04D+06 Max=1.39D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.20D+06 Max=7.25D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.81D+05 Max=5.31D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.93D+05 Max=2.45D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.40D+05 Max=1.42D+07 LinEq1: Iter= 36 NonCon= 17 RMS=2.99D+05 Max=2.07D+07 LinEq1: Iter= 37 NonCon= 15 RMS=2.02D+05 Max=1.07D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.46D+05 Max=9.82D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.30D+05 Max=6.24D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.06D+05 Max=5.47D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.65D+04 Max=4.37D+06 LinEq1: Iter= 42 NonCon= 11 RMS=4.60D+04 Max=2.50D+06 LinEq1: Iter= 43 NonCon= 9 RMS=2.91D+04 Max=1.40D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.90D+04 Max=9.76D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.93D+04 Max=9.35D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.36D+04 Max=6.52D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.03D+04 Max=5.53D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.39D+03 Max=1.26D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.31D+03 Max=4.77D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.05D+02 Max=2.89D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.64D+02 Max=2.03D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.46D+02 Max=7.13D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.95D+02 Max=5.60D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.24D+02 Max=5.09D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.64D+01 Max=3.56D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.62D+01 Max=2.65D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.79D+01 Max=8.59D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.08D+01 Max=4.34D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.82D+00 Max=2.18D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.12D+00 Max=7.69D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.10D+00 Max=4.37D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.29D-01 Max=1.67D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.53D-01 Max=9.28D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.27D-02 Max=2.31D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.25D-02 Max=9.61D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.13D-03 Max=3.84D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.29D-03 Max=1.42D-01 LinEq1: Iter= 68 NonCon= 6 RMS=8.68D-04 Max=3.82D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.40D-04 Max=2.35D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.31D-04 Max=4.91D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.14D-05 Max=2.12D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.18D-05 Max=1.21D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.82D-06 Max=2.60D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.27D-06 Max=8.02D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.82D-07 Max=3.21D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.15D-07 Max=1.14D-05 LinEq1: Iter= 77 NonCon= 3 RMS=9.09D-08 Max=4.58D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.59D-08 Max=1.04D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.10D-08 Max=5.28D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.57D-09 Max=2.37D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.64D-09 Max=4.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348577D+03 2 0.757997D-02 0.348691D+03 3 0.387102D-04 0.105547D-01 0.563927D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387257D+03 2 0.967129D-02 0.387402D+03 3 -0.641113D-03 0.122641D-01 0.692907D+03 Isotropic polarizability for W= 0.058042 489.19 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414671D+03 2 0.114929D-01 0.414843D+03 3 -0.220239D-02 0.106409D-01 0.815043D+03 Isotropic polarizability for W= 0.072323 548.19 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466976D+03 2 0.163235D-01 0.467218D+03 3 -0.950653D-01 -0.270901D+00 0.229451D+04 Isotropic polarizability for W= 0.088645 1076.23 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737948D+03 2 -0.446293D+00 0.731828D+03 3 -0.144212D+02 -0.540073D+02 -0.192524D+06 Isotropic polarizability for W= 0.123144 -63684.66 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.300975D+03 2 0.597287D+01 0.387271D+03 3 0.207199D-01 -0.317642D+00 -0.680407D+03 Isotropic polarizability for W= 0.140195 2.61 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152482D+05 2 0.164288D+02 0.155174D+05 3 0.348853D+01 0.342871D+02 0.410758D+04 Isotropic polarizability for W= 0.154452 11624.40 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348577D+03 0.757997D-02 0.387102D-04 2 0.757997D-02 0.348691D+03 0.105547D-01 3 0.387102D-04 0.105547D-01 0.563927D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387257D+03 0.967129D-02-0.641113D-03 2 0.967129D-02 0.387402D+03 0.122641D-01 3-0.641113D-03 0.122641D-01 0.692907D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414671D+03 0.114929D-01-0.220239D-02 2 0.114929D-01 0.414843D+03 0.106409D-01 3-0.220239D-02 0.106409D-01 0.815043D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466976D+03 0.163235D-01-0.950653D-01 2 0.163235D-01 0.467218D+03-0.270901D+00 3-0.950653D-01-0.270901D+00 0.229451D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737948D+03-0.446293D+00-0.144212D+02 2-0.446293D+00 0.731828D+03-0.540073D+02 3-0.144212D+02-0.540073D+02-0.192524D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.300975D+03 0.597287D+01 0.207199D-01 2 0.597287D+01 0.387271D+03-0.317642D+00 3 0.207199D-01-0.317642D+00-0.680407D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152482D+05 0.164288D+02 0.348853D+01 2 0.164288D+02 0.155174D+05 0.342871D+02 3 0.348853D+01 0.342871D+02 0.410758D+04 Leave Link 1002 at Fri Aug 1 23:53:33 2008, MaxMem= 1009254400 cpu: 37530.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61905 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25697 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23567 Alpha occ. eigenvalues -- -0.38413 -0.38249 -0.38206 -0.38205 -0.37907 Alpha occ. eigenvalues -- -0.37756 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37250 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33610 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09103 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05938 -0.01927 -0.01927 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00381 0.00386 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09889 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11134 0.11157 0.11610 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19686 0.19892 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24059 Alpha virt. eigenvalues -- 0.24064 0.25177 0.26076 0.26078 0.27239 Alpha virt. eigenvalues -- 0.29013 0.29263 0.29274 0.33301 0.33301 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55374 0.55375 Alpha virt. eigenvalues -- 0.56139 0.56147 0.57389 0.57409 0.59449 Alpha virt. eigenvalues -- 0.59454 0.65542 0.65559 0.65645 0.65677 Alpha virt. eigenvalues -- 0.65906 0.65908 0.69429 0.70577 0.70811 Alpha virt. eigenvalues -- 0.71191 0.71193 0.73425 0.73430 0.73995 Alpha virt. eigenvalues -- 0.73996 0.78381 0.84201 0.84216 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88942 0.90140 0.90154 0.93190 Alpha virt. eigenvalues -- 0.93195 0.93205 0.98952 0.98958 1.02397 Alpha virt. eigenvalues -- 1.02420 1.04491 1.04501 1.08239 1.08573 Alpha virt. eigenvalues -- 1.08580 1.10376 1.10405 1.11723 1.19873 Alpha virt. eigenvalues -- 1.38642 1.56120 1.56133 1.67321 1.80947 Alpha virt. eigenvalues -- 1.80979 2.80521 2.80580 3.12538 3.73799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913186 -0.005376 -0.003162 -0.003157 -0.003212 0.080646 2 Ag -0.005376 18.912625 0.080632 0.080619 0.080678 -0.003218 3 Ag -0.003162 0.080632 18.607874 0.011306 0.048084 0.011481 4 Ag -0.003157 0.080619 0.011306 18.607875 0.048050 0.064548 5 Ag -0.003212 0.080678 0.048084 0.048050 18.608578 0.064834 6 Ag 0.080646 -0.003218 0.011481 0.064548 0.064834 18.608304 7 Ag 0.080627 -0.003204 0.064511 0.011472 0.064784 0.048015 8 Ag 0.080613 -0.003213 0.064545 0.011469 0.011520 0.011519 9 Ag 0.080613 -0.003207 0.011466 0.064501 0.011515 0.048167 10 Ag -0.003255 0.080753 0.048179 0.048196 0.011587 0.011514 7 8 9 10 1 Ag 0.080627 0.080613 0.080613 -0.003255 2 Ag -0.003204 -0.003213 -0.003207 0.080753 3 Ag 0.064511 0.064545 0.011466 0.048179 4 Ag 0.011472 0.011469 0.064501 0.048196 5 Ag 0.064784 0.011520 0.011515 0.011587 6 Ag 0.048015 0.011519 0.048167 0.011514 7 Ag 18.608211 0.048154 0.011481 0.011507 8 Ag 0.048154 18.608207 0.047959 0.064878 9 Ag 0.011481 0.047959 18.608112 0.064845 10 Ag 0.011507 0.064878 0.064845 18.608490 Mulliken atomic charges: 1 1 Ag -0.217524 2 Ag -0.217090 3 Ag 0.055085 4 Ag 0.055120 5 Ag 0.053580 6 Ag 0.054189 7 Ag 0.054440 8 Ag 0.054348 9 Ag 0.054548 10 Ag 0.053303 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217524 2 Ag -0.217090 3 Ag 0.055085 4 Ag 0.055120 5 Ag 0.053580 6 Ag 0.054189 7 Ag 0.054440 8 Ag 0.054348 9 Ag 0.054548 10 Ag 0.053303 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6549 YY= -194.6309 ZZ= -206.1104 XY= 0.0016 XZ= 0.0011 YZ= 0.0080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8105 YY= 3.8345 ZZ= -7.6450 XY= 0.0016 XZ= 0.0011 YZ= 0.0080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0653 ZZZ= -1991.2786 XYY= 0.0123 XXY= -0.0238 XXZ= -626.8948 XZZ= 0.0209 YZZ= 0.0241 YYZ= -626.7859 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5126 YYYY= -2145.9397 ZZZZ=-17541.3757 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.2176 ZZZX= 0.1631 ZZZY= -0.0050 XXYY= -715.0784 XXZZ= -3117.7932 YYZZ= -3117.5284 XXYZ= -0.0890 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451921392052D+03 E-N=-8.035380293677D+03 KE= 5.398935581004D+02 Exact polarizability: 348.577 0.008 348.691 0.000 0.011 563.927 Approx polarizability: 935.685 0.022 936.031 0.008 0.0691491.801 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 1 23:53:56 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 1. Leave Link 106 at Fri Aug 1 23:54:09 2008, MaxMem= 1009254400 cpu: 7.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7462257297 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Aug 1 23:54:20 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Fri Aug 1 23:54:43 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 1 23:54:56 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Aug 1 23:55:08 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691806968 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691806968 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.05D-04 OVMax= 9.41D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691810583 Delta-E= -0.000000036149 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691810583 IErMin= 2 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.32D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.61D-08 OVMax= 2.99D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691810745 Delta-E= -0.000000001616 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691810745 IErMin= 3 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.442D+00 0.568D+00 Coeff: -0.106D-01 0.442D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=1.30D-05 DE=-1.62D-09 OVMax= 2.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691810987 Delta-E= -0.000000002419 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691810987 IErMin= 4 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.254D+00 0.354D+00 0.401D+00 Coeff: -0.928D-02 0.254D+00 0.354D+00 0.401D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.20D-06 DE=-2.42D-09 OVMax= 1.11D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691811012 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691811012 IErMin= 5 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.934D-01 0.149D+00 0.248D+00 0.515D+00 Coeff: -0.475D-02 0.934D-01 0.149D+00 0.248D+00 0.515D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=2.64D-06 DE=-2.57D-10 OVMax= 5.17D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691811009 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691811012 IErMin= 6 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03-0.100D-01 0.295D-03 0.588D-01 0.385D+00 0.567D+00 Coeff: -0.360D-03-0.100D-01 0.295D-03 0.588D-01 0.385D+00 0.567D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.18D-06 DE= 2.96D-11 OVMax= 3.08D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691811015 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691811015 IErMin= 7 ErrMin= 3.78D-08 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.175D-01-0.190D-01 0.265D-02 0.118D+00 0.282D+00 Coeff-Com: 0.634D+00 Coeff: 0.422D-03-0.175D-01-0.190D-01 0.265D-02 0.118D+00 0.282D+00 Coeff: 0.634D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.39D-07 DE=-5.28D-11 OVMax= 1.27D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691811014 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691811015 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 2.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.813D-02-0.981D-02-0.533D-02 0.143D-01 0.731D-01 Coeff-Com: 0.336D+00 0.599D+00 Coeff: 0.256D-03-0.813D-02-0.981D-02-0.533D-02 0.143D-01 0.731D-01 Coeff: 0.336D+00 0.599D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=1.43D-07 DE= 8.19D-12 OVMax= 5.99D-07 SCF Done: E(RB+HF-LYP) = -1458.04691811 A.U. after 8 cycles Convg = 0.4430D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934561331D+02 PE=-8.035031818265D+03 EE= 3.585345218293D+03 Leave Link 502 at Fri Aug 1 23:57:31 2008, MaxMem= 1009254400 cpu: 514.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54196850D-01 Leave Link 801 at Fri Aug 1 23:57:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.24D+01 Max=4.38D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.22D+02 Max=1.35D+04 LinEq1: Iter= 6 NonCon= 21 RMS=3.06D+02 Max=2.47D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.46D+02 Max=5.57D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.39D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.17D+03 Max=6.76D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.50D+03 Max=4.16D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.21D+04 Max=9.73D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.88D+04 Max=4.05D+06 LinEq1: Iter= 13 NonCon= 21 RMS=9.99D+04 Max=9.68D+06 LinEq1: Iter= 14 NonCon= 21 RMS=2.01D+05 Max=1.57D+07 LinEq1: Iter= 15 NonCon= 21 RMS=6.02D+05 Max=5.13D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.27D+06 Max=9.91D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.99D+06 Max=2.27D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.89D+06 Max=2.24D+08 LinEq1: Iter= 19 NonCon= 21 RMS=4.03D+06 Max=4.40D+08 LinEq1: Iter= 20 NonCon= 20 RMS=4.65D+06 Max=2.35D+08 LinEq1: Iter= 21 NonCon= 20 RMS=3.17D+06 Max=1.95D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.65D+06 Max=3.81D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.80D+06 Max=4.85D+08 LinEq1: Iter= 24 NonCon= 18 RMS=6.96D+06 Max=6.24D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.05D+07 Max=6.00D+08 LinEq1: Iter= 26 NonCon= 18 RMS=4.03D+06 Max=2.36D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.48D+06 Max=1.12D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.64D+06 Max=1.36D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.62D+06 Max=2.75D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.88D+06 Max=2.35D+08 LinEq1: Iter= 31 NonCon= 18 RMS=4.09D+06 Max=2.27D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.40D+06 Max=6.30D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.64D+05 Max=4.26D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.36D+05 Max=2.56D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.40D+05 Max=2.19D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.19D+05 Max=1.90D+07 LinEq1: Iter= 37 NonCon= 15 RMS=3.44D+05 Max=1.92D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.63D+05 Max=1.57D+07 LinEq1: Iter= 39 NonCon= 14 RMS=2.33D+05 Max=1.10D+07 LinEq1: Iter= 40 NonCon= 13 RMS=1.28D+05 Max=5.33D+06 LinEq1: Iter= 41 NonCon= 13 RMS=8.20D+04 Max=5.22D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.07D+04 Max=2.45D+06 LinEq1: Iter= 43 NonCon= 11 RMS=2.95D+04 Max=1.72D+06 LinEq1: Iter= 44 NonCon= 10 RMS=1.79D+04 Max=9.20D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.89D+04 Max=9.09D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.33D+04 Max=6.33D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.12D+04 Max=7.48D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.86D+03 Max=1.19D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.26D+03 Max=5.57D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.55D+02 Max=3.96D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.38D+02 Max=1.64D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.19D+02 Max=1.69D+04 LinEq1: Iter= 53 NonCon= 9 RMS=2.14D+02 Max=7.46D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.37D+02 Max=4.41D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.22D+01 Max=2.85D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.46D+01 Max=2.23D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.65D+01 Max=8.12D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.01D+01 Max=4.59D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.63D+00 Max=2.19D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.06D+00 Max=7.46D+01 LinEq1: Iter= 61 NonCon= 7 RMS=1.12D+00 Max=4.25D+01 LinEq1: Iter= 62 NonCon= 7 RMS=4.77D-01 Max=2.11D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.77D-01 Max=7.81D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.59D-02 Max=1.93D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.40D-02 Max=9.37D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.46D-03 Max=3.92D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.54D-03 Max=1.27D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.07D-03 Max=4.63D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.84D-04 Max=2.87D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.37D-04 Max=6.40D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.17D-05 Max=2.01D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.17D-05 Max=9.70D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.91D-06 Max=3.08D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.28D-06 Max=9.08D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.74D-07 Max=3.92D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.60D-07 Max=1.29D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.13D-07 Max=5.70D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.24D-08 Max=1.20D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.35D-08 Max=6.55D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.91D-09 Max=3.09D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.24D-09 Max=7.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348589D+03 2 0.758031D-02 0.348767D+03 3 0.385806D-04 -0.193481D-01 0.563953D+03 Isotropic polarizability for W= 0.000000 420.44 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387270D+03 2 0.967188D-02 0.387497D+03 3 -0.642013D-03 -0.254905D-01 0.692951D+03 Isotropic polarizability for W= 0.058042 489.24 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414684D+03 2 0.114946D-01 0.414954D+03 3 -0.220452D-02 -0.290984D-01 0.815118D+03 Isotropic polarizability for W= 0.072323 548.25 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466991D+03 2 0.162916D-01 0.467367D+03 3 -0.953960D-01 0.132974D+00 0.229938D+04 Isotropic polarizability for W= 0.088645 1077.91 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739179D+03 2 -0.434371D+00 0.730056D+03 3 -0.152464D+02 0.505868D+02 -0.189495D+06 Isotropic polarizability for W= 0.123144 -62675.31 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.309021D+03 2 0.557344D+01 0.433729D+03 3 0.153803D-01 0.512442D+00 -0.679988D+03 Isotropic polarizability for W= 0.140195 20.92 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152907D+05 2 0.166393D+02 0.157380D+05 3 0.349938D+01 -0.378624D+02 0.421415D+04 Isotropic polarizability for W= 0.154452 11747.63 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348589D+03 0.758031D-02 0.385806D-04 2 0.758031D-02 0.348767D+03-0.193481D-01 3 0.385806D-04-0.193481D-01 0.563953D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387270D+03 0.967188D-02-0.642013D-03 2 0.967188D-02 0.387497D+03-0.254905D-01 3-0.642013D-03-0.254905D-01 0.692951D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414684D+03 0.114946D-01-0.220452D-02 2 0.114946D-01 0.414954D+03-0.290984D-01 3-0.220452D-02-0.290984D-01 0.815118D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466991D+03 0.162916D-01-0.953960D-01 2 0.162916D-01 0.467367D+03 0.132974D+00 3-0.953960D-01 0.132974D+00 0.229938D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739179D+03-0.434371D+00-0.152464D+02 2-0.434371D+00 0.730056D+03 0.505868D+02 3-0.152464D+02 0.505868D+02-0.189495D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.309021D+03 0.557344D+01 0.153803D-01 2 0.557344D+01 0.433729D+03 0.512442D+00 3 0.153803D-01 0.512442D+00-0.679988D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152907D+05 0.166393D+02 0.349938D+01 2 0.166393D+02 0.157380D+05-0.378624D+02 3 0.349938D+01-0.378624D+02 0.421415D+04 Leave Link 1002 at Sat Aug 2 02:36:55 2008, MaxMem= 1009254400 cpu: 37191.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61903 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25977 -2.25975 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38410 -0.38246 -0.38205 -0.38201 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37260 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37245 -0.37081 -0.36907 -0.36906 -0.36079 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33607 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32583 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09105 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00106 0.00379 0.00387 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09034 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11608 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19889 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24061 0.25174 0.26070 0.26074 0.27236 Alpha virt. eigenvalues -- 0.29009 0.29257 0.29275 0.33294 0.33301 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55371 0.55375 Alpha virt. eigenvalues -- 0.56135 0.56145 0.57380 0.57410 0.59444 Alpha virt. eigenvalues -- 0.59480 0.65528 0.65557 0.65634 0.65679 Alpha virt. eigenvalues -- 0.65908 0.65911 0.69431 0.70572 0.70805 Alpha virt. eigenvalues -- 0.71188 0.71188 0.73423 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84193 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88936 0.90132 0.90154 0.93186 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98945 0.98956 1.02388 Alpha virt. eigenvalues -- 1.02421 1.04486 1.04500 1.08240 1.08565 Alpha virt. eigenvalues -- 1.08603 1.10362 1.10412 1.11721 1.19882 Alpha virt. eigenvalues -- 1.38643 1.55978 1.56139 1.67338 1.80949 Alpha virt. eigenvalues -- 1.81006 2.80525 2.80625 3.12492 3.73702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913238 -0.005370 -0.003142 -0.003136 -0.003278 0.080615 2 Ag -0.005370 18.912672 0.080617 0.080604 0.080794 -0.003233 3 Ag -0.003142 0.080617 18.607589 0.011236 0.048248 0.011443 4 Ag -0.003136 0.080604 0.011236 18.607591 0.048214 0.064485 5 Ag -0.003278 0.080794 0.048248 0.048214 18.608562 0.065004 6 Ag 0.080615 -0.003233 0.011443 0.064485 0.065004 18.608194 7 Ag 0.080596 -0.003220 0.064448 0.011435 0.064954 0.047895 8 Ag 0.080614 -0.003234 0.064496 0.011449 0.011505 0.011526 9 Ag 0.080613 -0.003228 0.011445 0.064451 0.011500 0.048198 10 Ag -0.003230 0.080741 0.048097 0.048113 0.011671 0.011515 7 8 9 10 1 Ag 0.080596 0.080614 0.080613 -0.003230 2 Ag -0.003220 -0.003234 -0.003228 0.080741 3 Ag 0.064448 0.064496 0.011445 0.048097 4 Ag 0.011435 0.011449 0.064451 0.048113 5 Ag 0.064954 0.011505 0.011500 0.011671 6 Ag 0.047895 0.011526 0.048198 0.011515 7 Ag 18.608101 0.048186 0.011488 0.011509 8 Ag 0.048186 18.608314 0.047961 0.064943 9 Ag 0.011488 0.047961 18.608219 0.064910 10 Ag 0.011509 0.064943 0.064910 18.608617 Mulliken atomic charges: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055522 4 Ag 0.055557 5 Ag 0.052824 6 Ag 0.054358 7 Ag 0.054608 8 Ag 0.054240 9 Ag 0.054441 10 Ag 0.053113 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055522 4 Ag 0.055557 5 Ag 0.052824 6 Ag 0.054358 7 Ag 0.054608 8 Ag 0.054240 9 Ag 0.054441 10 Ag 0.053113 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= -0.0027 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6585 YY= -194.6204 ZZ= -206.1195 XY= 0.0016 XZ= 0.0011 YZ= -0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8076 YY= 3.8458 ZZ= -7.6534 XY= 0.0016 XZ= 0.0011 YZ= -0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0348 ZZZ= -1991.3790 XYY= 0.0123 XXY= 0.0129 XXZ= -626.9057 XZZ= 0.0209 YZZ= -0.0346 YYZ= -626.7341 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5562 YYYY= -2146.7451 ZZZZ=-17542.3416 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= 0.1496 ZZZX= 0.1631 ZZZY= -0.0738 XXYY= -715.2399 XXZZ= -3117.8451 YYZZ= -3117.4237 XXYZ= 0.0637 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451746225730D+03 E-N=-8.035031813730D+03 KE= 5.398934561331D+02 Exact polarizability: 348.589 0.008 348.767 0.000 -0.019 563.953 Approx polarizability: 935.713 0.022 936.270 0.008 -0.0951491.867 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 02:37:08 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 2. Leave Link 106 at Sat Aug 2 02:37:27 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931864875 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 02:37:41 2008, MaxMem= 1009254400 cpu: 7.9 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 02:38:05 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 02:38:16 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. Leave Link 401 at Sat Aug 2 02:38:28 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691820002 DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691820002 IErMin= 1 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691824617 Delta-E= -0.000000046156 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691824617 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.21D-05 DE=-4.62D-08 OVMax= 4.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691824699 Delta-E= -0.000000000814 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691824699 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.456D+00 0.553D+00 Coeff: -0.883D-02 0.456D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.11D-05 DE=-8.14D-10 OVMax= 3.64D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691824875 Delta-E= -0.000000001760 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691824875 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.850D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.84D-06 DE=-1.76D-09 OVMax= 1.34D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691824943 Delta-E= -0.000000000687 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691824943 IErMin= 5 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.677D-01 0.145D+00 0.193D+00 0.598D+00 Coeff: -0.361D-02 0.677D-01 0.145D+00 0.193D+00 0.598D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.82D-06 DE=-6.87D-10 OVMax= 6.28D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691824949 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691824949 IErMin= 6 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.191D-01 0.886D-02 0.450D-01 0.362D+00 0.604D+00 Coeff: -0.275D-03-0.191D-01 0.886D-02 0.450D-01 0.362D+00 0.604D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.20D-06 DE=-5.96D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691824947 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691824949 IErMin= 7 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.254D-01-0.255D-01-0.121D-01 0.641D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.674D-03-0.254D-01-0.255D-01-0.121D-01 0.641D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.15D-07 DE= 2.46D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691824949 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691824949 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.23D-14 BMatP= 3.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.672D-02-0.833D-02-0.737D-02-0.577D-02 0.278D-01 Coeff-Com: 0.276D+00 0.724D+00 Coeff: 0.241D-03-0.672D-02-0.833D-02-0.737D-02-0.577D-02 0.278D-01 Coeff: 0.276D+00 0.724D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=2.01D-07 DE=-2.36D-11 OVMax= 8.57D-07 SCF Done: E(RB+HF-LYP) = -1458.04691825 A.U. after 8 cycles Convg = 0.5779D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934701894D+02 PE=-8.035125221418D+03 EE= 3.585391646492D+03 Leave Link 502 at Sat Aug 2 02:40:55 2008, MaxMem= 1009254400 cpu: 509.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54194530D-01 Leave Link 801 at Sat Aug 2 02:41:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.36D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+02 Max=2.48D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.36D+02 Max=5.72D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.40D+03 Max=1.96D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.17D+03 Max=6.78D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.42D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.13D+04 Max=9.62D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.94D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.69D+04 Max=7.53D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.94D+05 Max=1.50D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.91D+05 Max=4.33D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.54D+06 Max=1.09D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.09D+06 Max=2.67D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.80D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.69D+06 Max=8.59D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.18D+06 Max=1.96D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.34D+06 Max=1.43D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.85D+06 Max=1.33D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.37D+06 Max=3.12D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.65D+06 Max=4.50D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.42D+06 Max=3.65D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.10D+06 Max=1.28D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.96D+05 Max=7.19D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.06D+06 Max=8.34D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.37D+06 Max=1.09D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.65D+06 Max=1.97D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.07D+06 Max=1.33D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.25D+06 Max=1.03D+08 LinEq1: Iter= 33 NonCon= 18 RMS=5.44D+05 Max=2.80D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.74D+05 Max=1.65D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.11D+05 Max=1.74D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.24D+05 Max=9.65D+06 LinEq1: Iter= 37 NonCon= 15 RMS=2.04D+05 Max=8.67D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.73D+05 Max=8.21D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.32D+05 Max=5.62D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.06D+05 Max=4.88D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.65D+04 Max=4.01D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.06D+04 Max=2.36D+06 LinEq1: Iter= 43 NonCon= 10 RMS=3.51D+04 Max=1.72D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.30D+04 Max=9.21D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.28D+04 Max=9.10D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.49D+04 Max=6.73D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.84D+03 Max=5.35D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.77D+03 Max=1.31D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.47D+03 Max=5.78D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.89D+02 Max=3.52D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.81D+02 Max=3.47D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.71D+02 Max=7.78D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.02D+02 Max=5.69D+03 LinEq1: Iter= 54 NonCon= 9 RMS=9.88D+01 Max=2.84D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.15D+01 Max=3.44D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.59D+01 Max=9.46D+02 LinEq1: Iter= 57 NonCon= 9 RMS=1.69D+01 Max=5.33D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.00D+01 Max=3.18D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.23D+00 Max=2.39D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.97D+00 Max=8.86D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.04D+00 Max=5.50D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.69D-01 Max=4.11D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.12D-01 Max=1.12D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.83D-02 Max=2.05D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.85D-02 Max=9.79D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.34D-03 Max=2.25D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.92D-03 Max=9.24D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.01D-04 Max=3.68D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.56D-04 Max=1.47D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.44D-04 Max=9.91D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.56D-05 Max=2.77D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.95D-05 Max=1.04D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.42D-06 Max=3.21D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.33D-06 Max=9.89D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.12D-07 Max=3.90D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.17D-07 Max=1.26D-05 LinEq1: Iter= 77 NonCon= 3 RMS=9.05D-08 Max=4.21D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.10D-08 Max=1.46D-06 LinEq1: Iter= 79 NonCon= 3 RMS=9.60D-09 Max=4.02D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.20D-09 Max=2.31D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.85D-09 Max=6.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348587D+03 2 0.758046D-02 0.348745D+03 3 0.394759D-04 -0.136153D-01 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387269D+03 2 0.967241D-02 0.387470D+03 3 -0.643251D-03 -0.180944D-01 0.692948D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414685D+03 2 0.114948D-01 0.414922D+03 3 -0.220406D-02 -0.217030D-01 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466997D+03 2 0.162979D-01 0.467324D+03 3 -0.958847D-01 0.361153D-01 0.230455D+04 Isotropic polarizability for W= 0.088645 1079.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738700D+03 2 -0.445681D+00 0.731930D+03 3 -0.146792D+02 0.347413D+02 -0.185312D+06 Isotropic polarizability for W= 0.123144 -61280.60 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303693D+03 2 0.578771D+01 0.409527D+03 3 0.207521D-01 -0.294409D+00 -0.680394D+03 Isotropic polarizability for W= 0.140195 10.94 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152706D+05 2 0.166492D+02 0.157252D+05 3 0.344590D+01 0.139031D+02 0.407666D+04 Isotropic polarizability for W= 0.154452 11690.81 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348587D+03 0.758046D-02 0.394759D-04 2 0.758046D-02 0.348745D+03-0.136153D-01 3 0.394759D-04-0.136153D-01 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387269D+03 0.967241D-02-0.643251D-03 2 0.967241D-02 0.387470D+03-0.180944D-01 3-0.643251D-03-0.180944D-01 0.692948D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414685D+03 0.114948D-01-0.220406D-02 2 0.114948D-01 0.414922D+03-0.217030D-01 3-0.220406D-02-0.217030D-01 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466997D+03 0.162979D-01-0.958847D-01 2 0.162979D-01 0.467324D+03 0.361153D-01 3-0.958847D-01 0.361153D-01 0.230455D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738700D+03-0.445681D+00-0.146792D+02 2-0.445681D+00 0.731930D+03 0.347413D+02 3-0.146792D+02 0.347413D+02-0.185312D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303693D+03 0.578771D+01 0.207521D-01 2 0.578771D+01 0.409527D+03-0.294409D+00 3 0.207521D-01-0.294409D+00-0.680394D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152706D+05 0.166492D+02 0.344590D+01 2 0.166492D+02 0.157252D+05 0.139031D+02 3 0.344590D+01 0.139031D+02 0.407666D+04 Leave Link 1002 at Sat Aug 2 05:20:19 2008, MaxMem= 1009254400 cpu: 36924.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23567 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37751 -0.37259 -0.37256 -0.37250 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03604 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20836 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25177 0.26074 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29255 0.29274 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55372 0.55374 Alpha virt. eigenvalues -- 0.56139 0.56143 0.57384 0.57410 0.59447 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65555 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71187 0.71190 0.73426 0.73431 0.73993 Alpha virt. eigenvalues -- 0.74000 0.78378 0.84195 0.84216 0.87841 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90133 0.90153 0.93186 Alpha virt. eigenvalues -- 0.93196 0.93205 0.98944 0.98956 1.02398 Alpha virt. eigenvalues -- 1.02419 1.04489 1.04501 1.08233 1.08558 Alpha virt. eigenvalues -- 1.08579 1.10374 1.10435 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80905 Alpha virt. eigenvalues -- 1.80988 2.80481 2.80612 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913241 -0.005374 -0.003144 -0.003139 -0.003265 0.080577 2 Ag -0.005374 18.912680 0.080577 0.080564 0.080732 -0.003230 3 Ag -0.003144 0.080577 18.607705 0.011271 0.048140 0.011436 4 Ag -0.003139 0.080564 0.011271 18.607707 0.048106 0.064558 5 Ag -0.003265 0.080732 0.048140 0.048106 18.608411 0.065047 6 Ag 0.080577 -0.003230 0.011436 0.064558 0.065047 18.608177 7 Ag 0.080558 -0.003217 0.064521 0.011428 0.064998 0.047992 8 Ag 0.080639 -0.003207 0.064528 0.011457 0.011504 0.011524 9 Ag 0.080639 -0.003201 0.011454 0.064483 0.011499 0.048167 10 Ag -0.003236 0.080780 0.048136 0.048152 0.011645 0.011500 7 8 9 10 1 Ag 0.080558 0.080639 0.080639 -0.003236 2 Ag -0.003217 -0.003207 -0.003201 0.080780 3 Ag 0.064521 0.064528 0.011454 0.048136 4 Ag 0.011428 0.011457 0.064483 0.048152 5 Ag 0.064998 0.011504 0.011499 0.011645 6 Ag 0.047992 0.011524 0.048167 0.011500 7 Ag 18.608085 0.048155 0.011486 0.011493 8 Ag 0.048155 18.608258 0.047941 0.064919 9 Ag 0.011486 0.047941 18.608164 0.064886 10 Ag 0.011493 0.064919 0.064886 18.608616 Mulliken atomic charges: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055377 4 Ag 0.055412 5 Ag 0.053184 6 Ag 0.054251 7 Ag 0.054502 8 Ag 0.054282 9 Ag 0.054483 10 Ag 0.053109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055377 4 Ag 0.055412 5 Ag 0.053184 6 Ag 0.054251 7 Ag 0.054502 8 Ag 0.054282 9 Ag 0.054483 10 Ag 0.053109 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6596 YY= -194.6239 ZZ= -206.1092 XY= 0.0016 XZ= 0.0011 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8046 YY= 3.8403 ZZ= -7.6450 XY= 0.0016 XZ= 0.0011 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0222 ZZZ= -1991.3391 XYY= 0.0123 XXY= -0.0041 XXZ= -626.9290 XZZ= 0.0209 YZZ= -0.0010 YYZ= -626.7730 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5749 YYYY= -2146.3189 ZZZZ=-17542.5474 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= 0.0493 ZZZX= 0.1631 ZZZY= 0.1342 XXYY= -715.1616 XXZZ= -3118.0182 YYZZ= -3117.6173 XXYZ= 0.0314 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451793186487D+03 E-N=-8.035125217659D+03 KE= 5.398934701894D+02 Exact polarizability: 348.587 0.008 348.745 0.000 -0.014 563.957 Approx polarizability: 935.679 0.022 936.211 0.008 -0.0331491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 05:20:35 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=3 IStep= 1. Leave Link 106 at Sat Aug 2 05:20:50 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744307372 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 05:21:05 2008, MaxMem= 1009254400 cpu: 2.4 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 05:21:31 2008, MaxMem= 1009254400 cpu: 46.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 05:21:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 05:21:57 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691805293 DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691805293 IErMin= 1 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691809904 Delta-E= -0.000000046109 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691809904 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.22D-05 DE=-4.61D-08 OVMax= 4.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691809993 Delta-E= -0.000000000885 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691809993 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-02 0.455D+00 0.554D+00 Coeff: -0.885D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.12D-05 DE=-8.85D-10 OVMax= 3.63D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691810165 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691810165 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.89D-06 DE=-1.72D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691810233 Delta-E= -0.000000000676 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691810233 IErMin= 5 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.679D-01 0.145D+00 0.193D+00 0.597D+00 Coeff: -0.361D-02 0.679D-01 0.145D+00 0.193D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-6.76D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691810237 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691810237 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.190D-01 0.890D-02 0.452D-01 0.362D+00 0.603D+00 Coeff: -0.278D-03-0.190D-01 0.890D-02 0.452D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-3.82D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691810239 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691810239 IErMin= 7 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.253D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff-Com: 0.717D+00 Coeff: 0.670D-03-0.253D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff: 0.717D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.06D-07 DE=-1.86D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691810238 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691810239 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.81D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.762D-02-0.927D-02-0.776D-02-0.319D-02 0.388D-01 Coeff-Com: 0.298D+00 0.691D+00 Coeff: 0.265D-03-0.762D-02-0.927D-02-0.776D-02-0.319D-02 0.388D-01 Coeff: 0.298D+00 0.691D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=2.18D-07 DE= 9.55D-12 OVMax= 8.42D-07 SCF Done: E(RB+HF-LYP) = -1458.04691810 A.U. after 8 cycles Convg = 0.5984D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935440691D+02 PE=-8.035286884164D+03 EE= 3.585471991256D+03 Leave Link 502 at Sat Aug 2 05:24:25 2008, MaxMem= 1009254400 cpu: 493.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54218087D-01 Leave Link 801 at Sat Aug 2 05:24:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.25D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.38D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.50D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.59D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.43D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.21D+03 Max=6.84D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D+03 Max=3.52D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.13D+04 Max=9.56D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.87D+04 Max=2.32D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.54D+04 Max=7.08D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.95D+05 Max=1.50D+07 LinEq1: Iter= 15 NonCon= 21 RMS=6.01D+05 Max=4.27D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.60D+06 Max=1.09D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.17D+06 Max=2.86D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.43D+06 Max=1.01D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.73D+06 Max=8.76D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.27D+06 Max=2.31D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.42D+06 Max=1.46D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.77D+06 Max=1.50D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.33D+06 Max=2.95D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.15D+06 Max=4.37D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.11D+06 Max=1.96D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.99D+06 Max=1.02D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.88D+05 Max=4.33D+07 LinEq1: Iter= 28 NonCon= 18 RMS=8.80D+05 Max=5.80D+07 LinEq1: Iter= 29 NonCon= 18 RMS=9.12D+05 Max=8.21D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.78D+06 Max=1.80D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.67D+06 Max=1.65D+08 LinEq1: Iter= 32 NonCon= 18 RMS=9.58D+05 Max=7.83D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.67D+05 Max=3.26D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.93D+05 Max=1.81D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.37D+05 Max=1.74D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.26D+05 Max=8.99D+06 LinEq1: Iter= 37 NonCon= 15 RMS=2.24D+05 Max=1.06D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.86D+05 Max=9.44D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.57D+05 Max=6.83D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.14D+05 Max=5.63D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.69D+04 Max=4.47D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.53D+04 Max=2.67D+06 LinEq1: Iter= 43 NonCon= 11 RMS=4.12D+04 Max=2.18D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.85D+04 Max=1.09D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.53D+04 Max=1.31D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.57D+04 Max=7.98D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.82D+03 Max=5.18D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.75D+03 Max=1.40D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.45D+03 Max=5.96D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.03D+02 Max=2.46D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.72D+02 Max=1.66D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.85D+02 Max=9.34D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.98D+02 Max=6.03D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.29D+02 Max=4.24D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.89D+01 Max=2.70D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.70D+01 Max=2.05D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.86D+01 Max=9.17D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.24D+01 Max=5.42D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.72D+00 Max=2.90D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.12D+00 Max=8.35D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.05D+00 Max=5.23D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.65D-01 Max=4.40D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.52D-01 Max=9.98D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.73D-02 Max=1.49D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.58D-02 Max=8.51D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.41D-03 Max=2.20D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.89D-03 Max=7.63D-02 LinEq1: Iter= 68 NonCon= 6 RMS=8.97D-04 Max=3.80D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.78D-04 Max=1.62D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.50D-04 Max=9.45D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.69D-05 Max=2.85D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.02D-05 Max=1.09D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.83D-06 Max=2.96D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.37D-06 Max=1.14D-04 LinEq1: Iter= 75 NonCon= 3 RMS=7.48D-07 Max=3.46D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.65D-07 Max=1.40D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.08D-07 Max=4.74D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.10D-08 Max=1.23D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.58D-08 Max=7.19D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.26D-09 Max=2.73D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.99D-09 Max=7.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348580D+03 2 0.757981D-02 0.348714D+03 3 0.378138D-04 0.482031D-02 0.563923D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387258D+03 2 0.967076D-02 0.387429D+03 3 -0.639880D-03 0.486048D-02 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414671D+03 2 0.114927D-01 0.414874D+03 3 -0.220285D-02 0.324278D-02 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466970D+03 2 0.163171D-01 0.467261D+03 3 -0.945839D-01 -0.174182D+00 0.228943D+04 Isotropic polarizability for W= 0.088645 1074.55 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738410D+03 2 -0.435180D+00 0.729969D+03 3 -0.150148D+02 -0.369367D+02 -0.197068D+06 Isotropic polarizability for W= 0.123144 -65199.78 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306309D+03 2 0.574808D+01 0.412658D+03 3 0.151859D-01 0.508164D+00 -0.680002D+03 Isotropic polarizability for W= 0.140195 12.99 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152684D+05 2 0.164186D+02 0.155294D+05 3 0.354444D+01 -0.164734D+02 0.424685D+04 Isotropic polarizability for W= 0.154452 11681.55 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348580D+03 0.757981D-02 0.378138D-04 2 0.757981D-02 0.348714D+03 0.482031D-02 3 0.378138D-04 0.482031D-02 0.563923D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387258D+03 0.967076D-02-0.639880D-03 2 0.967076D-02 0.387429D+03 0.486048D-02 3-0.639880D-03 0.486048D-02 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414671D+03 0.114927D-01-0.220285D-02 2 0.114927D-01 0.414874D+03 0.324278D-02 3-0.220285D-02 0.324278D-02 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466970D+03 0.163171D-01-0.945839D-01 2 0.163171D-01 0.467261D+03-0.174182D+00 3-0.945839D-01-0.174182D+00 0.228943D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738410D+03-0.435180D+00-0.150148D+02 2-0.435180D+00 0.729969D+03-0.369367D+02 3-0.150148D+02-0.369367D+02-0.197068D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306309D+03 0.574808D+01 0.151859D-01 2 0.574808D+01 0.412658D+03 0.508164D+00 3 0.151859D-01 0.508164D+00-0.680002D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152684D+05 0.164186D+02 0.354444D+01 2 0.164186D+02 0.155294D+05-0.164734D+02 3 0.354444D+01-0.164734D+02 0.424685D+04 Leave Link 1002 at Sat Aug 2 08:05:42 2008, MaxMem= 1009254400 cpu: 37396.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37755 -0.37262 -0.37258 -0.37252 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33609 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32627 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00386 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20835 0.20839 0.24058 Alpha virt. eigenvalues -- 0.24061 0.25175 0.26072 0.26076 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29265 0.29275 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55375 0.55375 Alpha virt. eigenvalues -- 0.56134 0.56149 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65561 0.65640 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71194 0.73422 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73992 0.78381 0.84199 0.84215 0.87838 Alpha virt. eigenvalues -- 0.87842 0.88940 0.90139 0.90154 0.93190 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98953 0.98958 1.02387 Alpha virt. eigenvalues -- 1.02422 1.04488 1.04500 1.08245 1.08579 Alpha virt. eigenvalues -- 1.08604 1.10364 1.10381 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56133 1.67336 1.80992 Alpha virt. eigenvalues -- 1.80998 2.80564 2.80593 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913183 -0.005372 -0.003159 -0.003154 -0.003224 0.080684 2 Ag -0.005372 18.912617 0.080672 0.080659 0.080741 -0.003221 3 Ag -0.003159 0.080672 18.607757 0.011271 0.048192 0.011488 4 Ag -0.003154 0.080659 0.011271 18.607759 0.048159 0.064475 5 Ag -0.003224 0.080741 0.048192 0.048159 18.608729 0.064790 6 Ag 0.080684 -0.003221 0.011488 0.064475 0.064790 18.608320 7 Ag 0.080665 -0.003207 0.064438 0.011479 0.064741 0.047918 8 Ag 0.080588 -0.003240 0.064513 0.011461 0.011522 0.011521 9 Ag 0.080587 -0.003234 0.011457 0.064469 0.011517 0.048198 10 Ag -0.003249 0.080714 0.048140 0.048156 0.011614 0.011530 7 8 9 10 1 Ag 0.080665 0.080588 0.080587 -0.003249 2 Ag -0.003207 -0.003240 -0.003234 0.080714 3 Ag 0.064438 0.064513 0.011457 0.048140 4 Ag 0.011479 0.011461 0.064469 0.048156 5 Ag 0.064741 0.011522 0.011517 0.011614 6 Ag 0.047918 0.011521 0.048198 0.011530 7 Ag 18.608228 0.048186 0.011483 0.011523 8 Ag 0.048186 18.608262 0.047980 0.064903 9 Ag 0.011483 0.047980 18.608167 0.064870 10 Ag 0.011523 0.064903 0.064870 18.608492 Mulliken atomic charges: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055230 4 Ag 0.055266 5 Ag 0.053220 6 Ag 0.054296 7 Ag 0.054547 8 Ag 0.054306 9 Ag 0.054506 10 Ag 0.053307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055230 4 Ag 0.055266 5 Ag 0.053220 6 Ag 0.054296 7 Ag 0.054547 8 Ag 0.054306 9 Ag 0.054506 10 Ag 0.053307 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.6141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6538 YY= -194.6274 ZZ= -206.1208 XY= 0.0016 XZ= 0.0011 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8135 YY= 3.8399 ZZ= -7.6534 XY= 0.0016 XZ= 0.0011 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0082 ZZZ= -1991.3186 XYY= 0.0123 XXY= -0.0068 XXZ= -626.8716 XZZ= 0.0209 YZZ= -0.0093 YYZ= -626.7470 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.4939 YYYY= -2146.3658 ZZZZ=-17541.1711 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.1172 ZZZX= 0.1631 ZZZY= -0.2125 XXYY= -715.1566 XXZZ= -3117.6202 YYZZ= -3117.3349 XXYZ= -0.0567 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451874430737D+03 E-N=-8.035286887602D+03 KE= 5.398935440691D+02 Exact polarizability: 348.580 0.008 348.714 0.000 0.005 563.923 Approx polarizability: 935.719 0.022 936.090 0.008 0.0081491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 08:05:57 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=3 IStep= 2. Leave Link 106 at Sat Aug 2 08:06:12 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957405905 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 08:06:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 08:06:46 2008, MaxMem= 1009254400 cpu: 46.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 08:06:59 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 08:07:11 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691817112 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691817112 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820874 Delta-E= -0.000000037624 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820874 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820957 Delta-E= -0.000000000825 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820957 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.547D+00 Coeff: -0.105D-01 0.464D+00 0.547D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=1.47D-05 DE=-8.25D-10 OVMax= 2.97D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691821154 Delta-E= -0.000000001975 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691821154 IErMin= 4 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.276D+00 0.360D+00 0.373D+00 Coeff: -0.941D-02 0.276D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.94D-06 DE=-1.98D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691821190 Delta-E= -0.000000000361 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691821190 IErMin= 5 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.560D+00 Coeff: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.560D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=1.65D-06 DE=-3.61D-10 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691821194 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691821194 IErMin= 6 ErrMin= 8.92D-08 ErrMax= 8.92D-08 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-03-0.673D-02 0.873D-02 0.688D-01 0.359D+00 0.570D+00 Coeff: -0.535D-03-0.673D-02 0.873D-02 0.688D-01 0.359D+00 0.570D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=8.54D-07 DE=-4.05D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691821198 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691821198 IErMin= 7 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.46D-07 DE=-3.73D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691821199 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691821199 IErMin= 8 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.114D-03 0.407D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.114D-03 0.407D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.49D-07 DE=-8.19D-12 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5121D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433734D+02 PE=-8.035329259644D+03 EE= 3.585493057468D+03 Leave Link 502 at Sat Aug 2 08:09:41 2008, MaxMem= 1009254400 cpu: 505.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205061D-01 Leave Link 801 at Sat Aug 2 08:09:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.26D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.44D+01 Max=7.46D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.42D+01 Max=3.39D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.76D+01 Max=1.18D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.33D+02 Max=1.30D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.72D+03 Max=1.86D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.01D+03 Max=1.32D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.50D+03 Max=1.35D+05 LinEq1: Iter= 10 NonCon= 21 RMS=5.17D+03 Max=4.08D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.42D+03 Max=7.59D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.93D+04 Max=1.50D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.22D+04 Max=3.29D+06 LinEq1: Iter= 14 NonCon= 21 RMS=8.52D+04 Max=8.30D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.27D+05 Max=1.75D+07 LinEq1: Iter= 16 NonCon= 21 RMS=6.37D+05 Max=4.91D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.87D+06 Max=2.03D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.42D+06 Max=1.63D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.75D+06 Max=2.73D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.16D+06 Max=2.83D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.81D+06 Max=1.27D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.64D+06 Max=2.85D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.33D+06 Max=2.93D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.67D+06 Max=4.70D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.26D+06 Max=4.97D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.24D+06 Max=2.07D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.35D+06 Max=1.26D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.82D+06 Max=1.75D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.10D+06 Max=2.21D+08 LinEq1: Iter= 30 NonCon= 18 RMS=3.30D+06 Max=3.14D+08 LinEq1: Iter= 31 NonCon= 18 RMS=4.08D+06 Max=2.52D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.32D+06 Max=5.60D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.53D+05 Max=4.35D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.15D+05 Max=2.21D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.22D+05 Max=1.40D+07 LinEq1: Iter= 36 NonCon= 18 RMS=1.76D+05 Max=9.67D+06 LinEq1: Iter= 37 NonCon= 18 RMS=1.67D+05 Max=6.04D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.49D+05 Max=7.16D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.33D+05 Max=6.46D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.92D+04 Max=4.17D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.51D+04 Max=5.58D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.48D+04 Max=2.17D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.80D+04 Max=2.19D+06 LinEq1: Iter= 44 NonCon= 11 RMS=1.57D+04 Max=8.51D+05 LinEq1: Iter= 45 NonCon= 10 RMS=1.52D+04 Max=8.20D+05 LinEq1: Iter= 46 NonCon= 9 RMS=9.31D+03 Max=4.56D+05 LinEq1: Iter= 47 NonCon= 9 RMS=7.51D+03 Max=2.68D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.21D+03 Max=1.93D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.66D+03 Max=5.39D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.31D+03 Max=4.79D+04 LinEq1: Iter= 51 NonCon= 9 RMS=6.90D+02 Max=2.98D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.61D+02 Max=1.82D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.53D+02 Max=1.13D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.02D+02 Max=9.98D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.35D+01 Max=3.17D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.76D+01 Max=2.04D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.22D+01 Max=6.43D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.02D+00 Max=3.43D+02 LinEq1: Iter= 59 NonCon= 9 RMS=3.92D+00 Max=1.79D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.52D+00 Max=6.45D+01 LinEq1: Iter= 61 NonCon= 6 RMS=7.98D-01 Max=5.24D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.57D-01 Max=1.87D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.71D-01 Max=9.74D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.26D-02 Max=2.58D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.02D-02 Max=1.00D+00 LinEq1: Iter= 66 NonCon= 6 RMS=5.70D-03 Max=3.05D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.01D-03 Max=1.31D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.69D-04 Max=5.60D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.59D-04 Max=1.72D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.73D-04 Max=8.89D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.47D-05 Max=2.85D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.22D-05 Max=9.50D-04 LinEq1: Iter= 73 NonCon= 3 RMS=7.04D-06 Max=2.69D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.35D-06 Max=1.09D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.07D-07 Max=5.11D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.27D-07 Max=1.42D-05 LinEq1: Iter= 77 NonCon= 3 RMS=7.62D-08 Max=4.35D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.63D-08 Max=1.65D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.48D-08 Max=6.96D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.17D-09 Max=1.92D-07 LinEq1: Iter= 81 NonCon= 0 RMS=3.20D-09 Max=9.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348564D+03 2 -0.379828D-02 0.348717D+03 3 -0.815557D-02 -0.111422D-01 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387241D+03 2 -0.480230D-02 0.387434D+03 3 -0.111227D-01 -0.150039D-01 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414652D+03 2 -0.561227D-02 0.414880D+03 3 -0.131894D-01 -0.180696D-01 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466949D+03 2 -0.744338D-02 0.467268D+03 3 0.566566D-01 -0.211981D-01 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739941D+03 2 0.104251D+00 0.730172D+03 3 0.279259D+02 0.150921D+02 -0.192146D+06 Isotropic polarizability for W= 0.123144 -63558.53 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.289019D+03 2 -0.201659D+01 0.405261D+03 3 0.141539D+00 0.403271D+00 -0.680347D+03 Isotropic polarizability for W= 0.140195 4.64 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152281D+05 2 -0.137002D+02 0.155767D+05 3 -0.340835D+01 -0.296330D+02 0.412266D+04 Isotropic polarizability for W= 0.154452 11642.49 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348564D+03-0.379828D-02-0.815557D-02 2-0.379828D-02 0.348717D+03-0.111422D-01 3-0.815557D-02-0.111422D-01 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387241D+03-0.480230D-02-0.111227D-01 2-0.480230D-02 0.387434D+03-0.150039D-01 3-0.111227D-01-0.150039D-01 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414652D+03-0.561227D-02-0.131894D-01 2-0.561227D-02 0.414880D+03-0.180696D-01 3-0.131894D-01-0.180696D-01 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466949D+03-0.744338D-02 0.566566D-01 2-0.744338D-02 0.467268D+03-0.211981D-01 3 0.566566D-01-0.211981D-01 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739941D+03 0.104251D+00 0.279259D+02 2 0.104251D+00 0.730172D+03 0.150921D+02 3 0.279259D+02 0.150921D+02-0.192146D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.289019D+03-0.201659D+01 0.141539D+00 2-0.201659D+01 0.405261D+03 0.403271D+00 3 0.141539D+00 0.403271D+00-0.680347D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152281D+05-0.137002D+02-0.340835D+01 2-0.137002D+02 0.155767D+05-0.296330D+02 3-0.340835D+01-0.296330D+02 0.412266D+04 Leave Link 1002 at Sat Aug 2 10:52:42 2008, MaxMem= 1009254400 cpu: 37825.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37754 -0.37262 -0.37257 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36907 -0.36081 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15138 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20835 0.20838 0.24060 Alpha virt. eigenvalues -- 0.24062 0.25177 0.26073 0.26079 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29275 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56137 0.56147 0.57386 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65535 0.65562 0.65642 0.65680 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71190 0.71192 0.73423 0.73432 0.73991 Alpha virt. eigenvalues -- 0.73998 0.78380 0.84197 0.84219 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90139 0.90153 0.93189 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98949 0.98960 1.02395 Alpha virt. eigenvalues -- 1.02421 1.04490 1.04501 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10379 1.10402 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56186 1.67324 1.80962 Alpha virt. eigenvalues -- 1.80969 2.80548 2.80560 3.12531 3.73785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003148 -0.003164 -0.003216 0.080589 2 Ag -0.005375 18.912630 0.080631 0.080610 0.080760 -0.003202 3 Ag -0.003148 0.080631 18.607708 0.011261 0.048159 0.011472 4 Ag -0.003164 0.080610 0.011261 18.607755 0.048175 0.064495 5 Ag -0.003216 0.080760 0.048159 0.048175 18.608626 0.064820 6 Ag 0.080589 -0.003202 0.011472 0.064495 0.064820 18.608253 7 Ag 0.080613 -0.003224 0.064504 0.011481 0.064865 0.047830 8 Ag 0.080618 -0.003232 0.064499 0.011459 0.011511 0.011493 9 Ag 0.080622 -0.003220 0.011457 0.064525 0.011507 0.048191 10 Ag -0.003231 0.080740 0.048137 0.048139 0.011635 0.011515 7 8 9 10 1 Ag 0.080613 0.080618 0.080622 -0.003231 2 Ag -0.003224 -0.003232 -0.003220 0.080740 3 Ag 0.064504 0.064499 0.011457 0.048137 4 Ag 0.011481 0.011459 0.064525 0.048139 5 Ag 0.064865 0.011511 0.011507 0.011635 6 Ag 0.047830 0.011493 0.048191 0.011515 7 Ag 18.608293 0.048214 0.011509 0.011521 8 Ag 0.048214 18.608215 0.047975 0.064886 9 Ag 0.011509 0.047975 18.608232 0.064888 10 Ag 0.011521 0.064886 0.064888 18.608501 Mulliken atomic charges: 1 1 Ag -0.217503 2 Ag -0.217118 3 Ag 0.055320 4 Ag 0.055263 5 Ag 0.053158 6 Ag 0.054545 7 Ag 0.054393 8 Ag 0.054362 9 Ag 0.054313 10 Ag 0.053268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217503 2 Ag -0.217118 3 Ag 0.055320 4 Ag 0.055263 5 Ag 0.053158 6 Ag 0.054545 7 Ag 0.054393 8 Ag 0.054362 9 Ag 0.054313 10 Ag 0.053268 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0005 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6582 YY= -194.6266 ZZ= -206.1145 XY= -0.0009 XZ= -0.0012 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8082 YY= 3.8398 ZZ= -7.6481 XY= -0.0009 XZ= -0.0012 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0186 YYY= -0.0089 ZZZ= -1991.3286 XYY= -0.0040 XXY= -0.0051 XXZ= -626.9035 XZZ= -0.0156 YZZ= -0.0088 YYZ= -626.7582 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.2078 YYYY= -2146.3479 ZZZZ=-17541.8565 XXXY= 0.0137 XXXZ= -0.0155 YYYX= 0.0212 YYYZ= -0.0237 ZZZX= -0.0623 ZZZY= -0.0596 XXYY= -715.1127 XXZZ= -3117.7797 YYZZ= -3117.4501 XXYZ= -0.0241 YYXZ= 0.0015 ZZXY= 0.0006 N-N= 2.451895740590D+03 E-N=-8.035329260049D+03 KE= 5.398935433734D+02 Exact polarizability: 348.564 -0.004 348.717 -0.008 -0.011 563.931 Approx polarizability: 935.633 -0.015 936.122 -0.038 -0.0481491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 10:53:00 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 1. Leave Link 106 at Sat Aug 2 10:53:13 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718689434 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 10:53:24 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 10:53:47 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 10:53:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 10:54:09 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691810443 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691810443 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.65D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814199 Delta-E= -0.000000037563 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814199 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814281 Delta-E= -0.000000000820 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814281 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.47D-05 DE=-8.20D-10 OVMax= 2.90D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691814480 Delta-E= -0.000000001991 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691814480 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-02 0.277D+00 0.360D+00 0.373D+00 Coeff: -0.943D-02 0.277D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.92D-06 DE=-1.99D-09 OVMax= 1.20D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691814517 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691814517 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.823D-01 0.133D+00 0.228D+00 0.562D+00 Coeff: -0.429D-02 0.823D-01 0.133D+00 0.228D+00 0.562D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.60D-06 DE=-3.66D-10 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691814522 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691814522 IErMin= 6 ErrMin= 8.38D-08 ErrMax= 8.38D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.689D-02 0.852D-02 0.683D-01 0.359D+00 0.571D+00 Coeff: -0.528D-03-0.689D-02 0.852D-02 0.683D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.38D-07 DE=-5.87D-11 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691814524 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691814524 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.153D-01-0.124D-01 0.140D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.153D-01-0.124D-01 0.140D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.44D-07 DE=-1.27D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691814523 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691814524 IErMin= 8 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.168D-03 0.407D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.168D-03 0.407D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.52D-07 DE= 4.09D-12 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5128D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708386D+02 PE=-8.035082831014D+03 EE= 3.585370573087D+03 Leave Link 502 at Sat Aug 2 10:56:34 2008, MaxMem= 1009254400 cpu: 516.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206815D-01 Leave Link 801 at Sat Aug 2 10:56:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.78D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.25D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.56D+02 Max=1.23D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=4.10D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.16D+02 Max=3.11D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.44D+02 Max=1.16D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.11D+03 Max=2.31D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.34D+03 Max=3.34D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.68D+03 Max=8.22D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D+03 Max=4.91D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.59D+04 Max=1.65D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.34D+04 Max=3.72D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.08D+05 Max=1.20D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.44D+05 Max=2.32D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.56D+05 Max=5.90D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.39D+06 Max=1.18D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.26D+06 Max=2.96D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.59D+06 Max=1.47D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.08D+06 Max=3.69D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.35D+06 Max=3.20D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.75D+06 Max=1.39D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.16D+06 Max=2.55D+08 LinEq1: Iter= 23 NonCon= 21 RMS=6.70D+06 Max=6.42D+08 LinEq1: Iter= 24 NonCon= 18 RMS=6.05D+06 Max=3.75D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.71D+06 Max=2.33D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.99D+06 Max=9.10D+07 LinEq1: Iter= 27 NonCon= 18 RMS=1.61D+06 Max=1.71D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.00D+06 Max=1.53D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.02D+06 Max=1.86D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.06D+06 Max=1.11D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.50D+06 Max=1.22D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.26D+06 Max=9.66D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.97D+05 Max=5.00D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.69D+05 Max=4.11D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.91D+05 Max=2.20D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.58D+05 Max=1.82D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.73D+05 Max=1.70D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.67D+05 Max=2.31D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.64D+05 Max=1.05D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.91D+05 Max=8.58D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.08D+05 Max=5.64D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.30D+04 Max=4.02D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.97D+04 Max=2.02D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.40D+04 Max=1.12D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.68D+04 Max=7.25D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.27D+04 Max=4.13D+05 LinEq1: Iter= 47 NonCon= 9 RMS=6.03D+03 Max=2.51D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.39D+03 Max=1.10D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.37D+03 Max=6.91D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.83D+02 Max=4.56D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.65D+02 Max=3.41D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.59D+02 Max=1.73D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.35D+02 Max=7.74D+03 LinEq1: Iter= 54 NonCon= 9 RMS=2.15D+02 Max=8.11D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.03D+02 Max=4.11D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.88D+01 Max=3.56D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.61D+01 Max=7.87D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.95D+00 Max=3.21D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.58D+00 Max=2.00D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.65D+00 Max=8.48D+01 LinEq1: Iter= 61 NonCon= 7 RMS=8.32D-01 Max=4.53D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.32D-01 Max=1.67D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.67D-01 Max=8.55D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.67D-02 Max=3.35D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.46D-02 Max=1.03D+00 LinEq1: Iter= 66 NonCon= 6 RMS=8.13D-03 Max=3.46D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.92D-03 Max=1.81D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.57D-03 Max=5.94D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.97D-04 Max=2.45D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.42D-04 Max=1.24D-02 LinEq1: Iter= 71 NonCon= 6 RMS=7.86D-05 Max=4.94D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.54D-05 Max=1.25D-03 LinEq1: Iter= 73 NonCon= 3 RMS=9.52D-06 Max=4.57D-04 LinEq1: Iter= 74 NonCon= 3 RMS=3.15D-06 Max=1.56D-04 LinEq1: Iter= 75 NonCon= 3 RMS=9.66D-07 Max=4.46D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.56D-07 Max=1.90D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.77D-07 Max=8.37D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.72D-08 Max=1.87D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.24D-08 Max=9.00D-07 LinEq1: Iter= 80 NonCon= 2 RMS=1.03D-08 Max=3.97D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.76D-09 Max=1.45D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.35D-09 Max=5.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348602D+03 2 0.189652D-01 0.348741D+03 3 0.824041D-02 0.236435D-02 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387286D+03 2 0.241552D-01 0.387465D+03 3 0.984714D-02 0.179784D-02 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414703D+03 2 0.286100D-01 0.414916D+03 3 0.878269D-02 -0.327633D-03 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467017D+03 2 0.400452D-01 0.467317D+03 3 -0.247818D+00 -0.118419D+00 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737207D+03 2 -0.984595D+00 0.731737D+03 3 -0.553505D+02 -0.154744D+02 -0.189882D+06 Isotropic polarizability for W= 0.123144 -62804.22 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.320421D+03 2 0.132161D+02 0.416718D+03 3 -0.994372D-01 -0.183340D+00 -0.680048D+03 Isotropic polarizability for W= 0.140195 19.03 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153111D+05 2 0.472638D+02 0.156774D+05 3 0.106883D+02 0.282177D+02 0.419838D+04 Isotropic polarizability for W= 0.154452 11728.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348602D+03 0.189652D-01 0.824041D-02 2 0.189652D-01 0.348741D+03 0.236435D-02 3 0.824041D-02 0.236435D-02 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387286D+03 0.241552D-01 0.984714D-02 2 0.241552D-01 0.387465D+03 0.179784D-02 3 0.984714D-02 0.179784D-02 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414703D+03 0.286100D-01 0.878269D-02 2 0.286100D-01 0.414916D+03-0.327633D-03 3 0.878269D-02-0.327633D-03 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467017D+03 0.400452D-01-0.247818D+00 2 0.400452D-01 0.467317D+03-0.118419D+00 3-0.247818D+00-0.118419D+00 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737207D+03-0.984595D+00-0.553505D+02 2-0.984595D+00 0.731737D+03-0.154744D+02 3-0.553505D+02-0.154744D+02-0.189882D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.320421D+03 0.132161D+02-0.994372D-01 2 0.132161D+02 0.416718D+03-0.183340D+00 3-0.994372D-01-0.183340D+00-0.680048D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153111D+05 0.472638D+02 0.106883D+02 2 0.472638D+02 0.156774D+05 0.282177D+02 3 0.106883D+02 0.282177D+02 0.419838D+04 Leave Link 1002 at Sat Aug 2 13:39:34 2008, MaxMem= 1009254400 cpu: 37782.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37259 -0.37257 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36907 -0.36907 -0.36079 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34780 -0.34506 -0.34502 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26073 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29274 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57383 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65536 0.65553 0.65637 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73991 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84197 0.84213 0.87837 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90133 0.90154 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98948 0.98954 1.02391 Alpha virt. eigenvalues -- 1.02420 1.04487 1.04500 1.08241 1.08574 Alpha virt. eigenvalues -- 1.08591 1.10359 1.10416 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80929 Alpha virt. eigenvalues -- 1.81022 2.80495 2.80647 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003155 -0.003129 -0.003273 0.080672 2 Ag -0.005371 18.912667 0.080618 0.080613 0.080713 -0.003249 3 Ag -0.003155 0.080618 18.607754 0.011281 0.048174 0.011452 4 Ag -0.003129 0.080613 0.011281 18.607711 0.048090 0.064538 5 Ag -0.003273 0.080713 0.048174 0.048090 18.608513 0.065018 6 Ag 0.080672 -0.003249 0.011452 0.064538 0.065018 18.608245 7 Ag 0.080609 -0.003200 0.064455 0.011426 0.064873 0.048080 8 Ag 0.080609 -0.003215 0.064541 0.011459 0.011514 0.011553 9 Ag 0.080604 -0.003215 0.011454 0.064427 0.011509 0.048174 10 Ag -0.003254 0.080754 0.048139 0.048169 0.011624 0.011515 7 8 9 10 1 Ag 0.080609 0.080609 0.080604 -0.003254 2 Ag -0.003200 -0.003215 -0.003215 0.080754 3 Ag 0.064455 0.064541 0.011454 0.048139 4 Ag 0.011426 0.011459 0.064427 0.048169 5 Ag 0.064873 0.011514 0.011509 0.011624 6 Ag 0.048080 0.011553 0.048174 0.011515 7 Ag 18.608019 0.048127 0.011460 0.011495 8 Ag 0.048127 18.608305 0.047946 0.064935 9 Ag 0.011460 0.047946 18.608099 0.064868 10 Ag 0.011495 0.064935 0.064868 18.608607 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055288 4 Ag 0.055416 5 Ag 0.053245 6 Ag 0.054003 7 Ag 0.054655 8 Ag 0.054226 9 Ag 0.054675 10 Ag 0.053148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055288 4 Ag 0.055416 5 Ag 0.053245 6 Ag 0.054003 7 Ag 0.054655 8 Ag 0.054226 9 Ag 0.054675 10 Ag 0.053148 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6552 YY= -194.6247 ZZ= -206.1154 XY= 0.0041 XZ= 0.0034 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8099 YY= 3.8404 ZZ= -7.6503 XY= 0.0041 XZ= 0.0034 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0992 YYY= -0.0215 ZZZ= -1991.3290 XYY= 0.0286 XXY= -0.0058 XXZ= -626.8971 XZZ= 0.0574 YZZ= -0.0016 YYZ= -626.7618 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.8612 YYYY= -2146.3367 ZZZZ=-17541.8610 XXXY= -0.1130 XXXZ= 0.2693 YYYX= -0.1212 YYYZ= -0.0442 ZZZX= 0.3885 ZZZY= -0.0189 XXYY= -715.2056 XXZZ= -3117.8586 YYZZ= -3117.5020 XXYZ= -0.0012 YYXZ= 0.0758 ZZXY= -0.0222 N-N= 2.451771868943D+03 E-N=-8.035082830544D+03 KE= 5.398934708386D+02 Exact polarizability: 348.602 0.019 348.741 0.008 0.002 563.949 Approx polarizability: 935.766 0.059 936.179 0.054 0.0231491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 13:39:49 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 2. Leave Link 106 at Sat Aug 2 13:40:07 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957241607 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 13:40:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 13:40:45 2008, MaxMem= 1009254400 cpu: 47.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 13:40:57 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. Leave Link 401 at Sat Aug 2 13:41:19 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816650 DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816650 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820413 Delta-E= -0.000000037630 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820413 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.35D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820493 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820493 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=1.48D-05 DE=-7.99D-10 OVMax= 2.98D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820690 Delta-E= -0.000000001975 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820690 IErMin= 4 ErrMin= 9.29D-07 ErrMax= 9.29D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.95D-06 DE=-1.97D-09 OVMax= 1.18D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820732 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820732 IErMin= 5 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.825D-01 0.133D+00 0.227D+00 0.561D+00 Coeff: -0.430D-02 0.825D-01 0.133D+00 0.227D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.64D-06 DE=-4.11D-10 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820737 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820737 IErMin= 6 ErrMin= 8.77D-08 ErrMax= 8.77D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.674D-02 0.872D-02 0.681D-01 0.359D+00 0.571D+00 Coeff: -0.534D-03-0.674D-02 0.872D-02 0.681D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.51D-07 DE=-5.00D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820735 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691820737 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.141D-01 0.130D+00 0.311D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.141D-01 0.130D+00 0.311D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.47D-07 DE= 1.64D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820735 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691820737 IErMin= 8 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.209D-03 0.408D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.209D-03 0.408D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=1.50D-07 DE= 3.18D-12 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5142D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433885D+02 PE=-8.035329227277D+03 EE= 3.585493041520D+03 Leave Link 502 at Sat Aug 2 13:43:46 2008, MaxMem= 1009254400 cpu: 503.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54215170D-01 Leave Link 801 at Sat Aug 2 13:44:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.26D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.26D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.38D+01 Max=2.85D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.72D+01 Max=1.17D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.36D+02 Max=1.30D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.73D+03 Max=1.87D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.01D+03 Max=1.33D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.89D+03 Max=2.13D+05 LinEq1: Iter= 10 NonCon= 21 RMS=5.07D+03 Max=4.08D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.18D+03 Max=8.60D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.54D+04 Max=1.44D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.11D+04 Max=3.97D+06 LinEq1: Iter= 14 NonCon= 21 RMS=7.92D+04 Max=8.33D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.27D+05 Max=1.88D+07 LinEq1: Iter= 16 NonCon= 21 RMS=6.46D+05 Max=5.05D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.95D+06 Max=2.15D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.31D+06 Max=1.20D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.36D+06 Max=2.35D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.83D+06 Max=3.26D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.81D+06 Max=1.71D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.88D+06 Max=2.33D+08 LinEq1: Iter= 23 NonCon= 21 RMS=4.09D+06 Max=3.75D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.90D+06 Max=5.66D+08 LinEq1: Iter= 25 NonCon= 18 RMS=9.53D+06 Max=6.08D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.39D+06 Max=1.51D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.41D+06 Max=1.45D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.67D+06 Max=1.50D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.59D+06 Max=2.20D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.87D+06 Max=2.83D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.64D+06 Max=2.20D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.23D+06 Max=6.89D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.15D+05 Max=4.57D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.94D+05 Max=2.84D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.24D+05 Max=1.43D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.21D+05 Max=1.09D+07 LinEq1: Iter= 37 NonCon= 18 RMS=2.08D+05 Max=8.14D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.76D+05 Max=7.38D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.70D+05 Max=8.66D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.12D+05 Max=3.95D+06 LinEq1: Iter= 41 NonCon= 13 RMS=8.10D+04 Max=6.77D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.15D+04 Max=2.20D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.57D+04 Max=1.93D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.40D+04 Max=8.21D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.21D+04 Max=4.93D+05 LinEq1: Iter= 46 NonCon= 9 RMS=9.10D+03 Max=4.43D+05 LinEq1: Iter= 47 NonCon= 9 RMS=7.04D+03 Max=2.25D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.67D+03 Max=1.26D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.61D+03 Max=5.75D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.28D+03 Max=5.05D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.22D+02 Max=3.22D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.36D+02 Max=1.96D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.84D+02 Max=1.17D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.21D+02 Max=9.07D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.82D+01 Max=3.22D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.84D+01 Max=1.93D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.19D+01 Max=6.94D+02 LinEq1: Iter= 58 NonCon= 9 RMS=6.93D+00 Max=4.23D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.15D+00 Max=1.78D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.52D+00 Max=7.80D+01 LinEq1: Iter= 61 NonCon= 6 RMS=7.63D-01 Max=4.68D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.09D-01 Max=1.80D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.49D-01 Max=8.01D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.60D-02 Max=2.06D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.95D-02 Max=1.01D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.78D-03 Max=3.30D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.29D-03 Max=1.46D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.03D-03 Max=4.42D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.10D-04 Max=1.67D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.73D-04 Max=8.83D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.94D-05 Max=2.76D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.35D-05 Max=1.08D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.06D-06 Max=3.19D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.33D-06 Max=8.84D-05 LinEq1: Iter= 75 NonCon= 3 RMS=8.22D-07 Max=4.19D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.73D-07 Max=1.25D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.04D-07 Max=3.85D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.68D-08 Max=2.50D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.63D-08 Max=5.42D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.69D-09 Max=2.38D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.91D-09 Max=1.08D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.11D-10 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348571D+03 2 -0.379513D-02 0.348710D+03 3 -0.671517D-02 -0.125836D-01 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387248D+03 2 -0.479625D-02 0.387427D+03 3 -0.903972D-02 -0.170844D-01 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414660D+03 2 -0.560128D-02 0.414873D+03 3 -0.110609D-01 -0.201982D-01 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466959D+03 2 -0.739643D-02 0.467258D+03 3 -0.462811D-01 0.825598D-01 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737579D+03 2 0.105338D+00 0.732034D+03 3 0.166621D+01 0.370110D+02 -0.192076D+06 Isotropic polarizability for W= 0.123144 -63535.40 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.297336D+03 2 -0.223228D+01 0.398677D+03 3 0.361207D+00 0.226965D+00 -0.680345D+03 Isotropic polarizability for W= 0.140195 5.22 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152216D+05 2 -0.136157D+02 0.155835D+05 3 -0.244185D+02 -0.806127D+01 0.412279D+04 Isotropic polarizability for W= 0.154452 11642.63 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348571D+03-0.379513D-02-0.671517D-02 2-0.379513D-02 0.348710D+03-0.125836D-01 3-0.671517D-02-0.125836D-01 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387248D+03-0.479625D-02-0.903972D-02 2-0.479625D-02 0.387427D+03-0.170844D-01 3-0.903972D-02-0.170844D-01 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414660D+03-0.560128D-02-0.110609D-01 2-0.560128D-02 0.414873D+03-0.201982D-01 3-0.110609D-01-0.201982D-01 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466959D+03-0.739643D-02-0.462811D-01 2-0.739643D-02 0.467258D+03 0.825598D-01 3-0.462811D-01 0.825598D-01 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737579D+03 0.105338D+00 0.166621D+01 2 0.105338D+00 0.732034D+03 0.370110D+02 3 0.166621D+01 0.370110D+02-0.192076D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.297336D+03-0.223228D+01 0.361207D+00 2-0.223228D+01 0.398677D+03 0.226965D+00 3 0.361207D+00 0.226965D+00-0.680345D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152216D+05-0.136157D+02-0.244185D+02 2-0.136157D+02 0.155835D+05-0.806127D+01 3-0.244185D+02-0.806127D+01 0.412279D+04 Leave Link 1002 at Sat Aug 2 16:48:33 2008, MaxMem= 1009254400 cpu: 41824.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37259 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23869 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00381 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20837 0.20837 0.24056 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26076 0.26077 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29276 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56138 0.56147 0.57386 0.57410 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65538 0.65558 0.65643 0.65680 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71191 0.71192 0.73423 0.73432 0.73993 Alpha virt. eigenvalues -- 0.73996 0.78380 0.84200 0.84216 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90136 0.90156 0.93190 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98951 0.98957 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10362 1.10418 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56187 1.67324 1.80919 Alpha virt. eigenvalues -- 1.81012 2.80479 2.80629 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003140 -0.003118 -0.003262 0.080589 2 Ag -0.005375 18.912630 0.080617 0.080635 0.080735 -0.003202 3 Ag -0.003140 0.080617 18.607679 0.011276 0.048151 0.011462 4 Ag -0.003118 0.080635 0.011276 18.607790 0.048175 0.064418 5 Ag -0.003262 0.080735 0.048151 0.048175 18.608592 0.064897 6 Ag 0.080589 -0.003202 0.011462 0.064418 0.064897 18.608253 7 Ag 0.080620 -0.003214 0.064490 0.011452 0.064919 0.047964 8 Ag 0.080618 -0.003232 0.064496 0.011458 0.011513 0.011493 9 Ag 0.080615 -0.003230 0.011468 0.064472 0.011536 0.048057 10 Ag -0.003239 0.080754 0.048137 0.048147 0.011619 0.011525 7 8 9 10 1 Ag 0.080620 0.080618 0.080615 -0.003239 2 Ag -0.003214 -0.003232 -0.003230 0.080754 3 Ag 0.064490 0.064496 0.011468 0.048137 4 Ag 0.011452 0.011458 0.064472 0.048147 5 Ag 0.064919 0.011513 0.011536 0.011619 6 Ag 0.047964 0.011493 0.048057 0.011525 7 Ag 18.608222 0.048185 0.011509 0.011510 8 Ag 0.048185 18.608215 0.048004 0.064890 9 Ag 0.011509 0.048004 18.608303 0.064902 10 Ag 0.011510 0.064890 0.064902 18.608531 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055364 4 Ag 0.055296 5 Ag 0.053126 6 Ag 0.054544 7 Ag 0.054343 8 Ag 0.054362 9 Ag 0.054364 10 Ag 0.053224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055364 4 Ag 0.055296 5 Ag 0.053126 6 Ag 0.054544 7 Ag 0.054343 8 Ag 0.054362 9 Ag 0.054364 10 Ag 0.053224 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0003 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6577 YY= -194.6271 ZZ= -206.1145 XY= -0.0009 XZ= 0.0006 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8087 YY= 3.8393 ZZ= -7.6481 XY= -0.0009 XZ= 0.0006 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0466 YYY= -0.0741 ZZZ= -1991.3287 XYY= 0.0127 XXY= -0.0217 XXZ= -626.8985 XZZ= 0.0173 YZZ= -0.0417 YYZ= -626.7632 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5400 YYYY= -2146.0156 ZZZZ=-17541.8572 XXXY= 0.0216 XXXZ= 0.1372 YYYX= 0.0133 YYYZ= -0.1764 ZZZX= 0.1427 ZZZY= -0.2648 XXYY= -715.1127 XXZZ= -3117.7933 YYZZ= -3117.4366 XXYZ= -0.0498 YYXZ= 0.0272 ZZXY= 0.0007 N-N= 2.451895724161D+03 E-N=-8.035329227655D+03 KE= 5.398935433885D+02 Exact polarizability: 348.571 -0.004 348.710 -0.007 -0.013 563.931 Approx polarizability: 935.671 -0.015 936.084 -0.028 -0.0591491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 16:49:01 2008, MaxMem= 1009254400 cpu: 29.0 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 1. Leave Link 106 at Sat Aug 2 16:49:36 2008, MaxMem= 1009254400 cpu: 59.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718853832 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 16:49:59 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 16:50:31 2008, MaxMem= 1009254400 cpu: 61.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 16:50:49 2008, MaxMem= 1009254400 cpu: 13.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 16:51:21 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691810902 DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691810902 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814660 Delta-E= -0.000000037582 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814660 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.30D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814741 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814741 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.547D+00 Coeff: -0.105D-01 0.464D+00 0.547D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=1.46D-05 DE=-8.05D-10 OVMax= 2.97D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691814939 Delta-E= -0.000000001981 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691814939 IErMin= 4 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.276D+00 0.360D+00 0.374D+00 Coeff: -0.941D-02 0.276D+00 0.360D+00 0.374D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.91D-06 DE=-1.98D-09 OVMax= 1.14D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691814977 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691814977 IErMin= 5 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.821D-01 0.133D+00 0.229D+00 0.560D+00 Coeff: -0.429D-02 0.821D-01 0.133D+00 0.229D+00 0.560D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=1.61D-06 DE=-3.80D-10 OVMax= 3.99D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691814979 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691814979 IErMin= 6 ErrMin= 8.99D-08 ErrMax= 8.99D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.691D-02 0.852D-02 0.692D-01 0.359D+00 0.570D+00 Coeff: -0.528D-03-0.691D-02 0.852D-02 0.692D-01 0.359D+00 0.570D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.43D-07 DE=-1.77D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691814980 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691814980 IErMin= 7 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.154D-01-0.124D-01 0.143D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.249D-03-0.154D-01-0.124D-01 0.143D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.43D-07 DE=-1.05D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691814983 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691814983 IErMin= 8 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.121D-03 0.405D-01 0.136D+00 Coeff-Com: 0.405D+00 0.440D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.121D-03 0.405D-01 0.136D+00 Coeff: 0.405D+00 0.440D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.51D-07 DE=-3.55D-11 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5120D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708256D+02 PE=-8.035082863428D+03 EE= 3.585370589070D+03 Leave Link 502 at Sat Aug 2 16:54:12 2008, MaxMem= 1009254400 cpu: 549.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54197042D-01 Leave Link 801 at Sat Aug 2 16:54:31 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.31D+01 Max=3.81D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.17D+02 Max=3.13D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.51D+02 Max=1.17D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.12D+03 Max=2.32D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.36D+03 Max=3.40D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.72D+03 Max=8.28D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D+03 Max=4.38D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.62D+04 Max=1.68D+06 LinEq1: Iter= 12 NonCon= 21 RMS=3.85D+04 Max=3.14D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.16D+05 Max=1.30D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.43D+05 Max=2.49D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.02D+05 Max=5.15D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.02D+06 Max=9.06D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.61D+06 Max=2.80D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.57D+06 Max=1.43D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.02D+06 Max=3.65D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.34D+06 Max=3.05D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.80D+06 Max=1.77D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.55D+06 Max=2.68D+08 LinEq1: Iter= 23 NonCon= 21 RMS=7.15D+06 Max=7.33D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.47D+06 Max=3.49D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.30D+06 Max=2.49D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.09D+06 Max=1.01D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.19D+06 Max=1.01D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.53D+06 Max=1.58D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.96D+06 Max=2.06D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.79D+06 Max=7.07D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.83D+06 Max=1.93D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.29D+06 Max=8.50D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.80D+05 Max=5.53D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.46D+05 Max=3.39D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.90D+05 Max=2.00D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.71D+05 Max=1.72D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.64D+05 Max=1.22D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.71D+05 Max=2.68D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.25D+05 Max=9.74D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.78D+05 Max=9.99D+06 LinEq1: Iter= 41 NonCon= 13 RMS=9.71D+04 Max=4.10D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.72D+04 Max=3.81D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.96D+04 Max=1.99D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.27D+04 Max=1.11D+06 LinEq1: Iter= 45 NonCon= 10 RMS=1.51D+04 Max=6.97D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.13D+04 Max=4.71D+05 LinEq1: Iter= 47 NonCon= 9 RMS=6.24D+03 Max=2.46D+05 LinEq1: Iter= 48 NonCon= 9 RMS=3.60D+03 Max=9.26D+04 LinEq1: Iter= 49 NonCon= 9 RMS=1.35D+03 Max=6.13D+04 LinEq1: Iter= 50 NonCon= 9 RMS=9.07D+02 Max=4.28D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.19D+02 Max=2.91D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.80D+02 Max=1.83D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.36D+02 Max=7.85D+03 LinEq1: Iter= 54 NonCon= 9 RMS=2.24D+02 Max=7.44D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.00D+02 Max=4.68D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.95D+01 Max=2.96D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.61D+01 Max=8.68D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.99D+00 Max=3.10D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.63D+00 Max=2.06D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.71D+00 Max=7.44D+01 LinEq1: Iter= 61 NonCon= 7 RMS=8.81D-01 Max=5.07D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.64D-01 Max=1.68D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.81D-01 Max=9.31D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.97D-02 Max=2.87D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.49D-02 Max=1.23D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.83D-03 Max=3.71D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.93D-03 Max=2.35D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.56D-03 Max=9.34D-02 LinEq1: Iter= 69 NonCon= 6 RMS=7.10D-04 Max=3.18D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.46D-04 Max=1.25D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.48D-05 Max=5.09D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.65D-05 Max=1.39D-03 LinEq1: Iter= 73 NonCon= 3 RMS=9.43D-06 Max=5.49D-04 LinEq1: Iter= 74 NonCon= 3 RMS=3.04D-06 Max=1.65D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.64D-07 Max=4.47D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.87D-07 Max=1.36D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.24D-07 Max=4.83D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.22D-08 Max=1.56D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.62D-08 Max=7.56D-07 LinEq1: Iter= 80 NonCon= 3 RMS=8.36D-09 Max=3.31D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.03D-09 Max=1.20D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.26D-09 Max=4.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348595D+03 2 0.189621D-01 0.348748D+03 3 0.679437D-02 0.381131D-02 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387279D+03 2 0.241491D-01 0.387472D+03 3 0.776119D-02 0.388128D-02 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414696D+03 2 0.285990D-01 0.414924D+03 3 0.667915D-02 0.177594D-02 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467008D+03 2 0.399984D-01 0.467327D+03 3 -0.144490D+00 -0.222568D+00 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739565D+03 2 -0.989084D+00 0.729877D+03 3 -0.306395D+02 -0.363255D+02 -0.189955D+06 Isotropic polarizability for W= 0.123144 -62828.48 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.312405D+03 2 0.134370D+02 0.423091D+03 3 -0.318352D+00 -0.622283D-02 -0.680050D+03 Isotropic polarizability for W= 0.140195 18.48 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153180D+05 2 0.471769D+02 0.156701D+05 3 0.321112D+02 0.621408D+01 0.419825D+04 Isotropic polarizability for W= 0.154452 11728.80 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348595D+03 0.189621D-01 0.679437D-02 2 0.189621D-01 0.348748D+03 0.381131D-02 3 0.679437D-02 0.381131D-02 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387279D+03 0.241491D-01 0.776119D-02 2 0.241491D-01 0.387472D+03 0.388128D-02 3 0.776119D-02 0.388128D-02 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414696D+03 0.285990D-01 0.667915D-02 2 0.285990D-01 0.414924D+03 0.177594D-02 3 0.667915D-02 0.177594D-02 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467008D+03 0.399984D-01-0.144490D+00 2 0.399984D-01 0.467327D+03-0.222568D+00 3-0.144490D+00-0.222568D+00 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739565D+03-0.989084D+00-0.306395D+02 2-0.989084D+00 0.729877D+03-0.363255D+02 3-0.306395D+02-0.363255D+02-0.189955D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.312405D+03 0.134370D+02-0.318352D+00 2 0.134370D+02 0.423091D+03-0.622283D-02 3-0.318352D+00-0.622283D-02-0.680050D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153180D+05 0.471769D+02 0.321112D+02 2 0.471769D+02 0.156701D+05 0.621408D+01 3 0.321112D+02 0.621408D+01 0.419825D+04 Leave Link 1002 at Sat Aug 2 20:11:37 2008, MaxMem= 1009254400 cpu: 44104.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37753 -0.37260 -0.37256 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36908 -0.36906 -0.36080 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35652 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34504 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24060 0.25175 0.26070 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29259 0.29273 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56135 0.56146 0.57383 0.57409 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65532 0.65558 0.65635 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73996 0.78379 0.84194 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87843 0.88937 0.90136 0.90151 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98945 0.98957 1.02392 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04500 1.08240 1.08575 Alpha virt. eigenvalues -- 1.08591 1.10375 1.10400 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80969 Alpha virt. eigenvalues -- 1.80982 2.80560 2.80582 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003163 -0.003175 -0.003227 0.080672 2 Ag -0.005371 18.912667 0.080632 0.080588 0.080738 -0.003249 3 Ag -0.003163 0.080632 18.607784 0.011266 0.048181 0.011462 4 Ag -0.003175 0.080588 0.011266 18.607676 0.048090 0.064616 5 Ag -0.003227 0.080738 0.048181 0.048090 18.608547 0.064941 6 Ag 0.080672 -0.003249 0.011462 0.064616 0.064941 18.608245 7 Ag 0.080602 -0.003210 0.064469 0.011455 0.064820 0.047946 8 Ag 0.080609 -0.003215 0.064545 0.011460 0.011512 0.011553 9 Ag 0.080611 -0.003206 0.011443 0.064480 0.011480 0.048307 10 Ag -0.003246 0.080740 0.048139 0.048162 0.011640 0.011505 7 8 9 10 1 Ag 0.080602 0.080609 0.080611 -0.003246 2 Ag -0.003210 -0.003215 -0.003206 0.080740 3 Ag 0.064469 0.064545 0.011443 0.048139 4 Ag 0.011455 0.011460 0.064480 0.048162 5 Ag 0.064820 0.011512 0.011480 0.011640 6 Ag 0.047946 0.011553 0.048307 0.011505 7 Ag 18.608090 0.048156 0.011460 0.011506 8 Ag 0.048156 18.608305 0.047917 0.064932 9 Ag 0.011460 0.047917 18.608029 0.064853 10 Ag 0.011506 0.064932 0.064853 18.608577 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055243 4 Ag 0.055382 5 Ag 0.053278 6 Ag 0.054004 7 Ag 0.054706 8 Ag 0.054226 9 Ag 0.054625 10 Ag 0.053192 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055243 4 Ag 0.055382 5 Ag 0.053278 6 Ag 0.054004 7 Ag 0.054706 8 Ag 0.054226 9 Ag 0.054625 10 Ag 0.053192 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0003 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6557 YY= -194.6241 ZZ= -206.1154 XY= 0.0041 XZ= 0.0016 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8094 YY= 3.8410 ZZ= -7.6503 XY= 0.0041 XZ= 0.0016 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0340 YYY= 0.0437 ZZZ= -1991.3290 XYY= 0.0120 XXY= 0.0108 XXZ= -626.9020 XZZ= 0.0245 YZZ= 0.0313 YYZ= -626.7568 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5288 YYYY= -2146.6692 ZZZZ=-17541.8603 XXXY= -0.1209 XXXZ= 0.1166 YYYX= -0.1133 YYYZ= 0.1085 ZZZX= 0.1835 ZZZY= 0.1863 XXYY= -715.2056 XXZZ= -3117.8451 YYZZ= -3117.5156 XXYZ= 0.0245 YYXZ= 0.0502 ZZXY= -0.0223 N-N= 2.451771885383D+03 E-N=-8.035082862948D+03 KE= 5.398934708256D+02 Exact polarizability: 348.595 0.019 348.748 0.007 0.004 563.949 Approx polarizability: 935.727 0.059 936.217 0.043 0.0341491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 20:12:01 2008, MaxMem= 1009254400 cpu: 9.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 2. Leave Link 106 at Sat Aug 2 20:12:27 2008, MaxMem= 1009254400 cpu: 9.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744355013 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 20:12:55 2008, MaxMem= 1009254400 cpu: 3.0 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 20:13:21 2008, MaxMem= 1009254400 cpu: 47.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 20:13:44 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 20:14:00 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691804227 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691804227 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808841 Delta-E= -0.000000046140 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808841 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.61D-08 OVMax= 3.86D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808933 Delta-E= -0.000000000921 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808933 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.455D+00 0.553D+00 Coeff: -0.883D-02 0.455D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.12D-05 DE=-9.21D-10 OVMax= 3.43D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691809106 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691809106 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.86D-06 DE=-1.72D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691809176 Delta-E= -0.000000000696 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691809176 IErMin= 5 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.597D+00 Coeff: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.82D-06 DE=-6.96D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691809175 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691809176 IErMin= 6 ErrMin= 7.96D-08 ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03-0.189D-01 0.901D-02 0.452D-01 0.362D+00 0.603D+00 Coeff: -0.280D-03-0.189D-01 0.901D-02 0.452D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE= 7.73D-12 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691809178 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691809178 IErMin= 7 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.671D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.12D-07 DE=-3.68D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691809178 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691809178 IErMin= 8 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 4.41D-14 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.705D-02-0.866D-02-0.750D-02-0.476D-02 0.317D-01 Coeff-Com: 0.284D+00 0.712D+00 Coeff: 0.249D-03-0.705D-02-0.866D-02-0.750D-02-0.476D-02 0.317D-01 Coeff: 0.284D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=2.07D-07 DE= 1.36D-12 OVMax= 8.50D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.5840D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935438575D+02 PE=-8.035286894646D+03 EE= 3.585471997195D+03 Leave Link 502 at Sat Aug 2 20:16:59 2008, MaxMem= 1009254400 cpu: 592.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54212546D-01 Leave Link 801 at Sat Aug 2 20:17:23 2008, MaxMem= 1009254400 cpu: 8.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.85D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.43D+02 Max=1.51D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.71D+02 Max=7.09D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+03 Max=1.26D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.14D+03 Max=2.26D+05 LinEq1: Iter= 8 NonCon= 21 RMS=4.30D+03 Max=4.59D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.13D+04 Max=8.68D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.39D+03 Max=3.57D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.51D+04 Max=1.25D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.57D+04 Max=4.32D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.63D+05 Max=1.45D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.54D+05 Max=2.58D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.37D+05 Max=5.58D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.56D+06 Max=1.29D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.27D+06 Max=3.21D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.45D+06 Max=1.01D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.67D+06 Max=8.20D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.89D+06 Max=1.57D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.22D+06 Max=1.34D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.64D+06 Max=1.29D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.92D+06 Max=2.38D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.04D+06 Max=4.27D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.00D+06 Max=4.25D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.12D+06 Max=9.96D+07 LinEq1: Iter= 27 NonCon= 18 RMS=8.78D+05 Max=7.58D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.47D+06 Max=1.15D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.91D+06 Max=1.32D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.20D+06 Max=4.65D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.81D+06 Max=9.07D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.24D+06 Max=9.60D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.51D+05 Max=3.31D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.80D+05 Max=1.73D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.72D+05 Max=1.77D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.35D+05 Max=1.07D+07 LinEq1: Iter= 37 NonCon= 18 RMS=2.43D+05 Max=1.53D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.81D+05 Max=7.00D+06 LinEq1: Iter= 39 NonCon= 15 RMS=2.00D+05 Max=1.39D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.28D+05 Max=5.51D+06 LinEq1: Iter= 41 NonCon= 13 RMS=9.63D+04 Max=4.28D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.17D+04 Max=2.26D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.82D+04 Max=2.10D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.76D+04 Max=2.23D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.00D+04 Max=1.43D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.95D+04 Max=6.73D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.40D+03 Max=4.20D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.86D+03 Max=1.98D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.88D+03 Max=1.60D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.48D+03 Max=4.90D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.10D+02 Max=3.75D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.80D+02 Max=2.23D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.05D+02 Max=1.55D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.19D+02 Max=5.65D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.14D+01 Max=4.16D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.41D+01 Max=2.08D+03 LinEq1: Iter= 57 NonCon= 9 RMS=2.59D+01 Max=1.15D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.23D+01 Max=5.38D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.84D+00 Max=2.01D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.01D+00 Max=7.69D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.55D-01 Max=4.20D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.89D-01 Max=4.15D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.12D-01 Max=1.48D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.74D-02 Max=2.12D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.91D-02 Max=1.05D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.12D-03 Max=2.41D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.47D-03 Max=1.02D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.35D-03 Max=5.19D-02 LinEq1: Iter= 69 NonCon= 6 RMS=5.99D-04 Max=2.06D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.87D-04 Max=9.37D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.99D-05 Max=4.35D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.65D-05 Max=1.20D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.54D-06 Max=2.82D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.54D-06 Max=1.17D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.26D-07 Max=4.74D-05 LinEq1: Iter= 76 NonCon= 3 RMS=4.35D-07 Max=2.30D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.60D-07 Max=8.31D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.68D-08 Max=1.67D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.80D-08 Max=8.13D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.20D-09 Max=3.39D-07 LinEq1: Iter= 81 NonCon= 2 RMS=2.60D-09 Max=1.13D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.10D-10 Max=4.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348574D+03 2 0.152786D-02 0.348720D+03 3 -0.648589D-02 -0.109034D-01 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387251D+03 2 0.206546D-02 0.387437D+03 3 -0.874192D-02 -0.147283D-01 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414662D+03 2 0.293326D-02 0.414883D+03 3 -0.109102D-01 -0.179268D-01 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466961D+03 2 0.722280D-02 0.467270D+03 3 -0.210525D-01 0.431816D-02 0.228946D+04 Isotropic polarizability for W= 0.088645 1074.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737871D+03 2 -0.910610D+00 0.730399D+03 3 0.141449D+02 0.251992D+02 -0.197038D+06 Isotropic polarizability for W= 0.123144 -65190.04 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306662D+03 2 0.608499D+01 0.412377D+03 3 -0.304118D+00 -0.175907D+00 -0.680001D+03 Isotropic polarizability for W= 0.140195 13.01 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152224D+05 2 -0.305132D+02 0.155774D+05 3 0.142235D+02 0.979562D+01 0.424691D+04 Isotropic polarizability for W= 0.154452 11682.23 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348574D+03 0.152786D-02-0.648589D-02 2 0.152786D-02 0.348720D+03-0.109034D-01 3-0.648589D-02-0.109034D-01 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387251D+03 0.206546D-02-0.874192D-02 2 0.206546D-02 0.387437D+03-0.147283D-01 3-0.874192D-02-0.147283D-01 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414662D+03 0.293326D-02-0.109102D-01 2 0.293326D-02 0.414883D+03-0.179268D-01 3-0.109102D-01-0.179268D-01 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466961D+03 0.722280D-02-0.210525D-01 2 0.722280D-02 0.467270D+03 0.431816D-02 3-0.210525D-01 0.431816D-02 0.228946D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737871D+03-0.910610D+00 0.141449D+02 2-0.910610D+00 0.730399D+03 0.251992D+02 3 0.141449D+02 0.251992D+02-0.197038D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306662D+03 0.608499D+01-0.304118D+00 2 0.608499D+01 0.412377D+03-0.175907D+00 3-0.304118D+00-0.175907D+00-0.680001D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152224D+05-0.305132D+02 0.142235D+02 2-0.305132D+02 0.155774D+05 0.979562D+01 3 0.142235D+02 0.979562D+01 0.424691D+04 Leave Link 1002 at Sat Aug 2 23:52:18 2008, MaxMem= 1009254400 cpu: 47189.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23570 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34136 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29277 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55374 0.55376 Alpha virt. eigenvalues -- 0.56136 0.56148 0.57385 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65560 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65907 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71194 0.73423 0.73429 0.73988 Alpha virt. eigenvalues -- 0.73994 0.78381 0.84198 0.84217 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88941 0.90138 0.90155 0.93189 Alpha virt. eigenvalues -- 0.93195 0.93203 0.98951 0.98960 1.02390 Alpha virt. eigenvalues -- 1.02420 1.04488 1.04500 1.08246 1.08581 Alpha virt. eigenvalues -- 1.08602 1.10351 1.10395 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56132 1.67336 1.80966 Alpha virt. eigenvalues -- 1.81024 2.80533 2.80624 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913179 -0.005372 -0.003168 -0.003142 -0.003240 0.080636 2 Ag -0.005372 18.912620 0.080599 0.080665 0.080790 -0.003205 3 Ag -0.003168 0.080599 18.607733 0.011270 0.048182 0.011471 4 Ag -0.003142 0.080665 0.011270 18.607804 0.048095 0.064387 5 Ag -0.003240 0.080790 0.048182 0.048095 18.608641 0.064790 6 Ag 0.080636 -0.003205 0.011471 0.064387 0.064790 18.608409 7 Ag 0.080659 -0.003220 0.064472 0.011479 0.064828 0.047982 8 Ag 0.080580 -0.003230 0.064512 0.011474 0.011528 0.011507 9 Ag 0.080661 -0.003225 0.011457 0.064434 0.011534 0.048209 10 Ag -0.003259 0.080722 0.048157 0.048170 0.011628 0.011524 7 8 9 10 1 Ag 0.080659 0.080580 0.080661 -0.003259 2 Ag -0.003220 -0.003230 -0.003225 0.080722 3 Ag 0.064472 0.064512 0.011457 0.048157 4 Ag 0.011479 0.011474 0.064434 0.048170 5 Ag 0.064828 0.011528 0.011534 0.011628 6 Ag 0.047982 0.011507 0.048209 0.011524 7 Ag 18.608183 0.048172 0.011485 0.011510 8 Ag 0.048172 18.608198 0.047962 0.064903 9 Ag 0.011485 0.047962 18.608193 0.064870 10 Ag 0.011510 0.064903 0.064870 18.608555 Mulliken atomic charges: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055315 4 Ag 0.055362 5 Ag 0.053225 6 Ag 0.054291 7 Ag 0.054450 8 Ag 0.054394 9 Ag 0.054420 10 Ag 0.053220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055315 4 Ag 0.055362 5 Ag 0.053225 6 Ag 0.054291 7 Ag 0.054450 8 Ag 0.054394 9 Ag 0.054420 10 Ag 0.053220 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6562 YY= -194.6251 ZZ= -206.1151 XY= -0.0008 XZ= 0.0021 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8093 YY= 3.8404 ZZ= -7.6497 XY= -0.0008 XZ= 0.0021 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= -0.0142 ZZZ= -1991.3963 XYY= 0.0153 XXY= -0.0025 XXZ= -626.9175 XZZ= 0.0277 YZZ= 0.0015 YYZ= -626.7772 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5263 YYYY= -2146.3342 ZZZZ=-17542.4073 XXXY= -0.0656 XXXZ= 0.2095 YYYX= -0.0660 YYYZ= 0.0485 ZZZX= 0.3100 ZZZY= 0.1075 XXYY= -715.1561 XXZZ= -3117.8943 YYZZ= -3117.5511 XXYZ= 0.0203 YYXZ= 0.0716 ZZXY= -0.0344 N-N= 2.451874435501D+03 E-N=-8.035286898277D+03 KE= 5.398935438575D+02 Exact polarizability: 348.574 0.002 348.720 -0.006 -0.011 563.924 Approx polarizability: 935.679 -0.018 936.130 -0.007 -0.0271491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 2 23:52:50 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=3 IStep= 1. Leave Link 106 at Sat Aug 2 23:53:46 2008, MaxMem= 1009254400 cpu: 125.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931817324 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Aug 2 23:54:05 2008, MaxMem= 1009254400 cpu: 1.1 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sat Aug 2 23:54:39 2008, MaxMem= 1009254400 cpu: 53.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Aug 2 23:54:56 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Aug 2 23:55:11 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821100 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821100 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691825719 Delta-E= -0.000000046186 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691825719 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.75D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691825803 Delta-E= -0.000000000841 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691825803 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-02 0.455D+00 0.553D+00 Coeff: -0.885D-02 0.455D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.12D-05 DE=-8.41D-10 OVMax= 3.38D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691825973 Delta-E= -0.000000001699 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691825973 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.89D-06 DE=-1.70D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826048 Delta-E= -0.000000000754 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826048 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.678D-01 0.145D+00 0.193D+00 0.598D+00 Coeff: -0.361D-02 0.678D-01 0.145D+00 0.193D+00 0.598D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-7.54D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826049 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691826049 IErMin= 6 ErrMin= 8.81D-08 ErrMax= 8.81D-08 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.190D-01 0.896D-02 0.451D-01 0.362D+00 0.603D+00 Coeff: -0.276D-03-0.190D-01 0.896D-02 0.451D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-1.05D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826048 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691826049 IErMin= 7 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.254D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff-Com: 0.718D+00 Coeff: 0.671D-03-0.254D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff: 0.718D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.08D-07 DE= 9.09D-12 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826052 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691826052 IErMin= 8 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 4.71D-14 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.749D-02-0.911D-02-0.769D-02-0.358D-02 0.371D-01 Coeff-Com: 0.294D+00 0.696D+00 Coeff: 0.261D-03-0.749D-02-0.911D-02-0.769D-02-0.358D-02 0.371D-01 Coeff: 0.294D+00 0.696D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=2.16D-07 DE=-3.73D-11 OVMax= 8.45D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5955D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934704258D+02 PE=-8.035125210888D+03 EE= 3.585391640469D+03 Leave Link 502 at Sat Aug 2 23:58:21 2008, MaxMem= 1009254400 cpu: 613.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54198449D-01 Leave Link 801 at Sat Aug 2 23:58:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.78D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.16D+02 Max=1.23D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+02 Max=6.23D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.44D+03 Max=1.32D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+03 Max=2.20D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.71D+03 Max=2.41D+05 LinEq1: Iter= 9 NonCon= 21 RMS=8.69D+03 Max=8.29D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.34D+03 Max=4.15D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.30D+03 Max=9.26D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.60D+04 Max=1.58D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.17D+04 Max=2.94D+06 LinEq1: Iter= 14 NonCon= 21 RMS=9.13D+04 Max=6.29D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.31D+05 Max=1.98D+07 LinEq1: Iter= 16 NonCon= 21 RMS=4.83D+05 Max=3.03D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.69D+06 Max=1.60D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.13D+06 Max=1.05D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.69D+06 Max=9.77D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.26D+06 Max=2.47D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.40D+06 Max=1.34D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.68D+06 Max=1.46D+08 LinEq1: Iter= 23 NonCon= 21 RMS=3.48D+06 Max=3.26D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.57D+06 Max=4.26D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.52D+06 Max=2.12D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.98D+06 Max=1.27D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.08D+06 Max=6.16D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.49D+06 Max=1.01D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.14D+06 Max=1.69D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.86D+06 Max=1.47D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.32D+06 Max=1.05D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.06D+06 Max=7.53D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.52D+05 Max=4.31D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.93D+05 Max=2.13D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.66D+05 Max=1.93D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.03D+05 Max=1.55D+07 LinEq1: Iter= 37 NonCon= 16 RMS=3.21D+05 Max=1.94D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.81D+05 Max=1.70D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.35D+05 Max=1.17D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.39D+05 Max=5.38D+06 LinEq1: Iter= 41 NonCon= 13 RMS=1.39D+05 Max=7.45D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.59D+04 Max=2.48D+06 LinEq1: Iter= 43 NonCon= 12 RMS=6.07D+04 Max=2.92D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.72D+04 Max=1.93D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.61D+04 Max=1.91D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.56D+04 Max=1.06D+06 LinEq1: Iter= 47 NonCon= 9 RMS=1.09D+04 Max=4.60D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.88D+03 Max=1.35D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.78D+03 Max=1.13D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.53D+03 Max=5.31D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.29D+02 Max=3.78D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.63D+02 Max=2.10D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.52D+02 Max=1.68D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.97D+02 Max=9.00D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.18D+01 Max=5.19D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.90D+01 Max=2.93D+03 LinEq1: Iter= 57 NonCon= 9 RMS=3.14D+01 Max=1.04D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.59D+01 Max=6.61D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.27D+00 Max=1.92D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.07D+00 Max=7.52D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.32D-01 Max=3.90D+01 LinEq1: Iter= 62 NonCon= 6 RMS=5.14D-01 Max=4.29D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.25D-01 Max=1.54D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.90D-02 Max=2.61D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.10D-02 Max=1.17D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.96D-03 Max=3.03D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.00D-03 Max=1.07D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.23D-03 Max=5.16D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.14D-04 Max=2.68D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.22D-04 Max=9.60D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.73D-05 Max=3.67D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.81D-05 Max=1.04D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.83D-06 Max=3.28D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.61D-06 Max=1.15D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.96D-07 Max=5.28D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.89D-07 Max=1.98D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.28D-07 Max=6.40D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.72D-08 Max=2.58D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.13D-08 Max=7.21D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.61D-09 Max=2.75D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.25D-09 Max=1.72D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.09D-09 Max=4.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348593D+03 2 0.136336D-01 0.348739D+03 3 0.657307D-02 0.213348D-02 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387276D+03 2 0.172876D-01 0.387462D+03 3 0.747407D-02 0.153283D-02 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414693D+03 2 0.200963D-01 0.414914D+03 3 0.652903D-02 -0.469994D-03 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467006D+03 2 0.254045D-01 0.467315D+03 3 -0.170290D+00 -0.144509D+00 0.230453D+04 Isotropic polarizability for W= 0.088645 1079.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739250D+03 2 0.397476D-01 0.731493D+03 3 -0.430616D+02 -0.256236D+02 -0.185336D+06 Isotropic polarizability for W= 0.123144 -61288.56 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303348D+03 2 0.545670D+01 0.409806D+03 3 0.340724D+00 0.390982D+00 -0.680395D+03 Isotropic polarizability for W= 0.140195 10.92 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153171D+05 2 0.642362D+02 0.156766D+05 3 -0.693405D+01 -0.116330D+02 0.407662D+04 Isotropic polarizability for W= 0.154452 11690.12 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348593D+03 0.136336D-01 0.657307D-02 2 0.136336D-01 0.348739D+03 0.213348D-02 3 0.657307D-02 0.213348D-02 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387276D+03 0.172876D-01 0.747407D-02 2 0.172876D-01 0.387462D+03 0.153283D-02 3 0.747407D-02 0.153283D-02 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414693D+03 0.200963D-01 0.652903D-02 2 0.200963D-01 0.414914D+03-0.469994D-03 3 0.652903D-02-0.469994D-03 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467006D+03 0.254045D-01-0.170290D+00 2 0.254045D-01 0.467315D+03-0.144509D+00 3-0.170290D+00-0.144509D+00 0.230453D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739250D+03 0.397476D-01-0.430616D+02 2 0.397476D-01 0.731493D+03-0.256236D+02 3-0.430616D+02-0.256236D+02-0.185336D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303348D+03 0.545670D+01 0.340724D+00 2 0.545670D+01 0.409806D+03 0.390982D+00 3 0.340724D+00 0.390982D+00-0.680395D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153171D+05 0.642362D+02-0.693405D+01 2 0.642362D+02 0.156766D+05-0.116330D+02 3-0.693405D+01-0.116330D+02 0.407662D+04 Leave Link 1002 at Sun Aug 3 05:44:34 2008, MaxMem= 1009254400 cpu: 70593.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23573 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34138 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26074 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29257 0.29273 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56146 0.57384 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65556 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71187 0.71190 0.73424 0.73433 0.73994 Alpha virt. eigenvalues -- 0.73999 0.78378 0.84196 0.84215 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90134 0.90152 0.93186 Alpha virt. eigenvalues -- 0.93193 0.93208 0.98945 0.98954 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04489 1.04501 1.08233 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10381 1.10428 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80916 Alpha virt. eigenvalues -- 1.80977 2.80498 2.80596 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913245 -0.005374 -0.003136 -0.003151 -0.003249 0.080625 2 Ag -0.005374 18.912678 0.080650 0.080558 0.080683 -0.003246 3 Ag -0.003136 0.080650 18.607730 0.011272 0.048151 0.011453 4 Ag -0.003151 0.080558 0.011272 18.607662 0.048169 0.064646 5 Ag -0.003249 0.080683 0.048151 0.048169 18.608499 0.065048 6 Ag 0.080625 -0.003246 0.011453 0.064646 0.065048 18.608090 7 Ag 0.080564 -0.003204 0.064487 0.011428 0.064911 0.047929 8 Ag 0.080647 -0.003217 0.064528 0.011444 0.011498 0.011538 9 Ag 0.080565 -0.003210 0.011454 0.064518 0.011482 0.048156 10 Ag -0.003226 0.080773 0.048119 0.048139 0.011631 0.011506 7 8 9 10 1 Ag 0.080564 0.080647 0.080565 -0.003226 2 Ag -0.003204 -0.003217 -0.003210 0.080773 3 Ag 0.064487 0.064528 0.011454 0.048119 4 Ag 0.011428 0.011444 0.064518 0.048139 5 Ag 0.064911 0.011498 0.011482 0.011631 6 Ag 0.047929 0.011538 0.048156 0.011506 7 Ag 18.608129 0.048168 0.011484 0.011506 8 Ag 0.048168 18.608322 0.047958 0.064919 9 Ag 0.011484 0.047958 18.608139 0.064885 10 Ag 0.011506 0.064919 0.064885 18.608552 Mulliken atomic charges: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055292 4 Ag 0.055316 5 Ag 0.053179 6 Ag 0.054256 7 Ag 0.054598 8 Ag 0.054194 9 Ag 0.054568 10 Ag 0.053196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055292 4 Ag 0.055316 5 Ag 0.053179 6 Ag 0.054256 7 Ag 0.054598 8 Ag 0.054194 9 Ag 0.054568 10 Ag 0.053196 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6573 YY= -194.6262 ZZ= -206.1148 XY= 0.0039 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8088 YY= 3.8399 ZZ= -7.6487 XY= 0.0039 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0393 YYY= -0.0162 ZZZ= -1991.2614 XYY= 0.0094 XXY= -0.0084 XXZ= -626.8830 XZZ= 0.0141 YZZ= -0.0119 YYZ= -626.7428 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5425 YYYY= -2146.3504 ZZZZ=-17541.3111 XXXY= -0.0337 XXXZ= 0.0443 YYYX= -0.0340 YYYZ= -0.1164 ZZZX= 0.0160 ZZZY= -0.1862 XXYY= -715.1621 XXZZ= -3117.7441 YYZZ= -3117.4011 XXYZ= -0.0456 YYXZ= 0.0058 ZZXY= 0.0128 N-N= 2.451793181732D+03 E-N=-8.035125207440D+03 KE= 5.398934704258D+02 Exact polarizability: 348.593 0.014 348.739 0.007 0.002 563.957 Approx polarizability: 935.719 0.062 936.171 0.022 0.0021491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Aug 3 05:45:02 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=3 IStep= 2. Leave Link 106 at Sun Aug 3 05:45:30 2008, MaxMem= 1009254400 cpu: 9.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718708297 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Aug 3 05:45:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sun Aug 3 05:46:58 2008, MaxMem= 1009254400 cpu: 108.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 3 05:47:19 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Aug 3 05:47:52 2008, MaxMem= 1009254400 cpu: 55.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691810970 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691810970 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814725 Delta-E= -0.000000037555 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814725 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814805 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814805 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.47D-05 DE=-8.02D-10 OVMax= 2.96D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691815005 Delta-E= -0.000000002000 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691815005 IErMin= 4 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.92D-06 DE=-2.00D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691815042 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691815042 IErMin= 5 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.823D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.429D-02 0.823D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.60D-06 DE=-3.62D-10 OVMax= 3.98D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691815047 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 8.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691815047 IErMin= 6 ErrMin= 8.60D-08 ErrMax= 8.60D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.688D-02 0.853D-02 0.685D-01 0.359D+00 0.571D+00 Coeff: -0.528D-03-0.688D-02 0.853D-02 0.685D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.39D-07 DE=-5.32D-11 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691815049 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691815049 IErMin= 7 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.153D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.153D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.44D-07 DE=-2.32D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691815048 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691815049 IErMin= 8 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.140D-03 0.406D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.140D-03 0.406D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.52D-07 DE= 1.55D-11 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5122D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708325D+02 PE=-8.035082834701D+03 EE= 3.585370574888D+03 Leave Link 502 at Sun Aug 3 05:52:20 2008, MaxMem= 1009254400 cpu: 773.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207520D-01 Leave Link 801 at Sun Aug 3 05:52:59 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.26D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.56D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.33D+01 Max=2.81D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.46D+01 Max=1.14D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.04D+02 Max=1.25D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.69D+03 Max=1.82D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D+03 Max=1.31D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.51D+03 Max=1.29D+05 LinEq1: Iter= 10 NonCon= 21 RMS=4.75D+03 Max=4.08D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.16D+03 Max=7.62D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.51D+04 Max=9.60D+05 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D+04 Max=2.16D+06 LinEq1: Iter= 14 NonCon= 21 RMS=7.00D+04 Max=4.98D+06 LinEq1: Iter= 15 NonCon= 21 RMS=1.87D+05 Max=1.48D+07 LinEq1: Iter= 16 NonCon= 21 RMS=5.02D+05 Max=4.70D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.76D+06 Max=1.82D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=1.55D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.69D+06 Max=2.70D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.11D+06 Max=2.83D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.63D+06 Max=1.31D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.95D+06 Max=2.26D+08 LinEq1: Iter= 23 NonCon= 21 RMS=3.54D+06 Max=3.14D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.39D+06 Max=4.53D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.33D+06 Max=2.80D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.07D+06 Max=1.10D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.35D+06 Max=1.35D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.67D+06 Max=1.57D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.44D+06 Max=1.38D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.77D+06 Max=9.82D+07 LinEq1: Iter= 31 NonCon= 18 RMS=2.03D+06 Max=1.22D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.06D+06 Max=6.29D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.89D+05 Max=4.67D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.95D+05 Max=2.17D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.15D+05 Max=1.52D+07 LinEq1: Iter= 36 NonCon= 18 RMS=1.88D+05 Max=1.21D+07 LinEq1: Iter= 37 NonCon= 17 RMS=1.62D+05 Max=8.07D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.32D+05 Max=7.41D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.26D+05 Max=5.09D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.19D+04 Max=4.17D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.70D+04 Max=6.33D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.43D+04 Max=2.61D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.78D+04 Max=1.97D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.57D+04 Max=7.99D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.50D+04 Max=7.60D+05 LinEq1: Iter= 46 NonCon= 9 RMS=8.40D+03 Max=4.09D+05 LinEq1: Iter= 47 NonCon= 9 RMS=6.33D+03 Max=2.21D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.40D+03 Max=1.51D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.46D+03 Max=5.80D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.16D+03 Max=4.98D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.11D+02 Max=3.23D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.74D+02 Max=1.71D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.15D+02 Max=1.32D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.97D+02 Max=1.12D+04 LinEq1: Iter= 55 NonCon= 9 RMS=8.91D+01 Max=3.89D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.95D+01 Max=2.38D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.20D+01 Max=9.03D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.20D+00 Max=3.27D+02 LinEq1: Iter= 59 NonCon= 9 RMS=3.94D+00 Max=1.84D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.51D+00 Max=6.25D+01 LinEq1: Iter= 61 NonCon= 6 RMS=7.52D-01 Max=5.03D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.11D-01 Max=1.60D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.53D-01 Max=8.13D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.90D-02 Max=2.88D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.96D-02 Max=8.68D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.99D-03 Max=3.35D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.15D-03 Max=1.34D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.30D-04 Max=4.69D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.85D-04 Max=1.67D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.93D-04 Max=9.38D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.55D-05 Max=3.00D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.17D-05 Max=9.64D-04 LinEq1: Iter= 73 NonCon= 3 RMS=7.52D-06 Max=2.94D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.41D-06 Max=1.06D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.49D-07 Max=4.44D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.62D-07 Max=1.43D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.23D-07 Max=5.67D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.58D-08 Max=1.81D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.82D-08 Max=6.08D-07 LinEq1: Iter= 80 NonCon= 3 RMS=8.60D-09 Max=3.08D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.74D-09 Max=1.26D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.11D-09 Max=4.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348602D+03 2 -0.380167D-02 0.348741D+03 3 -0.816026D-02 0.236381D-02 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387286D+03 2 -0.480686D-02 0.387465D+03 3 -0.111295D-01 0.179643D-02 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414703D+03 2 -0.561571D-02 0.414916D+03 3 -0.131891D-01 -0.328762D-03 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467017D+03 2 -0.742539D-02 0.467317D+03 3 0.569181D-01 -0.118317D+00 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737201D+03 2 0.107145D+00 0.731720D+03 3 0.267019D+02 -0.163861D+02 -0.189914D+06 Isotropic polarizability for W= 0.123144 -62815.16 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.320551D+03 2 -0.192750D+01 0.416887D+03 3 0.138421D+00 -0.184209D+00 -0.680048D+03 Isotropic polarizability for W= 0.140195 19.13 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153109D+05 2 -0.139519D+02 0.156772D+05 3 -0.356198D+01 0.281894D+02 0.419840D+04 Isotropic polarizability for W= 0.154452 11728.86 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348602D+03-0.380167D-02-0.816026D-02 2-0.380167D-02 0.348741D+03 0.236381D-02 3-0.816026D-02 0.236381D-02 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387286D+03-0.480686D-02-0.111295D-01 2-0.480686D-02 0.387465D+03 0.179643D-02 3-0.111295D-01 0.179643D-02 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414703D+03-0.561571D-02-0.131891D-01 2-0.561571D-02 0.414916D+03-0.328762D-03 3-0.131891D-01-0.328762D-03 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467017D+03-0.742539D-02 0.569181D-01 2-0.742539D-02 0.467317D+03-0.118317D+00 3 0.569181D-01-0.118317D+00 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737201D+03 0.107145D+00 0.267019D+02 2 0.107145D+00 0.731720D+03-0.163861D+02 3 0.267019D+02-0.163861D+02-0.189914D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.320551D+03-0.192750D+01 0.138421D+00 2-0.192750D+01 0.416887D+03-0.184209D+00 3 0.138421D+00-0.184209D+00-0.680048D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153109D+05-0.139519D+02-0.356198D+01 2-0.139519D+02 0.156772D+05 0.281894D+02 3-0.356198D+01 0.281894D+02 0.419840D+04 Leave Link 1002 at Sun Aug 3 14:55:02 2008, MaxMem= 1009254400 cpu: 105963.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37259 -0.37257 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36907 -0.36907 -0.36078 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34780 -0.34505 -0.34502 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26073 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29274 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57384 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65536 0.65553 0.65637 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73991 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84197 0.84213 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90133 0.90154 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98948 0.98954 1.02391 Alpha virt. eigenvalues -- 1.02420 1.04488 1.04500 1.08241 1.08575 Alpha virt. eigenvalues -- 1.08590 1.10359 1.10415 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80929 Alpha virt. eigenvalues -- 1.81022 2.80496 2.80646 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003134 -0.003150 -0.003273 0.080629 2 Ag -0.005371 18.912667 0.080626 0.080605 0.080713 -0.003213 3 Ag -0.003134 0.080626 18.607709 0.011281 0.048123 0.011434 4 Ag -0.003150 0.080605 0.011281 18.607756 0.048140 0.064493 5 Ag -0.003273 0.080713 0.048123 0.048140 18.608513 0.064923 6 Ag 0.080629 -0.003213 0.011434 0.064493 0.064923 18.608112 7 Ag 0.080653 -0.003236 0.064501 0.011443 0.064969 0.048080 8 Ag 0.080604 -0.003221 0.064471 0.011457 0.011514 0.011498 9 Ag 0.080609 -0.003209 0.011455 0.064497 0.011509 0.048139 10 Ag -0.003254 0.080754 0.048153 0.048155 0.011624 0.011502 7 8 9 10 1 Ag 0.080653 0.080604 0.080609 -0.003254 2 Ag -0.003236 -0.003221 -0.003209 0.080754 3 Ag 0.064501 0.064471 0.011455 0.048153 4 Ag 0.011443 0.011457 0.064497 0.048155 5 Ag 0.064969 0.011514 0.011509 0.011624 6 Ag 0.048080 0.011498 0.048139 0.011502 7 Ag 18.608153 0.048161 0.011515 0.011508 8 Ag 0.048161 18.608194 0.047946 0.064901 9 Ag 0.011515 0.047946 18.608211 0.064902 10 Ag 0.011508 0.064901 0.064902 18.608607 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055380 4 Ag 0.055323 5 Ag 0.053245 6 Ag 0.054405 7 Ag 0.054253 8 Ag 0.054475 9 Ag 0.054426 10 Ag 0.053148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055380 4 Ag 0.055323 5 Ag 0.053245 6 Ag 0.054405 7 Ag 0.054253 8 Ag 0.054475 9 Ag 0.054426 10 Ag 0.053148 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6552 YY= -194.6247 ZZ= -206.1154 XY= -0.0010 XZ= -0.0012 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8099 YY= 3.8404 ZZ= -7.6503 XY= -0.0010 XZ= -0.0012 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0186 YYY= -0.0215 ZZZ= -1991.3290 XYY= -0.0040 XXY= -0.0058 XXZ= -626.8971 XZZ= -0.0156 YZZ= -0.0016 YYZ= -626.7618 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.8612 YYYY= -2146.3367 ZZZZ=-17541.8610 XXXY= 0.0136 XXXZ= -0.0156 YYYX= 0.0212 YYYZ= -0.0442 ZZZX= -0.0623 ZZZY= -0.0189 XXYY= -715.2056 XXZZ= -3117.8586 YYZZ= -3117.5020 XXYZ= -0.0012 YYXZ= 0.0016 ZZXY= 0.0006 N-N= 2.451771870830D+03 E-N=-8.035082834228D+03 KE= 5.398934708325D+02 Exact polarizability: 348.602 -0.004 348.741 -0.008 0.002 563.949 Approx polarizability: 935.766 -0.015 936.179 -0.038 0.0231491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Aug 3 14:55:43 2008, MaxMem= 1009254400 cpu: 9.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 1. Leave Link 106 at Sun Aug 3 14:57:10 2008, MaxMem= 1009254400 cpu: 183.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957387016 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Aug 3 14:58:16 2008, MaxMem= 1009254400 cpu: 1.1 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Sun Aug 3 14:59:04 2008, MaxMem= 1009254400 cpu: 60.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 3 14:59:37 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Aug 3 15:00:38 2008, MaxMem= 1009254400 cpu: 80.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816588 DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816588 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820350 Delta-E= -0.000000037616 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820350 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.31D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820428 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820428 IErMin= 3 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=1.47D-05 DE=-7.87D-10 OVMax= 2.99D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820627 Delta-E= -0.000000001984 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820627 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.95D-06 DE=-1.98D-09 OVMax= 1.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820664 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820664 IErMin= 5 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.560D+00 Coeff: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.560D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.64D-06 DE=-3.76D-10 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820670 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820670 IErMin= 6 ErrMin= 9.15D-08 ErrMax= 9.15D-08 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-03-0.672D-02 0.874D-02 0.686D-01 0.359D+00 0.571D+00 Coeff: -0.535D-03-0.672D-02 0.874D-02 0.686D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.53D-07 DE=-5.73D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820668 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691820670 IErMin= 7 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.46D-07 DE= 2.36D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820673 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691820673 IErMin= 8 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.137D-03 0.408D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.137D-03 0.408D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.50D-07 DE=-5.23D-11 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5126D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433811D+02 PE=-8.035329255959D+03 EE= 3.585493055670D+03 Leave Link 502 at Sun Aug 3 15:05:38 2008, MaxMem= 1009254400 cpu: 892.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204689D-01 Leave Link 801 at Sun Aug 3 15:06:14 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.26D+01 Max=3.88D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.44D+01 Max=7.42D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.26D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.36D+01 Max=3.63D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.21D+02 Max=3.19D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.73D+02 Max=1.20D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.15D+03 Max=2.36D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.40D+03 Max=3.44D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.84D+03 Max=8.39D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.75D+03 Max=4.75D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.84D+04 Max=1.61D+06 LinEq1: Iter= 12 NonCon= 21 RMS=6.15D+04 Max=5.73D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.95D+05 Max=1.88D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.98D+05 Max=2.91D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.02D+05 Max=6.39D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.46D+06 Max=1.29D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.39D+06 Max=2.94D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.60D+06 Max=1.42D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.01D+06 Max=3.56D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.34D+06 Max=3.12D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.87D+06 Max=1.59D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.80D+06 Max=2.74D+08 LinEq1: Iter= 23 NonCon= 21 RMS=6.51D+06 Max=6.17D+08 LinEq1: Iter= 24 NonCon= 18 RMS=6.59D+06 Max=4.42D+08 LinEq1: Iter= 25 NonCon= 18 RMS=9.59D+06 Max=3.83D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.57D+06 Max=1.69D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.19D+06 Max=8.79D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.98D+06 Max=1.87D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.34D+06 Max=2.29D+08 LinEq1: Iter= 30 NonCon= 18 RMS=3.47D+06 Max=3.25D+08 LinEq1: Iter= 31 NonCon= 18 RMS=4.22D+06 Max=2.50D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.38D+06 Max=8.95D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.39D+05 Max=5.19D+07 LinEq1: Iter= 34 NonCon= 18 RMS=6.01D+05 Max=4.19D+07 LinEq1: Iter= 35 NonCon= 18 RMS=5.40D+05 Max=2.37D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.43D+05 Max=1.99D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.44D+05 Max=1.47D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.15D+05 Max=1.79D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.28D+05 Max=1.16D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.79D+05 Max=8.94D+06 LinEq1: Iter= 41 NonCon= 12 RMS=1.07D+05 Max=5.81D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.32D+04 Max=4.87D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.43D+04 Max=2.35D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.40D+04 Max=1.08D+06 LinEq1: Iter= 45 NonCon= 10 RMS=1.68D+04 Max=7.51D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.22D+04 Max=5.24D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.95D+03 Max=3.40D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.68D+03 Max=1.57D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.50D+03 Max=6.18D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.23D+03 Max=4.83D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.64D+02 Max=3.01D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.18D+02 Max=2.59D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.57D+02 Max=1.02D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.54D+02 Max=7.65D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.02D+02 Max=3.98D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.08D+01 Max=3.11D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.64D+01 Max=7.66D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.85D+00 Max=3.20D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.68D+00 Max=1.89D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.71D+00 Max=9.59D+01 LinEq1: Iter= 61 NonCon= 7 RMS=9.12D-01 Max=4.83D+01 LinEq1: Iter= 62 NonCon= 7 RMS=3.82D-01 Max=1.91D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.87D-01 Max=1.12D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.98D-02 Max=2.47D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.52D-02 Max=1.35D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.86D-03 Max=3.81D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.81D-03 Max=1.97D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.60D-03 Max=9.63D-02 LinEq1: Iter= 69 NonCon= 6 RMS=7.39D-04 Max=3.41D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.53D-04 Max=1.28D-02 LinEq1: Iter= 71 NonCon= 5 RMS=8.51D-05 Max=5.37D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.69D-05 Max=1.33D-03 LinEq1: Iter= 73 NonCon= 3 RMS=9.34D-06 Max=4.70D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.94D-06 Max=1.64D-04 LinEq1: Iter= 75 NonCon= 3 RMS=9.29D-07 Max=5.60D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.30D-07 Max=1.84D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.26D-07 Max=5.58D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.32D-08 Max=1.48D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.47D-08 Max=6.23D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.26D-09 Max=2.62D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.38D-09 Max=9.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348564D+03 2 0.189553D-01 0.348717D+03 3 0.823001D-02 -0.111417D-01 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387241D+03 2 0.241403D-01 0.387434D+03 3 0.983880D-02 -0.150025D-01 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414652D+03 2 0.285929D-01 0.414880D+03 3 0.878203D-02 -0.180685D-01 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466949D+03 2 0.400540D-01 0.467268D+03 3 -0.246679D+00 -0.213003D-01 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739947D+03 2 -0.988152D+00 0.730188D+03 3 -0.586807D+02 0.160219D+02 -0.192110D+06 Isotropic polarizability for W= 0.123144 -63546.63 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.288877D+03 2 0.138117D+02 0.405081D+03 3 -0.108853D+00 0.404276D+00 -0.680348D+03 Isotropic polarizability for W= 0.140195 4.54 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152283D+05 2 0.465262D+02 0.155768D+05 3 0.102622D+02 -0.296059D+02 0.412265D+04 Isotropic polarizability for W= 0.154452 11642.58 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348564D+03 0.189553D-01 0.823001D-02 2 0.189553D-01 0.348717D+03-0.111417D-01 3 0.823001D-02-0.111417D-01 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387241D+03 0.241403D-01 0.983880D-02 2 0.241403D-01 0.387434D+03-0.150025D-01 3 0.983880D-02-0.150025D-01 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414652D+03 0.285929D-01 0.878203D-02 2 0.285929D-01 0.414880D+03-0.180685D-01 3 0.878203D-02-0.180685D-01 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466949D+03 0.400540D-01-0.246679D+00 2 0.400540D-01 0.467268D+03-0.213003D-01 3-0.246679D+00-0.213003D-01 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739947D+03-0.988152D+00-0.586807D+02 2-0.988152D+00 0.730188D+03 0.160219D+02 3-0.586807D+02 0.160219D+02-0.192110D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.288877D+03 0.138117D+02-0.108853D+00 2 0.138117D+02 0.405081D+03 0.404276D+00 3-0.108853D+00 0.404276D+00-0.680348D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152283D+05 0.465262D+02 0.102622D+02 2 0.465262D+02 0.155768D+05-0.296059D+02 3 0.102622D+02-0.296059D+02 0.412265D+04 Leave Link 1002 at Tue Aug 5 13:02:52 2008, MaxMem= 1009254400 cpu: 504433.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37754 -0.37262 -0.37257 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36907 -0.36081 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21085 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15138 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20835 0.20838 0.24059 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26073 0.26079 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29275 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56137 0.56147 0.57385 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65535 0.65562 0.65641 0.65681 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71190 0.71192 0.73423 0.73432 0.73991 Alpha virt. eigenvalues -- 0.73998 0.78380 0.84197 0.84219 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90139 0.90154 0.93189 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98949 0.98960 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10378 1.10403 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56186 1.67324 1.80959 Alpha virt. eigenvalues -- 1.80971 2.80543 2.80565 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003169 -0.003143 -0.003216 0.080632 2 Ag -0.005375 18.912630 0.080623 0.080618 0.080760 -0.003238 3 Ag -0.003169 0.080623 18.607753 0.011261 0.048209 0.011490 4 Ag -0.003143 0.080618 0.011261 18.607710 0.048125 0.064541 5 Ag -0.003216 0.080760 0.048209 0.048125 18.608627 0.064915 6 Ag 0.080632 -0.003238 0.011490 0.064541 0.064915 18.608386 7 Ag 0.080570 -0.003188 0.064458 0.011464 0.064770 0.047830 8 Ag 0.080623 -0.003226 0.064570 0.011461 0.011511 0.011548 9 Ag 0.080618 -0.003226 0.011456 0.064455 0.011507 0.048226 10 Ag -0.003231 0.080740 0.048123 0.048154 0.011635 0.011528 7 8 9 10 1 Ag 0.080570 0.080623 0.080618 -0.003231 2 Ag -0.003188 -0.003226 -0.003226 0.080740 3 Ag 0.064458 0.064570 0.011456 0.048123 4 Ag 0.011464 0.011461 0.064455 0.048154 5 Ag 0.064770 0.011511 0.011507 0.011635 6 Ag 0.047830 0.011548 0.048226 0.011528 7 Ag 18.608160 0.048179 0.011454 0.011508 8 Ag 0.048179 18.608327 0.047975 0.064921 9 Ag 0.011454 0.047975 18.608121 0.064853 10 Ag 0.011508 0.064921 0.064853 18.608501 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055227 4 Ag 0.055355 5 Ag 0.053158 6 Ag 0.054142 7 Ag 0.054796 8 Ag 0.054113 9 Ag 0.054562 10 Ag 0.053268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055227 4 Ag 0.055355 5 Ag 0.053158 6 Ag 0.054142 7 Ag 0.054796 8 Ag 0.054113 9 Ag 0.054562 10 Ag 0.053268 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0005 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6582 YY= -194.6266 ZZ= -206.1145 XY= 0.0041 XZ= 0.0034 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8082 YY= 3.8398 ZZ= -7.6481 XY= 0.0041 XZ= 0.0034 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0992 YYY= -0.0089 ZZZ= -1991.3286 XYY= 0.0286 XXY= -0.0051 XXZ= -626.9035 XZZ= 0.0574 YZZ= -0.0088 YYZ= -626.7582 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.2079 YYYY= -2146.3479 ZZZZ=-17541.8565 XXXY= -0.1130 XXXZ= 0.2693 YYYX= -0.1212 YYYZ= -0.0237 ZZZX= 0.3884 ZZZY= -0.0596 XXYY= -715.1127 XXZZ= -3117.7798 YYZZ= -3117.4501 XXYZ= -0.0241 YYXZ= 0.0758 ZZXY= -0.0222 N-N= 2.451895738702D+03 E-N=-8.035329256358D+03 KE= 5.398935433811D+02 Exact polarizability: 348.564 0.019 348.717 0.008 -0.011 563.931 Approx polarizability: 935.633 0.059 936.122 0.054 -0.0481491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 5 13:03:04 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 2. Leave Link 106 at Tue Aug 5 13:03:16 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957215075 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Aug 5 13:03:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Aug 5 13:03:50 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 5 13:04:03 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Aug 5 13:04:16 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816147 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816147 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691819912 Delta-E= -0.000000037648 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691819912 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.34D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691819990 Delta-E= -0.000000000781 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691819990 IErMin= 3 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=1.48D-05 DE=-7.81D-10 OVMax= 2.90D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820189 Delta-E= -0.000000001989 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820189 IErMin= 4 ErrMin= 9.14D-07 ErrMax= 9.14D-07 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.95D-06 DE=-1.99D-09 OVMax= 1.20D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820230 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820230 IErMin= 5 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.64D-06 DE=-4.07D-10 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820230 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820230 IErMin= 6 ErrMin= 8.59D-08 ErrMax= 8.59D-08 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-03-0.673D-02 0.873D-02 0.684D-01 0.359D+00 0.571D+00 Coeff: -0.535D-03-0.673D-02 0.873D-02 0.684D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.52D-07 DE=-1.82D-12 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820229 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691820230 IErMin= 7 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.310D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.310D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.46D-07 DE= 9.09D-12 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820231 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691820231 IErMin= 8 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.180D-03 0.408D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.180D-03 0.408D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=1.50D-07 DE=-2.46D-11 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1458.04691820 A.U. after 8 cycles Convg = 0.5135D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433995D+02 PE=-8.035329222082D+03 EE= 3.585493038973D+03 Leave Link 502 at Tue Aug 5 13:06:34 2008, MaxMem= 1009254400 cpu: 497.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54214466D-01 Leave Link 801 at Tue Aug 5 13:06:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.28D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.31D+01 Max=4.24D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.20D+02 Max=3.16D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.66D+02 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.15D+03 Max=2.35D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.38D+03 Max=3.37D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.79D+03 Max=8.34D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.83D+03 Max=4.80D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.89D+04 Max=1.62D+06 LinEq1: Iter= 12 NonCon= 21 RMS=5.88D+04 Max=5.90D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.96D+05 Max=1.92D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.91D+05 Max=2.97D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.44D+05 Max=5.57D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.35D+06 Max=1.20D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.07D+06 Max=3.20D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.58D+06 Max=1.44D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.03D+06 Max=3.65D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.35D+06 Max=3.08D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.86D+06 Max=1.87D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.54D+06 Max=2.74D+08 LinEq1: Iter= 23 NonCon= 21 RMS=7.14D+06 Max=7.33D+08 LinEq1: Iter= 24 NonCon= 18 RMS=7.99D+06 Max=3.88D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.05D+07 Max=4.02D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.40D+06 Max=1.51D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.64D+06 Max=1.73D+08 LinEq1: Iter= 28 NonCon= 18 RMS=2.00D+06 Max=1.48D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.13D+06 Max=1.95D+08 LinEq1: Iter= 30 NonCon= 18 RMS=3.42D+06 Max=2.39D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.31D+06 Max=1.87D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.28D+06 Max=7.01D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.60D+05 Max=4.56D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.99D+05 Max=3.19D+07 LinEq1: Iter= 35 NonCon= 18 RMS=5.36D+05 Max=2.59D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.78D+05 Max=1.95D+07 LinEq1: Iter= 37 NonCon= 17 RMS=4.01D+05 Max=2.02D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.42D+05 Max=2.23D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.64D+05 Max=1.31D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.71D+05 Max=9.21D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.11D+05 Max=5.52D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.79D+04 Max=3.80D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.93D+04 Max=1.93D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.44D+04 Max=1.09D+06 LinEq1: Iter= 45 NonCon= 10 RMS=1.49D+04 Max=7.86D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.14D+04 Max=5.11D+05 LinEq1: Iter= 47 NonCon= 9 RMS=8.84D+03 Max=2.80D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.95D+03 Max=1.21D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.45D+03 Max=6.94D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.13D+03 Max=4.96D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.56D+02 Max=3.15D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.27D+02 Max=2.34D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.49D+02 Max=8.48D+03 LinEq1: Iter= 54 NonCon= 9 RMS=2.21D+02 Max=8.20D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.53D+01 Max=4.20D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.50D+01 Max=3.04D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.47D+01 Max=9.96D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.90D+00 Max=3.28D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.54D+00 Max=2.07D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.65D+00 Max=8.33D+01 LinEq1: Iter= 61 NonCon= 6 RMS=8.27D-01 Max=4.82D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.24D-01 Max=1.62D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.66D-01 Max=7.92D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.66D-02 Max=3.73D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.37D-02 Max=9.51D-01 LinEq1: Iter= 66 NonCon= 6 RMS=7.82D-03 Max=3.72D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.84D-03 Max=1.86D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.49D-03 Max=7.52D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.45D-04 Max=2.47D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.28D-04 Max=1.17D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.45D-05 Max=4.90D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.62D-05 Max=1.34D-03 LinEq1: Iter= 73 NonCon= 3 RMS=9.63D-06 Max=5.05D-04 LinEq1: Iter= 74 NonCon= 3 RMS=3.44D-06 Max=1.53D-04 LinEq1: Iter= 75 NonCon= 3 RMS=1.05D-06 Max=5.92D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.82D-07 Max=1.59D-05 LinEq1: Iter= 77 NonCon= 3 RMS=2.10D-07 Max=1.10D-05 LinEq1: Iter= 78 NonCon= 3 RMS=6.52D-08 Max=1.90D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.35D-08 Max=8.38D-07 LinEq1: Iter= 80 NonCon= 3 RMS=1.02D-08 Max=3.81D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.33D-09 Max=1.61D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.22D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348571D+03 2 0.189522D-01 0.348710D+03 3 0.679162D-02 -0.125803D-01 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387248D+03 2 0.241346D-01 0.387427D+03 3 0.775496D-02 -0.170823D-01 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414660D+03 2 0.285826D-01 0.414873D+03 3 0.665338D-02 -0.201956D-01 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466959D+03 2 0.399802D-01 0.467258D+03 3 -0.143877D+00 0.823606D-01 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737593D+03 2 -0.983342D+00 0.732051D+03 3 -0.316309D+02 0.375357D+02 -0.192070D+06 Isotropic polarizability for W= 0.123144 -63533.52 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.297132D+03 2 0.140169D+02 0.398535D+03 3 -0.326518D+00 0.230357D+00 -0.680346D+03 Isotropic polarizability for W= 0.140195 5.11 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152219D+05 2 0.464734D+02 0.155836D+05 3 0.313116D+02 -0.798401D+01 0.412280D+04 Isotropic polarizability for W= 0.154452 11642.75 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348571D+03 0.189522D-01 0.679162D-02 2 0.189522D-01 0.348710D+03-0.125803D-01 3 0.679162D-02-0.125803D-01 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387248D+03 0.241346D-01 0.775496D-02 2 0.241346D-01 0.387427D+03-0.170823D-01 3 0.775496D-02-0.170823D-01 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414660D+03 0.285826D-01 0.665338D-02 2 0.285826D-01 0.414873D+03-0.201956D-01 3 0.665338D-02-0.201956D-01 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466959D+03 0.399802D-01-0.143877D+00 2 0.399802D-01 0.467258D+03 0.823606D-01 3-0.143877D+00 0.823606D-01 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737593D+03-0.983342D+00-0.316309D+02 2-0.983342D+00 0.732051D+03 0.375357D+02 3-0.316309D+02 0.375357D+02-0.192070D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.297132D+03 0.140169D+02-0.326518D+00 2 0.140169D+02 0.398535D+03 0.230357D+00 3-0.326518D+00 0.230357D+00-0.680346D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152219D+05 0.464734D+02 0.313116D+02 2 0.464734D+02 0.155836D+05-0.798401D+01 3 0.313116D+02-0.798401D+01 0.412280D+04 Leave Link 1002 at Tue Aug 5 15:46:48 2008, MaxMem= 1009254400 cpu: 37383.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37259 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23869 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00381 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20836 0.20837 0.24056 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26075 0.26077 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29276 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56138 0.56147 0.57386 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65538 0.65558 0.65642 0.65681 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71191 0.71191 0.73423 0.73432 0.73994 Alpha virt. eigenvalues -- 0.73996 0.78380 0.84200 0.84216 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90136 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98951 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02423 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10362 1.10419 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56187 1.67324 1.80919 Alpha virt. eigenvalues -- 1.81012 2.80478 2.80630 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003123 -0.003135 -0.003262 0.080640 2 Ag -0.005375 18.912630 0.080648 0.080604 0.080735 -0.003228 3 Ag -0.003123 0.080648 18.607788 0.011276 0.048208 0.011461 4 Ag -0.003135 0.080604 0.011276 18.607680 0.048117 0.064527 5 Ag -0.003262 0.080735 0.048208 0.048117 18.608592 0.064968 6 Ag 0.080640 -0.003228 0.011461 0.064527 0.064968 18.608315 7 Ag 0.080570 -0.003188 0.064380 0.011454 0.064848 0.047964 8 Ag 0.080615 -0.003236 0.064516 0.011472 0.011540 0.011548 9 Ag 0.080617 -0.003226 0.011454 0.064451 0.011508 0.048197 10 Ag -0.003239 0.080754 0.048131 0.048153 0.011619 0.011517 7 8 9 10 1 Ag 0.080570 0.080615 0.080617 -0.003239 2 Ag -0.003188 -0.003236 -0.003226 0.080754 3 Ag 0.064380 0.064516 0.011454 0.048131 4 Ag 0.011454 0.011472 0.064451 0.048153 5 Ag 0.064848 0.011540 0.011508 0.011619 6 Ag 0.047964 0.011548 0.048197 0.011517 7 Ag 18.608160 0.048045 0.011454 0.011518 8 Ag 0.048045 18.608397 0.048004 0.064935 9 Ag 0.011454 0.048004 18.608121 0.064857 10 Ag 0.011518 0.064935 0.064857 18.608531 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055260 4 Ag 0.055399 5 Ag 0.053126 6 Ag 0.054092 7 Ag 0.054795 8 Ag 0.054163 9 Ag 0.054563 10 Ag 0.053224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055260 4 Ag 0.055399 5 Ag 0.053126 6 Ag 0.054092 7 Ag 0.054795 8 Ag 0.054163 9 Ag 0.054563 10 Ag 0.053224 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6577 YY= -194.6271 ZZ= -206.1145 XY= 0.0041 XZ= 0.0016 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8087 YY= 3.8393 ZZ= -7.6481 XY= 0.0041 XZ= 0.0016 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0340 YYY= -0.0741 ZZZ= -1991.3287 XYY= 0.0120 XXY= -0.0217 XXZ= -626.8985 XZZ= 0.0245 YZZ= -0.0417 YYZ= -626.7632 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5400 YYYY= -2146.0157 ZZZZ=-17541.8572 XXXY= -0.1209 XXXZ= 0.1166 YYYX= -0.1133 YYYZ= -0.1764 ZZZX= 0.1835 ZZZY= -0.2647 XXYY= -715.1127 XXZZ= -3117.7933 YYZZ= -3117.4366 XXYZ= -0.0498 YYXZ= 0.0502 ZZXY= -0.0222 N-N= 2.451895721508D+03 E-N=-8.035329222470D+03 KE= 5.398935433995D+02 Exact polarizability: 348.571 0.019 348.710 0.007 -0.013 563.931 Approx polarizability: 935.671 0.059 936.084 0.043 -0.0591491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 5 15:47:03 2008, MaxMem= 1009254400 cpu: 11.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 1. Leave Link 106 at Tue Aug 5 15:47:17 2008, MaxMem= 1009254400 cpu: 10.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718880349 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Aug 5 15:47:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Aug 5 15:47:52 2008, MaxMem= 1009254400 cpu: 46.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 5 15:48:04 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. Leave Link 401 at Tue Aug 5 15:48:16 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691811397 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691811397 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691815156 Delta-E= -0.000000037593 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691815156 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.32D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691815239 Delta-E= -0.000000000827 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691815239 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.47D-05 DE=-8.27D-10 OVMax= 2.97D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691815435 Delta-E= -0.000000001965 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691815435 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.276D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.276D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.91D-06 DE=-1.96D-09 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691815478 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691815478 IErMin= 5 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=1.61D-06 DE=-4.27D-10 OVMax= 3.99D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691815478 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691815478 IErMin= 6 ErrMin= 8.69D-08 ErrMax= 8.69D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.690D-02 0.853D-02 0.687D-01 0.359D+00 0.571D+00 Coeff: -0.528D-03-0.690D-02 0.853D-02 0.687D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.41D-07 DE=-3.18D-12 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691815478 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691815478 IErMin= 7 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.154D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.249D-03-0.154D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.44D-07 DE= 6.37D-12 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691815475 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691815478 IErMin= 8 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.149D-03 0.406D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.149D-03 0.406D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.52D-07 DE= 2.86D-11 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5124D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708150D+02 PE=-8.035082868607D+03 EE= 3.585370591602D+03 Leave Link 502 at Tue Aug 5 15:50:29 2008, MaxMem= 1009254400 cpu: 481.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54197415D-01 Leave Link 801 at Tue Aug 5 15:50:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.42D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.37D+01 Max=3.10D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.56D+01 Max=1.15D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.07D+02 Max=1.26D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.69D+03 Max=1.82D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D+03 Max=1.31D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.53D+03 Max=1.30D+05 LinEq1: Iter= 10 NonCon= 21 RMS=4.85D+03 Max=4.10D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.47D+03 Max=7.86D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.45D+04 Max=9.99D+05 LinEq1: Iter= 13 NonCon= 21 RMS=3.20D+04 Max=2.82D+06 LinEq1: Iter= 14 NonCon= 21 RMS=6.72D+04 Max=4.47D+06 LinEq1: Iter= 15 NonCon= 21 RMS=1.92D+05 Max=1.80D+07 LinEq1: Iter= 16 NonCon= 21 RMS=4.56D+05 Max=4.63D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.76D+06 Max=1.77D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.29D+06 Max=1.15D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.31D+06 Max=2.30D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.76D+06 Max=3.29D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.67D+06 Max=1.84D+08 LinEq1: Iter= 22 NonCon= 21 RMS=2.86D+06 Max=2.30D+08 LinEq1: Iter= 23 NonCon= 21 RMS=4.04D+06 Max=3.88D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.06D+06 Max=4.39D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.97D+06 Max=4.04D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.06D+06 Max=1.31D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.38D+06 Max=1.42D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.62D+06 Max=1.52D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.31D+06 Max=1.93D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.53D+06 Max=1.47D+08 LinEq1: Iter= 31 NonCon= 18 RMS=1.68D+06 Max=1.12D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.16D+06 Max=7.67D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.24D+05 Max=4.79D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.83D+05 Max=3.14D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.43D+05 Max=1.58D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.32D+05 Max=1.42D+07 LinEq1: Iter= 37 NonCon= 18 RMS=1.83D+05 Max=8.39D+06 LinEq1: Iter= 38 NonCon= 16 RMS=1.40D+05 Max=9.42D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.45D+05 Max=6.04D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.50D+04 Max=5.07D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.86D+04 Max=6.37D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.18D+04 Max=2.64D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.55D+04 Max=1.94D+06 LinEq1: Iter= 44 NonCon= 11 RMS=1.39D+04 Max=8.16D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.24D+04 Max=5.89D+05 LinEq1: Iter= 46 NonCon= 9 RMS=7.20D+03 Max=3.16D+05 LinEq1: Iter= 47 NonCon= 9 RMS=4.96D+03 Max=2.28D+05 LinEq1: Iter= 48 NonCon= 9 RMS=3.98D+03 Max=1.24D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.50D+03 Max=5.15D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.19D+03 Max=4.72D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.03D+02 Max=3.34D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.33D+02 Max=1.51D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.83D+02 Max=1.13D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.34D+02 Max=8.23D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.17D+01 Max=3.30D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.50D+01 Max=2.01D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.40D+01 Max=5.94D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.23D+00 Max=2.85D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.29D+00 Max=1.84D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.57D+00 Max=8.66D+01 LinEq1: Iter= 61 NonCon= 6 RMS=8.09D-01 Max=4.86D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.01D-01 Max=2.06D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.67D-01 Max=9.15D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.25D-02 Max=2.19D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.17D-02 Max=1.15D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.19D-03 Max=3.16D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.25D-03 Max=1.59D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.63D-04 Max=4.78D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.57D-04 Max=2.14D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.00D-04 Max=8.64D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.16D-05 Max=2.89D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.43D-05 Max=1.19D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.86D-06 Max=2.63D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.26D-06 Max=9.07D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.88D-07 Max=3.55D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.15D-07 Max=1.04D-05 LinEq1: Iter= 77 NonCon= 3 RMS=7.42D-08 Max=2.70D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.67D-08 Max=1.41D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.49D-08 Max=6.10D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.02D-09 Max=1.97D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.84D-09 Max=1.22D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.45D-10 Max=4.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348595D+03 2 -0.379858D-02 0.348748D+03 3 -0.671625D-02 0.380799D-02 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387279D+03 2 -0.480114D-02 0.387472D+03 3 -0.904270D-02 0.387919D-02 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414696D+03 2 -0.560528D-02 0.414924D+03 3 -0.110855D-01 0.177332D-02 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467008D+03 2 -0.735171D-02 0.467327D+03 3 -0.462735D-01 -0.222368D+00 0.229868D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739551D+03 2 0.105493D+00 0.729861D+03 3 0.122767D+01 -0.368152D+02 -0.189959D+06 Isotropic polarizability for W= 0.123144 -62830.00 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.312597D+03 2 -0.213840D+01 0.423222D+03 3 0.355358D+00 -0.942834D-02 -0.680050D+03 Isotropic polarizability for W= 0.140195 18.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153178D+05 2 -0.138972D+02 0.156700D+05 3 -0.250247D+02 0.613431D+01 0.419824D+04 Isotropic polarizability for W= 0.154452 11728.67 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348595D+03-0.379858D-02-0.671625D-02 2-0.379858D-02 0.348748D+03 0.380799D-02 3-0.671625D-02 0.380799D-02 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387279D+03-0.480114D-02-0.904270D-02 2-0.480114D-02 0.387472D+03 0.387919D-02 3-0.904270D-02 0.387919D-02 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414696D+03-0.560528D-02-0.110855D-01 2-0.560528D-02 0.414924D+03 0.177332D-02 3-0.110855D-01 0.177332D-02 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467008D+03-0.735171D-02-0.462735D-01 2-0.735171D-02 0.467327D+03-0.222368D+00 3-0.462735D-01-0.222368D+00 0.229868D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739551D+03 0.105493D+00 0.122767D+01 2 0.105493D+00 0.729861D+03-0.368152D+02 3 0.122767D+01-0.368152D+02-0.189959D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.312597D+03-0.213840D+01 0.355358D+00 2-0.213840D+01 0.423222D+03-0.942834D-02 3 0.355358D+00-0.942834D-02-0.680050D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153178D+05-0.138972D+02-0.250247D+02 2-0.138972D+02 0.156700D+05 0.613431D+01 3-0.250247D+02 0.613431D+01 0.419824D+04 Leave Link 1002 at Tue Aug 5 18:31:54 2008, MaxMem= 1009254400 cpu: 37618.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37753 -0.37260 -0.37256 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36908 -0.36906 -0.36080 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35652 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34504 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24059 0.25175 0.26070 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29273 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57383 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65533 0.65558 0.65636 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73996 0.78379 0.84194 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90136 0.90151 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98946 0.98957 1.02392 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04499 1.08240 1.08574 Alpha virt. eigenvalues -- 1.08591 1.10376 1.10399 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80972 Alpha virt. eigenvalues -- 1.80979 2.80565 2.80577 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003180 -0.003158 -0.003227 0.080621 2 Ag -0.005371 18.912667 0.080601 0.080619 0.080738 -0.003223 3 Ag -0.003180 0.080601 18.607674 0.011266 0.048124 0.011463 4 Ag -0.003158 0.080619 0.011266 18.607785 0.048148 0.064507 5 Ag -0.003227 0.080738 0.048124 0.048148 18.608547 0.064869 6 Ag 0.080621 -0.003223 0.011463 0.064507 0.064869 18.608182 7 Ag 0.080652 -0.003235 0.064579 0.011454 0.064891 0.047946 8 Ag 0.080611 -0.003211 0.064525 0.011446 0.011485 0.011498 9 Ag 0.080609 -0.003209 0.011457 0.064501 0.011508 0.048168 10 Ag -0.003246 0.080740 0.048145 0.048155 0.011640 0.011513 7 8 9 10 1 Ag 0.080652 0.080611 0.080609 -0.003246 2 Ag -0.003235 -0.003211 -0.003209 0.080740 3 Ag 0.064579 0.064525 0.011457 0.048145 4 Ag 0.011454 0.011446 0.064501 0.048155 5 Ag 0.064891 0.011485 0.011508 0.011640 6 Ag 0.047946 0.011498 0.048168 0.011513 7 Ag 18.608152 0.048295 0.011515 0.011498 8 Ag 0.048295 18.608123 0.047917 0.064886 9 Ag 0.011515 0.047917 18.608211 0.064899 10 Ag 0.011498 0.064886 0.064899 18.608577 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055347 4 Ag 0.055279 5 Ag 0.053278 6 Ag 0.054455 7 Ag 0.054254 8 Ag 0.054424 9 Ag 0.054426 10 Ag 0.053192 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055347 4 Ag 0.055279 5 Ag 0.053278 6 Ag 0.054455 7 Ag 0.054254 8 Ag 0.054424 9 Ag 0.054426 10 Ag 0.053192 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0003 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6557 YY= -194.6241 ZZ= -206.1154 XY= -0.0009 XZ= 0.0006 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8094 YY= 3.8410 ZZ= -7.6503 XY= -0.0009 XZ= 0.0006 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0466 YYY= 0.0437 ZZZ= -1991.3290 XYY= 0.0127 XXY= 0.0108 XXZ= -626.9020 XZZ= 0.0173 YZZ= 0.0313 YYZ= -626.7568 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5288 YYYY= -2146.6692 ZZZZ=-17541.8603 XXXY= 0.0215 XXXZ= 0.1372 YYYX= 0.0133 YYYZ= 0.1085 ZZZX= 0.1426 ZZZY= 0.1862 XXYY= -715.2056 XXZZ= -3117.8450 YYZZ= -3117.5156 XXYZ= 0.0245 YYXZ= 0.0272 ZZXY= 0.0007 N-N= 2.451771888035D+03 E-N=-8.035082868135D+03 KE= 5.398934708150D+02 Exact polarizability: 348.595 -0.004 348.748 -0.007 0.004 563.949 Approx polarizability: 935.727 -0.015 936.217 -0.028 0.0341491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 5 18:32:14 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 2. Leave Link 106 at Tue Aug 5 18:32:29 2008, MaxMem= 1009254400 cpu: 7.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744346739 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Aug 5 18:32:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Aug 5 18:33:04 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 5 18:33:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Aug 5 18:33:30 2008, MaxMem= 1009254400 cpu: 11.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691804065 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691804065 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808685 Delta-E= -0.000000046196 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808685 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.74D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808769 Delta-E= -0.000000000838 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808769 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-02 0.455D+00 0.554D+00 Coeff: -0.885D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.11D-05 DE=-8.38D-10 OVMax= 3.36D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691808942 Delta-E= -0.000000001731 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691808942 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Coeff: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.85D-06 DE=-1.73D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691809012 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691809012 IErMin= 5 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.596D+00 Coeff: -0.362D-02 0.681D-01 0.145D+00 0.194D+00 0.596D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.82D-06 DE=-7.02D-10 OVMax= 6.25D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691809013 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691809013 IErMin= 6 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.189D-01 0.902D-02 0.455D-01 0.362D+00 0.603D+00 Coeff: -0.281D-03-0.189D-01 0.902D-02 0.455D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-1.41D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691809016 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691809016 IErMin= 7 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.12D-07 DE=-2.55D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691809015 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691809016 IErMin= 8 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 4.44D-14 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.710D-02-0.872D-02-0.753D-02-0.460D-02 0.323D-01 Coeff-Com: 0.285D+00 0.711D+00 Coeff: 0.251D-03-0.710D-02-0.872D-02-0.753D-02-0.460D-02 0.323D-01 Coeff: 0.285D+00 0.711D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.08D-07 DE= 9.09D-12 OVMax= 8.49D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.5850D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935438492D+02 PE=-8.035286893038D+03 EE= 3.585471996425D+03 Leave Link 502 at Tue Aug 5 18:35:48 2008, MaxMem= 1009254400 cpu: 487.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54211700D-01 Leave Link 801 at Tue Aug 5 18:36:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.03D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.80D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.41D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.18D+02 Max=1.25D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.01D+02 Max=6.32D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.46D+03 Max=1.32D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.94D+03 Max=2.21D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.71D+03 Max=2.39D+05 LinEq1: Iter= 9 NonCon= 21 RMS=8.65D+03 Max=8.32D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.37D+03 Max=3.81D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.37D+03 Max=9.13D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.69D+04 Max=1.65D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.30D+04 Max=3.03D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.10D+05 Max=8.95D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.63D+05 Max=2.12D+07 LinEq1: Iter= 16 NonCon= 21 RMS=5.05D+05 Max=3.23D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.76D+06 Max=1.66D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.19D+06 Max=1.05D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.73D+06 Max=9.92D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.28D+06 Max=2.54D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.47D+06 Max=1.41D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.74D+06 Max=1.40D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.47D+06 Max=3.30D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.95D+06 Max=4.39D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.48D+06 Max=3.06D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.15D+06 Max=1.32D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.08D+06 Max=5.97D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.59D+06 Max=1.17D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.12D+06 Max=1.46D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.69D+06 Max=9.96D+07 LinEq1: Iter= 31 NonCon= 18 RMS=2.18D+06 Max=1.19D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.30D+06 Max=8.31D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.97D+05 Max=4.92D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.94D+05 Max=2.18D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.49D+05 Max=1.92D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.95D+05 Max=1.70D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.00D+05 Max=2.04D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.95D+05 Max=1.95D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.14D+05 Max=9.26D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.44D+05 Max=5.25D+06 LinEq1: Iter= 41 NonCon= 13 RMS=1.42D+05 Max=7.57D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.66D+04 Max=2.44D+06 LinEq1: Iter= 43 NonCon= 12 RMS=6.20D+04 Max=2.99D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.50D+04 Max=1.96D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.74D+04 Max=1.98D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.09D+04 Max=8.13D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.12D+04 Max=4.71D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.67D+03 Max=1.53D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.85D+03 Max=1.34D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.56D+03 Max=4.96D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.26D+02 Max=3.99D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.56D+02 Max=2.30D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.69D+02 Max=1.68D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.99D+02 Max=9.10D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.29D+01 Max=4.50D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.92D+01 Max=3.03D+03 LinEq1: Iter= 57 NonCon= 9 RMS=3.19D+01 Max=1.19D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.61D+01 Max=6.15D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.33D+00 Max=2.25D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.10D+00 Max=8.02D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.56D-01 Max=4.28D+01 LinEq1: Iter= 62 NonCon= 6 RMS=5.05D-01 Max=4.45D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.79D-01 Max=1.56D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.27D-02 Max=2.32D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.85D-02 Max=1.25D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.93D-03 Max=3.18D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.97D-03 Max=1.28D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.24D-03 Max=5.35D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.09D-04 Max=3.15D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.21D-04 Max=1.09D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.28D-05 Max=4.03D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.82D-05 Max=1.07D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.82D-06 Max=3.13D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.54D-06 Max=1.12D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.69D-07 Max=5.14D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.84D-07 Max=2.02D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.28D-07 Max=6.61D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.71D-08 Max=2.56D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.07D-08 Max=7.39D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.31D-09 Max=2.99D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.11D-09 Max=1.47D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.03D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348574D+03 2 0.136312D-01 0.348720D+03 3 0.656086D-02 -0.109009D-01 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387251D+03 2 0.172755D-01 0.387437D+03 3 0.745738D-02 -0.147271D-01 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414662D+03 2 0.200511D-01 0.414883D+03 3 0.650095D-02 -0.179247D-01 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466961D+03 2 0.253760D-01 0.467270D+03 3 -0.168101D+00 0.429952D-02 0.228946D+04 Isotropic polarizability for W= 0.088645 1074.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737846D+03 2 0.505928D-01 0.730385D+03 3 -0.448724D+02 0.253578D+02 -0.196990D+06 Isotropic polarizability for W= 0.123144 -65173.92 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306674D+03 2 0.540559D+01 0.412386D+03 3 0.344799D+00 -0.180249D+00 -0.680001D+03 Isotropic polarizability for W= 0.140195 13.02 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152226D+05 2 0.633964D+02 0.155776D+05 3 -0.710403D+01 0.979531D+01 0.424691D+04 Isotropic polarizability for W= 0.154452 11682.37 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348574D+03 0.136312D-01 0.656086D-02 2 0.136312D-01 0.348720D+03-0.109009D-01 3 0.656086D-02-0.109009D-01 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387251D+03 0.172755D-01 0.745738D-02 2 0.172755D-01 0.387437D+03-0.147271D-01 3 0.745738D-02-0.147271D-01 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414662D+03 0.200511D-01 0.650095D-02 2 0.200511D-01 0.414883D+03-0.179247D-01 3 0.650095D-02-0.179247D-01 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466961D+03 0.253760D-01-0.168101D+00 2 0.253760D-01 0.467270D+03 0.429952D-02 3-0.168101D+00 0.429952D-02 0.228946D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737846D+03 0.505928D-01-0.448724D+02 2 0.505928D-01 0.730385D+03 0.253578D+02 3-0.448724D+02 0.253578D+02-0.196990D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306674D+03 0.540559D+01 0.344799D+00 2 0.540559D+01 0.412386D+03-0.180249D+00 3 0.344799D+00-0.180249D+00-0.680001D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152226D+05 0.633964D+02-0.710403D+01 2 0.633964D+02 0.155776D+05 0.979531D+01 3-0.710403D+01 0.979531D+01 0.424691D+04 Leave Link 1002 at Tue Aug 5 21:20:14 2008, MaxMem= 1009254400 cpu: 38127.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23570 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34136 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29277 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55374 0.55376 Alpha virt. eigenvalues -- 0.56136 0.56147 0.57385 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65560 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65907 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71190 0.71193 0.73423 0.73429 0.73988 Alpha virt. eigenvalues -- 0.73994 0.78381 0.84198 0.84217 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88941 0.90138 0.90156 0.93189 Alpha virt. eigenvalues -- 0.93195 0.93203 0.98951 0.98960 1.02391 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04500 1.08246 1.08581 Alpha virt. eigenvalues -- 1.08602 1.10349 1.10396 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56132 1.67336 1.80964 Alpha virt. eigenvalues -- 1.81025 2.80529 2.80628 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913180 -0.005372 -0.003147 -0.003163 -0.003240 0.080678 2 Ag -0.005372 18.912620 0.080678 0.080586 0.080790 -0.003233 3 Ag -0.003147 0.080678 18.607803 0.011270 0.048129 0.011488 4 Ag -0.003163 0.080586 0.011270 18.607734 0.048148 0.064509 5 Ag -0.003240 0.080790 0.048129 0.048148 18.608641 0.064878 6 Ag 0.080678 -0.003233 0.011488 0.064509 0.064878 18.608276 7 Ag 0.080617 -0.003191 0.064350 0.011463 0.064740 0.047982 8 Ag 0.080661 -0.003231 0.064479 0.011461 0.011538 0.011523 9 Ag 0.080580 -0.003224 0.011471 0.064468 0.011523 0.048184 10 Ag -0.003259 0.080722 0.048153 0.048174 0.011628 0.011516 7 8 9 10 1 Ag 0.080617 0.080661 0.080580 -0.003259 2 Ag -0.003191 -0.003231 -0.003224 0.080722 3 Ag 0.064350 0.064479 0.011471 0.048153 4 Ag 0.011463 0.011461 0.064468 0.048174 5 Ag 0.064740 0.011538 0.011523 0.011628 6 Ag 0.047982 0.011523 0.048184 0.011516 7 Ag 18.608316 0.048197 0.011469 0.011517 8 Ag 0.048197 18.608287 0.047962 0.064903 9 Ag 0.011469 0.047962 18.608104 0.064870 10 Ag 0.011517 0.064903 0.064870 18.608555 Mulliken atomic charges: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055327 4 Ag 0.055351 5 Ag 0.053225 6 Ag 0.054200 7 Ag 0.054542 8 Ag 0.054220 9 Ag 0.054594 10 Ag 0.053220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055327 4 Ag 0.055351 5 Ag 0.053225 6 Ag 0.054200 7 Ag 0.054542 8 Ag 0.054220 9 Ag 0.054594 10 Ag 0.053220 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6562 YY= -194.6251 ZZ= -206.1151 XY= 0.0039 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8093 YY= 3.8404 ZZ= -7.6497 XY= 0.0039 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0393 YYY= -0.0142 ZZZ= -1991.3963 XYY= 0.0094 XXY= -0.0025 XXZ= -626.9175 XZZ= 0.0142 YZZ= 0.0015 YYZ= -626.7772 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5263 YYYY= -2146.3342 ZZZZ=-17542.4076 XXXY= -0.0337 XXXZ= 0.0443 YYYX= -0.0340 YYYZ= 0.0485 ZZZX= 0.0162 ZZZY= 0.1075 XXYY= -715.1561 XXZZ= -3117.8943 YYZZ= -3117.5511 XXYZ= 0.0203 YYXZ= 0.0058 ZZXY= 0.0128 N-N= 2.451874434674D+03 E-N=-8.035286896646D+03 KE= 5.398935438492D+02 Exact polarizability: 348.574 0.014 348.720 0.007 -0.011 563.924 Approx polarizability: 935.679 0.062 936.130 0.022 -0.0271491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Aug 5 21:20:28 2008, MaxMem= 1009254400 cpu: 5.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 1. Leave Link 106 at Tue Aug 5 21:20:46 2008, MaxMem= 1009254400 cpu: 12.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931825638 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Aug 5 21:20:58 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Tue Aug 5 21:21:25 2008, MaxMem= 1009254400 cpu: 47.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 5 21:21:36 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Aug 5 21:21:49 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821256 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821256 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691825870 Delta-E= -0.000000046143 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691825870 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.61D-08 OVMax= 3.87D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691825960 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691825960 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.456D+00 0.553D+00 Coeff: -0.883D-02 0.456D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.12D-05 DE=-8.99D-10 OVMax= 3.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691826130 Delta-E= -0.000000001699 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691826130 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.88D-06 DE=-1.70D-09 OVMax= 1.32D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826200 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826200 IErMin= 5 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.679D-01 0.145D+00 0.193D+00 0.598D+00 Coeff: -0.361D-02 0.679D-01 0.145D+00 0.193D+00 0.598D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-7.02D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826206 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691826206 IErMin= 6 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03-0.190D-01 0.898D-02 0.449D-01 0.362D+00 0.603D+00 Coeff: -0.277D-03-0.190D-01 0.898D-02 0.449D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-5.91D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826208 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691826208 IErMin= 7 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.254D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff-Com: 0.718D+00 Coeff: 0.670D-03-0.254D-01-0.254D-01-0.119D-01 0.646D-01 0.280D+00 Coeff: 0.718D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.08D-07 DE=-1.73D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826203 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691826208 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.754D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff-Com: 0.296D+00 0.694D+00 Coeff: 0.262D-03-0.754D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff: 0.296D+00 0.694D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=2.17D-07 DE= 4.68D-11 OVMax= 8.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5965D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934704342D+02 PE=-8.035125212501D+03 EE= 3.585391641241D+03 Leave Link 502 at Tue Aug 5 21:24:18 2008, MaxMem= 1009254400 cpu: 516.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54199296D-01 Leave Link 801 at Tue Aug 5 21:24:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.83D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.41D+02 Max=1.49D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.64D+02 Max=6.99D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.52D+03 Max=1.25D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.13D+03 Max=2.24D+05 LinEq1: Iter= 8 NonCon= 21 RMS=4.30D+03 Max=4.60D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.13D+04 Max=8.68D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.36D+03 Max=4.31D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.48D+04 Max=1.30D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.10D+04 Max=3.58D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.44D+05 Max=1.41D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.36D+05 Max=2.39D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.06D+05 Max=5.35D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.43D+06 Max=1.16D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.05D+06 Max=2.99D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.86D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.66D+06 Max=8.02D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.03D+06 Max=1.82D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.21D+06 Max=1.21D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.54D+06 Max=1.32D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.91D+06 Max=2.43D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.68D+06 Max=4.15D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.25D+06 Max=2.54D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.95D+06 Max=9.31D+07 LinEq1: Iter= 27 NonCon= 18 RMS=8.43D+05 Max=7.30D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.33D+06 Max=1.06D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.53D+06 Max=1.20D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.48D+06 Max=1.45D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.16D+06 Max=1.03D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.22D+06 Max=8.69D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.44D+05 Max=3.42D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.68D+05 Max=1.73D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.28D+05 Max=1.73D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.51D+05 Max=1.08D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.61D+05 Max=1.32D+07 LinEq1: Iter= 38 NonCon= 16 RMS=1.97D+05 Max=8.60D+06 LinEq1: Iter= 39 NonCon= 15 RMS=2.01D+05 Max=1.28D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.31D+05 Max=5.59D+06 LinEq1: Iter= 41 NonCon= 13 RMS=1.21D+05 Max=7.83D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.32D+04 Max=2.47D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.60D+04 Max=1.96D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.98D+04 Max=2.14D+06 LinEq1: Iter= 45 NonCon= 11 RMS=2.93D+04 Max=1.41D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.60D+04 Max=1.10D+06 LinEq1: Iter= 47 NonCon= 9 RMS=1.02D+04 Max=4.06D+05 LinEq1: Iter= 48 NonCon= 9 RMS=6.27D+03 Max=1.37D+05 LinEq1: Iter= 49 NonCon= 9 RMS=4.09D+03 Max=1.43D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.49D+03 Max=4.89D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.27D+02 Max=3.12D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.58D+02 Max=2.33D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.25D+02 Max=1.51D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.53D+02 Max=8.87D+03 LinEq1: Iter= 55 NonCon= 9 RMS=8.01D+01 Max=4.39D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.19D+01 Max=3.01D+03 LinEq1: Iter= 57 NonCon= 9 RMS=2.95D+01 Max=1.05D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.52D+01 Max=5.84D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.89D+00 Max=2.02D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.04D+00 Max=7.21D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.42D-01 Max=4.01D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.84D-01 Max=4.18D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.94D-01 Max=1.47D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.04D-02 Max=2.53D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.47D-02 Max=6.74D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.29D-03 Max=2.68D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.55D-03 Max=1.08D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.38D-03 Max=5.84D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.15D-04 Max=2.47D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.96D-04 Max=1.06D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.35D-05 Max=4.59D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.70D-05 Max=1.21D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.60D-06 Max=3.02D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.55D-06 Max=1.18D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.25D-07 Max=4.70D-05 LinEq1: Iter= 76 NonCon= 3 RMS=4.35D-07 Max=2.31D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.59D-07 Max=8.08D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.82D-08 Max=1.69D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.89D-08 Max=7.91D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.27D-09 Max=3.02D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.14D-09 Max=1.63D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.73D-10 Max=4.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348593D+03 2 0.152784D-02 0.348739D+03 3 -0.649345D-02 0.213099D-02 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387276D+03 2 0.205781D-02 0.387462D+03 3 -0.875578D-02 0.153166D-02 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414693D+03 2 0.289438D-02 0.414914D+03 3 -0.109336D-01 -0.472030D-03 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467006D+03 2 0.722719D-02 0.467315D+03 3 -0.214955D-01 -0.144489D+00 0.230452D+04 Isotropic polarizability for W= 0.088645 1079.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739276D+03 2 -0.941618D+00 0.731507D+03 3 0.144156D+02 -0.258048D+02 -0.185380D+06 Isotropic polarizability for W= 0.123144 -61302.99 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303337D+03 2 0.612424D+01 0.409796D+03 3 -0.309580D+00 0.395350D+00 -0.680395D+03 Isotropic polarizability for W= 0.140195 10.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153169D+05 2 -0.309815D+02 0.156764D+05 3 0.137959D+02 -0.116325D+02 0.407661D+04 Isotropic polarizability for W= 0.154452 11689.98 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348593D+03 0.152784D-02-0.649345D-02 2 0.152784D-02 0.348739D+03 0.213099D-02 3-0.649345D-02 0.213099D-02 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387276D+03 0.205781D-02-0.875578D-02 2 0.205781D-02 0.387462D+03 0.153166D-02 3-0.875578D-02 0.153166D-02 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414693D+03 0.289438D-02-0.109336D-01 2 0.289438D-02 0.414914D+03-0.472030D-03 3-0.109336D-01-0.472030D-03 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467006D+03 0.722719D-02-0.214955D-01 2 0.722719D-02 0.467315D+03-0.144489D+00 3-0.214955D-01-0.144489D+00 0.230452D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739276D+03-0.941618D+00 0.144156D+02 2-0.941618D+00 0.731507D+03-0.258048D+02 3 0.144156D+02-0.258048D+02-0.185380D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303337D+03 0.612424D+01-0.309580D+00 2 0.612424D+01 0.409796D+03 0.395350D+00 3-0.309580D+00 0.395350D+00-0.680395D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153169D+05-0.309815D+02 0.137959D+02 2-0.309815D+02 0.156764D+05-0.116325D+02 3 0.137959D+02-0.116325D+02 0.407661D+04 Leave Link 1002 at Wed Aug 6 00:06:30 2008, MaxMem= 1009254400 cpu: 37784.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23573 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34138 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26074 0.26077 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29272 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56135 0.56147 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65556 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71186 0.71190 0.73424 0.73433 0.73994 Alpha virt. eigenvalues -- 0.73999 0.78378 0.84196 0.84215 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90134 0.90152 0.93186 Alpha virt. eigenvalues -- 0.93193 0.93208 0.98945 0.98954 1.02394 Alpha virt. eigenvalues -- 1.02423 1.04489 1.04501 1.08232 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10383 1.10427 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80918 Alpha virt. eigenvalues -- 1.80975 2.80501 2.80593 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913245 -0.005374 -0.003156 -0.003130 -0.003249 0.080583 2 Ag -0.005374 18.912678 0.080571 0.080637 0.080683 -0.003218 3 Ag -0.003156 0.080571 18.607660 0.011272 0.048203 0.011436 4 Ag -0.003130 0.080637 0.011272 18.607731 0.048117 0.064524 5 Ag -0.003249 0.080683 0.048203 0.048117 18.608499 0.064960 6 Ag 0.080583 -0.003218 0.011436 0.064524 0.064960 18.608222 7 Ag 0.080606 -0.003232 0.064608 0.011445 0.064998 0.047929 8 Ag 0.080566 -0.003216 0.064562 0.011457 0.011487 0.011522 9 Ag 0.080646 -0.003211 0.011440 0.064484 0.011493 0.048180 10 Ag -0.003226 0.080773 0.048123 0.048135 0.011631 0.011513 7 8 9 10 1 Ag 0.080606 0.080566 0.080646 -0.003226 2 Ag -0.003232 -0.003216 -0.003211 0.080773 3 Ag 0.064608 0.064562 0.011440 0.048123 4 Ag 0.011445 0.011457 0.064484 0.048135 5 Ag 0.064998 0.011487 0.011493 0.011631 6 Ag 0.047929 0.011522 0.048180 0.011513 7 Ag 18.607997 0.048144 0.011500 0.011499 8 Ag 0.048144 18.608233 0.047958 0.064918 9 Ag 0.011500 0.047958 18.608228 0.064886 10 Ag 0.011499 0.064918 0.064886 18.608552 Mulliken atomic charges: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055280 4 Ag 0.055327 5 Ag 0.053179 6 Ag 0.054348 7 Ag 0.054507 8 Ag 0.054368 9 Ag 0.054394 10 Ag 0.053196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055280 4 Ag 0.055327 5 Ag 0.053179 6 Ag 0.054348 7 Ag 0.054507 8 Ag 0.054368 9 Ag 0.054394 10 Ag 0.053196 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6573 YY= -194.6262 ZZ= -206.1148 XY= -0.0008 XZ= 0.0021 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8088 YY= 3.8399 ZZ= -7.6487 XY= -0.0008 XZ= 0.0021 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= -0.0162 ZZZ= -1991.2614 XYY= 0.0153 XXY= -0.0084 XXZ= -626.8831 XZZ= 0.0277 YZZ= -0.0119 YYZ= -626.7428 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5425 YYYY= -2146.3504 ZZZZ=-17541.3108 XXXY= -0.0656 XXXZ= 0.2095 YYYX= -0.0660 YYYZ= -0.1164 ZZZX= 0.3101 ZZZY= -0.1862 XXYY= -715.1621 XXZZ= -3117.7441 YYZZ= -3117.4011 XXYZ= -0.0456 YYXZ= 0.0716 ZZXY= -0.0344 N-N= 2.451793182564D+03 E-N=-8.035125209079D+03 KE= 5.398934704342D+02 Exact polarizability: 348.593 0.002 348.739 -0.006 0.002 563.957 Approx polarizability: 935.719 -0.018 936.171 -0.007 0.0021491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 00:06:45 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 2. Leave Link 106 at Wed Aug 6 00:06:58 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718683864 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 00:07:11 2008, MaxMem= 1009254400 cpu: 5.8 (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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 00:07:35 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 00:07:49 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 00:08:01 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691811018 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691811018 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814776 Delta-E= -0.000000037577 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814776 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.32D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814863 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814863 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=1.46D-05 DE=-8.75D-10 OVMax= 2.88D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691815058 Delta-E= -0.000000001950 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691815058 IErMin= 4 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.276D+00 0.359D+00 0.374D+00 Coeff: -0.941D-02 0.276D+00 0.359D+00 0.374D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.91D-06 DE=-1.95D-09 OVMax= 1.19D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691815095 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691815095 IErMin= 5 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.821D-01 0.133D+00 0.229D+00 0.560D+00 Coeff: -0.429D-02 0.821D-01 0.133D+00 0.229D+00 0.560D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=1.61D-06 DE=-3.62D-10 OVMax= 3.98D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691815097 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691815097 IErMin= 6 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.688D-02 0.853D-02 0.692D-01 0.359D+00 0.570D+00 Coeff: -0.528D-03-0.688D-02 0.853D-02 0.692D-01 0.359D+00 0.570D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.42D-07 DE=-1.96D-11 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691815099 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691815099 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.154D-01-0.124D-01 0.143D-01 0.128D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.154D-01-0.124D-01 0.143D-01 0.128D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.43D-07 DE=-2.00D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691815097 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691815099 IErMin= 8 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.105D-01-0.107D-01-0.884D-04 0.406D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.279D-03-0.105D-01-0.107D-01-0.884D-04 0.406D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=1.51D-07 DE= 1.73D-11 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5112D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708262D+02 PE=-8.035082829949D+03 EE= 3.585370572585D+03 Leave Link 502 at Wed Aug 6 00:10:22 2008, MaxMem= 1009254400 cpu: 490.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54206818D-01 Leave Link 801 at Wed Aug 6 00:10:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.78D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.25D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.56D+02 Max=1.23D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=2.80D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.17D+02 Max=3.11D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.44D+02 Max=1.15D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.11D+03 Max=2.30D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.34D+03 Max=3.34D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.68D+03 Max=8.22D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=4.22D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.59D+04 Max=1.65D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.31D+04 Max=3.67D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.08D+05 Max=1.20D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.44D+05 Max=2.32D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.56D+05 Max=5.89D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.40D+06 Max=1.19D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.27D+06 Max=2.98D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.57D+06 Max=1.43D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.99D+06 Max=3.60D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.32D+06 Max=3.07D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.67D+06 Max=1.30D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.21D+06 Max=2.86D+08 LinEq1: Iter= 23 NonCon= 21 RMS=5.91D+06 Max=5.16D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.98D+06 Max=3.70D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.68D+06 Max=2.31D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.09D+06 Max=9.40D+07 LinEq1: Iter= 27 NonCon= 18 RMS=1.58D+06 Max=1.69D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.84D+06 Max=1.44D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.42D+06 Max=1.41D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.81D+06 Max=1.68D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.42D+06 Max=1.40D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.30D+06 Max=6.15D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.08D+05 Max=5.01D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.78D+05 Max=2.23D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.59D+05 Max=2.11D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.03D+05 Max=1.95D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.93D+05 Max=1.72D+07 LinEq1: Iter= 38 NonCon= 16 RMS=2.89D+05 Max=1.63D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.16D+05 Max=1.24D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.47D+05 Max=7.17D+06 LinEq1: Iter= 41 NonCon= 14 RMS=9.43D+04 Max=4.76D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.22D+04 Max=2.88D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.60D+04 Max=1.67D+06 LinEq1: Iter= 44 NonCon= 10 RMS=2.40D+04 Max=1.11D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.63D+04 Max=6.59D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.23D+04 Max=3.96D+05 LinEq1: Iter= 47 NonCon= 9 RMS=6.46D+03 Max=2.52D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.55D+03 Max=1.15D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.23D+03 Max=4.77D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.64D+02 Max=4.00D+04 LinEq1: Iter= 51 NonCon= 9 RMS=6.73D+02 Max=3.19D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.90D+02 Max=1.97D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.11D+02 Max=8.09D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.84D+02 Max=8.85D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.20D+01 Max=2.95D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.47D+01 Max=2.21D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.14D+01 Max=7.57D+02 LinEq1: Iter= 58 NonCon= 9 RMS=6.72D+00 Max=4.60D+02 LinEq1: Iter= 59 NonCon= 9 RMS=3.94D+00 Max=1.62D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.49D+00 Max=5.55D+01 LinEq1: Iter= 61 NonCon= 7 RMS=7.68D-01 Max=4.79D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.19D-01 Max=1.57D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.57D-01 Max=7.66D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.20D-02 Max=2.25D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.09D-02 Max=8.22D-01 LinEq1: Iter= 66 NonCon= 6 RMS=7.17D-03 Max=2.99D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.55D-03 Max=1.19D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.25D-03 Max=6.63D-02 LinEq1: Iter= 69 NonCon= 6 RMS=5.09D-04 Max=1.96D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.91D-04 Max=1.02D-02 LinEq1: Iter= 71 NonCon= 6 RMS=6.48D-05 Max=3.29D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.14D-05 Max=9.21D-04 LinEq1: Iter= 73 NonCon= 3 RMS=8.54D-06 Max=3.20D-04 LinEq1: Iter= 74 NonCon= 3 RMS=3.01D-06 Max=1.41D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.83D-07 Max=4.01D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.33D-07 Max=1.73D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.75D-07 Max=8.19D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.73D-08 Max=1.80D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.25D-08 Max=7.45D-07 LinEq1: Iter= 80 NonCon= 2 RMS=1.05D-08 Max=3.23D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.88D-09 Max=1.47D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.35D-09 Max=6.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348602D+03 2 0.189650D-01 0.348741D+03 3 -0.816148D-02 -0.111439D-01 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387286D+03 2 0.241544D-01 0.387465D+03 3 -0.111285D-01 -0.150078D-01 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414703D+03 2 0.286080D-01 0.414916D+03 3 -0.131886D-01 -0.180949D-01 0.815106D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467017D+03 2 0.400264D-01 0.467317D+03 3 0.570795D-01 -0.210656D-01 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737219D+03 2 -0.982106D+00 0.731737D+03 3 0.266138D+02 0.145215D+02 -0.189923D+06 Isotropic polarizability for W= 0.123144 -62817.98 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.320423D+03 2 0.132176D+02 0.416718D+03 3 0.134539D+00 0.397076D+00 -0.680048D+03 Isotropic polarizability for W= 0.140195 19.03 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153111D+05 2 0.472209D+02 0.156774D+05 3 -0.363003D+01 -0.303768D+02 0.419838D+04 Isotropic polarizability for W= 0.154452 11728.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348602D+03 0.189650D-01-0.816148D-02 2 0.189650D-01 0.348741D+03-0.111439D-01 3-0.816148D-02-0.111439D-01 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387286D+03 0.241544D-01-0.111285D-01 2 0.241544D-01 0.387465D+03-0.150078D-01 3-0.111285D-01-0.150078D-01 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414703D+03 0.286080D-01-0.131886D-01 2 0.286080D-01 0.414916D+03-0.180949D-01 3-0.131886D-01-0.180949D-01 0.815106D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467017D+03 0.400264D-01 0.570795D-01 2 0.400264D-01 0.467317D+03-0.210656D-01 3 0.570795D-01-0.210656D-01 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737219D+03-0.982106D+00 0.266138D+02 2-0.982106D+00 0.731737D+03 0.145215D+02 3 0.266138D+02 0.145215D+02-0.189923D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.320423D+03 0.132176D+02 0.134539D+00 2 0.132176D+02 0.416718D+03 0.397076D+00 3 0.134539D+00 0.397076D+00-0.680048D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153111D+05 0.472209D+02-0.363003D+01 2 0.472209D+02 0.156774D+05-0.303768D+02 3-0.363003D+01-0.303768D+02 0.419838D+04 Leave Link 1002 at Wed Aug 6 02:47:32 2008, MaxMem= 1009254400 cpu: 36745.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37259 -0.37257 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36907 -0.36907 -0.36079 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34780 -0.34506 -0.34502 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26073 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29274 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57383 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65536 0.65553 0.65637 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73991 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84197 0.84213 0.87837 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90133 0.90154 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98948 0.98954 1.02391 Alpha virt. eigenvalues -- 1.02420 1.04487 1.04500 1.08241 1.08574 Alpha virt. eigenvalues -- 1.08591 1.10359 1.10416 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80929 Alpha virt. eigenvalues -- 1.81022 2.80495 2.80647 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003134 -0.003150 -0.003256 0.080626 2 Ag -0.005371 18.912667 0.080626 0.080605 0.080744 -0.003217 3 Ag -0.003134 0.080626 18.607709 0.011281 0.048181 0.011462 4 Ag -0.003150 0.080605 0.011281 18.607755 0.048133 0.064538 5 Ag -0.003256 0.080744 0.048181 0.048133 18.608622 0.064944 6 Ag 0.080626 -0.003217 0.011462 0.064538 0.064944 18.608294 7 Ag 0.080602 -0.003210 0.064430 0.011452 0.064859 0.047941 8 Ag 0.080655 -0.003247 0.064542 0.011449 0.011513 0.011553 9 Ag 0.080611 -0.003206 0.011428 0.064452 0.011495 0.048139 10 Ag -0.003271 0.080724 0.048095 0.048162 0.011624 0.011516 7 8 9 10 1 Ag 0.080602 0.080655 0.080611 -0.003271 2 Ag -0.003210 -0.003247 -0.003206 0.080724 3 Ag 0.064430 0.064542 0.011428 0.048095 4 Ag 0.011452 0.011449 0.064452 0.048162 5 Ag 0.064859 0.011513 0.011495 0.011624 6 Ag 0.047941 0.011553 0.048139 0.011516 7 Ag 18.608090 0.048161 0.011460 0.011509 8 Ag 0.048161 18.608257 0.048085 0.065010 9 Ag 0.011460 0.048085 18.608029 0.064882 10 Ag 0.011509 0.065010 0.064882 18.608497 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055380 4 Ag 0.055323 5 Ag 0.053142 6 Ag 0.054205 7 Ag 0.054706 8 Ag 0.054023 9 Ag 0.054625 10 Ag 0.053251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055380 4 Ag 0.055323 5 Ag 0.053142 6 Ag 0.054205 7 Ag 0.054706 8 Ag 0.054023 9 Ag 0.054625 10 Ag 0.053251 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0005 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6552 YY= -194.6247 ZZ= -206.1154 XY= 0.0041 XZ= -0.0012 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8099 YY= 3.8404 ZZ= -7.6503 XY= 0.0041 XZ= -0.0012 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0186 YYY= -0.0089 ZZZ= -1991.3290 XYY= -0.0039 XXY= -0.0051 XXZ= -626.8971 XZZ= -0.0156 YZZ= -0.0088 YYZ= -626.7618 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.8612 YYYY= -2146.3367 ZZZZ=-17541.8609 XXXY= -0.1130 XXXZ= -0.0156 YYYX= -0.1212 YYYZ= -0.0237 ZZZX= -0.0624 ZZZY= -0.0597 XXYY= -715.2056 XXZZ= -3117.8586 YYZZ= -3117.5020 XXYZ= -0.0241 YYXZ= 0.0015 ZZXY= -0.0222 N-N= 2.451771868386D+03 E-N=-8.035082829462D+03 KE= 5.398934708262D+02 Exact polarizability: 348.602 0.019 348.741 -0.008 -0.011 563.949 Approx polarizability: 935.766 0.059 936.179 -0.038 -0.0481491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 02:47:44 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 1. Leave Link 106 at Wed Aug 6 02:48:00 2008, MaxMem= 1009254400 cpu: 13.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957411471 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 02:48:14 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 02:48:37 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 02:48:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 02:48:59 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816540 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816540 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820300 Delta-E= -0.000000037595 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820300 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.34D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820378 Delta-E= -0.000000000787 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820378 IErMin= 3 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=1.48D-05 DE=-7.87D-10 OVMax= 2.99D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820580 Delta-E= -0.000000002018 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820580 IErMin= 4 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.361D+00 0.372D+00 Coeff: -0.942D-02 0.277D+00 0.361D+00 0.372D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.95D-06 DE=-2.02D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820620 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820620 IErMin= 5 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.826D-01 0.133D+00 0.227D+00 0.561D+00 Coeff: -0.430D-02 0.826D-01 0.133D+00 0.227D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.63D-06 DE=-3.98D-10 OVMax= 3.99D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820623 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820623 IErMin= 6 ErrMin= 8.82D-08 ErrMax= 8.82D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.673D-02 0.873D-02 0.680D-01 0.359D+00 0.571D+00 Coeff: -0.534D-03-0.673D-02 0.873D-02 0.680D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.50D-07 DE=-2.46D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820622 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691820623 IErMin= 7 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.141D-01 0.130D+00 0.311D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.141D-01 0.130D+00 0.311D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.47D-07 DE= 6.37D-12 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820622 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691820623 IErMin= 8 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.188D-03 0.408D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.188D-03 0.408D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=1.50D-07 DE= 4.09D-12 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5137D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433865D+02 PE=-8.035329260735D+03 EE= 3.585493057995D+03 Leave Link 502 at Wed Aug 6 02:51:11 2008, MaxMem= 1009254400 cpu: 476.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205060D-01 Leave Link 801 at Wed Aug 6 02:51:22 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.26D+01 Max=3.89D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.44D+01 Max=7.46D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.41D+01 Max=3.91D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.73D+01 Max=1.17D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.29D+02 Max=1.29D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.72D+03 Max=1.85D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.01D+03 Max=1.32D+05 LinEq1: Iter= 9 NonCon= 21 RMS=2.44D+03 Max=2.57D+05 LinEq1: Iter= 10 NonCon= 21 RMS=5.87D+03 Max=4.05D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.43D+03 Max=7.60D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.92D+04 Max=1.51D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.22D+04 Max=3.25D+06 LinEq1: Iter= 14 NonCon= 21 RMS=8.50D+04 Max=8.05D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.27D+05 Max=1.71D+07 LinEq1: Iter= 16 NonCon= 21 RMS=6.37D+05 Max=4.91D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.87D+06 Max=2.03D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.43D+06 Max=1.61D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.77D+06 Max=2.74D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.17D+06 Max=2.84D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.84D+06 Max=1.54D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.52D+06 Max=2.38D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.90D+06 Max=3.53D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.86D+06 Max=4.97D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.40D+06 Max=5.06D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.02D+06 Max=1.69D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.39D+06 Max=1.30D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.94D+06 Max=1.87D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.46D+06 Max=2.20D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.30D+06 Max=1.64D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.39D+06 Max=1.12D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.26D+06 Max=8.90D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.11D+05 Max=4.97D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.78D+05 Max=4.18D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.84D+05 Max=1.74D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.80D+05 Max=1.90D+07 LinEq1: Iter= 37 NonCon= 17 RMS=1.84D+05 Max=9.50D+06 LinEq1: Iter= 38 NonCon= 16 RMS=1.56D+05 Max=7.21D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.52D+05 Max=8.24D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.07D+05 Max=4.93D+06 LinEq1: Iter= 41 NonCon= 14 RMS=8.02D+04 Max=6.74D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.09D+04 Max=2.74D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.82D+04 Max=2.24D+06 LinEq1: Iter= 44 NonCon= 11 RMS=1.60D+04 Max=8.70D+05 LinEq1: Iter= 45 NonCon= 10 RMS=1.55D+04 Max=8.24D+05 LinEq1: Iter= 46 NonCon= 9 RMS=9.17D+03 Max=4.57D+05 LinEq1: Iter= 47 NonCon= 9 RMS=7.62D+03 Max=2.64D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.30D+03 Max=1.75D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.72D+03 Max=5.98D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.37D+03 Max=5.15D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.60D+02 Max=3.27D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.55D+02 Max=2.50D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.46D+02 Max=1.33D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.77D+02 Max=8.48D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.03D+02 Max=4.10D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.15D+01 Max=3.22D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.59D+01 Max=8.36D+02 LinEq1: Iter= 58 NonCon= 9 RMS=8.06D+00 Max=2.97D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.60D+00 Max=2.35D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.73D+00 Max=9.87D+01 LinEq1: Iter= 61 NonCon= 7 RMS=9.03D-01 Max=5.01D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.77D-01 Max=1.98D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.84D-01 Max=1.07D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.79D-02 Max=2.28D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.44D-02 Max=1.09D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.48D-03 Max=3.51D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.40D-03 Max=1.67D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.94D-04 Max=5.77D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.96D-04 Max=1.84D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.13D-04 Max=9.58D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.84D-05 Max=4.17D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.67D-05 Max=1.44D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.82D-06 Max=4.18D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.66D-06 Max=1.32D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.64D-07 Max=5.63D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.36D-07 Max=1.46D-05 LinEq1: Iter= 77 NonCon= 3 RMS=7.50D-08 Max=4.23D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.33D-08 Max=1.67D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.40D-08 Max=6.37D-07 LinEq1: Iter= 80 NonCon= 2 RMS=4.88D-09 Max=1.99D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.97D-09 Max=5.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348564D+03 2 -0.379805D-02 0.348717D+03 3 0.823123D-02 0.236211D-02 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387241D+03 2 -0.480151D-02 0.387434D+03 3 0.983778D-02 0.179245D-02 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414652D+03 2 -0.561020D-02 0.414880D+03 3 0.878145D-02 -0.352890D-03 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466949D+03 2 -0.742469D-02 0.467268D+03 3 -0.246840D+00 -0.117933D+00 0.229522D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739928D+03 2 0.101429D+00 0.730171D+03 3 -0.585535D+02 -0.163934D+02 -0.192101D+06 Isotropic polarizability for W= 0.123144 -63543.78 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.289016D+03 2 -0.201819D+01 0.405260D+03 3 -0.104747D+00 -0.187871D+00 -0.680347D+03 Isotropic polarizability for W= 0.140195 4.64 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152281D+05 2 -0.136585D+02 0.155767D+05 3 0.103282D+02 0.275090D+02 0.412267D+04 Isotropic polarizability for W= 0.154452 11642.49 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348564D+03-0.379805D-02 0.823123D-02 2-0.379805D-02 0.348717D+03 0.236211D-02 3 0.823123D-02 0.236211D-02 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387241D+03-0.480151D-02 0.983778D-02 2-0.480151D-02 0.387434D+03 0.179245D-02 3 0.983778D-02 0.179245D-02 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414652D+03-0.561020D-02 0.878145D-02 2-0.561020D-02 0.414880D+03-0.352890D-03 3 0.878145D-02-0.352890D-03 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466949D+03-0.742469D-02-0.246840D+00 2-0.742469D-02 0.467268D+03-0.117933D+00 3-0.246840D+00-0.117933D+00 0.229522D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739928D+03 0.101429D+00-0.585535D+02 2 0.101429D+00 0.730171D+03-0.163934D+02 3-0.585535D+02-0.163934D+02-0.192101D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.289016D+03-0.201819D+01-0.104747D+00 2-0.201819D+01 0.405260D+03-0.187871D+00 3-0.104747D+00-0.187871D+00-0.680347D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152281D+05-0.136585D+02 0.103282D+02 2-0.136585D+02 0.155767D+05 0.275090D+02 3 0.103282D+02 0.275090D+02 0.412267D+04 Leave Link 1002 at Wed Aug 6 05:25:19 2008, MaxMem= 1009254400 cpu: 36145.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37754 -0.37262 -0.37257 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36907 -0.36081 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15138 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20835 0.20838 0.24060 Alpha virt. eigenvalues -- 0.24062 0.25177 0.26073 0.26079 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29275 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56137 0.56147 0.57386 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65535 0.65562 0.65642 0.65680 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71190 0.71192 0.73423 0.73432 0.73991 Alpha virt. eigenvalues -- 0.73998 0.78380 0.84197 0.84219 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90139 0.90153 0.93189 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98949 0.98960 1.02395 Alpha virt. eigenvalues -- 1.02421 1.04490 1.04501 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10379 1.10402 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56186 1.67324 1.80962 Alpha virt. eigenvalues -- 1.80969 2.80548 2.80560 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003169 -0.003143 -0.003233 0.080635 2 Ag -0.005375 18.912630 0.080623 0.080618 0.080729 -0.003234 3 Ag -0.003169 0.080623 18.607753 0.011261 0.048151 0.011462 4 Ag -0.003143 0.080618 0.011261 18.607710 0.048132 0.064495 5 Ag -0.003233 0.080729 0.048151 0.048132 18.608517 0.064894 6 Ag 0.080635 -0.003234 0.011462 0.064495 0.064894 18.608204 7 Ag 0.080620 -0.003214 0.064529 0.011455 0.064880 0.047970 8 Ag 0.080572 -0.003200 0.064499 0.011469 0.011513 0.011493 9 Ag 0.080615 -0.003230 0.011483 0.064500 0.011521 0.048226 10 Ag -0.003214 0.080771 0.048181 0.048147 0.011635 0.011514 7 8 9 10 1 Ag 0.080620 0.080572 0.080615 -0.003214 2 Ag -0.003214 -0.003200 -0.003230 0.080771 3 Ag 0.064529 0.064499 0.011483 0.048181 4 Ag 0.011455 0.011469 0.064500 0.048147 5 Ag 0.064880 0.011513 0.011521 0.011635 6 Ag 0.047970 0.011493 0.048226 0.011514 7 Ag 18.608222 0.048179 0.011509 0.011507 8 Ag 0.048179 18.608264 0.047835 0.064811 9 Ag 0.011509 0.047835 18.608303 0.064874 10 Ag 0.011507 0.064811 0.064874 18.608611 Mulliken atomic charges: 1 1 Ag -0.217503 2 Ag -0.217118 3 Ag 0.055227 4 Ag 0.055355 5 Ag 0.053262 6 Ag 0.054342 7 Ag 0.054343 8 Ag 0.054565 9 Ag 0.054363 10 Ag 0.053165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217503 2 Ag -0.217118 3 Ag 0.055227 4 Ag 0.055355 5 Ag 0.053262 6 Ag 0.054342 7 Ag 0.054343 8 Ag 0.054565 9 Ag 0.054363 10 Ag 0.053165 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6582 YY= -194.6266 ZZ= -206.1145 XY= -0.0009 XZ= 0.0034 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8082 YY= 3.8398 ZZ= -7.6481 XY= -0.0009 XZ= 0.0034 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0992 YYY= -0.0215 ZZZ= -1991.3286 XYY= 0.0286 XXY= -0.0058 XXZ= -626.9035 XZZ= 0.0574 YZZ= -0.0016 YYZ= -626.7582 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.2078 YYYY= -2146.3479 ZZZZ=-17541.8566 XXXY= 0.0137 XXXZ= 0.2693 YYYX= 0.0212 YYYZ= -0.0442 ZZZX= 0.3884 ZZZY= -0.0189 XXYY= -715.1127 XXZZ= -3117.7797 YYZZ= -3117.4501 XXYZ= -0.0011 YYXZ= 0.0758 ZZXY= 0.0006 N-N= 2.451895741147D+03 E-N=-8.035329261119D+03 KE= 5.398935433865D+02 Exact polarizability: 348.564 -0.004 348.717 0.008 0.002 563.931 Approx polarizability: 935.633 -0.015 936.122 0.054 0.0231491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 05:25:31 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 2. Leave Link 106 at Wed Aug 6 05:25:43 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718816536 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 05:25:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 05:26:18 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 05:26:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 05:26:41 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691811433 DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691811433 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691815193 Delta-E= -0.000000037604 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691815193 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.31D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691815271 Delta-E= -0.000000000778 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691815271 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.47D-05 DE=-7.78D-10 OVMax= 2.99D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691815473 Delta-E= -0.000000002015 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691815473 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.92D-06 DE=-2.01D-09 OVMax= 1.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691815510 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691815510 IErMin= 5 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.60D-06 DE=-3.73D-10 OVMax= 3.98D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691815511 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691815511 IErMin= 6 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.690D-02 0.852D-02 0.684D-01 0.359D+00 0.571D+00 Coeff: -0.528D-03-0.690D-02 0.852D-02 0.684D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.39D-07 DE=-8.64D-12 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691815517 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691815517 IErMin= 7 ErrMin= 3.85D-08 ErrMax= 3.85D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.154D-01-0.124D-01 0.140D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.154D-01-0.124D-01 0.140D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.44D-07 DE=-6.23D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691815515 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691815517 IErMin= 8 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.187D-03 0.406D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.187D-03 0.406D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.52D-07 DE= 2.14D-11 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1458.04691816 A.U. after 8 cycles Convg = 0.5133D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708040D+02 PE=-8.035082855995D+03 EE= 3.585370585383D+03 Leave Link 502 at Wed Aug 6 05:28:53 2008, MaxMem= 1009254400 cpu: 478.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54197046D-01 Leave Link 801 at Wed Aug 6 05:29:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.31D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.18D+02 Max=3.13D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.51D+02 Max=1.17D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.12D+03 Max=2.32D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.36D+03 Max=3.40D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.73D+03 Max=8.28D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D+03 Max=3.85D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.61D+04 Max=1.64D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.04D+04 Max=3.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.16D+05 Max=1.31D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.44D+05 Max=2.48D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.02D+05 Max=5.16D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.02D+06 Max=9.16D+07 LinEq1: Iter= 17 NonCon= 21 RMS=3.62D+06 Max=2.83D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.48D+06 Max=1.18D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.48D+06 Max=2.78D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.97D+06 Max=3.46D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.75D+06 Max=1.75D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.26D+06 Max=2.61D+08 LinEq1: Iter= 23 NonCon= 21 RMS=6.92D+06 Max=6.88D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.48D+06 Max=3.69D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.44D+06 Max=1.98D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.20D+06 Max=1.10D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.16D+06 Max=9.80D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.40D+06 Max=1.43D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.35D+06 Max=1.61D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.99D+06 Max=1.29D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.69D+06 Max=1.62D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.13D+06 Max=6.65D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.83D+05 Max=4.63D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.62D+05 Max=3.11D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.69D+05 Max=1.85D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.01D+05 Max=2.34D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.62D+05 Max=1.72D+07 LinEq1: Iter= 38 NonCon= 16 RMS=1.94D+05 Max=1.04D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.52D+05 Max=6.14D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.16D+05 Max=6.23D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.37D+04 Max=2.67D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.50D+04 Max=1.78D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.37D+04 Max=1.71D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.25D+04 Max=1.10D+06 LinEq1: Iter= 45 NonCon= 10 RMS=1.27D+04 Max=6.71D+05 LinEq1: Iter= 46 NonCon= 9 RMS=9.35D+03 Max=4.96D+05 LinEq1: Iter= 47 NonCon= 9 RMS=5.76D+03 Max=2.47D+05 LinEq1: Iter= 48 NonCon= 9 RMS=3.80D+03 Max=1.01D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.23D+03 Max=5.24D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.43D+02 Max=4.15D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.28D+02 Max=3.41D+04 LinEq1: Iter= 52 NonCon= 9 RMS=3.78D+02 Max=1.24D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.10D+02 Max=6.46D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.92D+02 Max=8.28D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.76D+01 Max=3.09D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.03D+01 Max=1.60D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.31D+01 Max=5.37D+02 LinEq1: Iter= 58 NonCon= 9 RMS=6.98D+00 Max=3.02D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.20D+00 Max=1.45D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.53D+00 Max=7.55D+01 LinEq1: Iter= 61 NonCon= 7 RMS=8.07D-01 Max=4.61D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.33D-01 Max=1.97D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.71D-01 Max=9.69D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.50D-02 Max=2.18D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.22D-02 Max=1.37D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.21D-03 Max=3.41D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.41D-03 Max=1.66D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.36D-03 Max=9.33D-02 LinEq1: Iter= 69 NonCon= 6 RMS=5.73D-04 Max=3.27D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.06D-04 Max=1.33D-02 LinEq1: Iter= 71 NonCon= 5 RMS=7.63D-05 Max=3.76D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.39D-05 Max=1.13D-03 LinEq1: Iter= 73 NonCon= 3 RMS=8.62D-06 Max=3.98D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.91D-06 Max=1.48D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.03D-07 Max=4.32D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.74D-07 Max=1.03D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.04D-07 Max=4.54D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.20D-08 Max=1.62D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.60D-08 Max=7.63D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.96D-09 Max=2.85D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.95D-09 Max=1.26D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.91D-10 Max=5.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348595D+03 2 0.189623D-01 0.348748D+03 3 -0.671635D-02 -0.125900D-01 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387279D+03 2 0.241491D-01 0.387472D+03 3 -0.904301D-02 -0.170911D-01 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414696D+03 2 0.285984D-01 0.414924D+03 3 -0.110855D-01 -0.201981D-01 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467008D+03 2 0.399662D-01 0.467327D+03 3 -0.462008D-01 0.830687D-01 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739570D+03 2 -0.983482D+00 0.729878D+03 3 0.747865D+00 0.357172D+02 -0.189978D+06 Isotropic polarizability for W= 0.123144 -62836.06 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.312405D+03 2 0.134386D+02 0.423091D+03 3 0.353367D+00 0.219256D+00 -0.680050D+03 Isotropic polarizability for W= 0.140195 18.48 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153179D+05 2 0.471842D+02 0.156701D+05 3 -0.250407D+02 -0.837574D+01 0.419822D+04 Isotropic polarizability for W= 0.154452 11728.76 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348595D+03 0.189623D-01-0.671635D-02 2 0.189623D-01 0.348748D+03-0.125900D-01 3-0.671635D-02-0.125900D-01 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387279D+03 0.241491D-01-0.904301D-02 2 0.241491D-01 0.387472D+03-0.170911D-01 3-0.904301D-02-0.170911D-01 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414696D+03 0.285984D-01-0.110855D-01 2 0.285984D-01 0.414924D+03-0.201981D-01 3-0.110855D-01-0.201981D-01 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467008D+03 0.399662D-01-0.462008D-01 2 0.399662D-01 0.467327D+03 0.830687D-01 3-0.462008D-01 0.830687D-01 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739570D+03-0.983482D+00 0.747865D+00 2-0.983482D+00 0.729878D+03 0.357172D+02 3 0.747865D+00 0.357172D+02-0.189978D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.312405D+03 0.134386D+02 0.353367D+00 2 0.134386D+02 0.423091D+03 0.219256D+00 3 0.353367D+00 0.219256D+00-0.680050D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153179D+05 0.471842D+02-0.250407D+02 2 0.471842D+02 0.156701D+05-0.837574D+01 3-0.250407D+02-0.837574D+01 0.419822D+04 Leave Link 1002 at Wed Aug 6 08:04:06 2008, MaxMem= 1009254400 cpu: 36523.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37753 -0.37260 -0.37256 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36908 -0.36906 -0.36080 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35652 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34504 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24060 0.25175 0.26070 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29259 0.29273 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56135 0.56146 0.57383 0.57409 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65532 0.65558 0.65635 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73996 0.78379 0.84194 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87843 0.88937 0.90136 0.90151 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98945 0.98957 1.02392 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04500 1.08240 1.08575 Alpha virt. eigenvalues -- 1.08591 1.10375 1.10400 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80969 Alpha virt. eigenvalues -- 1.80982 2.80560 2.80582 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003180 -0.003158 -0.003248 0.080626 2 Ag -0.005371 18.912667 0.080601 0.080619 0.080730 -0.003217 3 Ag -0.003180 0.080601 18.607674 0.011266 0.048173 0.011463 4 Ag -0.003158 0.080619 0.011266 18.607785 0.048133 0.064541 5 Ag -0.003248 0.080730 0.048173 0.048133 18.608593 0.064940 6 Ag 0.080626 -0.003217 0.011463 0.064541 0.064940 18.608294 7 Ag 0.080609 -0.003200 0.064484 0.011441 0.064845 0.047912 8 Ag 0.080655 -0.003247 0.064619 0.011459 0.011502 0.011553 9 Ag 0.080604 -0.003215 0.011457 0.064466 0.011506 0.048168 10 Ag -0.003225 0.080749 0.048096 0.048169 0.011640 0.011515 7 8 9 10 1 Ag 0.080609 0.080655 0.080604 -0.003225 2 Ag -0.003200 -0.003247 -0.003215 0.080749 3 Ag 0.064484 0.064619 0.011457 0.048096 4 Ag 0.011441 0.011459 0.064466 0.048169 5 Ag 0.064845 0.011502 0.011506 0.011640 6 Ag 0.047912 0.011553 0.048168 0.011515 7 Ag 18.608019 0.048295 0.011460 0.011480 8 Ag 0.048295 18.608256 0.047952 0.064933 9 Ag 0.011460 0.047952 18.608100 0.064828 10 Ag 0.011480 0.064933 0.064828 18.608532 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055347 4 Ag 0.055279 5 Ag 0.053186 6 Ag 0.054205 7 Ag 0.054655 8 Ag 0.054024 9 Ag 0.054676 10 Ag 0.053284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055347 4 Ag 0.055279 5 Ag 0.053186 6 Ag 0.054205 7 Ag 0.054655 8 Ag 0.054024 9 Ag 0.054676 10 Ag 0.053284 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0003 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6557 YY= -194.6241 ZZ= -206.1154 XY= 0.0041 XZ= 0.0006 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8094 YY= 3.8410 ZZ= -7.6503 XY= 0.0041 XZ= 0.0006 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0466 YYY= -0.0741 ZZZ= -1991.3290 XYY= 0.0127 XXY= -0.0217 XXZ= -626.9020 XZZ= 0.0173 YZZ= -0.0417 YYZ= -626.7568 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5288 YYYY= -2146.6692 ZZZZ=-17541.8603 XXXY= -0.1209 XXXZ= 0.1372 YYYX= -0.1133 YYYZ= -0.1764 ZZZX= 0.1426 ZZZY= -0.2649 XXYY= -715.2056 XXZZ= -3117.8450 YYZZ= -3117.5156 XXYZ= -0.0498 YYXZ= 0.0272 ZZXY= -0.0223 N-N= 2.451771881654D+03 E-N=-8.035082855532D+03 KE= 5.398934708040D+02 Exact polarizability: 348.595 0.019 348.748 -0.007 -0.013 563.949 Approx polarizability: 935.727 0.059 936.217 -0.028 -0.0591491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 08:04:19 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 1. Leave Link 106 at Wed Aug 6 08:04:31 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957278916 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 08:04:42 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 08:05:05 2008, MaxMem= 1009254400 cpu: 46.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 08:05:17 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 08:05:29 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816115 DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816115 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691819875 Delta-E= -0.000000037601 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691819875 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691819955 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691819955 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.547D+00 Coeff: -0.105D-01 0.464D+00 0.547D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=1.47D-05 DE=-8.05D-10 OVMax= 2.96D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820158 Delta-E= -0.000000002030 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820158 IErMin= 4 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.276D+00 0.360D+00 0.373D+00 Coeff: -0.941D-02 0.276D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.94D-06 DE=-2.03D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820194 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820194 IErMin= 5 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.824D-01 0.133D+00 0.228D+00 0.560D+00 Coeff: -0.430D-02 0.824D-01 0.133D+00 0.228D+00 0.560D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=1.65D-06 DE=-3.53D-10 OVMax= 4.01D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820198 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820198 IErMin= 6 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.675D-02 0.872D-02 0.688D-01 0.359D+00 0.570D+00 Coeff: -0.534D-03-0.675D-02 0.872D-02 0.688D-01 0.359D+00 0.570D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=8.55D-07 DE=-3.87D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820200 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691820200 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 3.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff-Com: 0.573D+00 Coeff: 0.245D-03-0.153D-01-0.123D-01 0.143D-01 0.130D+00 0.310D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.46D-07 DE=-2.09D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820198 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691820200 IErMin= 8 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 2.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.143D-03 0.407D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.143D-03 0.407D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.49D-07 DE= 1.27D-11 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1458.04691820 A.U. after 8 cycles Convg = 0.5128D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935434077D+02 PE=-8.035329234685D+03 EE= 3.585493045184D+03 Leave Link 502 at Wed Aug 6 08:07:43 2008, MaxMem= 1009254400 cpu: 474.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54215167D-01 Leave Link 801 at Wed Aug 6 08:07:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.26D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.26D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.38D+01 Max=4.30D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.69D+01 Max=1.17D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.34D+02 Max=1.29D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.73D+03 Max=1.87D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.01D+03 Max=1.33D+05 LinEq1: Iter= 9 NonCon= 21 RMS=2.50D+03 Max=2.36D+05 LinEq1: Iter= 10 NonCon= 21 RMS=5.58D+03 Max=4.05D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.22D+03 Max=8.59D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.56D+04 Max=1.43D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.12D+04 Max=3.97D+06 LinEq1: Iter= 14 NonCon= 21 RMS=7.39D+04 Max=7.15D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.26D+05 Max=1.83D+07 LinEq1: Iter= 16 NonCon= 21 RMS=6.38D+05 Max=5.00D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.95D+06 Max=2.14D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.43D+06 Max=1.61D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.76D+06 Max=2.79D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.17D+06 Max=2.83D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.82D+06 Max=1.63D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.03D+06 Max=2.53D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.15D+06 Max=3.82D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.96D+06 Max=5.74D+08 LinEq1: Iter= 25 NonCon= 18 RMS=9.55D+06 Max=6.08D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.00D+06 Max=1.34D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.42D+06 Max=1.45D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.86D+06 Max=1.61D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.12D+06 Max=2.01D+08 LinEq1: Iter= 30 NonCon= 18 RMS=3.31D+06 Max=2.31D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.27D+06 Max=1.84D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.25D+06 Max=8.69D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.08D+05 Max=4.89D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.18D+05 Max=3.29D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.63D+05 Max=1.75D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.65D+05 Max=1.91D+07 LinEq1: Iter= 37 NonCon= 18 RMS=2.15D+05 Max=9.64D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.79D+05 Max=7.23D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.87D+05 Max=8.57D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.15D+05 Max=3.99D+06 LinEq1: Iter= 41 NonCon= 13 RMS=8.28D+04 Max=7.16D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.54D+04 Max=2.46D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.69D+04 Max=1.95D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.43D+04 Max=8.31D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.40D+04 Max=6.00D+05 LinEq1: Iter= 46 NonCon= 9 RMS=9.60D+03 Max=4.61D+05 LinEq1: Iter= 47 NonCon= 9 RMS=7.48D+03 Max=2.53D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.74D+03 Max=1.28D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.70D+03 Max=6.54D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.33D+03 Max=4.96D+04 LinEq1: Iter= 51 NonCon= 9 RMS=6.90D+02 Max=2.73D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.74D+02 Max=2.11D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.00D+02 Max=1.20D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.57D+02 Max=8.73D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.02D+02 Max=5.00D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.00D+01 Max=3.27D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.56D+01 Max=9.57D+02 LinEq1: Iter= 58 NonCon= 9 RMS=8.10D+00 Max=2.94D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.61D+00 Max=2.47D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.66D+00 Max=7.60D+01 LinEq1: Iter= 61 NonCon= 6 RMS=8.20D-01 Max=4.96D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.20D-01 Max=1.60D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.61D-01 Max=7.50D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.59D-02 Max=3.70D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.35D-02 Max=9.56D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.87D-03 Max=3.41D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.36D-03 Max=1.57D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.04D-03 Max=4.45D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.12D-04 Max=1.42D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.91D-04 Max=8.73D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.78D-05 Max=3.59D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.59D-05 Max=1.44D-03 LinEq1: Iter= 73 NonCon= 3 RMS=8.44D-06 Max=3.87D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.89D-06 Max=1.29D-04 LinEq1: Iter= 75 NonCon= 3 RMS=1.01D-06 Max=5.63D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.93D-07 Max=1.40D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.19D-07 Max=5.30D-06 LinEq1: Iter= 78 NonCon= 3 RMS=6.13D-08 Max=2.97D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.63D-08 Max=5.65D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.50D-09 Max=2.09D-07 LinEq1: Iter= 81 NonCon= 1 RMS=2.89D-09 Max=1.11D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.95D-10 Max=2.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348571D+03 2 -0.379536D-02 0.348710D+03 3 0.679170D-02 0.380256D-02 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387248D+03 2 -0.479615D-02 0.387427D+03 3 0.775525D-02 0.387270D-02 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414660D+03 2 -0.560070D-02 0.414873D+03 3 0.665341D-02 0.177535D-02 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466959D+03 2 -0.736445D-02 0.467258D+03 3 -0.143950D+00 -0.221677D+00 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737574D+03 2 0.995076D-01 0.732034D+03 3 -0.311339D+02 -0.386612D+02 -0.192051D+06 Isotropic polarizability for W= 0.123144 -63527.27 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.297335D+03 2 -0.223394D+01 0.398676D+03 3 -0.324330D+00 -0.108373D-01 -0.680345D+03 Isotropic polarizability for W= 0.140195 5.22 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152217D+05 2 -0.136231D+02 0.155835D+05 3 0.313268D+02 0.594002D+01 0.412282D+04 Isotropic polarizability for W= 0.154452 11642.67 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348571D+03-0.379536D-02 0.679170D-02 2-0.379536D-02 0.348710D+03 0.380256D-02 3 0.679170D-02 0.380256D-02 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387248D+03-0.479615D-02 0.775525D-02 2-0.479615D-02 0.387427D+03 0.387270D-02 3 0.775525D-02 0.387270D-02 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414660D+03-0.560070D-02 0.665341D-02 2-0.560070D-02 0.414873D+03 0.177535D-02 3 0.665341D-02 0.177535D-02 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466959D+03-0.736445D-02-0.143950D+00 2-0.736445D-02 0.467258D+03-0.221677D+00 3-0.143950D+00-0.221677D+00 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737574D+03 0.995076D-01-0.311339D+02 2 0.995076D-01 0.732034D+03-0.386612D+02 3-0.311339D+02-0.386612D+02-0.192051D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.297335D+03-0.223394D+01-0.324330D+00 2-0.223394D+01 0.398676D+03-0.108373D-01 3-0.324330D+00-0.108373D-01-0.680345D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152217D+05-0.136231D+02 0.313268D+02 2-0.136231D+02 0.155835D+05 0.594002D+01 3 0.313268D+02 0.594002D+01 0.412282D+04 Leave Link 1002 at Wed Aug 6 10:43:12 2008, MaxMem= 1009254400 cpu: 36416.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37259 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23869 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00381 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20837 0.20837 0.24056 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26076 0.26077 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29276 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56138 0.56147 0.57386 0.57410 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65538 0.65558 0.65643 0.65680 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71191 0.71192 0.73423 0.73432 0.73993 Alpha virt. eigenvalues -- 0.73996 0.78380 0.84200 0.84216 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90136 0.90156 0.93190 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98951 0.98957 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10362 1.10418 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56187 1.67324 1.80919 Alpha virt. eigenvalues -- 1.81012 2.80479 2.80629 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003123 -0.003135 -0.003241 0.080635 2 Ag -0.005375 18.912630 0.080648 0.080604 0.080743 -0.003234 3 Ag -0.003123 0.080648 18.607788 0.011276 0.048159 0.011461 4 Ag -0.003135 0.080604 0.011276 18.607680 0.048132 0.064492 5 Ag -0.003241 0.080743 0.048159 0.048132 18.608547 0.064898 6 Ag 0.080635 -0.003234 0.011461 0.064492 0.064898 18.608204 7 Ag 0.080613 -0.003224 0.064475 0.011466 0.064894 0.047999 8 Ag 0.080572 -0.003200 0.064421 0.011459 0.011523 0.011493 9 Ag 0.080622 -0.003220 0.011454 0.064486 0.011510 0.048197 10 Ag -0.003260 0.080746 0.048180 0.048139 0.011619 0.011515 7 8 9 10 1 Ag 0.080613 0.080572 0.080622 -0.003260 2 Ag -0.003224 -0.003200 -0.003220 0.080746 3 Ag 0.064475 0.064421 0.011454 0.048180 4 Ag 0.011466 0.011459 0.064486 0.048139 5 Ag 0.064894 0.011523 0.011510 0.011619 6 Ag 0.047999 0.011493 0.048197 0.011515 7 Ag 18.608293 0.048045 0.011509 0.011536 8 Ag 0.048045 18.608265 0.047970 0.064889 9 Ag 0.011509 0.047970 18.608232 0.064927 10 Ag 0.011536 0.064889 0.064927 18.608576 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055260 4 Ag 0.055399 5 Ag 0.053218 6 Ag 0.054342 7 Ag 0.054394 8 Ag 0.054564 9 Ag 0.054313 10 Ag 0.053132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055260 4 Ag 0.055399 5 Ag 0.053218 6 Ag 0.054342 7 Ag 0.054394 8 Ag 0.054564 9 Ag 0.054313 10 Ag 0.053132 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0003 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6577 YY= -194.6271 ZZ= -206.1145 XY= -0.0009 XZ= 0.0016 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8087 YY= 3.8393 ZZ= -7.6481 XY= -0.0009 XZ= 0.0016 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0340 YYY= 0.0437 ZZZ= -1991.3287 XYY= 0.0120 XXY= 0.0108 XXZ= -626.8985 XZZ= 0.0245 YZZ= 0.0313 YYZ= -626.7632 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5400 YYYY= -2146.0156 ZZZZ=-17541.8573 XXXY= 0.0216 XXXZ= 0.1166 YYYX= 0.0133 YYYZ= 0.1085 ZZZX= 0.1835 ZZZY= 0.1862 XXYY= -715.1126 XXZZ= -3117.7933 YYZZ= -3117.4366 XXYZ= 0.0245 YYXZ= 0.0502 ZZXY= 0.0007 N-N= 2.451895727892D+03 E-N=-8.035329235084D+03 KE= 5.398935434077D+02 Exact polarizability: 348.571 -0.004 348.710 0.007 0.004 563.931 Approx polarizability: 935.671 -0.015 936.084 0.043 0.0341491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 10:43:24 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 2. Leave Link 106 at Wed Aug 6 10:43:36 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744276380 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 10:43:47 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 10:44:10 2008, MaxMem= 1009254400 cpu: 46.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 10:44:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 10:44:33 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691803829 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691803829 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808445 Delta-E= -0.000000046154 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808445 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.86D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808533 Delta-E= -0.000000000887 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808533 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-02 0.456D+00 0.553D+00 Coeff: -0.882D-02 0.456D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=1.12D-05 DE=-8.87D-10 OVMax= 3.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691808705 Delta-E= -0.000000001717 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691808705 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.87D-06 DE=-1.72D-09 OVMax= 1.32D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691808773 Delta-E= -0.000000000679 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691808773 IErMin= 5 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.681D-01 0.145D+00 0.193D+00 0.597D+00 Coeff: -0.362D-02 0.681D-01 0.145D+00 0.193D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.82D-06 DE=-6.79D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691808780 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691808780 IErMin= 6 ErrMin= 7.91D-08 ErrMax= 7.91D-08 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.189D-01 0.903D-02 0.451D-01 0.362D+00 0.603D+00 Coeff: -0.281D-03-0.189D-01 0.903D-02 0.451D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-7.19D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691808777 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691808780 IErMin= 7 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.643D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.12D-07 DE= 2.73D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691808780 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691808780 IErMin= 8 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 4.44D-14 BMatP= 3.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.709D-02-0.871D-02-0.752D-02-0.463D-02 0.323D-01 Coeff-Com: 0.285D+00 0.711D+00 Coeff: 0.250D-03-0.709D-02-0.871D-02-0.752D-02-0.463D-02 0.323D-01 Coeff: 0.285D+00 0.711D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.08D-07 DE=-2.41D-11 OVMax= 8.49D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.5850D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935438700D+02 PE=-8.035286878998D+03 EE= 3.585471989402D+03 Leave Link 502 at Wed Aug 6 10:46:44 2008, MaxMem= 1009254400 cpu: 475.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54212545D-01 Leave Link 801 at Wed Aug 6 10:46:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.85D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.43D+02 Max=1.51D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.71D+02 Max=7.09D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.54D+03 Max=1.26D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.14D+03 Max=2.26D+05 LinEq1: Iter= 8 NonCon= 21 RMS=4.30D+03 Max=4.59D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.13D+04 Max=8.68D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.39D+03 Max=4.88D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.61D+04 Max=1.43D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.62D+04 Max=4.47D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.63D+05 Max=1.46D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.54D+05 Max=2.58D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.36D+05 Max=5.58D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.55D+06 Max=1.27D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.25D+06 Max=3.16D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.45D+06 Max=1.01D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.74D+06 Max=1.05D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.38D+06 Max=2.71D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.47D+06 Max=1.36D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.80D+06 Max=1.55D+08 LinEq1: Iter= 23 NonCon= 21 RMS=3.14D+06 Max=2.52D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.19D+06 Max=4.44D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.20D+06 Max=4.48D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.05D+06 Max=9.75D+07 LinEq1: Iter= 27 NonCon= 18 RMS=1.01D+06 Max=6.00D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.41D+06 Max=9.66D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.49D+06 Max=1.20D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.61D+06 Max=1.59D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.25D+06 Max=1.10D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.04D+06 Max=7.92D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.36D+05 Max=3.21D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.04D+05 Max=2.08D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.79D+05 Max=1.76D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.00D+05 Max=1.61D+07 LinEq1: Iter= 37 NonCon= 16 RMS=2.87D+05 Max=1.38D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.08D+05 Max=7.95D+06 LinEq1: Iter= 39 NonCon= 15 RMS=2.08D+05 Max=1.35D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.45D+05 Max=5.74D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.40D+05 Max=1.09D+07 LinEq1: Iter= 42 NonCon= 12 RMS=6.43D+04 Max=2.46D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.95D+04 Max=2.23D+06 LinEq1: Iter= 44 NonCon= 11 RMS=4.07D+04 Max=2.19D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.52D+04 Max=1.82D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.66D+04 Max=1.11D+06 LinEq1: Iter= 47 NonCon= 9 RMS=1.08D+04 Max=4.13D+05 LinEq1: Iter= 48 NonCon= 9 RMS=6.37D+03 Max=1.39D+05 LinEq1: Iter= 49 NonCon= 9 RMS=4.28D+03 Max=1.46D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.55D+03 Max=5.26D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.97D+02 Max=3.68D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.49D+02 Max=1.99D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.53D+02 Max=1.70D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.99D+02 Max=8.60D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.20D+01 Max=4.75D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.91D+01 Max=3.01D+03 LinEq1: Iter= 57 NonCon= 9 RMS=3.16D+01 Max=1.05D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.60D+01 Max=6.69D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.28D+00 Max=2.11D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.08D+00 Max=7.84D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.30D-01 Max=4.05D+01 LinEq1: Iter= 62 NonCon= 6 RMS=5.00D-01 Max=4.29D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.81D-01 Max=1.53D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.47D-02 Max=2.56D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.91D-02 Max=1.32D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.02D-03 Max=3.07D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.94D-03 Max=1.19D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.33D-03 Max=5.07D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.81D-04 Max=2.90D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.24D-04 Max=1.04D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.02D-05 Max=3.38D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.78D-05 Max=1.04D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.87D-06 Max=3.36D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.71D-06 Max=1.22D-04 LinEq1: Iter= 75 NonCon= 3 RMS=9.33D-07 Max=5.27D-05 LinEq1: Iter= 76 NonCon= 3 RMS=4.75D-07 Max=2.55D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.64D-07 Max=8.67D-06 LinEq1: Iter= 78 NonCon= 3 RMS=6.38D-08 Max=2.38D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.23D-08 Max=8.74D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.59D-09 Max=2.70D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.05D-09 Max=1.39D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.06D-09 Max=4.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348574D+03 2 0.152860D-02 0.348720D+03 3 0.655963D-02 0.212049D-02 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387251D+03 2 0.206749D-02 0.387437D+03 3 0.745364D-02 0.151315D-02 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414662D+03 2 0.293568D-02 0.414883D+03 3 0.649726D-02 -0.501012D-03 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466961D+03 2 0.724394D-02 0.467270D+03 3 -0.168219D+00 -0.142996D+00 0.228946D+04 Isotropic polarizability for W= 0.088645 1074.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737863D+03 2 -0.914471D+00 0.730398D+03 3 -0.443240D+02 -0.259941D+02 -0.196999D+06 Isotropic polarizability for W= 0.123144 -65176.80 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306661D+03 2 0.608440D+01 0.412375D+03 3 0.340356D+00 0.390217D+00 -0.680001D+03 Isotropic polarizability for W= 0.140195 13.01 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152224D+05 2 -0.305194D+02 0.155774D+05 3 -0.712675D+01 -0.120220D+02 0.424689D+04 Isotropic polarizability for W= 0.154452 11682.23 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348574D+03 0.152860D-02 0.655963D-02 2 0.152860D-02 0.348720D+03 0.212049D-02 3 0.655963D-02 0.212049D-02 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387251D+03 0.206749D-02 0.745364D-02 2 0.206749D-02 0.387437D+03 0.151315D-02 3 0.745364D-02 0.151315D-02 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414662D+03 0.293568D-02 0.649726D-02 2 0.293568D-02 0.414883D+03-0.501012D-03 3 0.649726D-02-0.501012D-03 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466961D+03 0.724394D-02-0.168219D+00 2 0.724394D-02 0.467270D+03-0.142996D+00 3-0.168219D+00-0.142996D+00 0.228946D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737863D+03-0.914471D+00-0.443240D+02 2-0.914471D+00 0.730398D+03-0.259941D+02 3-0.443240D+02-0.259941D+02-0.196999D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306661D+03 0.608440D+01 0.340356D+00 2 0.608440D+01 0.412375D+03 0.390217D+00 3 0.340356D+00 0.390217D+00-0.680001D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152224D+05-0.305194D+02-0.712675D+01 2-0.305194D+02 0.155774D+05-0.120220D+02 3-0.712675D+01-0.120220D+02 0.424689D+04 Leave Link 1002 at Wed Aug 6 13:21:32 2008, MaxMem= 1009254400 cpu: 36465.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23570 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34136 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29277 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55374 0.55376 Alpha virt. eigenvalues -- 0.56136 0.56148 0.57385 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65560 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65907 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71194 0.73423 0.73429 0.73988 Alpha virt. eigenvalues -- 0.73994 0.78381 0.84198 0.84217 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88941 0.90138 0.90155 0.93189 Alpha virt. eigenvalues -- 0.93195 0.93203 0.98951 0.98960 1.02390 Alpha virt. eigenvalues -- 1.02420 1.04488 1.04500 1.08246 1.08581 Alpha virt. eigenvalues -- 1.08602 1.10351 1.10395 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56132 1.67336 1.80966 Alpha virt. eigenvalues -- 1.81024 2.80533 2.80624 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913180 -0.005372 -0.003147 -0.003163 -0.003261 0.080597 2 Ag -0.005372 18.912620 0.080678 0.080586 0.080711 -0.003232 3 Ag -0.003147 0.080678 18.607803 0.011270 0.048182 0.011477 4 Ag -0.003163 0.080586 0.011270 18.607734 0.048152 0.064509 5 Ag -0.003261 0.080711 0.048182 0.048152 18.608571 0.064911 6 Ag 0.080597 -0.003232 0.011477 0.064509 0.064911 18.608187 7 Ag 0.080659 -0.003220 0.064438 0.011455 0.064862 0.047957 8 Ag 0.080619 -0.003203 0.064391 0.011468 0.011522 0.011507 9 Ag 0.080660 -0.003225 0.011481 0.064469 0.011510 0.048184 10 Ag -0.003238 0.080801 0.048101 0.048170 0.011628 0.011530 7 8 9 10 1 Ag 0.080659 0.080619 0.080660 -0.003238 2 Ag -0.003220 -0.003203 -0.003225 0.080801 3 Ag 0.064438 0.064391 0.011481 0.048101 4 Ag 0.011455 0.011468 0.064469 0.048170 5 Ag 0.064862 0.011522 0.011510 0.011628 6 Ag 0.047957 0.011507 0.048184 0.011530 7 Ag 18.608183 0.048197 0.011485 0.011534 8 Ag 0.048197 18.608420 0.047987 0.064782 9 Ag 0.011485 0.047987 18.608193 0.064837 10 Ag 0.011534 0.064782 0.064837 18.608625 Mulliken atomic charges: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055327 4 Ag 0.055351 5 Ag 0.053213 6 Ag 0.054373 7 Ag 0.054450 8 Ag 0.054311 9 Ag 0.054420 10 Ag 0.053231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055327 4 Ag 0.055351 5 Ag 0.053213 6 Ag 0.054373 7 Ag 0.054450 8 Ag 0.054311 9 Ag 0.054420 10 Ag 0.053231 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6562 YY= -194.6251 ZZ= -206.1151 XY= -0.0008 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8093 YY= 3.8404 ZZ= -7.6497 XY= -0.0008 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0393 YYY= -0.0162 ZZZ= -1991.3963 XYY= 0.0094 XXY= -0.0084 XXZ= -626.9175 XZZ= 0.0142 YZZ= -0.0119 YYZ= -626.7772 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5263 YYYY= -2146.3342 ZZZZ=-17542.4074 XXXY= -0.0656 XXXZ= 0.0443 YYYX= -0.0660 YYYZ= -0.1164 ZZZX= 0.0162 ZZZY= -0.1861 XXYY= -715.1561 XXZZ= -3117.8943 YYZZ= -3117.5512 XXYZ= -0.0456 YYXZ= 0.0058 ZZXY= -0.0344 N-N= 2.451874427638D+03 E-N=-8.035286882612D+03 KE= 5.398935438700D+02 Exact polarizability: 348.574 0.002 348.720 0.007 0.002 563.924 Approx polarizability: 935.679 -0.018 936.130 0.022 0.0021491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 13:21:45 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 1. Leave Link 106 at Wed Aug 6 13:22:00 2008, MaxMem= 1009254400 cpu: 10.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931895948 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 13:22:11 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 13:22:34 2008, MaxMem= 1009254400 cpu: 46.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 13:22:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 13:22:56 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821493 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821493 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691826113 Delta-E= -0.000000046206 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691826113 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.74D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691826202 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691826202 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-02 0.455D+00 0.554D+00 Coeff: -0.886D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.12D-05 DE=-8.84D-10 OVMax= 3.37D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691826375 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691826375 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.89D-06 DE=-1.73D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826446 Delta-E= -0.000000000712 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826446 IErMin= 5 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.678D-01 0.145D+00 0.193D+00 0.597D+00 Coeff: -0.361D-02 0.678D-01 0.145D+00 0.193D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-7.12D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826446 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691826446 IErMin= 6 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.190D-01 0.895D-02 0.453D-01 0.362D+00 0.603D+00 Coeff: -0.276D-03-0.190D-01 0.895D-02 0.453D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE= 3.18D-12 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826448 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691826448 IErMin= 7 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.254D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff-Com: 0.717D+00 Coeff: 0.670D-03-0.254D-01-0.254D-01-0.119D-01 0.647D-01 0.280D+00 Coeff: 0.717D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.07D-07 DE=-2.50D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826449 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691826449 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.754D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff-Com: 0.296D+00 0.694D+00 Coeff: 0.262D-03-0.754D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff: 0.296D+00 0.694D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=2.17D-07 DE=-5.00D-12 OVMax= 8.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5966D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934704138D+02 PE=-8.035125226533D+03 EE= 3.585391648260D+03 Leave Link 502 at Wed Aug 6 13:25:10 2008, MaxMem= 1009254400 cpu: 482.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54198450D-01 Leave Link 801 at Wed Aug 6 13:25:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.78D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.16D+02 Max=1.23D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.94D+02 Max=6.23D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.44D+03 Max=1.32D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.93D+03 Max=2.20D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.71D+03 Max=2.41D+05 LinEq1: Iter= 9 NonCon= 21 RMS=8.68D+03 Max=8.29D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.34D+03 Max=3.36D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.38D+03 Max=7.95D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.60D+04 Max=1.56D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.17D+04 Max=2.93D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.08D+05 Max=8.57D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.41D+05 Max=2.01D+07 LinEq1: Iter= 16 NonCon= 21 RMS=4.92D+05 Max=3.08D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.70D+06 Max=1.58D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.14D+06 Max=1.02D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.63D+06 Max=7.86D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.85D+06 Max=1.46D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.16D+06 Max=1.23D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.58D+06 Max=1.23D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.24D+06 Max=2.97D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.50D+06 Max=4.16D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.44D+06 Max=2.05D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.05D+06 Max=1.41D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.08D+06 Max=6.96D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.51D+06 Max=1.23D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.91D+06 Max=1.30D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.27D+06 Max=7.11D+07 LinEq1: Iter= 31 NonCon= 18 RMS=2.10D+06 Max=9.31D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.29D+06 Max=7.51D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.69D+05 Max=4.85D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.76D+05 Max=1.71D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.26D+05 Max=1.91D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.69D+05 Max=1.44D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.14D+05 Max=1.97D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.22D+05 Max=9.93D+06 LinEq1: Iter= 39 NonCon= 15 RMS=2.27D+05 Max=9.63D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.21D+05 Max=5.11D+06 LinEq1: Iter= 41 NonCon= 13 RMS=9.30D+04 Max=4.60D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.58D+04 Max=1.83D+06 LinEq1: Iter= 43 NonCon= 12 RMS=5.60D+04 Max=2.62D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.43D+04 Max=1.92D+06 LinEq1: Iter= 45 NonCon= 11 RMS=2.65D+04 Max=1.22D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.85D+04 Max=7.14D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.50D+03 Max=4.15D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.59D+03 Max=1.51D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.51D+03 Max=1.30D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.46D+03 Max=4.75D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.48D+02 Max=3.67D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.92D+02 Max=2.31D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.00D+02 Max=1.49D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.19D+02 Max=6.34D+03 LinEq1: Iter= 55 NonCon= 9 RMS=7.07D+01 Max=3.72D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.37D+01 Max=1.85D+03 LinEq1: Iter= 57 NonCon= 9 RMS=2.56D+01 Max=1.14D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.23D+01 Max=5.69D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.82D+00 Max=2.01D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.99D+00 Max=7.44D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.56D-01 Max=4.11D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.88D-01 Max=4.14D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.94D-01 Max=1.49D+01 LinEq1: Iter= 64 NonCon= 6 RMS=4.88D-02 Max=2.13D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.99D-02 Max=1.04D+00 LinEq1: Iter= 66 NonCon= 6 RMS=5.95D-03 Max=2.35D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.55D-03 Max=9.88D-02 LinEq1: Iter= 68 NonCon= 6 RMS=1.26D-03 Max=5.31D-02 LinEq1: Iter= 69 NonCon= 6 RMS=5.63D-04 Max=2.18D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.82D-04 Max=8.11D-03 LinEq1: Iter= 71 NonCon= 6 RMS=8.03D-05 Max=4.43D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.64D-05 Max=1.14D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.25D-06 Max=2.81D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.50D-06 Max=1.12D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.22D-07 Max=4.88D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.67D-07 Max=2.03D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.24D-07 Max=6.21D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.20D-08 Max=2.41D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.71D-08 Max=7.31D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.30D-09 Max=3.46D-07 LinEq1: Iter= 81 NonCon= 2 RMS=2.83D-09 Max=1.46D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.11D-10 Max=4.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348593D+03 2 0.136329D-01 0.348739D+03 3 -0.649223D-02 -0.109102D-01 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387276D+03 2 0.172855D-01 0.387462D+03 3 -0.875204D-02 -0.147392D-01 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414693D+03 2 0.200939D-01 0.414914D+03 3 -0.109299D-01 -0.179473D-01 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467006D+03 2 0.253832D-01 0.467315D+03 3 -0.213760D-01 0.456258D-02 0.230453D+04 Isotropic polarizability for W= 0.088645 1079.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739258D+03 2 0.437077D-01 0.731493D+03 3 0.138609D+02 0.241829D+02 -0.185373D+06 Isotropic polarizability for W= 0.123144 -61300.75 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303349D+03 2 0.545729D+01 0.409807D+03 3 -0.305111D+00 -0.176181D+00 -0.680395D+03 Isotropic polarizability for W= 0.140195 10.92 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153171D+05 2 0.642422D+02 0.156766D+05 3 0.138184D+02 0.957387D+01 0.407663D+04 Isotropic polarizability for W= 0.154452 11690.12 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348593D+03 0.136329D-01-0.649223D-02 2 0.136329D-01 0.348739D+03-0.109102D-01 3-0.649223D-02-0.109102D-01 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387276D+03 0.172855D-01-0.875204D-02 2 0.172855D-01 0.387462D+03-0.147392D-01 3-0.875204D-02-0.147392D-01 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414693D+03 0.200939D-01-0.109299D-01 2 0.200939D-01 0.414914D+03-0.179473D-01 3-0.109299D-01-0.179473D-01 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467006D+03 0.253832D-01-0.213760D-01 2 0.253832D-01 0.467315D+03 0.456258D-02 3-0.213760D-01 0.456258D-02 0.230453D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739258D+03 0.437077D-01 0.138609D+02 2 0.437077D-01 0.731493D+03 0.241829D+02 3 0.138609D+02 0.241829D+02-0.185373D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303349D+03 0.545729D+01-0.305111D+00 2 0.545729D+01 0.409807D+03-0.176181D+00 3-0.305111D+00-0.176181D+00-0.680395D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153171D+05 0.642422D+02 0.138184D+02 2 0.642422D+02 0.156766D+05 0.957387D+01 3 0.138184D+02 0.957387D+01 0.407663D+04 Leave Link 1002 at Wed Aug 6 16:01:25 2008, MaxMem= 1009254400 cpu: 36494.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23573 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34138 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26074 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29257 0.29273 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56146 0.57384 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65556 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71187 0.71190 0.73424 0.73433 0.73994 Alpha virt. eigenvalues -- 0.73999 0.78378 0.84196 0.84215 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90134 0.90152 0.93186 Alpha virt. eigenvalues -- 0.93193 0.93208 0.98945 0.98954 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04489 1.04501 1.08233 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10381 1.10428 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80916 Alpha virt. eigenvalues -- 1.80977 2.80498 2.80596 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913245 -0.005374 -0.003156 -0.003130 -0.003229 0.080664 2 Ag -0.005374 18.912678 0.080571 0.080637 0.080762 -0.003219 3 Ag -0.003156 0.080571 18.607660 0.011272 0.048151 0.011447 4 Ag -0.003130 0.080637 0.011272 18.607731 0.048113 0.064525 5 Ag -0.003229 0.080762 0.048151 0.048113 18.608568 0.064927 6 Ag 0.080664 -0.003219 0.011447 0.064525 0.064927 18.608311 7 Ag 0.080564 -0.003204 0.064521 0.011452 0.064877 0.047953 8 Ag 0.080608 -0.003244 0.064649 0.011450 0.011504 0.011538 9 Ag 0.080566 -0.003210 0.011430 0.064483 0.011506 0.048180 10 Ag -0.003247 0.080694 0.048175 0.048139 0.011631 0.011500 7 8 9 10 1 Ag 0.080564 0.080608 0.080566 -0.003247 2 Ag -0.003204 -0.003244 -0.003210 0.080694 3 Ag 0.064521 0.064649 0.011430 0.048175 4 Ag 0.011452 0.011450 0.064483 0.048139 5 Ag 0.064877 0.011504 0.011506 0.011631 6 Ag 0.047953 0.011538 0.048180 0.011500 7 Ag 18.608129 0.048144 0.011484 0.011482 8 Ag 0.048144 18.608101 0.047934 0.065039 9 Ag 0.011484 0.047934 18.608139 0.064919 10 Ag 0.011482 0.065039 0.064919 18.608483 Mulliken atomic charges: 1 1 Ag -0.217510 2 Ag -0.217090 3 Ag 0.055280 4 Ag 0.055327 5 Ag 0.053190 6 Ag 0.054174 7 Ag 0.054598 8 Ag 0.054277 9 Ag 0.054568 10 Ag 0.053185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217510 2 Ag -0.217090 3 Ag 0.055280 4 Ag 0.055327 5 Ag 0.053190 6 Ag 0.054174 7 Ag 0.054598 8 Ag 0.054277 9 Ag 0.054568 10 Ag 0.053185 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6573 YY= -194.6262 ZZ= -206.1148 XY= 0.0039 XZ= 0.0021 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8088 YY= 3.8399 ZZ= -7.6487 XY= 0.0039 XZ= 0.0021 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= -0.0142 ZZZ= -1991.2614 XYY= 0.0153 XXY= -0.0025 XXZ= -626.8830 XZZ= 0.0277 YZZ= 0.0016 YYZ= -626.7428 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5425 YYYY= -2146.3504 ZZZZ=-17541.3109 XXXY= -0.0337 XXXZ= 0.2095 YYYX= -0.0340 YYYZ= 0.0485 ZZZX= 0.3101 ZZZY= 0.1077 XXYY= -715.1621 XXZZ= -3117.7441 YYZZ= -3117.4011 XXYZ= 0.0203 YYXZ= 0.0716 ZZXY= 0.0128 N-N= 2.451793189595D+03 E-N=-8.035125223105D+03 KE= 5.398934704138D+02 Exact polarizability: 348.593 0.014 348.739 -0.006 -0.011 563.957 Approx polarizability: 935.719 0.062 936.171 -0.007 -0.0271491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 16:01:37 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 2. Leave Link 106 at Wed Aug 6 16:01:51 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957367518 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 16:02:02 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 16:02:25 2008, MaxMem= 1009254400 cpu: 46.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 16:02:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 16:02:47 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816763 DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816763 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820524 Delta-E= -0.000000037612 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820524 IErMin= 2 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.33D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820604 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820604 IErMin= 3 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=1.48D-05 DE=-7.99D-10 OVMax= 3.01D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820802 Delta-E= -0.000000001982 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820802 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.95D-06 DE=-1.98D-09 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820846 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820846 IErMin= 5 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.826D-01 0.133D+00 0.227D+00 0.561D+00 Coeff: -0.430D-02 0.826D-01 0.133D+00 0.227D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.64D-06 DE=-4.40D-10 OVMax= 3.99D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820845 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 9.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691820846 IErMin= 6 ErrMin= 9.11D-08 ErrMax= 9.11D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.673D-02 0.874D-02 0.681D-01 0.359D+00 0.571D+00 Coeff: -0.534D-03-0.673D-02 0.874D-02 0.681D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.51D-07 DE= 1.59D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820845 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1458.04691820846 IErMin= 7 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.311D+00 Coeff-Com: 0.573D+00 Coeff: 0.244D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.311D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.47D-07 DE=-8.19D-12 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820848 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691820848 IErMin= 8 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.164D-03 0.407D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.164D-03 0.407D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.50D-07 DE=-2.09D-11 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5131D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433742D+02 PE=-8.035329252066D+03 EE= 3.585493053731D+03 Leave Link 502 at Wed Aug 6 16:04:59 2008, MaxMem= 1009254400 cpu: 478.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204690D-01 Leave Link 801 at Wed Aug 6 16:05:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.02D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.26D+01 Max=3.88D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.44D+01 Max=7.42D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.59D+02 Max=1.26D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.35D+01 Max=3.73D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.21D+02 Max=3.19D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.73D+02 Max=1.20D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.15D+03 Max=2.36D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.40D+03 Max=3.44D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.84D+03 Max=8.39D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.61D+03 Max=4.63D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.83D+04 Max=1.58D+06 LinEq1: Iter= 12 NonCon= 21 RMS=6.14D+04 Max=5.73D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.95D+05 Max=1.88D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.97D+05 Max=2.91D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.00D+05 Max=6.39D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.44D+06 Max=1.26D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.36D+06 Max=2.90D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.61D+06 Max=1.47D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.07D+06 Max=3.68D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.37D+06 Max=3.07D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.85D+06 Max=1.29D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.46D+06 Max=2.57D+08 LinEq1: Iter= 23 NonCon= 21 RMS=4.78D+06 Max=5.05D+08 LinEq1: Iter= 24 NonCon= 18 RMS=6.17D+06 Max=4.18D+08 LinEq1: Iter= 25 NonCon= 18 RMS=9.31D+06 Max=4.22D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.14D+06 Max=9.55D+07 LinEq1: Iter= 27 NonCon= 18 RMS=1.20D+06 Max=8.48D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.49D+06 Max=1.58D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.02D+06 Max=2.36D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.20D+06 Max=1.52D+08 LinEq1: Iter= 31 NonCon= 18 RMS=1.66D+06 Max=9.98D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.12D+06 Max=6.34D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.83D+05 Max=4.65D+07 LinEq1: Iter= 34 NonCon= 18 RMS=6.06D+05 Max=3.14D+07 LinEq1: Iter= 35 NonCon= 18 RMS=5.50D+05 Max=2.21D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.64D+05 Max=1.78D+07 LinEq1: Iter= 37 NonCon= 18 RMS=3.77D+05 Max=1.65D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.46D+05 Max=2.26D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.45D+05 Max=1.29D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.64D+05 Max=7.79D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.07D+05 Max=5.46D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.65D+04 Max=2.96D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.08D+04 Max=1.96D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.40D+04 Max=1.06D+06 LinEq1: Iter= 45 NonCon= 10 RMS=1.74D+04 Max=7.17D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.26D+04 Max=5.25D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.71D+03 Max=3.32D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.65D+03 Max=1.71D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.47D+03 Max=6.11D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.22D+03 Max=4.09D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.41D+02 Max=2.82D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.00D+02 Max=1.77D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.07D+02 Max=8.37D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.99D+02 Max=9.28D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.20D+01 Max=3.86D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.28D+01 Max=2.07D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.31D+01 Max=7.15D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.50D+00 Max=3.13D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.10D+00 Max=1.66D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.59D+00 Max=6.71D+01 LinEq1: Iter= 61 NonCon= 7 RMS=8.21D-01 Max=5.17D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.63D-01 Max=1.79D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.76D-01 Max=9.06D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.64D-02 Max=2.13D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.22D-02 Max=1.19D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.21D-03 Max=3.02D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.69D-03 Max=2.22D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.41D-03 Max=9.29D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.18D-04 Max=3.81D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.36D-04 Max=1.41D-02 LinEq1: Iter= 71 NonCon= 5 RMS=7.26D-05 Max=4.08D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.35D-05 Max=1.08D-03 LinEq1: Iter= 73 NonCon= 3 RMS=8.64D-06 Max=3.61D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.84D-06 Max=1.54D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.41D-07 Max=5.11D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.00D-07 Max=1.65D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.20D-07 Max=6.00D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.50D-08 Max=1.62D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.37D-08 Max=5.86D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.96D-09 Max=2.65D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.61D-09 Max=9.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348564D+03 2 0.189563D-01 0.348717D+03 3 -0.815206D-02 0.236209D-02 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387241D+03 2 0.241423D-01 0.387434D+03 3 -0.111202D-01 0.179213D-02 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414652D+03 2 0.285960D-01 0.414880D+03 3 -0.131864D-01 -0.352897D-03 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466949D+03 2 0.400431D-01 0.467268D+03 3 0.564674D-01 -0.117881D+00 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739960D+03 2 -0.990816D+00 0.730188D+03 3 0.282840D+02 -0.166907D+02 -0.192146D+06 Isotropic polarizability for W= 0.123144 -63558.52 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.288882D+03 2 0.138105D+02 0.405083D+03 3 0.143602D+00 -0.188883D+00 -0.680348D+03 Isotropic polarizability for W= 0.140195 4.54 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152282D+05 2 0.465760D+02 0.155768D+05 3 -0.334759D+01 0.275100D+02 0.412264D+04 Isotropic polarizability for W= 0.154452 11642.55 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348564D+03 0.189563D-01-0.815206D-02 2 0.189563D-01 0.348717D+03 0.236209D-02 3-0.815206D-02 0.236209D-02 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387241D+03 0.241423D-01-0.111202D-01 2 0.241423D-01 0.387434D+03 0.179213D-02 3-0.111202D-01 0.179213D-02 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414652D+03 0.285960D-01-0.131864D-01 2 0.285960D-01 0.414880D+03-0.352897D-03 3-0.131864D-01-0.352897D-03 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466949D+03 0.400431D-01 0.564674D-01 2 0.400431D-01 0.467268D+03-0.117881D+00 3 0.564674D-01-0.117881D+00 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739960D+03-0.990816D+00 0.282840D+02 2-0.990816D+00 0.730188D+03-0.166907D+02 3 0.282840D+02-0.166907D+02-0.192146D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.288882D+03 0.138105D+02 0.143602D+00 2 0.138105D+02 0.405083D+03-0.188883D+00 3 0.143602D+00-0.188883D+00-0.680348D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152282D+05 0.465760D+02-0.334759D+01 2 0.465760D+02 0.155768D+05 0.275100D+02 3-0.334759D+01 0.275100D+02 0.412264D+04 Leave Link 1002 at Wed Aug 6 18:40:29 2008, MaxMem= 1009254400 cpu: 36381.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37755 -0.37754 -0.37262 -0.37257 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36907 -0.36081 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21085 -0.21078 -0.15784 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11135 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15138 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20835 0.20838 0.24059 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26073 0.26079 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29275 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56137 0.56147 0.57385 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65535 0.65562 0.65641 0.65681 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71190 0.71192 0.73423 0.73432 0.73991 Alpha virt. eigenvalues -- 0.73998 0.78380 0.84197 0.84219 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90139 0.90154 0.93189 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98949 0.98960 1.02394 Alpha virt. eigenvalues -- 1.02422 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10378 1.10403 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56186 1.67324 1.80959 Alpha virt. eigenvalues -- 1.80971 2.80543 2.80565 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003148 -0.003164 -0.003233 0.080640 2 Ag -0.005375 18.912630 0.080631 0.080610 0.080729 -0.003228 3 Ag -0.003148 0.080631 18.607708 0.011261 0.048165 0.011464 4 Ag -0.003164 0.080610 0.011261 18.607755 0.048118 0.064566 5 Ag -0.003233 0.080729 0.048165 0.048118 18.608517 0.064929 6 Ag 0.080640 -0.003228 0.011464 0.064566 0.064929 18.608315 7 Ag 0.080616 -0.003221 0.064458 0.011454 0.064845 0.047970 8 Ag 0.080615 -0.003236 0.064545 0.011487 0.011526 0.011548 9 Ag 0.080571 -0.003194 0.011466 0.064455 0.011508 0.048191 10 Ag -0.003214 0.080771 0.048131 0.048197 0.011635 0.011514 7 8 9 10 1 Ag 0.080616 0.080615 0.080571 -0.003214 2 Ag -0.003221 -0.003236 -0.003194 0.080771 3 Ag 0.064458 0.064545 0.011466 0.048131 4 Ag 0.011454 0.011487 0.064455 0.048197 5 Ag 0.064845 0.011526 0.011508 0.011635 6 Ag 0.047970 0.011548 0.048191 0.011514 7 Ag 18.608111 0.048214 0.011454 0.011507 8 Ag 0.048214 18.608398 0.047835 0.064907 9 Ag 0.011454 0.047835 18.608170 0.064778 10 Ag 0.011507 0.064907 0.064778 18.608611 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055320 4 Ag 0.055263 5 Ag 0.053262 6 Ag 0.054092 7 Ag 0.054593 8 Ag 0.054163 9 Ag 0.054766 10 Ag 0.053165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055320 4 Ag 0.055263 5 Ag 0.053262 6 Ag 0.054092 7 Ag 0.054593 8 Ag 0.054163 9 Ag 0.054766 10 Ag 0.053165 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6582 YY= -194.6266 ZZ= -206.1145 XY= 0.0041 XZ= -0.0012 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8082 YY= 3.8398 ZZ= -7.6481 XY= 0.0041 XZ= -0.0012 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0186 YYY= -0.0215 ZZZ= -1991.3286 XYY= -0.0040 XXY= -0.0058 XXZ= -626.9035 XZZ= -0.0156 YZZ= -0.0016 YYZ= -626.7583 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.2078 YYYY= -2146.3479 ZZZZ=-17541.8565 XXXY= -0.1130 XXXZ= -0.0155 YYYX= -0.1212 YYYZ= -0.0442 ZZZX= -0.0623 ZZZY= -0.0189 XXYY= -715.1127 XXZZ= -3117.7798 YYZZ= -3117.4501 XXYZ= -0.0011 YYXZ= 0.0015 ZZXY= -0.0222 N-N= 2.451895736752D+03 E-N=-8.035329252456D+03 KE= 5.398935433742D+02 Exact polarizability: 348.564 0.019 348.717 -0.008 0.002 563.931 Approx polarizability: 935.633 0.059 936.122 -0.038 0.0231491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 18:40:41 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 1. Leave Link 106 at Wed Aug 6 18:40:53 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718727802 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 18:41:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 18:41:28 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 18:41:40 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. Leave Link 401 at Wed Aug 6 18:41:53 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691810789 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691810789 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.64D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814552 Delta-E= -0.000000037625 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814552 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.32D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814633 Delta-E= -0.000000000812 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814633 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=1.47D-05 DE=-8.12D-10 OVMax= 2.95D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691814829 Delta-E= -0.000000001964 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691814829 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.276D+00 0.360D+00 0.374D+00 Coeff: -0.942D-02 0.276D+00 0.360D+00 0.374D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.92D-06 DE=-1.96D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691814869 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691814869 IErMin= 5 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.822D-01 0.133D+00 0.229D+00 0.561D+00 Coeff: -0.429D-02 0.822D-01 0.133D+00 0.229D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=1.61D-06 DE=-3.95D-10 OVMax= 3.98D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691814871 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691814871 IErMin= 6 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-03-0.688D-02 0.853D-02 0.690D-01 0.359D+00 0.571D+00 Coeff: -0.529D-03-0.688D-02 0.853D-02 0.690D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.40D-07 DE=-1.77D-11 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691814872 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691814872 IErMin= 7 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.153D-01-0.124D-01 0.142D-01 0.128D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.153D-01-0.124D-01 0.142D-01 0.128D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.43D-07 DE=-1.23D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691814873 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691814873 IErMin= 8 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.106D-01-0.107D-01-0.117D-03 0.407D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.279D-03-0.106D-01-0.107D-01-0.117D-03 0.407D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.51D-07 DE=-9.09D-12 OVMax= 4.80D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5117D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708370D+02 PE=-8.035082838607D+03 EE= 3.585370576841D+03 Leave Link 502 at Wed Aug 6 18:44:05 2008, MaxMem= 1009254400 cpu: 476.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54207519D-01 Leave Link 801 at Wed Aug 6 18:44:16 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.26D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.21D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.35D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.56D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.33D+01 Max=3.92D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.48D+01 Max=1.14D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.06D+02 Max=1.26D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.69D+03 Max=1.82D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D+03 Max=1.31D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.52D+03 Max=1.27D+05 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D+03 Max=4.08D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.19D+03 Max=7.66D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.61D+04 Max=1.13D+06 LinEq1: Iter= 13 NonCon= 21 RMS=3.47D+04 Max=2.19D+06 LinEq1: Iter= 14 NonCon= 21 RMS=7.44D+04 Max=5.34D+06 LinEq1: Iter= 15 NonCon= 21 RMS=1.87D+05 Max=1.47D+07 LinEq1: Iter= 16 NonCon= 21 RMS=5.04D+05 Max=4.75D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.77D+06 Max=1.83D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=1.53D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.67D+06 Max=2.68D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.10D+06 Max=3.12D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.67D+06 Max=1.22D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.36D+06 Max=2.81D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.88D+06 Max=3.57D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.45D+06 Max=4.62D+08 LinEq1: Iter= 25 NonCon= 18 RMS=6.38D+06 Max=2.84D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.97D+06 Max=1.21D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.37D+06 Max=1.38D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.72D+06 Max=1.60D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.57D+06 Max=1.84D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.05D+06 Max=1.38D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.88D+06 Max=3.36D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.35D+06 Max=1.00D+08 LinEq1: Iter= 33 NonCon= 18 RMS=9.22D+05 Max=5.51D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.45D+05 Max=3.92D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.84D+05 Max=1.91D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.67D+05 Max=1.66D+07 LinEq1: Iter= 37 NonCon= 17 RMS=1.99D+05 Max=9.62D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.56D+05 Max=9.66D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.59D+05 Max=5.08D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.91D+04 Max=4.64D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.82D+04 Max=6.31D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.07D+04 Max=2.37D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.77D+04 Max=2.07D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.55D+04 Max=8.33D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.48D+04 Max=7.43D+05 LinEq1: Iter= 46 NonCon= 9 RMS=8.07D+03 Max=4.02D+05 LinEq1: Iter= 47 NonCon= 9 RMS=6.21D+03 Max=2.17D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.35D+03 Max=1.43D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.54D+03 Max=6.76D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.18D+03 Max=4.74D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.21D+02 Max=3.53D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.84D+02 Max=1.63D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.12D+02 Max=1.48D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.25D+02 Max=7.53D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.74D+01 Max=3.55D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.57D+01 Max=3.30D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.51D+01 Max=7.73D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.63D+00 Max=3.25D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.49D+00 Max=2.14D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.62D+00 Max=9.28D+01 LinEq1: Iter= 61 NonCon= 6 RMS=8.27D-01 Max=4.57D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.28D-01 Max=1.88D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.62D-01 Max=8.58D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.39D-02 Max=3.09D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.36D-02 Max=1.04D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.58D-03 Max=3.26D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.36D-03 Max=1.63D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.50D-04 Max=4.77D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.90D-04 Max=1.59D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.01D-04 Max=9.45D-03 LinEq1: Iter= 71 NonCon= 6 RMS=6.98D-05 Max=3.59D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.46D-05 Max=1.27D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.83D-06 Max=3.85D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.60D-06 Max=1.28D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.82D-07 Max=4.71D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.62D-07 Max=1.42D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.20D-07 Max=5.94D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.52D-08 Max=1.71D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.72D-08 Max=6.29D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.45D-09 Max=2.43D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.36D-09 Max=1.38D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.10D-09 Max=4.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348602D+03 2 -0.380273D-02 0.348741D+03 3 0.823689D-02 -0.111439D-01 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387286D+03 2 -0.480884D-02 0.387465D+03 3 0.984467D-02 -0.150075D-01 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414703D+03 2 -0.561874D-02 0.414916D+03 3 0.877969D-02 -0.180949D-01 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467017D+03 2 -0.741451D-02 0.467317D+03 3 -0.247628D+00 -0.211186D-01 0.229867D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737189D+03 2 0.109394D+00 0.731720D+03 3 -0.556681D+02 0.147977D+02 -0.189881D+06 Isotropic polarizability for W= 0.123144 -62804.02 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.320546D+03 2 -0.192645D+01 0.416885D+03 3 -0.101373D+00 0.397961D+00 -0.680048D+03 Isotropic polarizability for W= 0.140195 19.13 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153110D+05 2 -0.140033D+02 0.156773D+05 3 0.106257D+02 -0.303775D+02 0.419840D+04 Isotropic polarizability for W= 0.154452 11728.88 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348602D+03-0.380273D-02 0.823689D-02 2-0.380273D-02 0.348741D+03-0.111439D-01 3 0.823689D-02-0.111439D-01 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387286D+03-0.480884D-02 0.984467D-02 2-0.480884D-02 0.387465D+03-0.150075D-01 3 0.984467D-02-0.150075D-01 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414703D+03-0.561874D-02 0.877969D-02 2-0.561874D-02 0.414916D+03-0.180949D-01 3 0.877969D-02-0.180949D-01 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467017D+03-0.741451D-02-0.247628D+00 2-0.741451D-02 0.467317D+03-0.211186D-01 3-0.247628D+00-0.211186D-01 0.229867D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737189D+03 0.109394D+00-0.556681D+02 2 0.109394D+00 0.731720D+03 0.147977D+02 3-0.556681D+02 0.147977D+02-0.189881D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.320546D+03-0.192645D+01-0.101373D+00 2-0.192645D+01 0.416885D+03 0.397961D+00 3-0.101373D+00 0.397961D+00-0.680048D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153110D+05-0.140033D+02 0.106257D+02 2-0.140033D+02 0.156773D+05-0.303775D+02 3 0.106257D+02-0.303775D+02 0.419840D+04 Leave Link 1002 at Wed Aug 6 21:20:26 2008, MaxMem= 1009254400 cpu: 36720.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37259 -0.37257 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36907 -0.36907 -0.36078 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34780 -0.34505 -0.34502 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33466 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23868 -0.21083 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09894 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26073 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29274 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57384 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65536 0.65553 0.65637 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73991 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84197 0.84213 0.87837 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90133 0.90154 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98948 0.98954 1.02391 Alpha virt. eigenvalues -- 1.02420 1.04488 1.04500 1.08241 1.08575 Alpha virt. eigenvalues -- 1.08590 1.10359 1.10415 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80929 Alpha virt. eigenvalues -- 1.81022 2.80496 2.80646 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003155 -0.003129 -0.003256 0.080621 2 Ag -0.005371 18.912667 0.080618 0.080613 0.080744 -0.003223 3 Ag -0.003155 0.080618 18.607754 0.011281 0.048167 0.011460 4 Ag -0.003129 0.080613 0.011281 18.607711 0.048147 0.064467 5 Ag -0.003256 0.080744 0.048167 0.048147 18.608622 0.064909 6 Ag 0.080621 -0.003223 0.011460 0.064467 0.064909 18.608182 7 Ag 0.080607 -0.003203 0.064501 0.011453 0.064894 0.047941 8 Ag 0.080611 -0.003211 0.064496 0.011431 0.011500 0.011498 9 Ag 0.080654 -0.003241 0.011445 0.064497 0.011508 0.048174 10 Ag -0.003271 0.080724 0.048145 0.048112 0.011624 0.011516 7 8 9 10 1 Ag 0.080607 0.080611 0.080654 -0.003271 2 Ag -0.003203 -0.003211 -0.003241 0.080724 3 Ag 0.064501 0.064496 0.011445 0.048145 4 Ag 0.011453 0.011431 0.064497 0.048112 5 Ag 0.064894 0.011500 0.011508 0.011624 6 Ag 0.047941 0.011498 0.048174 0.011516 7 Ag 18.608201 0.048127 0.011515 0.011509 8 Ag 0.048127 18.608123 0.048085 0.064915 9 Ag 0.011515 0.048085 18.608163 0.064977 10 Ag 0.011509 0.064915 0.064977 18.608497 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055288 4 Ag 0.055416 5 Ag 0.053142 6 Ag 0.054455 7 Ag 0.054456 8 Ag 0.054425 9 Ag 0.054223 10 Ag 0.053251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055288 4 Ag 0.055416 5 Ag 0.053142 6 Ag 0.054455 7 Ag 0.054456 8 Ag 0.054425 9 Ag 0.054223 10 Ag 0.053251 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0005 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6552 YY= -194.6247 ZZ= -206.1154 XY= -0.0010 XZ= 0.0034 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8099 YY= 3.8404 ZZ= -7.6503 XY= -0.0010 XZ= 0.0034 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0992 YYY= -0.0089 ZZZ= -1991.3290 XYY= 0.0286 XXY= -0.0051 XXZ= -626.8971 XZZ= 0.0574 YZZ= -0.0088 YYZ= -626.7618 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.8612 YYYY= -2146.3367 ZZZZ=-17541.8610 XXXY= 0.0136 XXXZ= 0.2693 YYYX= 0.0212 YYYZ= -0.0237 ZZZX= 0.3885 ZZZY= -0.0597 XXYY= -715.2056 XXZZ= -3117.8586 YYZZ= -3117.5020 XXYZ= -0.0241 YYXZ= 0.0758 ZZXY= 0.0006 N-N= 2.451771872780D+03 E-N=-8.035082838124D+03 KE= 5.398934708370D+02 Exact polarizability: 348.602 -0.004 348.741 0.008 -0.011 563.949 Approx polarizability: 935.766 -0.015 936.179 0.054 -0.0481491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 6 21:20:38 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 2. Leave Link 106 at Wed Aug 6 21:20:50 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7718837977 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Aug 6 21:21:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Wed Aug 6 21:21:27 2008, MaxMem= 1009254400 cpu: 46.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 6 21:21:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Aug 6 21:21:50 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691811123 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691811123 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691814882 Delta-E= -0.000000037591 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691814882 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.19D-05 DE=-3.76D-08 OVMax= 3.32D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691814963 Delta-E= -0.000000000816 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691814963 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.47D-05 DE=-8.16D-10 OVMax= 2.96D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691815163 Delta-E= -0.000000002001 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691815163 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.276D+00 0.360D+00 0.373D+00 Coeff: -0.942D-02 0.276D+00 0.360D+00 0.373D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=4.92D-06 DE=-2.00D-09 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691815198 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691815198 IErMin= 5 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.429D-02 0.822D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=1.61D-06 DE=-3.47D-10 OVMax= 3.99D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691815204 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691815204 IErMin= 6 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03-0.689D-02 0.853D-02 0.688D-01 0.359D+00 0.571D+00 Coeff: -0.528D-03-0.689D-02 0.853D-02 0.688D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.40D-07 DE=-5.78D-11 OVMax= 2.05D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691815204 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691815204 IErMin= 7 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.154D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff-Com: 0.576D+00 Coeff: 0.248D-03-0.154D-01-0.124D-01 0.141D-01 0.129D+00 0.309D+00 Coeff: 0.576D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.44D-07 DE=-5.00D-12 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691815204 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691815204 IErMin= 8 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.160D-03 0.407D-01 0.137D+00 Coeff-Com: 0.405D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.160D-03 0.407D-01 0.137D+00 Coeff: 0.405D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.52D-07 DE= 4.55D-13 OVMax= 4.81D-07 SCF Done: E(RB+HF-LYP) = -1458.04691815 A.U. after 8 cycles Convg = 0.5127D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934708208D+02 PE=-8.035082860196D+03 EE= 3.585370587425D+03 Leave Link 502 at Wed Aug 6 21:24:01 2008, MaxMem= 1009254400 cpu: 476.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54197413D-01 Leave Link 801 at Wed Aug 6 21:24:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.86D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.42D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.37D+01 Max=3.57D+03 LinEq1: Iter= 5 NonCon= 21 RMS=9.56D+01 Max=1.15D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.07D+02 Max=1.26D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.69D+03 Max=1.82D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D+03 Max=1.31D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.58D+03 Max=1.61D+05 LinEq1: Iter= 10 NonCon= 21 RMS=4.99D+03 Max=4.09D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.50D+03 Max=7.93D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.39D+04 Max=1.01D+06 LinEq1: Iter= 13 NonCon= 21 RMS=3.17D+04 Max=2.79D+06 LinEq1: Iter= 14 NonCon= 21 RMS=7.89D+04 Max=5.83D+06 LinEq1: Iter= 15 NonCon= 21 RMS=1.93D+05 Max=1.76D+07 LinEq1: Iter= 16 NonCon= 21 RMS=4.54D+05 Max=4.59D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.76D+06 Max=1.76D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.39D+06 Max=1.52D+08 LinEq1: Iter= 19 NonCon= 21 RMS=2.69D+06 Max=2.73D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.11D+06 Max=3.03D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.70D+06 Max=2.18D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.57D+06 Max=2.28D+08 LinEq1: Iter= 23 NonCon= 21 RMS=4.12D+06 Max=3.97D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.07D+06 Max=4.40D+08 LinEq1: Iter= 25 NonCon= 18 RMS=3.93D+06 Max=3.95D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.95D+06 Max=1.25D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.39D+06 Max=1.39D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.88D+06 Max=1.72D+08 LinEq1: Iter= 29 NonCon= 18 RMS=3.31D+06 Max=1.66D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.75D+06 Max=1.14D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.33D+06 Max=1.88D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.26D+06 Max=7.01D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.18D+05 Max=5.50D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.49D+05 Max=3.23D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.62D+05 Max=1.59D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.38D+05 Max=1.41D+07 LinEq1: Iter= 37 NonCon= 17 RMS=1.61D+05 Max=7.88D+06 LinEq1: Iter= 38 NonCon= 16 RMS=1.37D+05 Max=8.89D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.38D+05 Max=5.63D+06 LinEq1: Iter= 40 NonCon= 15 RMS=9.13D+04 Max=4.83D+06 LinEq1: Iter= 41 NonCon= 12 RMS=7.70D+04 Max=6.04D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.13D+04 Max=2.61D+06 LinEq1: Iter= 43 NonCon= 12 RMS=2.69D+04 Max=1.91D+06 LinEq1: Iter= 44 NonCon= 11 RMS=1.41D+04 Max=8.05D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.41D+04 Max=6.37D+05 LinEq1: Iter= 46 NonCon= 9 RMS=7.58D+03 Max=3.27D+05 LinEq1: Iter= 47 NonCon= 9 RMS=5.21D+03 Max=2.36D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.06D+03 Max=1.35D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.46D+03 Max=6.26D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.14D+03 Max=5.31D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.13D+02 Max=3.54D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.61D+02 Max=1.65D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.69D+02 Max=1.49D+04 LinEq1: Iter= 54 NonCon= 9 RMS=2.34D+02 Max=8.78D+03 LinEq1: Iter= 55 NonCon= 9 RMS=1.01D+02 Max=4.12D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.53D+01 Max=2.87D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.45D+01 Max=8.75D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.70D+00 Max=3.29D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.40D+00 Max=2.20D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.67D+00 Max=7.27D+01 LinEq1: Iter= 61 NonCon= 6 RMS=8.62D-01 Max=5.18D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.58D-01 Max=1.72D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.80D-01 Max=9.08D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.76D-02 Max=2.76D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.35D-02 Max=9.83D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.32D-03 Max=3.70D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.34D-03 Max=1.56D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.87D-04 Max=5.66D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.66D-04 Max=1.71D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.03D-04 Max=9.13D-03 LinEq1: Iter= 71 NonCon= 6 RMS=7.99D-05 Max=3.75D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.60D-05 Max=1.41D-03 LinEq1: Iter= 73 NonCon= 3 RMS=8.14D-06 Max=3.68D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.68D-06 Max=1.24D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.25D-07 Max=4.48D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.43D-07 Max=1.15D-05 LinEq1: Iter= 77 NonCon= 3 RMS=8.04D-08 Max=2.87D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.01D-08 Max=1.61D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.56D-08 Max=6.22D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.63D-09 Max=2.14D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.44D-09 Max=1.71D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.12D-09 Max=4.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348595D+03 2 -0.379992D-02 0.348748D+03 3 0.679392D-02 -0.125889D-01 0.563949D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387279D+03 2 -0.480285D-02 0.387472D+03 3 0.775981D-02 -0.170923D-01 0.692945D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414696D+03 2 -0.560789D-02 0.414924D+03 3 0.667810D-02 -0.201990D-01 0.815107D+03 Isotropic polarizability for W= 0.072323 548.24 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467008D+03 2 -0.737682D-02 0.467327D+03 3 -0.144407D+00 0.829355D-01 0.229868D+04 Isotropic polarizability for W= 0.088645 1077.67 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739546D+03 2 0.110814D+00 0.729861D+03 3 -0.313585D+02 0.355821D+02 -0.189965D+06 Isotropic polarizability for W= 0.123144 -62831.85 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.312594D+03 2 -0.213708D+01 0.423221D+03 3 -0.318262D+00 0.222459D+00 -0.680050D+03 Isotropic polarizability for W= 0.140195 18.59 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153179D+05 2 -0.139379D+02 0.156700D+05 3 0.320999D+02 -0.832622D+01 0.419827D+04 Isotropic polarizability for W= 0.154452 11728.72 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348595D+03-0.379992D-02 0.679392D-02 2-0.379992D-02 0.348748D+03-0.125889D-01 3 0.679392D-02-0.125889D-01 0.563949D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387279D+03-0.480285D-02 0.775981D-02 2-0.480285D-02 0.387472D+03-0.170923D-01 3 0.775981D-02-0.170923D-01 0.692945D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414696D+03-0.560789D-02 0.667810D-02 2-0.560789D-02 0.414924D+03-0.201990D-01 3 0.667810D-02-0.201990D-01 0.815107D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467008D+03-0.737682D-02-0.144407D+00 2-0.737682D-02 0.467327D+03 0.829355D-01 3-0.144407D+00 0.829355D-01 0.229868D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739546D+03 0.110814D+00-0.313585D+02 2 0.110814D+00 0.729861D+03 0.355821D+02 3-0.313585D+02 0.355821D+02-0.189965D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.312594D+03-0.213708D+01-0.318262D+00 2-0.213708D+01 0.423221D+03 0.222459D+00 3-0.318262D+00 0.222459D+00-0.680050D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153179D+05-0.139379D+02 0.320999D+02 2-0.139379D+02 0.156700D+05-0.832622D+01 3 0.320999D+02-0.832622D+01 0.419827D+04 Leave Link 1002 at Thu Aug 7 00:00:35 2008, MaxMem= 1009254400 cpu: 36558.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23571 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38411 -0.38246 -0.38204 -0.38203 -0.37904 Alpha occ. eigenvalues -- -0.37754 -0.37753 -0.37260 -0.37256 -0.37249 Alpha occ. eigenvalues -- -0.37247 -0.37081 -0.36908 -0.36906 -0.36080 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35652 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34504 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00386 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05422 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19890 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24059 0.25175 0.26070 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29260 0.29273 0.33298 0.33298 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56136 0.56145 0.57383 0.57408 0.59455 Alpha virt. eigenvalues -- 0.59466 0.65533 0.65558 0.65636 0.65676 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69431 0.70573 0.70806 Alpha virt. eigenvalues -- 0.71188 0.71189 0.73424 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73996 0.78379 0.84194 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87844 0.88937 0.90136 0.90151 0.93187 Alpha virt. eigenvalues -- 0.93194 0.93204 0.98946 0.98957 1.02392 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04499 1.08240 1.08574 Alpha virt. eigenvalues -- 1.08591 1.10376 1.10399 1.11721 1.19881 Alpha virt. eigenvalues -- 1.38643 1.56051 1.56086 1.67336 1.80972 Alpha virt. eigenvalues -- 1.80979 2.80565 2.80577 3.12499 3.73716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913228 -0.005371 -0.003163 -0.003175 -0.003248 0.080629 2 Ag -0.005371 18.912667 0.080632 0.080588 0.080730 -0.003213 3 Ag -0.003163 0.080632 18.607784 0.011266 0.048167 0.011449 4 Ag -0.003175 0.080588 0.011266 18.607676 0.048140 0.064521 5 Ag -0.003248 0.080730 0.048167 0.048140 18.608593 0.064895 6 Ag 0.080629 -0.003213 0.011449 0.064521 0.064895 18.608112 7 Ag 0.080607 -0.003203 0.064504 0.011455 0.064891 0.047912 8 Ag 0.080604 -0.003221 0.064510 0.011460 0.011511 0.011498 9 Ag 0.080654 -0.003241 0.011455 0.064575 0.011498 0.048307 10 Ag -0.003225 0.080749 0.048153 0.048112 0.011640 0.011487 7 8 9 10 1 Ag 0.080607 0.080604 0.080654 -0.003225 2 Ag -0.003203 -0.003221 -0.003241 0.080749 3 Ag 0.064504 0.064510 0.011455 0.048153 4 Ag 0.011455 0.011460 0.064575 0.048112 5 Ag 0.064891 0.011511 0.011498 0.011640 6 Ag 0.047912 0.011498 0.048307 0.011487 7 Ag 18.608201 0.048156 0.011515 0.011508 8 Ag 0.048156 18.608194 0.047952 0.064861 9 Ag 0.011515 0.047952 18.608162 0.064900 10 Ag 0.011508 0.064861 0.064900 18.608532 Mulliken atomic charges: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055243 4 Ag 0.055382 5 Ag 0.053186 6 Ag 0.054404 7 Ag 0.054456 8 Ag 0.054475 9 Ag 0.054224 10 Ag 0.053284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217540 2 Ag -0.217115 3 Ag 0.055243 4 Ag 0.055382 5 Ag 0.053186 6 Ag 0.054404 7 Ag 0.054456 8 Ag 0.054475 9 Ag 0.054224 10 Ag 0.053284 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6557 YY= -194.6241 ZZ= -206.1154 XY= -0.0009 XZ= 0.0016 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8094 YY= 3.8410 ZZ= -7.6503 XY= -0.0009 XZ= 0.0016 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0340 YYY= -0.0741 ZZZ= -1991.3290 XYY= 0.0120 XXY= -0.0217 XXZ= -626.9020 XZZ= 0.0245 YZZ= -0.0417 YYZ= -626.7568 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5288 YYYY= -2146.6692 ZZZZ=-17541.8603 XXXY= 0.0216 XXXZ= 0.1166 YYYX= 0.0133 YYYZ= -0.1764 ZZZX= 0.1835 ZZZY= -0.2648 XXYY= -715.2056 XXZZ= -3117.8450 YYZZ= -3117.5156 XXYZ= -0.0498 YYXZ= 0.0502 ZZXY= 0.0007 N-N= 2.451771883798D+03 E-N=-8.035082859725D+03 KE= 5.398934708208D+02 Exact polarizability: 348.595 -0.004 348.748 0.007 -0.013 563.949 Approx polarizability: 935.727 -0.015 936.217 0.043 -0.0591491.857 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 00:00:49 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 1. Leave Link 106 at Thu Aug 7 00:01:01 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8957257456 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 00:01:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 00:01:41 2008, MaxMem= 1009254400 cpu: 46.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 00:01:54 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 00:02:06 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691816427 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691816427 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.14D-04 OVMax= 8.66D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691820191 Delta-E= -0.000000037639 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691820191 IErMin= 2 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00 0.900D+00 Coeff: 0.100D+00 0.900D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.18D-05 DE=-3.76D-08 OVMax= 3.35D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691820269 Delta-E= -0.000000000783 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691820269 IErMin= 3 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.464D+00 0.546D+00 Coeff: -0.105D-01 0.464D+00 0.546D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=1.47D-05 DE=-7.83D-10 OVMax= 2.91D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691820470 Delta-E= -0.000000002009 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691820470 IErMin= 4 ErrMin= 9.29D-07 ErrMax= 9.29D-07 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Coeff: -0.942D-02 0.277D+00 0.360D+00 0.372D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=4.95D-06 DE=-2.01D-09 OVMax= 1.20D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691820507 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691820507 IErMin= 5 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.561D+00 Coeff: -0.430D-02 0.825D-01 0.133D+00 0.228D+00 0.561D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.64D-06 DE=-3.69D-10 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691820509 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691820509 IErMin= 6 ErrMin= 8.60D-08 ErrMax= 8.60D-08 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03-0.674D-02 0.873D-02 0.684D-01 0.359D+00 0.571D+00 Coeff: -0.534D-03-0.674D-02 0.873D-02 0.684D-01 0.359D+00 0.571D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=8.53D-07 DE=-2.41D-11 OVMax= 2.06D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691820514 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691820514 IErMin= 7 ErrMin= 4.09D-08 ErrMax= 4.09D-08 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.311D+00 Coeff-Com: 0.573D+00 Coeff: 0.245D-03-0.153D-01-0.123D-01 0.142D-01 0.130D+00 0.311D+00 Coeff: 0.573D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.46D-07 DE=-4.41D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691820512 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691820514 IErMin= 8 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.106D-01-0.107D-01-0.173D-03 0.407D-01 0.137D+00 Coeff-Com: 0.404D+00 0.439D+00 Coeff: 0.280D-03-0.106D-01-0.107D-01-0.173D-03 0.407D-01 0.137D+00 Coeff: 0.404D+00 0.439D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.50D-07 DE= 1.36D-11 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1458.04691821 A.U. after 8 cycles Convg = 0.5134D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935433903D+02 PE=-8.035329230493D+03 EE= 3.585493043152D+03 Leave Link 502 at Thu Aug 7 00:04:21 2008, MaxMem= 1009254400 cpu: 480.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54214467D-01 Leave Link 801 at Thu Aug 7 00:04:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.28D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.31D+01 Max=2.85D+03 LinEq1: Iter= 5 NonCon= 21 RMS=2.20D+02 Max=3.16D+04 LinEq1: Iter= 6 NonCon= 21 RMS=9.66D+02 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.15D+03 Max=2.35D+05 LinEq1: Iter= 8 NonCon= 21 RMS=3.38D+03 Max=3.37D+05 LinEq1: Iter= 9 NonCon= 21 RMS=9.79D+03 Max=8.34D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.43D+03 Max=4.89D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.90D+04 Max=1.57D+06 LinEq1: Iter= 12 NonCon= 21 RMS=5.87D+04 Max=5.92D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.95D+05 Max=1.92D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.91D+05 Max=2.84D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.48D+05 Max=5.56D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.39D+06 Max=1.25D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.12D+06 Max=3.28D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.49D+06 Max=9.99D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.46D+06 Max=2.71D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.94D+06 Max=3.50D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.87D+06 Max=1.59D+08 LinEq1: Iter= 22 NonCon= 21 RMS=3.43D+06 Max=2.83D+08 LinEq1: Iter= 23 NonCon= 21 RMS=6.97D+06 Max=7.11D+08 LinEq1: Iter= 24 NonCon= 18 RMS=7.85D+06 Max=4.02D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.05D+07 Max=3.99D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.26D+06 Max=1.14D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.65D+06 Max=1.76D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.90D+06 Max=1.45D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.69D+06 Max=1.91D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.85D+06 Max=2.72D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.64D+06 Max=1.99D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.28D+06 Max=9.01D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.46D+05 Max=4.65D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.94D+05 Max=3.13D+07 LinEq1: Iter= 35 NonCon= 18 RMS=5.48D+05 Max=2.51D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.83D+05 Max=2.03D+07 LinEq1: Iter= 37 NonCon= 17 RMS=3.88D+05 Max=2.02D+07 LinEq1: Iter= 38 NonCon= 16 RMS=3.20D+05 Max=1.96D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.68D+05 Max=1.39D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.75D+05 Max=7.18D+06 LinEq1: Iter= 41 NonCon= 12 RMS=1.18D+05 Max=6.90D+06 LinEq1: Iter= 42 NonCon= 12 RMS=5.87D+04 Max=3.34D+06 LinEq1: Iter= 43 NonCon= 12 RMS=3.85D+04 Max=1.63D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.46D+04 Max=1.10D+06 LinEq1: Iter= 45 NonCon= 9 RMS=1.41D+04 Max=8.04D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.03D+04 Max=5.13D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.22D+03 Max=3.05D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.98D+03 Max=1.22D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.45D+03 Max=5.56D+04 LinEq1: Iter= 50 NonCon= 9 RMS=1.15D+03 Max=4.51D+04 LinEq1: Iter= 51 NonCon= 9 RMS=6.84D+02 Max=2.55D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.55D+02 Max=2.31D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.28D+02 Max=9.55D+03 LinEq1: Iter= 54 NonCon= 9 RMS=2.32D+02 Max=7.81D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.28D+01 Max=3.19D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.49D+01 Max=2.53D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.46D+01 Max=6.37D+02 LinEq1: Iter= 58 NonCon= 9 RMS=7.47D+00 Max=3.46D+02 LinEq1: Iter= 59 NonCon= 9 RMS=4.49D+00 Max=1.77D+02 LinEq1: Iter= 60 NonCon= 9 RMS=1.57D+00 Max=7.33D+01 LinEq1: Iter= 61 NonCon= 6 RMS=7.85D-01 Max=4.55D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.16D-01 Max=1.61D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.55D-01 Max=8.40D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.15D-02 Max=2.61D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.24D-02 Max=1.23D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.73D-03 Max=3.32D-01 LinEq1: Iter= 67 NonCon= 6 RMS=3.72D-03 Max=1.44D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.43D-03 Max=8.25D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.43D-04 Max=2.32D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.22D-04 Max=1.14D-02 LinEq1: Iter= 71 NonCon= 6 RMS=7.64D-05 Max=3.87D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.45D-05 Max=1.20D-03 LinEq1: Iter= 73 NonCon= 3 RMS=8.91D-06 Max=3.85D-04 LinEq1: Iter= 74 NonCon= 3 RMS=3.31D-06 Max=1.37D-04 LinEq1: Iter= 75 NonCon= 3 RMS=9.76D-07 Max=5.54D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.17D-07 Max=1.30D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.97D-07 Max=1.14D-05 LinEq1: Iter= 78 NonCon= 3 RMS=6.41D-08 Max=1.87D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.99D-08 Max=8.44D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.67D-09 Max=3.69D-07 LinEq1: Iter= 81 NonCon= 2 RMS=2.84D-09 Max=1.26D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.90D-10 Max=4.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348571D+03 2 0.189535D-01 0.348710D+03 3 -0.671470D-02 0.380151D-02 0.563931D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387248D+03 2 0.241363D-01 0.387427D+03 3 -0.903831D-02 0.387389D-02 0.692914D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414660D+03 2 0.285852D-01 0.414873D+03 3 -0.110598D-01 0.177617D-02 0.815054D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466959D+03 2 0.400053D-01 0.467258D+03 3 -0.463635D-01 -0.221544D+00 0.229521D+04 Isotropic polarizability for W= 0.088645 1076.48 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737597D+03 2 -0.988719D+00 0.732051D+03 3 0.239912D+01 -0.385570D+02 -0.192065D+06 Isotropic polarizability for W= 0.123144 -63531.68 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.297134D+03 2 0.140155D+02 0.398536D+03 3 0.361226D+00 -0.142210D-01 -0.680346D+03 Isotropic polarizability for W= 0.140195 5.11 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152218D+05 2 0.465126D+02 0.155836D+05 3 -0.244078D+02 0.589183D+01 0.412277D+04 Isotropic polarizability for W= 0.154452 11642.70 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348571D+03 0.189535D-01-0.671470D-02 2 0.189535D-01 0.348710D+03 0.380151D-02 3-0.671470D-02 0.380151D-02 0.563931D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387248D+03 0.241363D-01-0.903831D-02 2 0.241363D-01 0.387427D+03 0.387389D-02 3-0.903831D-02 0.387389D-02 0.692914D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414660D+03 0.285852D-01-0.110598D-01 2 0.285852D-01 0.414873D+03 0.177617D-02 3-0.110598D-01 0.177617D-02 0.815054D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466959D+03 0.400053D-01-0.463635D-01 2 0.400053D-01 0.467258D+03-0.221544D+00 3-0.463635D-01-0.221544D+00 0.229521D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737597D+03-0.988719D+00 0.239912D+01 2-0.988719D+00 0.732051D+03-0.385570D+02 3 0.239912D+01-0.385570D+02-0.192065D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.297134D+03 0.140155D+02 0.361226D+00 2 0.140155D+02 0.398536D+03-0.142210D-01 3 0.361226D+00-0.142210D-01-0.680346D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152218D+05 0.465126D+02-0.244078D+02 2 0.465126D+02 0.155836D+05 0.589183D+01 3-0.244078D+02 0.589183D+01 0.412277D+04 Leave Link 1002 at Thu Aug 7 02:40:29 2008, MaxMem= 1009254400 cpu: 36659.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25976 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25698 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23572 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38248 -0.38207 -0.38203 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37259 -0.37253 Alpha occ. eigenvalues -- -0.37247 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35655 -0.35652 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23869 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00381 0.00387 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11157 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19894 0.20751 0.20836 0.20837 0.24056 Alpha virt. eigenvalues -- 0.24066 0.25177 0.26075 0.26077 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29260 0.29276 0.33298 0.33303 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55373 0.55376 Alpha virt. eigenvalues -- 0.56138 0.56147 0.57386 0.57411 0.59437 Alpha virt. eigenvalues -- 0.59469 0.65538 0.65558 0.65642 0.65681 Alpha virt. eigenvalues -- 0.65907 0.65909 0.69430 0.70576 0.70810 Alpha virt. eigenvalues -- 0.71191 0.71191 0.73423 0.73432 0.73994 Alpha virt. eigenvalues -- 0.73996 0.78380 0.84200 0.84216 0.87838 Alpha virt. eigenvalues -- 0.87844 0.88941 0.90136 0.90157 0.93190 Alpha virt. eigenvalues -- 0.93193 0.93207 0.98951 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02423 1.04490 1.04502 1.08239 1.08560 Alpha virt. eigenvalues -- 1.08595 1.10362 1.10419 1.11723 1.19874 Alpha virt. eigenvalues -- 1.38642 1.56047 1.56187 1.67324 1.80919 Alpha virt. eigenvalues -- 1.81012 2.80478 2.80630 3.12531 3.73786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913196 -0.005375 -0.003140 -0.003118 -0.003241 0.080632 2 Ag -0.005375 18.912630 0.080617 0.080635 0.080743 -0.003238 3 Ag -0.003140 0.080617 18.607679 0.011276 0.048165 0.011475 4 Ag -0.003118 0.080635 0.011276 18.607790 0.048125 0.064513 5 Ag -0.003241 0.080743 0.048165 0.048125 18.608547 0.064944 6 Ag 0.080632 -0.003238 0.011475 0.064513 0.064944 18.608386 7 Ag 0.080616 -0.003221 0.064455 0.011452 0.064848 0.047999 8 Ag 0.080622 -0.003226 0.064530 0.011458 0.011514 0.011548 9 Ag 0.080572 -0.003194 0.011455 0.064377 0.011518 0.048057 10 Ag -0.003260 0.080746 0.048123 0.048197 0.011619 0.011542 7 8 9 10 1 Ag 0.080616 0.080622 0.080572 -0.003260 2 Ag -0.003221 -0.003226 -0.003194 0.080746 3 Ag 0.064455 0.064530 0.011455 0.048123 4 Ag 0.011452 0.011458 0.064377 0.048197 5 Ag 0.064848 0.011514 0.011518 0.011619 6 Ag 0.047999 0.011548 0.048057 0.011542 7 Ag 18.608111 0.048185 0.011455 0.011508 8 Ag 0.048185 18.608326 0.047970 0.064960 9 Ag 0.011455 0.047970 18.608170 0.064856 10 Ag 0.011508 0.064960 0.064856 18.608576 Mulliken atomic charges: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055364 4 Ag 0.055296 5 Ag 0.053218 6 Ag 0.054143 7 Ag 0.054593 8 Ag 0.054113 9 Ag 0.054765 10 Ag 0.053132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217504 2 Ag -0.217118 3 Ag 0.055364 4 Ag 0.055296 5 Ag 0.053218 6 Ag 0.054143 7 Ag 0.054593 8 Ag 0.054113 9 Ag 0.054765 10 Ag 0.053132 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0003 Z= -0.0026 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6577 YY= -194.6271 ZZ= -206.1145 XY= 0.0041 XZ= 0.0006 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8087 YY= 3.8393 ZZ= -7.6481 XY= 0.0041 XZ= 0.0006 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0466 YYY= 0.0437 ZZZ= -1991.3286 XYY= 0.0127 XXY= 0.0108 XXZ= -626.8985 XZZ= 0.0173 YZZ= 0.0313 YYZ= -626.7632 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5400 YYYY= -2146.0156 ZZZZ=-17541.8572 XXXY= -0.1209 XXXZ= 0.1372 YYYX= -0.1133 YYYZ= 0.1085 ZZZX= 0.1427 ZZZY= 0.1862 XXYY= -715.1127 XXZZ= -3117.7933 YYZZ= -3117.4366 XXYZ= 0.0245 YYXZ= 0.0272 ZZXY= -0.0222 N-N= 2.451895725746D+03 E-N=-8.035329230881D+03 KE= 5.398935433903D+02 Exact polarizability: 348.571 0.019 348.710 -0.007 0.004 563.931 Approx polarizability: 935.671 0.059 936.084 -0.028 0.0341491.811 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 02:40:43 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 2. Leave Link 106 at Thu Aug 7 02:40:55 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744323135 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 02:41:06 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 02:41:29 2008, MaxMem= 1009254400 cpu: 46.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 02:41:40 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. Leave Link 401 at Thu Aug 7 02:41:51 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691804205 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691804205 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691808823 Delta-E= -0.000000046187 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691808823 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.76D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691808908 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691808908 IErMin= 2 ErrMin= 1.63D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.456D+00 0.553D+00 Coeff: -0.880D-02 0.456D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.12D-05 DE=-8.48D-10 OVMax= 3.39D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691809083 Delta-E= -0.000000001753 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691809083 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.86D-06 DE=-1.75D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691809155 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691809155 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.682D-01 0.145D+00 0.193D+00 0.597D+00 Coeff: -0.362D-02 0.682D-01 0.145D+00 0.193D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.82D-06 DE=-7.13D-10 OVMax= 6.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691809161 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691809161 IErMin= 6 ErrMin= 8.89D-08 ErrMax= 8.89D-08 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.189D-01 0.905D-02 0.449D-01 0.362D+00 0.603D+00 Coeff: -0.281D-03-0.189D-01 0.905D-02 0.449D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-6.37D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691809158 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691809161 IErMin= 7 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.253D-01-0.254D-01-0.121D-01 0.643D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.670D-03-0.253D-01-0.254D-01-0.121D-01 0.643D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.12D-07 DE= 2.96D-11 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691809160 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1458.04691809161 IErMin= 8 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 4.44D-14 BMatP= 3.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.709D-02-0.870D-02-0.751D-02-0.465D-02 0.322D-01 Coeff-Com: 0.285D+00 0.711D+00 Coeff: 0.250D-03-0.709D-02-0.870D-02-0.751D-02-0.465D-02 0.322D-01 Coeff: 0.285D+00 0.711D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=2.08D-07 DE=-2.41D-11 OVMax= 8.49D-07 SCF Done: E(RB+HF-LYP) = -1458.04691809 A.U. after 8 cycles Convg = 0.5848D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935438481D+02 PE=-8.035286888369D+03 EE= 3.585471994116D+03 Leave Link 502 at Thu Aug 7 02:44:02 2008, MaxMem= 1009254400 cpu: 474.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54211702D-01 Leave Link 801 at Thu Aug 7 02:44:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.03D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.80D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.41D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.18D+02 Max=1.25D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.01D+02 Max=6.32D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.46D+03 Max=1.32D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.94D+03 Max=2.21D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.71D+03 Max=2.39D+05 LinEq1: Iter= 9 NonCon= 21 RMS=8.65D+03 Max=8.32D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.36D+03 Max=3.87D+05 LinEq1: Iter= 11 NonCon= 21 RMS=7.90D+03 Max=8.27D+05 LinEq1: Iter= 12 NonCon= 21 RMS=1.67D+04 Max=1.64D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.30D+04 Max=3.01D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.02D+05 Max=6.58D+06 LinEq1: Iter= 15 NonCon= 21 RMS=2.58D+05 Max=2.14D+07 LinEq1: Iter= 16 NonCon= 21 RMS=5.13D+05 Max=3.21D+07 LinEq1: Iter= 17 NonCon= 21 RMS=1.76D+06 Max=1.65D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.19D+06 Max=1.04D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.68D+06 Max=8.03D+07 LinEq1: Iter= 20 NonCon= 21 RMS=1.91D+06 Max=1.51D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.25D+06 Max=1.42D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.80D+06 Max=1.35D+08 LinEq1: Iter= 23 NonCon= 19 RMS=3.50D+06 Max=3.36D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.91D+06 Max=4.35D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.46D+06 Max=3.03D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.08D+06 Max=1.42D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.08D+06 Max=7.08D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.39D+06 Max=1.12D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.56D+06 Max=1.21D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.56D+06 Max=1.36D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.26D+06 Max=9.80D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.31D+06 Max=7.21D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.68D+05 Max=4.77D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.98D+05 Max=1.81D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.66D+05 Max=1.95D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.90D+05 Max=1.53D+07 LinEq1: Iter= 37 NonCon= 16 RMS=3.38D+05 Max=2.02D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.56D+05 Max=9.99D+06 LinEq1: Iter= 39 NonCon= 15 RMS=2.42D+05 Max=1.20D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.36D+05 Max=5.51D+06 LinEq1: Iter= 41 NonCon= 13 RMS=1.23D+05 Max=6.92D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.14D+04 Max=2.03D+06 LinEq1: Iter= 43 NonCon= 12 RMS=5.73D+04 Max=2.69D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.80D+04 Max=1.98D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.04D+04 Max=1.37D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.62D+04 Max=1.07D+06 LinEq1: Iter= 47 NonCon= 9 RMS=1.07D+04 Max=4.28D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.98D+03 Max=1.35D+05 LinEq1: Iter= 49 NonCon= 9 RMS=3.75D+03 Max=1.05D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.50D+03 Max=4.86D+04 LinEq1: Iter= 51 NonCon= 9 RMS=7.04D+02 Max=3.19D+04 LinEq1: Iter= 52 NonCon= 9 RMS=5.32D+02 Max=2.24D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.23D+02 Max=1.49D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.56D+02 Max=7.72D+03 LinEq1: Iter= 55 NonCon= 9 RMS=8.15D+01 Max=4.43D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.27D+01 Max=2.68D+03 LinEq1: Iter= 57 NonCon= 9 RMS=2.99D+01 Max=1.15D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.54D+01 Max=5.97D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.02D+00 Max=1.92D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.08D+00 Max=7.40D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.71D-01 Max=3.96D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.93D-01 Max=4.29D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.13D-01 Max=1.51D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.71D-02 Max=2.39D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.87D-02 Max=9.74D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.24D-03 Max=2.64D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.65D-03 Max=1.20D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.30D-03 Max=5.90D-02 LinEq1: Iter= 69 NonCon= 6 RMS=5.84D-04 Max=2.33D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.95D-04 Max=1.12D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.69D-05 Max=5.00D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.78D-05 Max=1.09D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.66D-06 Max=2.82D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.58D-06 Max=1.15D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.52D-07 Max=5.03D-05 LinEq1: Iter= 76 NonCon= 3 RMS=3.73D-07 Max=2.05D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.27D-07 Max=6.40D-06 LinEq1: Iter= 78 NonCon= 3 RMS=5.27D-08 Max=2.40D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.84D-08 Max=7.64D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.73D-09 Max=3.14D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.05D-09 Max=1.62D-07 LinEq1: Iter= 82 NonCon= 0 RMS=9.76D-10 Max=4.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348574D+03 2 0.136313D-01 0.348720D+03 3 -0.648321D-02 0.212168D-02 0.563924D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387251D+03 2 0.172755D-01 0.387437D+03 3 -0.874060D-02 0.151699D-02 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414662D+03 2 0.200514D-01 0.414883D+03 3 -0.109080D-01 -0.497237D-03 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466961D+03 2 0.253791D-01 0.467270D+03 3 -0.211207D-01 -0.142838D+00 0.228946D+04 Isotropic polarizability for W= 0.088645 1074.56 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737855D+03 2 0.468754D-01 0.730384D+03 3 0.144829D+02 -0.267094D+02 -0.197012D+06 Isotropic polarizability for W= 0.123144 -65181.23 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306673D+03 2 0.540440D+01 0.412386D+03 3 -0.308624D+00 0.394788D+00 -0.680001D+03 Isotropic polarizability for W= 0.140195 13.02 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152226D+05 2 0.633707D+02 0.155776D+05 3 0.141954D+02 -0.119716D+02 0.424692D+04 Isotropic polarizability for W= 0.154452 11682.39 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348574D+03 0.136313D-01-0.648321D-02 2 0.136313D-01 0.348720D+03 0.212168D-02 3-0.648321D-02 0.212168D-02 0.563924D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387251D+03 0.172755D-01-0.874060D-02 2 0.172755D-01 0.387437D+03 0.151699D-02 3-0.874060D-02 0.151699D-02 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414662D+03 0.200514D-01-0.109080D-01 2 0.200514D-01 0.414883D+03-0.497237D-03 3-0.109080D-01-0.497237D-03 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466961D+03 0.253791D-01-0.211207D-01 2 0.253791D-01 0.467270D+03-0.142838D+00 3-0.211207D-01-0.142838D+00 0.228946D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737855D+03 0.468754D-01 0.144829D+02 2 0.468754D-01 0.730384D+03-0.267094D+02 3 0.144829D+02-0.267094D+02-0.197012D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306673D+03 0.540440D+01-0.308624D+00 2 0.540440D+01 0.412386D+03 0.394788D+00 3-0.308624D+00 0.394788D+00-0.680001D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152226D+05 0.633707D+02 0.141954D+02 2 0.633707D+02 0.155776D+05-0.119716D+02 3 0.141954D+02-0.119716D+02 0.424692D+04 Leave Link 1002 at Thu Aug 7 05:19:59 2008, MaxMem= 1009254400 cpu: 36663.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59829 -3.59824 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23697 Alpha occ. eigenvalues -- -2.23692 -2.23570 -2.23570 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37757 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34136 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31957 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10359 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06192 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20836 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25175 0.26072 0.26075 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29262 0.29277 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55374 0.55376 Alpha virt. eigenvalues -- 0.56136 0.56147 0.57385 0.57410 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65560 0.65640 0.65679 Alpha virt. eigenvalues -- 0.65907 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71190 0.71193 0.73423 0.73429 0.73988 Alpha virt. eigenvalues -- 0.73994 0.78381 0.84198 0.84217 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88941 0.90138 0.90156 0.93189 Alpha virt. eigenvalues -- 0.93195 0.93203 0.98951 0.98960 1.02391 Alpha virt. eigenvalues -- 1.02419 1.04488 1.04500 1.08246 1.08581 Alpha virt. eigenvalues -- 1.08602 1.10349 1.10396 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56132 1.67336 1.80964 Alpha virt. eigenvalues -- 1.81025 2.80529 2.80628 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913180 -0.005372 -0.003168 -0.003142 -0.003261 0.080678 2 Ag -0.005372 18.912620 0.080599 0.080665 0.080711 -0.003233 3 Ag -0.003168 0.080599 18.607733 0.011270 0.048186 0.011464 4 Ag -0.003142 0.080665 0.011270 18.607804 0.048148 0.064475 5 Ag -0.003261 0.080711 0.048186 0.048148 18.608571 0.064912 6 Ag 0.080678 -0.003233 0.011464 0.064475 0.064912 18.608275 7 Ag 0.080578 -0.003218 0.064471 0.011469 0.064861 0.047957 8 Ag 0.080661 -0.003231 0.064513 0.011485 0.011514 0.011523 9 Ag 0.080618 -0.003197 0.011464 0.064347 0.011517 0.048209 10 Ag -0.003238 0.080801 0.048154 0.048117 0.011628 0.011540 7 8 9 10 1 Ag 0.080578 0.080661 0.080618 -0.003238 2 Ag -0.003218 -0.003231 -0.003197 0.080801 3 Ag 0.064471 0.064513 0.011464 0.048154 4 Ag 0.011469 0.011485 0.064347 0.048117 5 Ag 0.064861 0.011514 0.011517 0.011628 6 Ag 0.047957 0.011523 0.048209 0.011540 7 Ag 18.608094 0.048172 0.011469 0.011523 8 Ag 0.048172 18.608287 0.047987 0.064870 9 Ag 0.011469 0.047987 18.608326 0.064749 10 Ag 0.011523 0.064870 0.064749 18.608625 Mulliken atomic charges: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055315 4 Ag 0.055362 5 Ag 0.053213 6 Ag 0.054200 7 Ag 0.054624 8 Ag 0.054220 9 Ag 0.054512 10 Ag 0.053231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217534 2 Ag -0.217144 3 Ag 0.055315 4 Ag 0.055362 5 Ag 0.053213 6 Ag 0.054200 7 Ag 0.054624 8 Ag 0.054220 9 Ag 0.054512 10 Ag 0.053231 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6562 YY= -194.6251 ZZ= -206.1151 XY= 0.0039 XZ= 0.0021 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8093 YY= 3.8404 ZZ= -7.6497 XY= 0.0039 XZ= 0.0021 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= -0.0162 ZZZ= -1991.3963 XYY= 0.0153 XXY= -0.0084 XXZ= -626.9175 XZZ= 0.0277 YZZ= -0.0119 YYZ= -626.7772 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5263 YYYY= -2146.3342 ZZZZ=-17542.4076 XXXY= -0.0337 XXXZ= 0.2095 YYYX= -0.0340 YYYZ= -0.1164 ZZZX= 0.3099 ZZZY= -0.1861 XXYY= -715.1561 XXZZ= -3117.8943 YYZZ= -3117.5511 XXYZ= -0.0456 YYXZ= 0.0716 ZZXY= 0.0128 N-N= 2.451874432314D+03 E-N=-8.035286891981D+03 KE= 5.398935438481D+02 Exact polarizability: 348.574 0.014 348.720 -0.006 0.002 563.924 Approx polarizability: 935.679 0.062 936.130 -0.007 0.0021491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 05:20:12 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 1. Leave Link 106 at Thu Aug 7 05:20:24 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931849226 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 05:20:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 05:21:01 2008, MaxMem= 1009254400 cpu: 47.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 05:21:17 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 05:21:28 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821113 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821113 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.35D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691825732 Delta-E= -0.000000046189 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691825732 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.14D-05 DE=-4.62D-08 OVMax= 3.85D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691825823 Delta-E= -0.000000000905 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691825823 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-02 0.455D+00 0.554D+00 Coeff: -0.888D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=1.12D-05 DE=-9.05D-10 OVMax= 3.42D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691825992 Delta-E= -0.000000001697 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691825992 IErMin= 2 ErrMin= 1.57D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Coeff: -0.848D-02 0.266D+00 0.387D+00 0.356D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.87D-06 DE=-1.70D-09 OVMax= 1.31D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691826062 Delta-E= -0.000000000692 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691826062 IErMin= 5 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.678D-01 0.145D+00 0.194D+00 0.597D+00 Coeff: -0.361D-02 0.678D-01 0.145D+00 0.194D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.81D-06 DE=-6.92D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691826064 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691826064 IErMin= 6 ErrMin= 7.92D-08 ErrMax= 7.92D-08 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.190D-01 0.896D-02 0.455D-01 0.362D+00 0.603D+00 Coeff: -0.276D-03-0.190D-01 0.896D-02 0.455D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-2.82D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691826064 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691826064 IErMin= 7 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.254D-01-0.254D-01-0.118D-01 0.647D-01 0.280D+00 Coeff-Com: 0.717D+00 Coeff: 0.670D-03-0.254D-01-0.254D-01-0.118D-01 0.647D-01 0.280D+00 Coeff: 0.717D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.07D-07 DE= 0.00D+00 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691826069 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691826069 IErMin= 8 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 4.74D-14 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.753D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff-Com: 0.295D+00 0.695D+00 Coeff: 0.262D-03-0.753D-02-0.916D-02-0.771D-02-0.344D-02 0.376D-01 Coeff: 0.295D+00 0.695D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=2.17D-07 DE=-5.14D-11 OVMax= 8.44D-07 SCF Done: E(RB+HF-LYP) = -1458.04691826 A.U. after 8 cycles Convg = 0.5964D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934704358D+02 PE=-8.035125217169D+03 EE= 3.585391643550D+03 Leave Link 502 at Thu Aug 7 05:23:41 2008, MaxMem= 1009254400 cpu: 475.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54199293D-01 Leave Link 801 at Thu Aug 7 05:23:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.97D+00 Max=1.02D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.83D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.35D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.41D+02 Max=1.49D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.64D+02 Max=7.00D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.52D+03 Max=1.25D+05 LinEq1: Iter= 7 NonCon= 21 RMS=2.13D+03 Max=2.24D+05 LinEq1: Iter= 8 NonCon= 21 RMS=4.30D+03 Max=4.60D+05 LinEq1: Iter= 9 NonCon= 21 RMS=1.13D+04 Max=8.68D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.36D+03 Max=4.49D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.51D+04 Max=1.36D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.12D+04 Max=3.61D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.44D+05 Max=1.42D+07 LinEq1: Iter= 14 NonCon= 21 RMS=3.36D+05 Max=2.39D+07 LinEq1: Iter= 15 NonCon= 21 RMS=7.07D+05 Max=5.35D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.45D+06 Max=1.17D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.07D+06 Max=2.94D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.39D+06 Max=9.86D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.70D+06 Max=9.79D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.32D+06 Max=2.51D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.39D+06 Max=1.32D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.72D+06 Max=1.30D+08 LinEq1: Iter= 23 NonCon= 21 RMS=3.01D+06 Max=2.43D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.67D+06 Max=4.13D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.24D+06 Max=2.53D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.03D+06 Max=9.51D+07 LinEq1: Iter= 27 NonCon= 18 RMS=9.68D+05 Max=6.13D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.56D+06 Max=1.10D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.10D+06 Max=1.50D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.32D+06 Max=9.57D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.82D+06 Max=9.27D+07 LinEq1: Iter= 32 NonCon= 18 RMS=1.16D+06 Max=9.42D+07 LinEq1: Iter= 33 NonCon= 18 RMS=5.61D+05 Max=3.05D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.69D+05 Max=2.06D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.46D+05 Max=1.51D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.90D+05 Max=1.26D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.31D+05 Max=1.44D+07 LinEq1: Iter= 38 NonCon= 16 RMS=1.88D+05 Max=9.32D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.83D+05 Max=1.22D+07 LinEq1: Iter= 40 NonCon= 15 RMS=1.23D+05 Max=5.36D+06 LinEq1: Iter= 41 NonCon= 14 RMS=9.44D+04 Max=4.18D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.07D+04 Max=2.26D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.68D+04 Max=2.05D+06 LinEq1: Iter= 44 NonCon= 11 RMS=3.67D+04 Max=2.18D+06 LinEq1: Iter= 45 NonCon= 11 RMS=3.43D+04 Max=1.78D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.92D+04 Max=7.05D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.06D+04 Max=4.04D+05 LinEq1: Iter= 48 NonCon= 9 RMS=5.77D+03 Max=1.95D+05 LinEq1: Iter= 49 NonCon= 9 RMS=4.20D+03 Max=1.58D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.55D+03 Max=5.16D+04 LinEq1: Iter= 51 NonCon= 9 RMS=8.53D+02 Max=3.78D+04 LinEq1: Iter= 52 NonCon= 9 RMS=6.76D+02 Max=2.34D+04 LinEq1: Iter= 53 NonCon= 9 RMS=4.62D+02 Max=1.67D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.94D+02 Max=8.74D+03 LinEq1: Iter= 55 NonCon= 9 RMS=9.04D+01 Max=5.05D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.76D+01 Max=2.92D+03 LinEq1: Iter= 57 NonCon= 9 RMS=3.13D+01 Max=1.17D+03 LinEq1: Iter= 58 NonCon= 9 RMS=1.57D+01 Max=6.66D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.18D+00 Max=2.01D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.07D+00 Max=9.58D+01 LinEq1: Iter= 61 NonCon= 9 RMS=9.32D-01 Max=3.71D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.96D-01 Max=4.35D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.27D-01 Max=1.51D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.95D-02 Max=2.47D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.16D-02 Max=1.25D+00 LinEq1: Iter= 66 NonCon= 6 RMS=6.89D-03 Max=3.01D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.86D-03 Max=1.16D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.31D-03 Max=4.99D-02 LinEq1: Iter= 69 NonCon= 6 RMS=6.66D-04 Max=2.59D-02 LinEq1: Iter= 70 NonCon= 6 RMS=2.18D-04 Max=1.10D-02 LinEq1: Iter= 71 NonCon= 6 RMS=8.32D-05 Max=4.63D-03 LinEq1: Iter= 72 NonCon= 5 RMS=2.74D-05 Max=1.04D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.80D-06 Max=3.39D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.57D-06 Max=1.17D-04 LinEq1: Iter= 75 NonCon= 3 RMS=8.73D-07 Max=4.95D-05 LinEq1: Iter= 76 NonCon= 3 RMS=4.58D-07 Max=2.43D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.60D-07 Max=8.34D-06 LinEq1: Iter= 78 NonCon= 3 RMS=6.17D-08 Max=2.16D-06 LinEq1: Iter= 79 NonCon= 3 RMS=2.09D-08 Max=8.47D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.30D-09 Max=2.63D-07 LinEq1: Iter= 81 NonCon= 2 RMS=3.18D-09 Max=1.45D-07 LinEq1: Iter= 82 NonCon= 0 RMS=1.05D-09 Max=4.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348593D+03 2 0.152775D-02 0.348739D+03 3 0.657039D-02 -0.109114D-01 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387276D+03 2 0.205783D-02 0.387462D+03 3 0.747274D-02 -0.147431D-01 0.692947D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414693D+03 2 0.289403D-02 0.414914D+03 3 0.652682D-02 -0.179511D-01 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.467006D+03 2 0.722397D-02 0.467315D+03 3 -0.170220D+00 0.440248D-02 0.230452D+04 Isotropic polarizability for W= 0.088645 1079.61 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739267D+03 2 -0.937893D+00 0.731508D+03 3 -0.434157D+02 0.248925D+02 -0.185360D+06 Isotropic polarizability for W= 0.123144 -61296.28 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303338D+03 2 0.612544D+01 0.409796D+03 3 0.345258D+00 -0.180780D+00 -0.680395D+03 Isotropic polarizability for W= 0.140195 10.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.153169D+05 2 -0.309562D+02 0.156764D+05 3 -0.690647D+01 0.952435D+01 0.407660D+04 Isotropic polarizability for W= 0.154452 11689.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348593D+03 0.152775D-02 0.657039D-02 2 0.152775D-02 0.348739D+03-0.109114D-01 3 0.657039D-02-0.109114D-01 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387276D+03 0.205783D-02 0.747274D-02 2 0.205783D-02 0.387462D+03-0.147431D-01 3 0.747274D-02-0.147431D-01 0.692947D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414693D+03 0.289403D-02 0.652682D-02 2 0.289403D-02 0.414914D+03-0.179511D-01 3 0.652682D-02-0.179511D-01 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.467006D+03 0.722397D-02-0.170220D+00 2 0.722397D-02 0.467315D+03 0.440248D-02 3-0.170220D+00 0.440248D-02 0.230452D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739267D+03-0.937893D+00-0.434157D+02 2-0.937893D+00 0.731508D+03 0.248925D+02 3-0.434157D+02 0.248925D+02-0.185360D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303338D+03 0.612544D+01 0.345258D+00 2 0.612544D+01 0.409796D+03-0.180780D+00 3 0.345258D+00-0.180780D+00-0.680395D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.153169D+05-0.309562D+02-0.690647D+01 2-0.309562D+02 0.156764D+05 0.952435D+01 3-0.690647D+01 0.952435D+01 0.407660D+04 Leave Link 1002 at Thu Aug 7 08:00:38 2008, MaxMem= 1009254400 cpu: 36638.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59831 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23699 Alpha occ. eigenvalues -- -2.23692 -2.23573 -2.23573 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37752 -0.37259 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34138 -0.34132 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25177 0.26074 0.26077 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29258 0.29272 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55373 0.55373 Alpha virt. eigenvalues -- 0.56135 0.56147 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65556 0.65638 0.65677 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71186 0.71190 0.73424 0.73433 0.73994 Alpha virt. eigenvalues -- 0.73999 0.78378 0.84196 0.84215 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90134 0.90152 0.93186 Alpha virt. eigenvalues -- 0.93193 0.93208 0.98945 0.98954 1.02394 Alpha virt. eigenvalues -- 1.02423 1.04489 1.04501 1.08232 1.08558 Alpha virt. eigenvalues -- 1.08581 1.10383 1.10427 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80918 Alpha virt. eigenvalues -- 1.80975 2.80501 2.80593 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913245 -0.005374 -0.003136 -0.003151 -0.003229 0.080583 2 Ag -0.005374 18.912678 0.080650 0.080558 0.080762 -0.003218 3 Ag -0.003136 0.080650 18.607730 0.011272 0.048147 0.011460 4 Ag -0.003151 0.080558 0.011272 18.607662 0.048117 0.064558 5 Ag -0.003229 0.080762 0.048147 0.048117 18.608568 0.064926 6 Ag 0.080583 -0.003218 0.011460 0.064558 0.064926 18.608222 7 Ag 0.080645 -0.003206 0.064488 0.011439 0.064878 0.047953 8 Ag 0.080566 -0.003216 0.064528 0.011433 0.011511 0.011522 9 Ag 0.080607 -0.003238 0.011446 0.064605 0.011499 0.048156 10 Ag -0.003247 0.080694 0.048123 0.048191 0.011631 0.011489 7 8 9 10 1 Ag 0.080645 0.080566 0.080607 -0.003247 2 Ag -0.003206 -0.003216 -0.003238 0.080694 3 Ag 0.064488 0.064528 0.011446 0.048123 4 Ag 0.011439 0.011433 0.064605 0.048191 5 Ag 0.064878 0.011511 0.011499 0.011631 6 Ag 0.047953 0.011522 0.048156 0.011489 7 Ag 18.608218 0.048168 0.011500 0.011493 8 Ag 0.048168 18.608233 0.047934 0.064952 9 Ag 0.011500 0.047934 18.608007 0.065006 10 Ag 0.011493 0.064952 0.065006 18.608483 Mulliken atomic charges: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055292 4 Ag 0.055316 5 Ag 0.053190 6 Ag 0.054347 7 Ag 0.054425 8 Ag 0.054368 9 Ag 0.054477 10 Ag 0.053185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217509 2 Ag -0.217090 3 Ag 0.055292 4 Ag 0.055316 5 Ag 0.053190 6 Ag 0.054347 7 Ag 0.054425 8 Ag 0.054368 9 Ag 0.054477 10 Ag 0.053185 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6573 YY= -194.6262 ZZ= -206.1148 XY= -0.0008 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8088 YY= 3.8399 ZZ= -7.6487 XY= -0.0008 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0393 YYY= -0.0142 ZZZ= -1991.2614 XYY= 0.0094 XXY= -0.0025 XXZ= -626.8831 XZZ= 0.0141 YZZ= 0.0016 YYZ= -626.7428 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5425 YYYY= -2146.3504 ZZZZ=-17541.3108 XXXY= -0.0656 XXXZ= 0.0443 YYYX= -0.0660 YYYZ= 0.0485 ZZZX= 0.0160 ZZZY= 0.1077 XXYY= -715.1621 XXZZ= -3117.7441 YYZZ= -3117.4011 XXYZ= 0.0203 YYXZ= 0.0058 ZZXY= -0.0344 N-N= 2.451793184923D+03 E-N=-8.035125213741D+03 KE= 5.398934704358D+02 Exact polarizability: 348.593 0.002 348.739 0.007 -0.011 563.957 Approx polarizability: 935.719 -0.018 936.171 0.022 -0.0271491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 08:00:53 2008, MaxMem= 1009254400 cpu: 5.9 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 2. Leave Link 106 at Thu Aug 7 08:01:06 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8338027984 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 08:01:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 08:01:41 2008, MaxMem= 1009254400 cpu: 47.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 08:01:52 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 08:02:04 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813858 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813858 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.43D-04 OVMax= 1.03D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817753 Delta-E= -0.000000038951 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817753 IErMin= 2 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-01 0.961D+00 Coeff: 0.388D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=3.29D-05 DE=-3.90D-08 OVMax= 3.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817787 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817787 IErMin= 2 ErrMin= 1.51D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.458D+00 0.553D+00 Coeff: -0.107D-01 0.458D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.66D-06 DE=-3.37D-10 OVMax= 3.35D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817889 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817889 IErMin= 2 ErrMin= 1.51D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.406D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=3.92D-06 DE=-1.02D-09 OVMax= 1.47D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817964 Delta-E= -0.000000000752 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817964 IErMin= 5 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.426D-01 0.114D+00 0.134D+00 0.712D+00 Coeff: -0.288D-02 0.426D-01 0.114D+00 0.134D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.24D-07 DE=-7.52D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817962 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691817964 IErMin= 6 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 6.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.148D-01 0.659D-02 0.378D-01 0.327D+00 0.644D+00 Coeff: -0.108D-03-0.148D-01 0.659D-02 0.378D-01 0.327D+00 0.644D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.69D-07 DE= 2.27D-11 OVMax= 9.09D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817963 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1458.04691817964 IErMin= 7 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.796D-02 0.964D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.796D-02 0.964D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=7.49D-08 DE=-1.32D-11 OVMax= 4.43D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4623D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070934D+02 PE=-8.035206041293D+03 EE= 3.585431813222D+03 Leave Link 502 at Thu Aug 7 08:04:14 2008, MaxMem= 1009254400 cpu: 459.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54204207D-01 Leave Link 801 at Thu Aug 7 08:04:25 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.01D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.75D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.39D+01 Max=7.21D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.27D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.03D+02 Max=1.06D+04 LinEq1: Iter= 5 NonCon= 21 RMS=4.27D+02 Max=5.06D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.02D+03 Max=1.09D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.66D+03 Max=1.91D+05 LinEq1: Iter= 8 NonCon= 21 RMS=1.93D+03 Max=1.23D+05 LinEq1: Iter= 9 NonCon= 21 RMS=3.36D+03 Max=3.89D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.03D+03 Max=3.90D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.64D+04 Max=1.54D+06 LinEq1: Iter= 12 NonCon= 21 RMS=4.68D+04 Max=5.38D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.40D+05 Max=1.54D+07 LinEq1: Iter= 14 NonCon= 21 RMS=4.12D+05 Max=2.81D+07 LinEq1: Iter= 15 NonCon= 21 RMS=8.31D+05 Max=6.96D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.31D+06 Max=1.25D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.36D+06 Max=3.73D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.42D+06 Max=9.51D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.87D+06 Max=1.42D+08 LinEq1: Iter= 20 NonCon= 21 RMS=2.92D+06 Max=3.14D+08 LinEq1: Iter= 21 NonCon= 21 RMS=2.53D+06 Max=1.18D+08 LinEq1: Iter= 22 NonCon= 21 RMS=1.94D+06 Max=2.37D+08 LinEq1: Iter= 23 NonCon= 20 RMS=2.79D+06 Max=2.39D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.15D+06 Max=3.56D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.70D+06 Max=4.97D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.03D+06 Max=1.11D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.01D+06 Max=5.55D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.33D+06 Max=1.24D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.88D+06 Max=1.52D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.58D+06 Max=9.42D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.73D+06 Max=1.18D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.25D+06 Max=1.04D+08 LinEq1: Iter= 33 NonCon= 18 RMS=7.32D+05 Max=3.82D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.97D+05 Max=2.94D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.21D+05 Max=1.78D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.61D+05 Max=2.46D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.25D+05 Max=1.07D+07 LinEq1: Iter= 38 NonCon= 16 RMS=2.53D+05 Max=1.46D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.61D+05 Max=6.37D+06 LinEq1: Iter= 40 NonCon= 15 RMS=1.47D+05 Max=6.92D+06 LinEq1: Iter= 41 NonCon= 14 RMS=1.18D+05 Max=5.15D+06 LinEq1: Iter= 42 NonCon= 12 RMS=8.61D+04 Max=4.39D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.85D+04 Max=1.94D+06 LinEq1: Iter= 44 NonCon= 12 RMS=2.81D+04 Max=1.60D+06 LinEq1: Iter= 45 NonCon= 10 RMS=2.46D+04 Max=1.38D+06 LinEq1: Iter= 46 NonCon= 9 RMS=2.05D+04 Max=9.88D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.28D+04 Max=5.31D+05 LinEq1: Iter= 48 NonCon= 9 RMS=7.78D+03 Max=1.82D+05 LinEq1: Iter= 49 NonCon= 9 RMS=5.10D+03 Max=1.63D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.52D+03 Max=4.92D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.65D+02 Max=2.68D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.25D+02 Max=2.35D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.19D+02 Max=9.04D+03 LinEq1: Iter= 54 NonCon= 9 RMS=2.29D+02 Max=1.29D+04 LinEq1: Iter= 55 NonCon= 9 RMS=7.62D+01 Max=2.69D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.76D+01 Max=1.44D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.19D+01 Max=7.09D+02 LinEq1: Iter= 58 NonCon= 9 RMS=6.71D+00 Max=3.47D+02 LinEq1: Iter= 59 NonCon= 9 RMS=2.60D+00 Max=1.25D+02 LinEq1: Iter= 60 NonCon= 8 RMS=1.56D+00 Max=7.56D+01 LinEq1: Iter= 61 NonCon= 7 RMS=7.09D-01 Max=2.19D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.03D-01 Max=1.41D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.88D-01 Max=7.07D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.88D-02 Max=2.12D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.09D-02 Max=1.02D+00 LinEq1: Iter= 66 NonCon= 6 RMS=7.22D-03 Max=4.83D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.40D-03 Max=1.60D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.02D-03 Max=4.37D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.15D-04 Max=1.30D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.33D-04 Max=4.37D-03 LinEq1: Iter= 71 NonCon= 5 RMS=4.94D-05 Max=2.78D-03 LinEq1: Iter= 72 NonCon= 5 RMS=1.50D-05 Max=7.56D-04 LinEq1: Iter= 73 NonCon= 3 RMS=5.47D-06 Max=2.94D-04 LinEq1: Iter= 74 NonCon= 3 RMS=1.95D-06 Max=7.94D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.59D-07 Max=2.72D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.14D-07 Max=9.15D-06 LinEq1: Iter= 77 NonCon= 3 RMS=1.26D-07 Max=5.62D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.23D-08 Max=1.88D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.65D-08 Max=5.99D-07 LinEq1: Iter= 80 NonCon= 3 RMS=7.87D-09 Max=3.25D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.04D-09 Max=1.58D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.49D-10 Max=2.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.124233D-01 0.348729D+03 3 0.149420D-02 -0.439015D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.148235D-01 0.387450D+03 3 0.144322D-02 -0.660515D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.169099D-01 0.414898D+03 3 -0.131438D-03 -0.921119D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.233053D-01 0.467292D+03 3 -0.198900D+00 -0.697469D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738599D+03 2 -0.192032D+01 0.730988D+03 3 -0.400450D+02 0.718207D+00 -0.191011D+06 Isotropic polarizability for W= 0.123144 -63180.46 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.304891D+03 2 0.110505D+02 0.411022D+03 3 0.224887D+00 0.102953D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 11.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152695D+05 2 0.117826D+02 0.156266D+05 3 -0.177481D+02 -0.109716D+01 0.416015D+04 Isotropic polarizability for W= 0.154452 11685.40 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.124233D-01 0.149420D-02 2 0.124233D-01 0.348729D+03-0.439015D-02 3 0.149420D-02-0.439015D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.148235D-01 0.144322D-02 2 0.148235D-01 0.387450D+03-0.660515D-02 3 0.144322D-02-0.660515D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.169099D-01-0.131438D-03 2 0.169099D-01 0.414898D+03-0.921119D-02 3-0.131438D-03-0.921119D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.233053D-01-0.198900D+00 2 0.233053D-01 0.467292D+03-0.697469D-01 3-0.198900D+00-0.697469D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738599D+03-0.192032D+01-0.400450D+02 2-0.192032D+01 0.730988D+03 0.718207D+00 3-0.400450D+02 0.718207D+00-0.191011D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.304891D+03 0.110505D+02 0.224887D+00 2 0.110505D+02 0.411022D+03 0.102953D+00 3 0.224887D+00 0.102953D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152695D+05 0.117826D+02-0.177481D+02 2 0.117826D+02 0.156266D+05-0.109716D+01 3-0.177481D+02-0.109716D+01 0.416015D+04 Leave Link 1002 at Thu Aug 7 10:40:38 2008, MaxMem= 1009254400 cpu: 36588.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37755 -0.37753 -0.37261 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20835 0.20838 0.24056 Alpha virt. eigenvalues -- 0.24063 0.25176 0.26071 0.26078 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29274 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65559 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98958 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10366 1.10411 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80931 Alpha virt. eigenvalues -- 1.81010 2.80501 2.80624 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003159 -0.003139 -0.003245 0.080621 2 Ag -0.005373 18.912649 0.080619 0.080617 0.080736 -0.003220 3 Ag -0.003159 0.080619 18.607781 0.011271 0.048186 0.011470 4 Ag -0.003139 0.080617 0.011271 18.607683 0.048112 0.064507 5 Ag -0.003245 0.080736 0.048186 0.048112 18.608570 0.064917 6 Ag 0.080621 -0.003220 0.011470 0.064507 0.064917 18.608228 7 Ag 0.080621 -0.003218 0.064490 0.011446 0.064872 0.047955 8 Ag 0.080631 -0.003191 0.064482 0.011439 0.011512 0.011534 9 Ag 0.080595 -0.003250 0.011476 0.064514 0.011509 0.048177 10 Ag -0.003242 0.080747 0.048043 0.048249 0.011630 0.011507 7 8 9 10 1 Ag 0.080621 0.080631 0.080595 -0.003242 2 Ag -0.003218 -0.003191 -0.003250 0.080747 3 Ag 0.064490 0.064482 0.011476 0.048043 4 Ag 0.011446 0.011439 0.064514 0.048249 5 Ag 0.064872 0.011512 0.011509 0.011630 6 Ag 0.047955 0.011534 0.048177 0.011507 7 Ag 18.608177 0.048176 0.011474 0.011515 8 Ag 0.048176 18.608283 0.047960 0.064856 9 Ag 0.011474 0.047960 18.608143 0.064933 10 Ag 0.011515 0.064856 0.064933 18.608554 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055340 4 Ag 0.055302 5 Ag 0.053202 6 Ag 0.054306 7 Ag 0.054492 8 Ag 0.054319 9 Ag 0.054469 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055340 4 Ag 0.055302 5 Ag 0.053202 6 Ag 0.054306 7 Ag 0.054492 8 Ag 0.054319 9 Ag 0.054469 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0019 XZ= 0.0010 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8090 YY= 3.8401 ZZ= -7.6492 XY= 0.0019 XZ= 0.0010 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0173 YYY= -0.0152 ZZZ= -1991.3288 XYY= -0.0120 XXY= -0.0055 XXZ= -626.9003 XZZ= -0.0012 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5345 YYYY= -2146.3423 ZZZZ=-17541.8587 XXXY= -0.1728 XXXZ= -0.1292 YYYX= -0.1620 YYYZ= -0.0339 ZZZX= -0.1247 ZZZY= -0.0392 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4761 XXYZ= -0.0126 YYXZ= -0.0542 ZZXY= -0.0503 N-N= 2.451833802798D+03 E-N=-8.035206041205D+03 KE= 5.398935070934D+02 Exact polarizability: 348.583 0.012 348.729 0.001 -0.004 563.940 Approx polarizability: 935.699 0.049 936.150 0.019 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 10:40:51 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 1. Leave Link 106 at Thu Aug 7 10:41:03 2008, MaxMem= 1009254400 cpu: 5.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8337985047 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 10:41:16 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 10:41:38 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 10:41:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 10:42:01 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691813820 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691813820 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.43D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691817716 Delta-E= -0.000000038953 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691817716 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-01 0.961D+00 Coeff: 0.388D-01 0.961D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=3.29D-05 DE=-3.90D-08 OVMax= 3.38D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691817748 Delta-E= -0.000000000323 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691817748 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.459D+00 0.552D+00 Coeff: -0.107D-01 0.459D+00 0.552D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=8.70D-06 DE=-3.23D-10 OVMax= 3.38D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691817852 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691817852 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.280D+00 0.405D+00 0.324D+00 Coeff: -0.970D-02 0.280D+00 0.405D+00 0.324D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.93D-06 DE=-1.04D-09 OVMax= 1.49D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691817923 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691817923 IErMin= 5 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.425D-01 0.114D+00 0.133D+00 0.712D+00 Coeff: -0.287D-02 0.425D-01 0.114D+00 0.133D+00 0.712D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.23D-07 DE=-7.13D-10 OVMax= 3.02D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691817926 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691817926 IErMin= 6 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 6.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.148D-01 0.659D-02 0.374D-01 0.327D+00 0.644D+00 Coeff: -0.107D-03-0.148D-01 0.659D-02 0.374D-01 0.327D+00 0.644D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.68D-07 DE=-2.91D-11 OVMax= 9.09D-07 Cycle 7 Pass 1 IDiag 1: E= -1458.04691817924 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1458.04691817926 IErMin= 7 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.136D-01-0.795D-02 0.949D-02 0.118D+00 0.329D+00 Coeff-Com: 0.565D+00 Coeff: 0.239D-03-0.136D-01-0.795D-02 0.949D-02 0.118D+00 0.329D+00 Coeff: 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=7.49D-08 DE= 2.05D-11 OVMax= 4.43D-07 SCF Done: E(RB+HF-LYP) = -1458.04691818 A.U. after 7 cycles Convg = 0.4621D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935070970D+02 PE=-8.035206032813D+03 EE= 3.585431809032D+03 Leave Link 502 at Thu Aug 7 10:44:06 2008, MaxMem= 1009254400 cpu: 451.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54205331D-01 Leave Link 801 at Thu Aug 7 10:44:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.98D+00 Max=1.00D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.81D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.34D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.25D+04 LinEq1: Iter= 4 NonCon= 21 RMS=1.25D+02 Max=1.32D+04 LinEq1: Iter= 5 NonCon= 21 RMS=5.49D+02 Max=6.96D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.45D+03 Max=1.18D+05 LinEq1: Iter= 7 NonCon= 21 RMS=1.87D+03 Max=2.16D+05 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D+03 Max=1.53D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.60D+03 Max=7.33D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D+03 Max=3.78D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.05D+04 Max=9.03D+05 LinEq1: Iter= 12 NonCon= 21 RMS=4.15D+04 Max=3.66D+06 LinEq1: Iter= 13 NonCon= 21 RMS=1.07D+05 Max=8.25D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.85D+05 Max=1.50D+07 LinEq1: Iter= 15 NonCon= 21 RMS=4.64D+05 Max=3.02D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.16D+06 Max=1.09D+08 LinEq1: Iter= 17 NonCon= 21 RMS=3.62D+06 Max=3.19D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.46D+06 Max=9.48D+07 LinEq1: Iter= 19 NonCon= 21 RMS=2.39D+06 Max=2.53D+08 LinEq1: Iter= 20 NonCon= 21 RMS=3.86D+06 Max=3.43D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.70D+06 Max=1.20D+08 LinEq1: Iter= 22 NonCon= 20 RMS=2.46D+06 Max=2.59D+08 LinEq1: Iter= 23 NonCon= 20 RMS=5.16D+06 Max=5.35D+08 LinEq1: Iter= 24 NonCon= 18 RMS=5.19D+06 Max=3.77D+08 LinEq1: Iter= 25 NonCon= 18 RMS=2.14D+06 Max=9.08D+07 LinEq1: Iter= 26 NonCon= 18 RMS=2.54D+06 Max=2.08D+08 LinEq1: Iter= 27 NonCon= 18 RMS=8.94D+05 Max=6.90D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.23D+06 Max=1.41D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.70D+06 Max=1.28D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.66D+06 Max=8.87D+07 LinEq1: Iter= 31 NonCon= 18 RMS=1.88D+06 Max=1.10D+08 LinEq1: Iter= 32 NonCon= 18 RMS=9.00D+05 Max=5.22D+07 LinEq1: Iter= 33 NonCon= 18 RMS=7.46D+05 Max=6.02D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.62D+05 Max=2.09D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.42D+05 Max=1.36D+07 LinEq1: Iter= 36 NonCon= 17 RMS=2.73D+05 Max=1.50D+07 LinEq1: Iter= 37 NonCon= 17 RMS=2.14D+05 Max=9.76D+06 LinEq1: Iter= 38 NonCon= 16 RMS=2.10D+05 Max=1.35D+07 LinEq1: Iter= 39 NonCon= 15 RMS=1.55D+05 Max=8.43D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.23D+05 Max=6.86D+06 LinEq1: Iter= 41 NonCon= 12 RMS=9.23D+04 Max=4.72D+06 LinEq1: Iter= 42 NonCon= 12 RMS=6.82D+04 Max=3.94D+06 LinEq1: Iter= 43 NonCon= 12 RMS=4.12D+04 Max=1.57D+06 LinEq1: Iter= 44 NonCon= 11 RMS=2.43D+04 Max=9.58D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.05D+04 Max=1.19D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.78D+04 Max=8.37D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.02D+04 Max=4.25D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.57D+03 Max=1.41D+05 LinEq1: Iter= 49 NonCon= 9 RMS=2.38D+03 Max=1.43D+05 LinEq1: Iter= 50 NonCon= 9 RMS=1.34D+03 Max=4.36D+04 LinEq1: Iter= 51 NonCon= 9 RMS=5.64D+02 Max=2.21D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.09D+02 Max=1.68D+04 LinEq1: Iter= 53 NonCon= 9 RMS=3.37D+02 Max=1.06D+04 LinEq1: Iter= 54 NonCon= 9 RMS=1.59D+02 Max=1.01D+04 LinEq1: Iter= 55 NonCon= 9 RMS=7.50D+01 Max=4.33D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.54D+01 Max=1.11D+03 LinEq1: Iter= 57 NonCon= 9 RMS=7.99D+00 Max=3.69D+02 LinEq1: Iter= 58 NonCon= 9 RMS=3.71D+00 Max=2.20D+02 LinEq1: Iter= 59 NonCon= 9 RMS=1.46D+00 Max=9.86D+01 LinEq1: Iter= 60 NonCon= 9 RMS=8.89D-01 Max=2.62D+01 LinEq1: Iter= 61 NonCon= 7 RMS=5.55D-01 Max=1.70D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.63D-01 Max=1.29D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.79D-01 Max=6.28D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.78D-02 Max=1.98D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.98D-02 Max=8.92D-01 LinEq1: Iter= 66 NonCon= 6 RMS=7.00D-03 Max=4.25D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.31D-03 Max=1.49D-01 LinEq1: Iter= 68 NonCon= 6 RMS=9.76D-04 Max=3.82D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.47D-04 Max=1.21D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.53D-04 Max=8.17D-03 LinEq1: Iter= 71 NonCon= 5 RMS=5.47D-05 Max=3.44D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.70D-05 Max=9.56D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.23D-06 Max=3.36D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.15D-06 Max=7.15D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.38D-07 Max=3.73D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.64D-07 Max=1.32D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.28D-07 Max=5.82D-06 LinEq1: Iter= 78 NonCon= 3 RMS=4.87D-08 Max=2.19D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.93D-08 Max=7.07D-07 LinEq1: Iter= 80 NonCon= 3 RMS=8.60D-09 Max=3.33D-07 LinEq1: Iter= 81 NonCon= 1 RMS=3.24D-09 Max=1.60D-07 LinEq1: Iter= 82 NonCon= 0 RMS=7.66D-10 Max=2.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 82 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348583D+03 2 0.273693D-02 0.348729D+03 3 -0.141691D-02 -0.438939D-02 0.563940D+03 Isotropic polarizability for W= 0.000000 420.42 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387264D+03 2 0.451963D-02 0.387450D+03 3 -0.272635D-02 -0.660333D-02 0.692929D+03 Isotropic polarizability for W= 0.058042 489.21 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414678D+03 2 0.607755D-02 0.414898D+03 3 -0.427546D-02 -0.920953D-02 0.815080D+03 Isotropic polarizability for W= 0.072323 548.22 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466983D+03 2 0.930993D-02 0.467292D+03 3 0.843904D-02 -0.696103D-01 0.229694D+04 Isotropic polarizability for W= 0.088645 1077.07 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738564D+03 2 0.103881D+01 0.730950D+03 3 0.103355D+02 -0.517484D+00 -0.191028D+06 Isotropic polarizability for W= 0.123144 -63186.19 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.305071D+03 2 0.486227D+00 0.411120D+03 3 -0.188896D+00 0.107386D+00 -0.680198D+03 Isotropic polarizability for W= 0.140195 12.00 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152695D+05 2 0.212841D+02 0.156266D+05 3 0.247367D+02 -0.103384D+01 0.416020D+04 Isotropic polarizability for W= 0.154452 11685.46 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.273693D-02-0.141691D-02 2 0.273693D-02 0.348729D+03-0.438939D-02 3-0.141691D-02-0.438939D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.451963D-02-0.272635D-02 2 0.451963D-02 0.387450D+03-0.660333D-02 3-0.272635D-02-0.660333D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.607755D-02-0.427546D-02 2 0.607755D-02 0.414898D+03-0.920953D-02 3-0.427546D-02-0.920953D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.930993D-02 0.843904D-02 2 0.930993D-02 0.467292D+03-0.696103D-01 3 0.843904D-02-0.696103D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738564D+03 0.103881D+01 0.103355D+02 2 0.103881D+01 0.730950D+03-0.517484D+00 3 0.103355D+02-0.517484D+00-0.191028D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305071D+03 0.486227D+00-0.188896D+00 2 0.486227D+00 0.411120D+03 0.107386D+00 3-0.188896D+00 0.107386D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152695D+05 0.212841D+02 0.247367D+02 2 0.212841D+02 0.156266D+05-0.103384D+01 3 0.247367D+02-0.103384D+01 0.416020D+04 Leave Link 1002 at Thu Aug 7 13:19:52 2008, MaxMem= 1009254400 cpu: 36480.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61924 -3.61924 -3.61919 -3.61910 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61904 -3.59830 -3.59824 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25942 -2.25940 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23692 -2.23572 -2.23571 -2.23566 -2.23565 Alpha occ. eigenvalues -- -0.38412 -0.38247 -0.38205 -0.38203 -0.37905 Alpha occ. eigenvalues -- -0.37756 -0.37753 -0.37260 -0.37257 -0.37251 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35651 -0.35205 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35082 -0.34781 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33609 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30859 -0.23869 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10360 -0.09104 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00573 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19890 Alpha virt. eigenvalues -- 0.19893 0.20751 0.20836 0.20838 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25176 0.26072 0.26077 0.27238 Alpha virt. eigenvalues -- 0.29011 0.29260 0.29275 0.33298 0.33301 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52322 0.55373 0.55375 Alpha virt. eigenvalues -- 0.56137 0.56146 0.57385 0.57409 0.59445 Alpha virt. eigenvalues -- 0.59467 0.65535 0.65558 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65909 0.69430 0.70574 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71191 0.73424 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73997 0.78380 0.84197 0.84216 0.87837 Alpha virt. eigenvalues -- 0.87845 0.88939 0.90136 0.90154 0.93188 Alpha virt. eigenvalues -- 0.93194 0.93206 0.98948 0.98957 1.02393 Alpha virt. eigenvalues -- 1.02421 1.04489 1.04501 1.08240 1.08566 Alpha virt. eigenvalues -- 1.08594 1.10365 1.10412 1.11722 1.19877 Alpha virt. eigenvalues -- 1.38642 1.56049 1.56136 1.67330 1.80929 Alpha virt. eigenvalues -- 1.81012 2.80496 2.80629 3.12515 3.73751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913212 -0.005373 -0.003145 -0.003153 -0.003245 0.080640 2 Ag -0.005373 18.912649 0.080630 0.080606 0.080736 -0.003231 3 Ag -0.003145 0.080630 18.607682 0.011271 0.048146 0.011454 4 Ag -0.003153 0.080606 0.011271 18.607782 0.048153 0.064527 5 Ag -0.003245 0.080736 0.048146 0.048153 18.608570 0.064921 6 Ag 0.080640 -0.003231 0.011454 0.064527 0.064921 18.608270 7 Ag 0.080601 -0.003206 0.064469 0.011461 0.064867 0.047955 8 Ag 0.080596 -0.003256 0.064558 0.011479 0.011514 0.011512 9 Ag 0.080631 -0.003185 0.011435 0.064438 0.011507 0.048188 10 Ag -0.003242 0.080747 0.048232 0.048059 0.011630 0.011522 7 8 9 10 1 Ag 0.080601 0.080596 0.080631 -0.003242 2 Ag -0.003206 -0.003256 -0.003185 0.080747 3 Ag 0.064469 0.064558 0.011435 0.048232 4 Ag 0.011461 0.011479 0.064438 0.048059 5 Ag 0.064867 0.011514 0.011507 0.011630 6 Ag 0.047955 0.011512 0.048188 0.011522 7 Ag 18.608135 0.048165 0.011495 0.011501 8 Ag 0.048165 18.608237 0.047960 0.064966 9 Ag 0.011495 0.047960 18.608189 0.064823 10 Ag 0.011501 0.064966 0.064823 18.608555 Mulliken atomic charges: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055267 4 Ag 0.055376 5 Ag 0.053202 6 Ag 0.054242 7 Ag 0.054556 8 Ag 0.054269 9 Ag 0.054519 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217522 2 Ag -0.217117 3 Ag 0.055267 4 Ag 0.055376 5 Ag 0.053202 6 Ag 0.054242 7 Ag 0.054556 8 Ag 0.054269 9 Ag 0.054519 10 Ag 0.053208 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6567 YY= -194.6256 ZZ= -206.1150 XY= 0.0012 XZ= 0.0012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8090 YY= 3.8401 ZZ= -7.6492 XY= 0.0012 XZ= 0.0012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0979 YYY= -0.0152 ZZZ= -1991.3288 XYY= 0.0366 XXY= -0.0055 XXZ= -626.9003 XZZ= 0.0430 YZZ= -0.0052 YYZ= -626.7600 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5346 YYYY= -2146.3423 ZZZZ=-17541.8587 XXXY= 0.0735 XXXZ= 0.3829 YYYX= 0.0620 YYYZ= -0.0339 ZZZX= 0.4508 ZZZY= -0.0392 XXYY= -715.1591 XXZZ= -3117.8192 YYZZ= -3117.4760 XXYZ= -0.0126 YYXZ= 0.1316 ZZXY= 0.0287 N-N= 2.451833798505D+03 E-N=-8.035206032726D+03 KE= 5.398935070970D+02 Exact polarizability: 348.583 0.003 348.729 -0.001 -0.004 563.940 Approx polarizability: 935.699 -0.005 936.150 -0.003 -0.0131491.834 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 13:20:04 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 2. Leave Link 106 at Thu Aug 7 13:20:17 2008, MaxMem= 1009254400 cpu: 6.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7462290397 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 13:20:28 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 13:20:51 2008, MaxMem= 1009254400 cpu: 46.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 13:21:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 13:21:14 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691806599 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691806599 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.05D-04 OVMax= 9.41D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691810215 Delta-E= -0.000000036152 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691810215 IErMin= 2 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.32D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.62D-08 OVMax= 2.98D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691810374 Delta-E= -0.000000001589 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691810374 IErMin= 3 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.443D+00 0.568D+00 Coeff: -0.106D-01 0.443D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=1.29D-05 DE=-1.59D-09 OVMax= 2.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691810615 Delta-E= -0.000000002409 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691810615 IErMin= 4 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.254D+00 0.354D+00 0.402D+00 Coeff: -0.928D-02 0.254D+00 0.354D+00 0.402D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.20D-06 DE=-2.41D-09 OVMax= 1.11D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691810644 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691810644 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.932D-01 0.149D+00 0.248D+00 0.515D+00 Coeff: -0.475D-02 0.932D-01 0.149D+00 0.248D+00 0.515D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=2.65D-06 DE=-2.93D-10 OVMax= 5.18D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691810641 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1458.04691810644 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03-0.100D-01 0.285D-03 0.591D-01 0.385D+00 0.566D+00 Coeff: -0.360D-03-0.100D-01 0.285D-03 0.591D-01 0.385D+00 0.566D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.18D-06 DE= 2.73D-11 OVMax= 3.08D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691810644 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1458.04691810644 IErMin= 7 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.175D-01-0.190D-01 0.255D-02 0.118D+00 0.280D+00 Coeff-Com: 0.636D+00 Coeff: 0.423D-03-0.175D-01-0.190D-01 0.255D-02 0.118D+00 0.280D+00 Coeff: 0.636D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.36D-07 DE=-2.50D-11 OVMax= 1.27D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691810643 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1458.04691810644 IErMin= 8 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.797D-02-0.964D-02-0.536D-02 0.134D-01 0.704D-01 Coeff-Com: 0.331D+00 0.608D+00 Coeff: 0.253D-03-0.797D-02-0.964D-02-0.536D-02 0.134D-01 0.704D-01 Coeff: 0.331D+00 0.608D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=1.43D-07 DE= 5.46D-12 OVMax= 6.02D-07 SCF Done: E(RB+HF-LYP) = -1458.04691811 A.U. after 8 cycles Convg = 0.4398D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934561379D+02 PE=-8.035031824855D+03 EE= 3.585345221571D+03 Leave Link 502 at Thu Aug 7 13:23:26 2008, MaxMem= 1009254400 cpu: 477.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54196847D-01 Leave Link 801 at Thu Aug 7 13:23:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.96D+00 Max=1.27D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.22D+01 Max=3.84D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.24D+01 Max=4.65D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.22D+02 Max=1.35D+04 LinEq1: Iter= 6 NonCon= 21 RMS=3.08D+02 Max=2.47D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.46D+02 Max=5.57D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.39D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.17D+03 Max=6.76D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.58D+03 Max=4.26D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.21D+04 Max=9.73D+05 LinEq1: Iter= 12 NonCon= 21 RMS=3.88D+04 Max=4.04D+06 LinEq1: Iter= 13 NonCon= 21 RMS=9.99D+04 Max=9.68D+06 LinEq1: Iter= 14 NonCon= 21 RMS=2.02D+05 Max=1.57D+07 LinEq1: Iter= 15 NonCon= 21 RMS=6.04D+05 Max=5.14D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.28D+06 Max=1.01D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.02D+06 Max=2.24D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.90D+06 Max=2.28D+08 LinEq1: Iter= 19 NonCon= 21 RMS=4.07D+06 Max=4.44D+08 LinEq1: Iter= 20 NonCon= 20 RMS=4.66D+06 Max=2.35D+08 LinEq1: Iter= 21 NonCon= 20 RMS=3.16D+06 Max=1.93D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.63D+06 Max=3.79D+08 LinEq1: Iter= 23 NonCon= 20 RMS=4.77D+06 Max=4.84D+08 LinEq1: Iter= 24 NonCon= 18 RMS=6.94D+06 Max=6.22D+08 LinEq1: Iter= 25 NonCon= 18 RMS=1.04D+07 Max=5.86D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.21D+06 Max=1.01D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.35D+06 Max=1.07D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.24D+06 Max=1.31D+08 LinEq1: Iter= 29 NonCon= 18 RMS=2.05D+06 Max=1.93D+08 LinEq1: Iter= 30 NonCon= 18 RMS=2.39D+06 Max=1.29D+08 LinEq1: Iter= 31 NonCon= 18 RMS=3.37D+06 Max=1.93D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.30D+06 Max=5.78D+07 LinEq1: Iter= 33 NonCon= 18 RMS=9.12D+05 Max=4.81D+07 LinEq1: Iter= 34 NonCon= 18 RMS=5.39D+05 Max=2.58D+07 LinEq1: Iter= 35 NonCon= 18 RMS=4.52D+05 Max=2.17D+07 LinEq1: Iter= 36 NonCon= 18 RMS=3.29D+05 Max=2.23D+07 LinEq1: Iter= 37 NonCon= 16 RMS=3.46D+05 Max=1.93D+07 LinEq1: Iter= 38 NonCon= 15 RMS=2.77D+05 Max=1.67D+07 LinEq1: Iter= 39 NonCon= 15 RMS=2.45D+05 Max=1.20D+07 LinEq1: Iter= 40 NonCon= 13 RMS=1.31D+05 Max=5.35D+06 LinEq1: Iter= 41 NonCon= 13 RMS=8.24D+04 Max=5.29D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.94D+04 Max=2.47D+06 LinEq1: Iter= 43 NonCon= 10 RMS=2.99D+04 Max=1.74D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.81D+04 Max=9.27D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.94D+04 Max=9.26D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.34D+04 Max=6.40D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.15D+04 Max=7.76D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.87D+03 Max=1.19D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.35D+03 Max=5.82D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.27D+02 Max=3.52D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.75D+02 Max=1.78D+04 LinEq1: Iter= 52 NonCon= 9 RMS=4.53D+02 Max=1.53D+04 LinEq1: Iter= 53 NonCon= 9 RMS=2.35D+02 Max=7.50D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.47D+02 Max=5.85D+03 LinEq1: Iter= 55 NonCon= 9 RMS=8.03D+01 Max=3.57D+03 LinEq1: Iter= 56 NonCon= 9 RMS=5.06D+01 Max=2.77D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.81D+01 Max=8.39D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.06D+01 Max=4.31D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.82D+00 Max=2.29D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.11D+00 Max=7.90D+01 LinEq1: Iter= 61 NonCon= 7 RMS=1.14D+00 Max=6.00D+01 LinEq1: Iter= 62 NonCon= 7 RMS=4.63D-01 Max=1.91D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.76D-01 Max=7.67D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.62D-02 Max=2.01D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.42D-02 Max=9.37D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.48D-03 Max=3.90D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.55D-03 Max=1.29D-01 LinEq1: Iter= 68 NonCon= 6 RMS=1.08D-03 Max=4.65D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.94D-04 Max=2.94D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.46D-04 Max=6.36D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.58D-05 Max=2.47D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.40D-05 Max=1.18D-03 LinEq1: Iter= 73 NonCon= 3 RMS=7.44D-06 Max=2.88D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.41D-06 Max=9.26D-05 LinEq1: Iter= 75 NonCon= 3 RMS=8.15D-07 Max=4.80D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.65D-07 Max=1.37D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.14D-07 Max=5.81D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.23D-08 Max=1.21D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.34D-08 Max=6.48D-07 LinEq1: Iter= 80 NonCon= 3 RMS=6.86D-09 Max=3.16D-07 LinEq1: Iter= 81 NonCon= 0 RMS=2.21D-09 Max=7.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348589D+03 2 0.758010D-02 0.348767D+03 3 0.384596D-04 0.105691D-01 0.563953D+03 Isotropic polarizability for W= 0.000000 420.44 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387270D+03 2 0.967160D-02 0.387497D+03 3 -0.642037D-03 0.122808D-01 0.692951D+03 Isotropic polarizability for W= 0.058042 489.24 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414684D+03 2 0.114942D-01 0.414954D+03 3 -0.220409D-02 0.106760D-01 0.815118D+03 Isotropic polarizability for W= 0.072323 548.25 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466991D+03 2 0.163354D-01 0.467367D+03 3 -0.953680D-01 -0.272519D+00 0.229938D+04 Isotropic polarizability for W= 0.088645 1077.91 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.739179D+03 2 -0.441980D+00 0.730055D+03 3 -0.145883D+02 -0.515136D+02 -0.189477D+06 Isotropic polarizability for W= 0.123144 -62669.29 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.309023D+03 2 0.557179D+01 0.433730D+03 3 0.207512D-01 -0.300883D+00 -0.679988D+03 Isotropic polarizability for W= 0.140195 20.92 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152907D+05 2 0.166967D+02 0.157380D+05 3 0.357947D+01 0.356694D+02 0.421415D+04 Isotropic polarizability for W= 0.154452 11747.61 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348589D+03 0.758010D-02 0.384596D-04 2 0.758010D-02 0.348767D+03 0.105691D-01 3 0.384596D-04 0.105691D-01 0.563953D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387270D+03 0.967160D-02-0.642037D-03 2 0.967160D-02 0.387497D+03 0.122808D-01 3-0.642037D-03 0.122808D-01 0.692951D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414684D+03 0.114942D-01-0.220409D-02 2 0.114942D-01 0.414954D+03 0.106760D-01 3-0.220409D-02 0.106760D-01 0.815118D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466991D+03 0.163354D-01-0.953680D-01 2 0.163354D-01 0.467367D+03-0.272519D+00 3-0.953680D-01-0.272519D+00 0.229938D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.739179D+03-0.441980D+00-0.145883D+02 2-0.441980D+00 0.730055D+03-0.515136D+02 3-0.145883D+02-0.515136D+02-0.189477D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.309023D+03 0.557179D+01 0.207512D-01 2 0.557179D+01 0.433730D+03-0.300883D+00 3 0.207512D-01-0.300883D+00-0.679988D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152907D+05 0.166967D+02 0.357947D+01 2 0.166967D+02 0.157380D+05 0.356694D+02 3 0.357947D+01 0.356694D+02 0.421415D+04 Leave Link 1002 at Thu Aug 7 15:59:33 2008, MaxMem= 1009254400 cpu: 36334.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61906 -3.61903 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25977 -2.25975 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25833 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25782 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25591 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38410 -0.38246 -0.38205 -0.38201 -0.37904 Alpha occ. eigenvalues -- -0.37755 -0.37752 -0.37260 -0.37256 -0.37251 Alpha occ. eigenvalues -- -0.37245 -0.37081 -0.36907 -0.36906 -0.36079 Alpha occ. eigenvalues -- -0.36076 -0.35653 -0.35651 -0.35204 -0.35153 Alpha occ. eigenvalues -- -0.35083 -0.35083 -0.34780 -0.34505 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33607 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32626 -0.32583 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31652 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31185 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21084 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10363 -0.10359 -0.09105 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00106 0.00379 0.00387 0.00670 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04274 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07755 0.09034 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09545 0.09603 0.09604 0.09887 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11608 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19683 0.19889 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20835 0.20837 0.24053 Alpha virt. eigenvalues -- 0.24061 0.25174 0.26070 0.26074 0.27236 Alpha virt. eigenvalues -- 0.29009 0.29257 0.29275 0.33294 0.33301 Alpha virt. eigenvalues -- 0.43679 0.51030 0.52322 0.55371 0.55375 Alpha virt. eigenvalues -- 0.56135 0.56145 0.57380 0.57410 0.59444 Alpha virt. eigenvalues -- 0.59480 0.65528 0.65557 0.65634 0.65679 Alpha virt. eigenvalues -- 0.65908 0.65911 0.69431 0.70572 0.70805 Alpha virt. eigenvalues -- 0.71188 0.71188 0.73423 0.73431 0.73990 Alpha virt. eigenvalues -- 0.73994 0.78379 0.84193 0.84216 0.87839 Alpha virt. eigenvalues -- 0.87841 0.88936 0.90132 0.90154 0.93186 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98945 0.98956 1.02388 Alpha virt. eigenvalues -- 1.02421 1.04486 1.04500 1.08240 1.08565 Alpha virt. eigenvalues -- 1.08603 1.10362 1.10412 1.11721 1.19882 Alpha virt. eigenvalues -- 1.38643 1.55978 1.56139 1.67338 1.80949 Alpha virt. eigenvalues -- 1.81006 2.80525 2.80625 3.12492 3.73702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913238 -0.005370 -0.003142 -0.003136 -0.003232 0.080631 2 Ag -0.005370 18.912672 0.080617 0.080604 0.080731 -0.003236 3 Ag -0.003142 0.080617 18.607589 0.011236 0.048125 0.011452 4 Ag -0.003136 0.080604 0.011236 18.607591 0.048091 0.064492 5 Ag -0.003232 0.080731 0.048125 0.048091 18.608633 0.064951 6 Ag 0.080631 -0.003236 0.011452 0.064492 0.064951 18.608302 7 Ag 0.080612 -0.003222 0.064455 0.011443 0.064902 0.047956 8 Ag 0.080598 -0.003231 0.064489 0.011440 0.011513 0.011526 9 Ag 0.080597 -0.003225 0.011437 0.064445 0.011508 0.048198 10 Ag -0.003276 0.080805 0.048220 0.048236 0.011671 0.011507 7 8 9 10 1 Ag 0.080612 0.080598 0.080597 -0.003276 2 Ag -0.003222 -0.003231 -0.003225 0.080805 3 Ag 0.064455 0.064489 0.011437 0.048220 4 Ag 0.011443 0.011440 0.064445 0.048236 5 Ag 0.064902 0.011513 0.011508 0.011671 6 Ag 0.047956 0.011526 0.048198 0.011507 7 Ag 18.608209 0.048186 0.011488 0.011501 8 Ag 0.048186 18.608205 0.047900 0.064996 9 Ag 0.011488 0.047900 18.608111 0.064963 10 Ag 0.011501 0.064996 0.064963 18.608546 Mulliken atomic charges: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055522 4 Ag 0.055557 5 Ag 0.053107 6 Ag 0.054220 7 Ag 0.054471 8 Ag 0.054378 9 Ag 0.054578 10 Ag 0.052831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217520 2 Ag -0.217143 3 Ag 0.055522 4 Ag 0.055557 5 Ag 0.053107 6 Ag 0.054220 7 Ag 0.054471 8 Ag 0.054378 9 Ag 0.054578 10 Ag 0.052831 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= -0.0027 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6585 YY= -194.6204 ZZ= -206.1195 XY= 0.0016 XZ= 0.0011 YZ= 0.0080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8076 YY= 3.8458 ZZ= -7.6534 XY= 0.0016 XZ= 0.0011 YZ= 0.0080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0653 ZZZ= -1991.3790 XYY= 0.0123 XXY= -0.0238 XXZ= -626.9057 XZZ= 0.0209 YZZ= 0.0242 YYZ= -626.7341 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5562 YYYY= -2146.7451 ZZZZ=-17542.3417 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.2175 ZZZX= 0.1631 ZZZY= -0.0048 XXYY= -715.2399 XXZZ= -3117.8451 YYZZ= -3117.4237 XXYZ= -0.0890 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451746229040D+03 E-N=-8.035031820151D+03 KE= 5.398934561379D+02 Exact polarizability: 348.589 0.008 348.767 0.000 0.011 563.953 Approx polarizability: 935.713 0.022 936.270 0.008 0.0691491.867 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 15:59:46 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 1. Leave Link 106 at Thu Aug 7 15:59:58 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.9213887423 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 16:00:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 16:00:32 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 16:00:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 16:00:55 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691821023 DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691821023 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.05D-04 OVMax= 9.41D-05 Cycle 2 Pass 1 IDiag 1: E= -1458.04691824643 Delta-E= -0.000000036198 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691824643 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.33D-08 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= 0.054 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-3.62D-08 OVMax= 2.98D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691824801 Delta-E= -0.000000001583 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691824801 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.442D+00 0.568D+00 Coeff: -0.105D-01 0.442D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.29D-05 DE=-1.58D-09 OVMax= 2.43D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691825045 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691825045 IErMin= 4 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-02 0.253D+00 0.353D+00 0.403D+00 Coeff: -0.926D-02 0.253D+00 0.353D+00 0.403D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=6.12D-06 DE=-2.44D-09 OVMax= 1.10D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691825066 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691825066 IErMin= 5 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.928D-01 0.148D+00 0.248D+00 0.516D+00 Coeff: -0.473D-02 0.928D-01 0.148D+00 0.248D+00 0.516D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=2.62D-06 DE=-2.07D-10 OVMax= 5.15D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691825068 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691825068 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03-0.995D-02 0.359D-03 0.592D-01 0.387D+00 0.564D+00 Coeff: -0.362D-03-0.995D-02 0.359D-03 0.592D-01 0.387D+00 0.564D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.19D-06 DE=-2.36D-11 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691825073 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691825073 IErMin= 7 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-03-0.174D-01-0.189D-01 0.271D-02 0.119D+00 0.282D+00 Coeff-Com: 0.633D+00 Coeff: 0.420D-03-0.174D-01-0.189D-01 0.271D-02 0.119D+00 0.282D+00 Coeff: 0.633D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.41D-07 DE=-4.32D-11 OVMax= 1.27D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691825074 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1458.04691825074 IErMin= 8 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.813D-02-0.981D-02-0.533D-02 0.147D-01 0.735D-01 Coeff-Com: 0.336D+00 0.599D+00 Coeff: 0.256D-03-0.813D-02-0.981D-02-0.533D-02 0.147D-01 0.735D-01 Coeff: 0.336D+00 0.599D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=1.43D-07 DE=-1.00D-11 OVMax= 5.97D-07 SCF Done: E(RB+HF-LYP) = -1458.04691825 A.U. after 8 cycles Convg = 0.4422D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935580814D+02 PE=-8.035380282459D+03 EE= 3.585518417384D+03 Leave Link 502 at Thu Aug 7 16:03:08 2008, MaxMem= 1009254400 cpu: 479.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54215776D-01 Leave Link 801 at Thu Aug 7 16:03:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=9.00D+00 Max=1.25D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.39D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.28D+01 Max=4.56D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.35D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.57D+02 Max=2.50D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.28D+02 Max=5.75D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.44D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.21D+03 Max=6.85D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.38D+03 Max=3.10D+05 LinEq1: Iter= 11 NonCon= 21 RMS=8.28D+03 Max=6.01D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.32D+04 Max=2.05D+06 LinEq1: Iter= 13 NonCon= 21 RMS=4.77D+04 Max=3.22D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.42D+05 Max=1.01D+07 LinEq1: Iter= 15 NonCon= 21 RMS=4.43D+05 Max=2.87D+07 LinEq1: Iter= 16 NonCon= 21 RMS=8.20D+05 Max=7.10D+07 LinEq1: Iter= 17 NonCon= 21 RMS=2.96D+06 Max=2.49D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.80D+06 Max=2.02D+08 LinEq1: Iter= 19 NonCon= 21 RMS=3.90D+06 Max=4.26D+08 LinEq1: Iter= 20 NonCon= 21 RMS=4.63D+06 Max=2.39D+08 LinEq1: Iter= 21 NonCon= 20 RMS=3.03D+06 Max=2.14D+08 LinEq1: Iter= 22 NonCon= 20 RMS=3.71D+06 Max=4.26D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.92D+06 Max=3.16D+08 LinEq1: Iter= 24 NonCon= 18 RMS=3.50D+06 Max=4.13D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.30D+06 Max=4.28D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.57D+06 Max=1.77D+08 LinEq1: Iter= 27 NonCon= 18 RMS=1.47D+06 Max=1.12D+08 LinEq1: Iter= 28 NonCon= 18 RMS=1.40D+06 Max=1.14D+08 LinEq1: Iter= 29 NonCon= 18 RMS=1.52D+06 Max=1.09D+08 LinEq1: Iter= 30 NonCon= 18 RMS=1.78D+06 Max=1.59D+08 LinEq1: Iter= 31 NonCon= 18 RMS=1.69D+06 Max=2.29D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.36D+06 Max=6.89D+07 LinEq1: Iter= 33 NonCon= 18 RMS=8.14D+05 Max=4.75D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.88D+05 Max=2.43D+07 LinEq1: Iter= 35 NonCon= 17 RMS=3.14D+05 Max=1.44D+07 LinEq1: Iter= 36 NonCon= 17 RMS=2.66D+05 Max=2.01D+07 LinEq1: Iter= 37 NonCon= 15 RMS=2.02D+05 Max=9.90D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.43D+05 Max=9.24D+06 LinEq1: Iter= 39 NonCon= 14 RMS=1.20D+05 Max=6.28D+06 LinEq1: Iter= 40 NonCon= 13 RMS=1.05D+05 Max=5.56D+06 LinEq1: Iter= 41 NonCon= 13 RMS=6.59D+04 Max=4.28D+06 LinEq1: Iter= 42 NonCon= 11 RMS=4.59D+04 Max=2.48D+06 LinEq1: Iter= 43 NonCon= 10 RMS=2.83D+04 Max=1.35D+06 LinEq1: Iter= 44 NonCon= 9 RMS=1.88D+04 Max=9.71D+05 LinEq1: Iter= 45 NonCon= 9 RMS=1.86D+04 Max=9.03D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.35D+04 Max=6.50D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.92D+03 Max=5.10D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.36D+03 Max=1.31D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.23D+03 Max=3.65D+04 LinEq1: Iter= 50 NonCon= 9 RMS=6.56D+02 Max=2.33D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.36D+02 Max=1.92D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.06D+02 Max=7.28D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.63D+02 Max=5.56D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.11D+02 Max=3.27D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.76D+01 Max=2.54D+03 LinEq1: Iter= 56 NonCon= 9 RMS=4.05D+01 Max=1.94D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.63D+01 Max=7.78D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.03D+01 Max=4.39D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.64D+00 Max=2.08D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.08D+00 Max=7.45D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.09D+00 Max=4.26D+01 LinEq1: Iter= 62 NonCon= 6 RMS=3.21D-01 Max=1.71D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.48D-01 Max=6.31D+00 LinEq1: Iter= 64 NonCon= 6 RMS=5.12D-02 Max=2.25D+00 LinEq1: Iter= 65 NonCon= 6 RMS=2.22D-02 Max=9.59D-01 LinEq1: Iter= 66 NonCon= 6 RMS=6.11D-03 Max=3.86D-01 LinEq1: Iter= 67 NonCon= 6 RMS=2.28D-03 Max=1.40D-01 LinEq1: Iter= 68 NonCon= 6 RMS=8.61D-04 Max=3.80D-02 LinEq1: Iter= 69 NonCon= 6 RMS=4.33D-04 Max=2.30D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.24D-04 Max=4.13D-03 LinEq1: Iter= 71 NonCon= 6 RMS=4.67D-05 Max=1.47D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.83D-05 Max=7.45D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.00D-06 Max=2.71D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.09D-06 Max=7.88D-05 LinEq1: Iter= 75 NonCon= 3 RMS=6.33D-07 Max=2.51D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.07D-07 Max=1.03D-05 LinEq1: Iter= 77 NonCon= 3 RMS=8.85D-08 Max=4.59D-06 LinEq1: Iter= 78 NonCon= 3 RMS=2.60D-08 Max=1.02D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.10D-08 Max=5.26D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.61D-09 Max=2.39D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.66D-09 Max=4.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348577D+03 2 0.758017D-02 0.348691D+03 3 0.388327D-04 -0.193357D-01 0.563927D+03 Isotropic polarizability for W= 0.000000 420.40 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387257D+03 2 0.967157D-02 0.387402D+03 3 -0.641087D-03 -0.254765D-01 0.692907D+03 Isotropic polarizability for W= 0.058042 489.19 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414671D+03 2 0.114933D-01 0.414843D+03 3 -0.220281D-02 -0.290642D-01 0.815043D+03 Isotropic polarizability for W= 0.072323 548.19 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466976D+03 2 0.162798D-01 0.467218D+03 3 -0.950930D-01 0.131827D+00 0.229451D+04 Isotropic polarizability for W= 0.088645 1076.23 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.737948D+03 2 -0.438562D+00 0.731829D+03 3 -0.150963D+02 0.526851D+02 -0.192543D+06 Isotropic polarizability for W= 0.123144 -63690.93 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.300972D+03 2 0.597464D+01 0.387270D+03 3 0.149945D-01 0.535327D+00 -0.680408D+03 Isotropic polarizability for W= 0.140195 2.61 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152482D+05 2 0.163737D+02 0.155175D+05 3 0.341167D+01 -0.363783D+02 0.410758D+04 Isotropic polarizability for W= 0.154452 11624.41 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348577D+03 0.758017D-02 0.388327D-04 2 0.758017D-02 0.348691D+03-0.193357D-01 3 0.388327D-04-0.193357D-01 0.563927D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387257D+03 0.967157D-02-0.641087D-03 2 0.967157D-02 0.387402D+03-0.254765D-01 3-0.641087D-03-0.254765D-01 0.692907D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414671D+03 0.114933D-01-0.220281D-02 2 0.114933D-01 0.414843D+03-0.290642D-01 3-0.220281D-02-0.290642D-01 0.815043D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466976D+03 0.162798D-01-0.950930D-01 2 0.162798D-01 0.467218D+03 0.131827D+00 3-0.950930D-01 0.131827D+00 0.229451D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.737948D+03-0.438562D+00-0.150963D+02 2-0.438562D+00 0.731829D+03 0.526851D+02 3-0.150963D+02 0.526851D+02-0.192543D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.300972D+03 0.597464D+01 0.149945D-01 2 0.597464D+01 0.387270D+03 0.535327D+00 3 0.149945D-01 0.535327D+00-0.680408D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152482D+05 0.163737D+02 0.341167D+01 2 0.163737D+02 0.155175D+05-0.363783D+02 3 0.341167D+01-0.363783D+02 0.410758D+04 Leave Link 1002 at Thu Aug 7 18:39:33 2008, MaxMem= 1009254400 cpu: 36647.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61905 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25942 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25697 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23567 Alpha occ. eigenvalues -- -0.38413 -0.38249 -0.38206 -0.38205 -0.37907 Alpha occ. eigenvalues -- -0.37756 -0.37754 -0.37261 -0.37259 -0.37251 Alpha occ. eigenvalues -- -0.37250 -0.37083 -0.36909 -0.36908 -0.36080 Alpha occ. eigenvalues -- -0.36078 -0.35654 -0.35653 -0.35206 -0.35153 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34781 -0.34506 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33610 -0.33467 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32628 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32582 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31651 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21079 -0.15784 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09103 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05938 -0.01927 -0.01927 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00381 0.00386 0.00672 Alpha virt. eigenvalues -- 0.00675 0.03605 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06190 0.06192 0.07179 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09889 Alpha virt. eigenvalues -- 0.09894 0.11131 0.11134 0.11157 0.11610 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19686 0.19892 Alpha virt. eigenvalues -- 0.19892 0.20751 0.20836 0.20838 0.24059 Alpha virt. eigenvalues -- 0.24064 0.25177 0.26076 0.26078 0.27239 Alpha virt. eigenvalues -- 0.29013 0.29263 0.29274 0.33301 0.33301 Alpha virt. eigenvalues -- 0.43681 0.51029 0.52322 0.55374 0.55375 Alpha virt. eigenvalues -- 0.56139 0.56147 0.57389 0.57409 0.59449 Alpha virt. eigenvalues -- 0.59454 0.65542 0.65559 0.65645 0.65677 Alpha virt. eigenvalues -- 0.65906 0.65908 0.69429 0.70577 0.70811 Alpha virt. eigenvalues -- 0.71191 0.71193 0.73425 0.73430 0.73995 Alpha virt. eigenvalues -- 0.73996 0.78381 0.84201 0.84216 0.87840 Alpha virt. eigenvalues -- 0.87843 0.88942 0.90140 0.90154 0.93190 Alpha virt. eigenvalues -- 0.93195 0.93205 0.98952 0.98958 1.02397 Alpha virt. eigenvalues -- 1.02420 1.04491 1.04501 1.08239 1.08573 Alpha virt. eigenvalues -- 1.08580 1.10376 1.10405 1.11723 1.19873 Alpha virt. eigenvalues -- 1.38642 1.56120 1.56133 1.67321 1.80947 Alpha virt. eigenvalues -- 1.80979 2.80521 2.80580 3.12538 3.73799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913186 -0.005376 -0.003162 -0.003157 -0.003257 0.080630 2 Ag -0.005376 18.912625 0.080632 0.080619 0.080742 -0.003215 3 Ag -0.003162 0.080632 18.607874 0.011306 0.048208 0.011472 4 Ag -0.003157 0.080619 0.011306 18.607875 0.048174 0.064541 5 Ag -0.003257 0.080742 0.048208 0.048174 18.608506 0.064887 6 Ag 0.080630 -0.003215 0.011472 0.064541 0.064887 18.608195 7 Ag 0.080611 -0.003201 0.064504 0.011464 0.064837 0.047954 8 Ag 0.080629 -0.003216 0.064552 0.011478 0.011512 0.011519 9 Ag 0.080629 -0.003210 0.011474 0.064507 0.011507 0.048167 10 Ag -0.003209 0.080689 0.048056 0.048072 0.011587 0.011522 7 8 9 10 1 Ag 0.080611 0.080629 0.080629 -0.003209 2 Ag -0.003201 -0.003216 -0.003210 0.080689 3 Ag 0.064504 0.064552 0.011474 0.048056 4 Ag 0.011464 0.011478 0.064507 0.048072 5 Ag 0.064837 0.011512 0.011507 0.011587 6 Ag 0.047954 0.011519 0.048167 0.011522 7 Ag 18.608102 0.048154 0.011481 0.011515 8 Ag 0.048154 18.608315 0.048020 0.064826 9 Ag 0.011481 0.048020 18.608221 0.064793 10 Ag 0.011515 0.064826 0.064793 18.608562 Mulliken atomic charges: 1 1 Ag -0.217524 2 Ag -0.217090 3 Ag 0.055085 4 Ag 0.055120 5 Ag 0.053297 6 Ag 0.054327 7 Ag 0.054578 8 Ag 0.054210 9 Ag 0.054410 10 Ag 0.053587 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217524 2 Ag -0.217090 3 Ag 0.055085 4 Ag 0.055120 5 Ag 0.053297 6 Ag 0.054327 7 Ag 0.054578 8 Ag 0.054210 9 Ag 0.054410 10 Ag 0.053587 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.9397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= -0.0021 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6549 YY= -194.6309 ZZ= -206.1104 XY= 0.0016 XZ= 0.0011 YZ= -0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8105 YY= 3.8345 ZZ= -7.6450 XY= 0.0016 XZ= 0.0011 YZ= -0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0348 ZZZ= -1991.2786 XYY= 0.0123 XXY= 0.0129 XXZ= -626.8948 XZZ= 0.0209 YZZ= -0.0345 YYZ= -626.7859 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5126 YYYY= -2145.9397 ZZZZ=-17541.3757 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= 0.1497 ZZZX= 0.1631 ZZZY= -0.0736 XXYY= -715.0784 XXZZ= -3117.7932 YYZZ= -3117.5284 XXYZ= 0.0637 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451921388742D+03 E-N=-8.035380287004D+03 KE= 5.398935580814D+02 Exact polarizability: 348.577 0.008 348.691 0.000 -0.019 563.927 Approx polarizability: 935.685 0.022 936.031 0.008 -0.0951491.801 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 18:39:45 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 2. Leave Link 106 at Thu Aug 7 18:39:57 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.7931793244 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 18:40:09 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= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 18:40:32 2008, MaxMem= 1009254400 cpu: 47.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 18:40:44 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 18:40:56 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691819793 DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691819793 IErMin= 1 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691824408 Delta-E= -0.000000046151 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691824408 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.21D-05 DE=-4.62D-08 OVMax= 4.37D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691824493 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691824493 IErMin= 2 ErrMin= 1.90D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-02 0.455D+00 0.554D+00 Coeff: -0.888D-02 0.455D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=1.11D-05 DE=-8.51D-10 OVMax= 3.62D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691824662 Delta-E= -0.000000001688 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691824662 IErMin= 4 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.266D+00 0.387D+00 0.356D+00 Coeff: -0.849D-02 0.266D+00 0.387D+00 0.356D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.83D-06 DE=-1.69D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691824733 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691824733 IErMin= 5 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.676D-01 0.145D+00 0.194D+00 0.597D+00 Coeff: -0.361D-02 0.676D-01 0.145D+00 0.194D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.82D-06 DE=-7.07D-10 OVMax= 6.27D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691824739 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691824739 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.191D-01 0.884D-02 0.455D-01 0.362D+00 0.603D+00 Coeff: -0.275D-03-0.191D-01 0.884D-02 0.455D-01 0.362D+00 0.603D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.20D-06 DE=-5.96D-11 OVMax= 4.33D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691824740 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691824740 IErMin= 7 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.254D-01-0.255D-01-0.120D-01 0.642D-01 0.279D+00 Coeff-Com: 0.719D+00 Coeff: 0.674D-03-0.254D-01-0.255D-01-0.120D-01 0.642D-01 0.279D+00 Coeff: 0.719D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.15D-07 DE=-1.68D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691824740 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691824740 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 3.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.670D-02-0.831D-02-0.737D-02-0.582D-02 0.275D-01 Coeff-Com: 0.275D+00 0.725D+00 Coeff: 0.241D-03-0.670D-02-0.831D-02-0.737D-02-0.582D-02 0.275D-01 Coeff: 0.275D+00 0.725D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=2.01D-07 DE= 3.18D-12 OVMax= 8.57D-07 SCF Done: E(RB+HF-LYP) = -1458.04691825 A.U. after 8 cycles Convg = 0.5774D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398934701977D+02 PE=-8.035125207181D+03 EE= 3.585391639411D+03 Leave Link 502 at Thu Aug 7 18:43:08 2008, MaxMem= 1009254400 cpu: 478.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54194530D-01 Leave Link 801 at Thu Aug 7 18:43:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.24D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.40D+01 Max=7.40D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.58D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.27D+01 Max=2.83D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.23D+02 Max=1.36D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.47D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.36D+02 Max=5.79D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.41D+03 Max=1.97D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.17D+03 Max=6.79D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.30D+03 Max=3.56D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.14D+04 Max=9.71D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.95D+04 Max=2.60D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.70D+04 Max=7.56D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.94D+05 Max=1.49D+07 LinEq1: Iter= 15 NonCon= 21 RMS=5.92D+05 Max=4.33D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.55D+06 Max=1.09D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.10D+06 Max=2.68D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.38D+06 Max=9.80D+07 LinEq1: Iter= 19 NonCon= 21 RMS=1.70D+06 Max=8.35D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.25D+06 Max=2.17D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.38D+06 Max=1.45D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.89D+06 Max=1.36D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.38D+06 Max=3.14D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.62D+06 Max=4.47D+08 LinEq1: Iter= 25 NonCon= 18 RMS=7.41D+06 Max=3.64D+08 LinEq1: Iter= 26 NonCon= 18 RMS=2.99D+06 Max=1.29D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.97D+05 Max=4.34D+07 LinEq1: Iter= 28 NonCon= 18 RMS=8.65D+05 Max=5.69D+07 LinEq1: Iter= 29 NonCon= 18 RMS=9.31D+05 Max=8.94D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.82D+06 Max=1.78D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.65D+06 Max=1.48D+08 LinEq1: Iter= 32 NonCon= 18 RMS=9.57D+05 Max=8.19D+07 LinEq1: Iter= 33 NonCon= 18 RMS=6.43D+05 Max=3.24D+07 LinEq1: Iter= 34 NonCon= 18 RMS=4.06D+05 Max=1.85D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.24D+05 Max=1.72D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.43D+05 Max=1.01D+07 LinEq1: Iter= 37 NonCon= 15 RMS=2.35D+05 Max=1.15D+07 LinEq1: Iter= 38 NonCon= 15 RMS=1.88D+05 Max=9.17D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.57D+05 Max=7.13D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.15D+05 Max=5.10D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.91D+04 Max=4.77D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.44D+04 Max=2.63D+06 LinEq1: Iter= 43 NonCon= 10 RMS=4.11D+04 Max=2.16D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.79D+04 Max=1.05D+06 LinEq1: Iter= 45 NonCon= 9 RMS=2.57D+04 Max=1.30D+06 LinEq1: Iter= 46 NonCon= 9 RMS=1.55D+04 Max=7.95D+05 LinEq1: Iter= 47 NonCon= 9 RMS=1.03D+04 Max=5.80D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.77D+03 Max=1.31D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.43D+03 Max=5.77D+04 LinEq1: Iter= 50 NonCon= 9 RMS=7.92D+02 Max=3.67D+04 LinEq1: Iter= 51 NonCon= 9 RMS=4.85D+02 Max=3.52D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.66D+02 Max=9.00D+03 LinEq1: Iter= 53 NonCon= 9 RMS=1.78D+02 Max=5.74D+03 LinEq1: Iter= 54 NonCon= 9 RMS=1.27D+02 Max=4.29D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.91D+01 Max=2.67D+03 LinEq1: Iter= 56 NonCon= 9 RMS=3.81D+01 Max=1.96D+03 LinEq1: Iter= 57 NonCon= 9 RMS=1.86D+01 Max=8.48D+02 LinEq1: Iter= 58 NonCon= 9 RMS=1.23D+01 Max=4.93D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.65D+00 Max=2.87D+02 LinEq1: Iter= 60 NonCon= 9 RMS=2.12D+00 Max=9.65D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.07D+00 Max=5.03D+01 LinEq1: Iter= 62 NonCon= 6 RMS=5.10D-01 Max=4.72D+01 LinEq1: Iter= 63 NonCon= 6 RMS=2.10D-01 Max=1.23D+01 LinEq1: Iter= 64 NonCon= 6 RMS=5.83D-02 Max=2.05D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.85D-02 Max=9.64D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.40D-03 Max=2.49D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.98D-03 Max=9.08D-02 LinEq1: Iter= 68 NonCon= 6 RMS=9.03D-04 Max=3.69D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.69D-04 Max=1.59D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.49D-04 Max=9.40D-03 LinEq1: Iter= 71 NonCon= 6 RMS=5.75D-05 Max=3.00D-03 LinEq1: Iter= 72 NonCon= 4 RMS=2.06D-05 Max=1.17D-03 LinEq1: Iter= 73 NonCon= 3 RMS=6.69D-06 Max=3.00D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.42D-06 Max=1.19D-04 LinEq1: Iter= 75 NonCon= 3 RMS=7.24D-07 Max=4.20D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.17D-07 Max=1.28D-05 LinEq1: Iter= 77 NonCon= 3 RMS=9.12D-08 Max=4.29D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.07D-08 Max=1.43D-06 LinEq1: Iter= 79 NonCon= 3 RMS=9.60D-09 Max=4.13D-07 LinEq1: Iter= 80 NonCon= 2 RMS=5.24D-09 Max=2.34D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.85D-09 Max=6.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348587D+03 2 0.758024D-02 0.348745D+03 3 0.375509D-04 0.483871D-02 0.563957D+03 Isotropic polarizability for W= 0.000000 420.43 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387269D+03 2 0.967165D-02 0.387470D+03 3 -0.639789D-03 0.488811D-02 0.692948D+03 Isotropic polarizability for W= 0.058042 489.23 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414685D+03 2 0.114941D-01 0.414922D+03 3 -0.220272D-02 0.328588D-02 0.815097D+03 Isotropic polarizability for W= 0.072323 548.23 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466997D+03 2 0.163209D-01 0.467324D+03 3 -0.958827D-01 -0.176104D+00 0.230455D+04 Isotropic polarizability for W= 0.088645 1079.62 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738700D+03 2 -0.450976D+00 0.731929D+03 3 -0.140992D+02 -0.360099D+02 -0.185301D+06 Isotropic polarizability for W= 0.123144 -61276.75 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.303691D+03 2 0.578817D+01 0.409526D+03 3 0.147594D-01 0.509072D+00 -0.680394D+03 Isotropic polarizability for W= 0.140195 10.94 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152706D+05 2 0.166281D+02 0.157252D+05 3 0.341703D+01 -0.159893D+02 0.407666D+04 Isotropic polarizability for W= 0.154452 11690.82 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348587D+03 0.758024D-02 0.375509D-04 2 0.758024D-02 0.348745D+03 0.483871D-02 3 0.375509D-04 0.483871D-02 0.563957D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387269D+03 0.967165D-02-0.639789D-03 2 0.967165D-02 0.387470D+03 0.488811D-02 3-0.639789D-03 0.488811D-02 0.692948D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414685D+03 0.114941D-01-0.220272D-02 2 0.114941D-01 0.414922D+03 0.328588D-02 3-0.220272D-02 0.328588D-02 0.815097D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466997D+03 0.163209D-01-0.958827D-01 2 0.163209D-01 0.467324D+03-0.176104D+00 3-0.958827D-01-0.176104D+00 0.230455D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738700D+03-0.450976D+00-0.140992D+02 2-0.450976D+00 0.731929D+03-0.360099D+02 3-0.140992D+02-0.360099D+02-0.185301D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.303691D+03 0.578817D+01 0.147594D-01 2 0.578817D+01 0.409526D+03 0.509072D+00 3 0.147594D-01 0.509072D+00-0.680394D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152706D+05 0.166281D+02 0.341703D+01 2 0.166281D+02 0.157252D+05-0.159893D+02 3 0.341703D+01-0.159893D+02 0.407666D+04 Leave Link 1002 at Thu Aug 7 21:18:49 2008, MaxMem= 1009254400 cpu: 36524.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61937 -3.61924 -3.61924 -3.61919 -3.61909 Alpha occ. eigenvalues -- -3.61909 -3.61905 -3.61904 -3.59830 -3.59825 Alpha occ. eigenvalues -- -2.25977 -2.25976 -2.25941 -2.25939 -2.25939 Alpha occ. eigenvalues -- -2.25913 -2.25913 -2.25832 -2.25829 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25732 -2.25697 -2.25696 -2.25668 Alpha occ. eigenvalues -- -2.25667 -2.25649 -2.25641 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25619 -2.25619 -2.25593 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23693 -2.23572 -2.23571 -2.23567 -2.23567 Alpha occ. eigenvalues -- -0.38410 -0.38247 -0.38204 -0.38202 -0.37905 Alpha occ. eigenvalues -- -0.37754 -0.37751 -0.37259 -0.37256 -0.37250 Alpha occ. eigenvalues -- -0.37247 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35653 -0.35651 -0.35205 -0.35151 Alpha occ. eigenvalues -- -0.35083 -0.35082 -0.34781 -0.34505 -0.34504 Alpha occ. eigenvalues -- -0.34137 -0.34133 -0.33608 -0.33467 -0.33465 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32629 -0.32626 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31956 -0.31956 Alpha occ. eigenvalues -- -0.31955 -0.31678 -0.31652 -0.31349 -0.31347 Alpha occ. eigenvalues -- -0.31329 -0.31184 -0.31011 -0.31011 -0.30861 Alpha occ. eigenvalues -- -0.30860 -0.23870 -0.21083 -0.21078 -0.15783 Alpha virt. eigenvalues -- -0.10364 -0.10360 -0.09103 -0.09102 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00833 -0.00573 Alpha virt. eigenvalues -- -0.00572 -0.00107 0.00380 0.00387 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03604 0.03606 0.04275 0.04276 Alpha virt. eigenvalues -- 0.04278 0.04989 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07178 0.07359 0.07359 Alpha virt. eigenvalues -- 0.07511 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09604 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11130 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15136 0.15137 0.19685 0.19890 Alpha virt. eigenvalues -- 0.19891 0.20750 0.20836 0.20837 0.24055 Alpha virt. eigenvalues -- 0.24064 0.25177 0.26074 0.26076 0.27237 Alpha virt. eigenvalues -- 0.29010 0.29255 0.29274 0.33297 0.33300 Alpha virt. eigenvalues -- 0.43680 0.51029 0.52321 0.55372 0.55374 Alpha virt. eigenvalues -- 0.56139 0.56143 0.57384 0.57410 0.59447 Alpha virt. eigenvalues -- 0.59467 0.65534 0.65555 0.65639 0.65678 Alpha virt. eigenvalues -- 0.65909 0.65910 0.69430 0.70572 0.70808 Alpha virt. eigenvalues -- 0.71187 0.71190 0.73426 0.73431 0.73993 Alpha virt. eigenvalues -- 0.74000 0.78378 0.84195 0.84217 0.87841 Alpha virt. eigenvalues -- 0.87843 0.88938 0.90133 0.90153 0.93186 Alpha virt. eigenvalues -- 0.93196 0.93205 0.98944 0.98956 1.02398 Alpha virt. eigenvalues -- 1.02419 1.04489 1.04501 1.08233 1.08558 Alpha virt. eigenvalues -- 1.08579 1.10374 1.10435 1.11721 1.19880 Alpha virt. eigenvalues -- 1.38652 1.56052 1.56139 1.67324 1.80905 Alpha virt. eigenvalues -- 1.80988 2.80481 2.80612 3.12558 3.73726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913241 -0.005374 -0.003144 -0.003139 -0.003238 0.080656 2 Ag -0.005374 18.912680 0.080577 0.080564 0.080769 -0.003209 3 Ag -0.003144 0.080577 18.607705 0.011271 0.048164 0.011460 4 Ag -0.003139 0.080564 0.011271 18.607707 0.048130 0.064524 5 Ag -0.003238 0.080769 0.048164 0.048130 18.608632 0.064927 6 Ag 0.080656 -0.003209 0.011460 0.064524 0.064927 18.608247 7 Ag 0.080637 -0.003196 0.064487 0.011452 0.064877 0.047936 8 Ag 0.080560 -0.003228 0.064562 0.011433 0.011498 0.011524 9 Ag 0.080559 -0.003222 0.011430 0.064518 0.011493 0.048167 10 Ag -0.003263 0.080743 0.048112 0.048128 0.011645 0.011506 7 8 9 10 1 Ag 0.080637 0.080560 0.080559 -0.003263 2 Ag -0.003196 -0.003228 -0.003222 0.080743 3 Ag 0.064487 0.064562 0.011430 0.048112 4 Ag 0.011452 0.011433 0.064518 0.048128 5 Ag 0.064877 0.011498 0.011493 0.011645 6 Ag 0.047936 0.011524 0.048167 0.011506 7 Ag 18.608154 0.048155 0.011486 0.011499 8 Ag 0.048155 18.608189 0.047997 0.065039 9 Ag 0.011486 0.047997 18.608095 0.065006 10 Ag 0.011499 0.065039 0.065006 18.608395 Mulliken atomic charges: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055377 4 Ag 0.055412 5 Ag 0.053102 6 Ag 0.054262 7 Ag 0.054513 8 Ag 0.054271 9 Ag 0.054472 10 Ag 0.053190 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217495 2 Ag -0.217104 3 Ag 0.055377 4 Ag 0.055412 5 Ag 0.053102 6 Ag 0.054262 7 Ag 0.054513 8 Ag 0.054271 9 Ag 0.054472 10 Ag 0.053190 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12039.8115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6596 YY= -194.6239 ZZ= -206.1092 XY= 0.0016 XZ= 0.0011 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8046 YY= 3.8403 ZZ= -7.6450 XY= 0.0016 XZ= 0.0011 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0082 ZZZ= -1991.3391 XYY= 0.0123 XXY= -0.0069 XXZ= -626.9290 XZZ= 0.0209 YZZ= -0.0094 YYZ= -626.7730 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.5749 YYYY= -2146.3188 ZZZZ=-17542.5474 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= -0.1172 ZZZX= 0.1631 ZZZY= -0.2128 XXYY= -715.1616 XXZZ= -3118.0182 YYZZ= -3117.6172 XXYZ= -0.0567 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451793179324D+03 E-N=-8.035125203412D+03 KE= 5.398934701977D+02 Exact polarizability: 348.587 0.008 348.745 0.000 0.005 563.957 Approx polarizability: 935.679 0.022 936.211 0.008 0.0081491.998 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 21:19:02 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 1. Leave Link 106 at Thu Aug 7 21:19:16 2008, MaxMem= 1009254400 cpu: 8.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 220 basis functions, 500 primitive gaussians, 240 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2451.8744379019 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 7 21:19:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16450 LenC2= 3235 LenP2D= 14668. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 220 RedAO= T NBF= 220 NBsUse= 220 1.00D-06 NBFU= 220 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. Defaulting to unpruned grid for atomic number 47. NRdTot= 600 NPtTot= 178784 NUsed= 183025 NTot= 183057 NSgBfM= 240 240 240 240. Leave Link 302 at Thu Aug 7 21:19:50 2008, MaxMem= 1009254400 cpu: 46.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 7 21:20:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Aug 7 21:20:14 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 183024 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 426420586. IEnd= 404272 IEndB= 404272 NGot=1009254400 MDV= 590726935 LenX= 590726935 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 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= -1458.04691805503 DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1458.04691805503 IErMin= 1 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.13D-04 OVMax= 1.73D-04 Cycle 2 Pass 1 IDiag 1: E= -1458.04691810114 Delta-E= -0.000000046110 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1458.04691810114 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.943D+00 Coeff: 0.573D-01 0.943D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=4.22D-05 DE=-4.61D-08 OVMax= 4.40D-05 Cycle 3 Pass 1 IDiag 1: E= -1458.04691810202 Delta-E= -0.000000000876 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1458.04691810202 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-02 0.456D+00 0.553D+00 Coeff: -0.881D-02 0.456D+00 0.553D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.12D-05 DE=-8.76D-10 OVMax= 3.65D-05 Cycle 4 Pass 1 IDiag 1: E= -1458.04691810374 Delta-E= -0.000000001718 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1458.04691810374 IErMin= 2 ErrMin= 1.91D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.266D+00 0.387D+00 0.355D+00 Coeff: -0.850D-02 0.266D+00 0.387D+00 0.355D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=3.89D-06 DE=-1.72D-09 OVMax= 1.34D-05 Cycle 5 Pass 1 IDiag 1: E= -1458.04691810443 Delta-E= -0.000000000691 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1458.04691810443 IErMin= 5 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.680D-01 0.145D+00 0.192D+00 0.598D+00 Coeff: -0.361D-02 0.680D-01 0.145D+00 0.192D+00 0.598D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.81D-06 DE=-6.91D-10 OVMax= 6.28D-06 Cycle 6 Pass 1 IDiag 1: E= -1458.04691810446 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1458.04691810446 IErMin= 6 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.190D-01 0.892D-02 0.447D-01 0.362D+00 0.604D+00 Coeff: -0.278D-03-0.190D-01 0.892D-02 0.447D-01 0.362D+00 0.604D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.21D-06 DE=-3.55D-11 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: E= -1458.04691810448 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1458.04691810448 IErMin= 7 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.646D-01 0.280D+00 Coeff-Com: 0.718D+00 Coeff: 0.670D-03-0.253D-01-0.254D-01-0.120D-01 0.646D-01 0.280D+00 Coeff: 0.718D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.06D-07 DE=-1.86D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: E= -1458.04691810447 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1458.04691810448 IErMin= 8 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.79D-14 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.760D-02-0.923D-02-0.774D-02-0.329D-02 0.384D-01 Coeff-Com: 0.297D+00 0.692D+00 Coeff: 0.264D-03-0.760D-02-0.923D-02-0.774D-02-0.329D-02 0.384D-01 Coeff: 0.297D+00 0.692D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=2.18D-07 DE= 1.77D-11 OVMax= 8.43D-07 SCF Done: E(RB+HF-LYP) = -1458.04691810 A.U. after 8 cycles Convg = 0.5979D-08 -V/T = 3.7006 S**2 = 0.0000 KE= 5.398935440612D+02 PE=-8.035286898405D+03 EE= 3.585471998337D+03 Leave Link 502 at Thu Aug 7 21:22:30 2008, MaxMem= 1009254400 cpu: 490.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 220 NOA= 95 NOB= 95 NVA= 125 NVB= 125 **** Warning!!: The smallest alpha delta epsilon is 0.54218087D-01 Leave Link 801 at Thu Aug 7 21:22:41 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254318 using IRadAn= 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. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 837219906. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=8.99D+00 Max=1.28D+03 AX will form 21 AO Fock derivatives at one time. 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. LinEq1: Iter= 1 NonCon= 21 RMS=3.23D+01 Max=3.87D+03 LinEq1: Iter= 2 NonCon= 21 RMS=6.38D+01 Max=7.38D+03 LinEq1: Iter= 3 NonCon= 21 RMS=1.57D+02 Max=1.28D+04 LinEq1: Iter= 4 NonCon= 21 RMS=5.25D+01 Max=2.82D+03 LinEq1: Iter= 5 NonCon= 21 RMS=1.24D+02 Max=1.38D+04 LinEq1: Iter= 6 NonCon= 21 RMS=2.55D+02 Max=2.50D+04 LinEq1: Iter= 7 NonCon= 21 RMS=6.38D+02 Max=5.50D+04 LinEq1: Iter= 8 NonCon= 21 RMS=2.42D+03 Max=1.98D+05 LinEq1: Iter= 9 NonCon= 21 RMS=6.20D+03 Max=6.83D+05 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D+03 Max=3.41D+05 LinEq1: Iter= 11 NonCon= 21 RMS=1.13D+04 Max=9.48D+05 LinEq1: Iter= 12 NonCon= 21 RMS=2.87D+04 Max=2.31D+06 LinEq1: Iter= 13 NonCon= 21 RMS=8.53D+04 Max=7.05D+06 LinEq1: Iter= 14 NonCon= 21 RMS=1.95D+05 Max=1.50D+07 LinEq1: Iter= 15 NonCon= 21 RMS=6.01D+05 Max=4.27D+07 LinEq1: Iter= 16 NonCon= 21 RMS=1.59D+06 Max=1.09D+08 LinEq1: Iter= 17 NonCon= 21 RMS=4.17D+06 Max=2.86D+08 LinEq1: Iter= 18 NonCon= 21 RMS=2.43D+06 Max=1.01D+08 LinEq1: Iter= 19 NonCon= 21 RMS=1.71D+06 Max=8.65D+07 LinEq1: Iter= 20 NonCon= 21 RMS=2.17D+06 Max=2.08D+08 LinEq1: Iter= 21 NonCon= 20 RMS=2.38D+06 Max=1.46D+08 LinEq1: Iter= 22 NonCon= 20 RMS=1.75D+06 Max=1.38D+08 LinEq1: Iter= 23 NonCon= 20 RMS=3.33D+06 Max=2.94D+08 LinEq1: Iter= 24 NonCon= 18 RMS=4.18D+06 Max=4.39D+08 LinEq1: Iter= 25 NonCon= 18 RMS=5.12D+06 Max=1.96D+08 LinEq1: Iter= 26 NonCon= 18 RMS=3.11D+06 Max=1.02D+08 LinEq1: Iter= 27 NonCon= 18 RMS=9.88D+05 Max=7.38D+07 LinEq1: Iter= 28 NonCon= 18 RMS=1.08D+06 Max=8.53D+07 LinEq1: Iter= 29 NonCon= 18 RMS=1.35D+06 Max=9.76D+07 LinEq1: Iter= 30 NonCon= 18 RMS=1.59D+06 Max=1.96D+08 LinEq1: Iter= 31 NonCon= 18 RMS=2.11D+06 Max=1.36D+08 LinEq1: Iter= 32 NonCon= 18 RMS=1.27D+06 Max=1.04D+08 LinEq1: Iter= 33 NonCon= 18 RMS=5.69D+05 Max=3.05D+07 LinEq1: Iter= 34 NonCon= 18 RMS=3.56D+05 Max=1.59D+07 LinEq1: Iter= 35 NonCon= 18 RMS=3.05D+05 Max=1.72D+07 LinEq1: Iter= 36 NonCon= 18 RMS=2.09D+05 Max=8.64D+06 LinEq1: Iter= 37 NonCon= 16 RMS=1.99D+05 Max=8.33D+06 LinEq1: Iter= 38 NonCon= 15 RMS=1.71D+05 Max=8.69D+06 LinEq1: Iter= 39 NonCon= 15 RMS=1.33D+05 Max=6.10D+06 LinEq1: Iter= 40 NonCon= 14 RMS=1.05D+05 Max=5.07D+06 LinEq1: Iter= 41 NonCon= 13 RMS=7.44D+04 Max=3.77D+06 LinEq1: Iter= 42 NonCon= 12 RMS=4.13D+04 Max=2.40D+06 LinEq1: Iter= 43 NonCon= 11 RMS=3.50D+04 Max=1.74D+06 LinEq1: Iter= 44 NonCon= 9 RMS=2.36D+04 Max=9.44D+05 LinEq1: Iter= 45 NonCon= 9 RMS=2.24D+04 Max=8.72D+05 LinEq1: Iter= 46 NonCon= 9 RMS=1.51D+04 Max=6.84D+05 LinEq1: Iter= 47 NonCon= 9 RMS=9.39D+03 Max=4.74D+05 LinEq1: Iter= 48 NonCon= 9 RMS=4.74D+03 Max=1.40D+05 LinEq1: Iter= 49 NonCon= 9 RMS=1.48D+03 Max=5.68D+04 LinEq1: Iter= 50 NonCon= 9 RMS=8.03D+02 Max=2.53D+04 LinEq1: Iter= 51 NonCon= 9 RMS=3.94D+02 Max=1.60D+04 LinEq1: Iter= 52 NonCon= 9 RMS=2.87D+02 Max=8.43D+03 LinEq1: Iter= 53 NonCon= 9 RMS=2.14D+02 Max=5.43D+03 LinEq1: Iter= 54 NonCon= 9 RMS=9.84D+01 Max=2.84D+03 LinEq1: Iter= 55 NonCon= 9 RMS=6.06D+01 Max=3.43D+03 LinEq1: Iter= 56 NonCon= 9 RMS=2.46D+01 Max=8.51D+02 LinEq1: Iter= 57 NonCon= 9 RMS=1.64D+01 Max=6.14D+02 LinEq1: Iter= 58 NonCon= 9 RMS=9.63D+00 Max=3.97D+02 LinEq1: Iter= 59 NonCon= 9 RMS=5.22D+00 Max=2.66D+02 LinEq1: Iter= 60 NonCon= 8 RMS=2.00D+00 Max=8.16D+01 LinEq1: Iter= 61 NonCon= 6 RMS=1.05D+00 Max=5.62D+01 LinEq1: Iter= 62 NonCon= 6 RMS=4.44D-01 Max=3.98D+01 LinEq1: Iter= 63 NonCon= 6 RMS=1.49D-01 Max=9.61D+00 LinEq1: Iter= 64 NonCon= 6 RMS=4.89D-02 Max=1.57D+00 LinEq1: Iter= 65 NonCon= 6 RMS=1.59D-02 Max=8.85D-01 LinEq1: Iter= 66 NonCon= 6 RMS=5.41D-03 Max=2.14D-01 LinEq1: Iter= 67 NonCon= 6 RMS=1.86D-03 Max=7.65D-02 LinEq1: Iter= 68 NonCon= 6 RMS=8.93D-04 Max=3.79D-02 LinEq1: Iter= 69 NonCon= 6 RMS=3.65D-04 Max=1.55D-02 LinEq1: Iter= 70 NonCon= 6 RMS=1.44D-04 Max=1.01D-02 LinEq1: Iter= 71 NonCon= 5 RMS=5.50D-05 Max=2.59D-03 LinEq1: Iter= 72 NonCon= 4 RMS=1.91D-05 Max=9.85D-04 LinEq1: Iter= 73 NonCon= 3 RMS=6.54D-06 Max=3.13D-04 LinEq1: Iter= 74 NonCon= 3 RMS=2.29D-06 Max=9.16D-05 LinEq1: Iter= 75 NonCon= 3 RMS=7.30D-07 Max=3.23D-05 LinEq1: Iter= 76 NonCon= 3 RMS=2.62D-07 Max=1.34D-05 LinEq1: Iter= 77 NonCon= 3 RMS=1.08D-07 Max=4.73D-06 LinEq1: Iter= 78 NonCon= 3 RMS=3.10D-08 Max=1.20D-06 LinEq1: Iter= 79 NonCon= 3 RMS=1.57D-08 Max=7.15D-07 LinEq1: Iter= 80 NonCon= 2 RMS=6.26D-09 Max=2.72D-07 LinEq1: Iter= 81 NonCon= 0 RMS=1.96D-09 Max=7.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 81 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.348580D+03 2 0.758004D-02 0.348714D+03 3 0.397403D-04 -0.136034D-01 0.563923D+03 Isotropic polarizability for W= 0.000000 420.41 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.387258D+03 2 0.967152D-02 0.387429D+03 3 -0.643334D-03 -0.180757D-01 0.692911D+03 Isotropic polarizability for W= 0.058042 489.20 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.414671D+03 2 0.114934D-01 0.414874D+03 3 -0.220418D-02 -0.216707D-01 0.815064D+03 Isotropic polarizability for W= 0.072323 548.20 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.466970D+03 2 0.162943D-01 0.467261D+03 3 -0.945866D-01 0.355462D-01 0.228943D+04 Isotropic polarizability for W= 0.088645 1074.55 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.738410D+03 2 -0.429702D+00 0.729969D+03 3 -0.156095D+02 0.359604D+02 -0.197080D+06 Isotropic polarizability for W= 0.123144 -65203.97 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.306311D+03 2 0.574763D+01 0.412659D+03 3 0.211527D-01 -0.293717D+00 -0.680002D+03 Isotropic polarizability for W= 0.140195 12.99 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.152683D+05 2 0.164404D+02 0.155294D+05 3 0.357412D+01 0.142749D+02 0.424685D+04 Isotropic polarizability for W= 0.154452 11681.54 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348580D+03 0.758004D-02 0.397403D-04 2 0.758004D-02 0.348714D+03-0.136034D-01 3 0.397403D-04-0.136034D-01 0.563923D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387258D+03 0.967152D-02-0.643334D-03 2 0.967152D-02 0.387429D+03-0.180757D-01 3-0.643334D-03-0.180757D-01 0.692911D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414671D+03 0.114934D-01-0.220418D-02 2 0.114934D-01 0.414874D+03-0.216707D-01 3-0.220418D-02-0.216707D-01 0.815064D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466970D+03 0.162943D-01-0.945866D-01 2 0.162943D-01 0.467261D+03 0.355462D-01 3-0.945866D-01 0.355462D-01 0.228943D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738410D+03-0.429702D+00-0.156095D+02 2-0.429702D+00 0.729969D+03 0.359604D+02 3-0.156095D+02 0.359604D+02-0.197080D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.306311D+03 0.574763D+01 0.211527D-01 2 0.574763D+01 0.412659D+03-0.293717D+00 3 0.211527D-01-0.293717D+00-0.680002D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152683D+05 0.164404D+02 0.357412D+01 2 0.164404D+02 0.155294D+05 0.142749D+02 3 0.357412D+01 0.142749D+02 0.424685D+04 Leave Link 1002 at Thu Aug 7 23:59:30 2008, MaxMem= 1009254400 cpu: 36555.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61938 -3.61925 -3.61924 -3.61920 -3.61910 Alpha occ. eigenvalues -- -3.61910 -3.61906 -3.61904 -3.59830 -3.59823 Alpha occ. eigenvalues -- -2.25978 -2.25977 -2.25943 -2.25940 -2.25940 Alpha occ. eigenvalues -- -2.25914 -2.25914 -2.25833 -2.25830 -2.25783 Alpha occ. eigenvalues -- -2.25783 -2.25733 -2.25698 -2.25697 -2.25668 Alpha occ. eigenvalues -- -2.25668 -2.25650 -2.25642 -2.25641 -2.25623 Alpha occ. eigenvalues -- -2.25620 -2.25620 -2.25594 -2.25592 -2.23698 Alpha occ. eigenvalues -- -2.23691 -2.23572 -2.23571 -2.23565 -2.23564 Alpha occ. eigenvalues -- -0.38413 -0.38247 -0.38206 -0.38204 -0.37906 Alpha occ. eigenvalues -- -0.37756 -0.37755 -0.37262 -0.37258 -0.37252 Alpha occ. eigenvalues -- -0.37248 -0.37082 -0.36908 -0.36907 -0.36080 Alpha occ. eigenvalues -- -0.36077 -0.35654 -0.35652 -0.35205 -0.35154 Alpha occ. eigenvalues -- -0.35084 -0.35083 -0.34780 -0.34506 -0.34503 Alpha occ. eigenvalues -- -0.34137 -0.34132 -0.33609 -0.33466 -0.33466 Alpha occ. eigenvalues -- -0.32849 -0.32849 -0.32627 -0.32627 -0.32582 Alpha occ. eigenvalues -- -0.32581 -0.31958 -0.31957 -0.31957 -0.31956 Alpha occ. eigenvalues -- -0.31954 -0.31677 -0.31651 -0.31349 -0.31346 Alpha occ. eigenvalues -- -0.31328 -0.31184 -0.31011 -0.31011 -0.30862 Alpha occ. eigenvalues -- -0.30859 -0.23868 -0.21085 -0.21079 -0.15783 Alpha virt. eigenvalues -- -0.10362 -0.10360 -0.09104 -0.09103 -0.06182 Alpha virt. eigenvalues -- -0.05937 -0.01927 -0.01926 -0.00832 -0.00572 Alpha virt. eigenvalues -- -0.00571 -0.00107 0.00380 0.00386 0.00671 Alpha virt. eigenvalues -- 0.00674 0.03605 0.03606 0.04275 0.04275 Alpha virt. eigenvalues -- 0.04278 0.04990 0.05326 0.05423 0.05423 Alpha virt. eigenvalues -- 0.06189 0.06191 0.07179 0.07359 0.07360 Alpha virt. eigenvalues -- 0.07510 0.07753 0.07754 0.09035 0.09035 Alpha virt. eigenvalues -- 0.09465 0.09544 0.09603 0.09604 0.09888 Alpha virt. eigenvalues -- 0.09895 0.11131 0.11134 0.11156 0.11609 Alpha virt. eigenvalues -- 0.11613 0.15137 0.15137 0.19684 0.19892 Alpha virt. eigenvalues -- 0.19894 0.20752 0.20835 0.20839 0.24058 Alpha virt. eigenvalues -- 0.24061 0.25175 0.26072 0.26076 0.27239 Alpha virt. eigenvalues -- 0.29012 0.29265 0.29275 0.33298 0.33302 Alpha virt. eigenvalues -- 0.43680 0.51030 0.52322 0.55375 0.55375 Alpha virt. eigenvalues -- 0.56134 0.56149 0.57385 0.57409 0.59446 Alpha virt. eigenvalues -- 0.59466 0.65537 0.65561 0.65640 0.65678 Alpha virt. eigenvalues -- 0.65908 0.65908 0.69431 0.70577 0.70808 Alpha virt. eigenvalues -- 0.71189 0.71194 0.73422 0.73430 0.73989 Alpha virt. eigenvalues -- 0.73992 0.78381 0.84199 0.84215 0.87838 Alpha virt. eigenvalues -- 0.87842 0.88940 0.90139 0.90154 0.93190 Alpha virt. eigenvalues -- 0.93191 0.93206 0.98953 0.98958 1.02387 Alpha virt. eigenvalues -- 1.02422 1.04488 1.04500 1.08245 1.08579 Alpha virt. eigenvalues -- 1.08604 1.10364 1.10381 1.11722 1.19875 Alpha virt. eigenvalues -- 1.38633 1.56046 1.56133 1.67336 1.80992 Alpha virt. eigenvalues -- 1.80998 2.80564 2.80593 3.12472 3.73775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.913183 -0.005372 -0.003159 -0.003154 -0.003251 0.080605 2 Ag -0.005372 18.912617 0.080672 0.080659 0.080703 -0.003242 3 Ag -0.003159 0.080672 18.607757 0.011271 0.048168 0.011463 4 Ag -0.003154 0.080659 0.011271 18.607759 0.048134 0.064509 5 Ag -0.003251 0.080703 0.048168 0.048134 18.608508 0.064911 6 Ag 0.080605 -0.003242 0.011463 0.064509 0.064911 18.608250 7 Ag 0.080586 -0.003228 0.064472 0.011455 0.064861 0.047975 8 Ag 0.080667 -0.003219 0.064479 0.011485 0.011528 0.011521 9 Ag 0.080667 -0.003213 0.011481 0.064434 0.011523 0.048198 10 Ag -0.003222 0.080752 0.048164 0.048181 0.011614 0.011524 7 8 9 10 1 Ag 0.080586 0.080667 0.080667 -0.003222 2 Ag -0.003228 -0.003219 -0.003213 0.080752 3 Ag 0.064472 0.064479 0.011481 0.048164 4 Ag 0.011455 0.011485 0.064434 0.048181 5 Ag 0.064861 0.011528 0.011523 0.011614 6 Ag 0.047975 0.011521 0.048198 0.011524 7 Ag 18.608157 0.048186 0.011483 0.011517 8 Ag 0.048186 18.608332 0.047923 0.064782 9 Ag 0.011483 0.047923 18.608238 0.064749 10 Ag 0.011517 0.064782 0.064749 18.608714 Mulliken atomic charges: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055230 4 Ag 0.055266 5 Ag 0.053301 6 Ag 0.054285 7 Ag 0.054536 8 Ag 0.054316 9 Ag 0.054517 10 Ag 0.053226 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217549 2 Ag -0.217130 3 Ag 0.055230 4 Ag 0.055266 5 Ag 0.053301 6 Ag 0.054285 7 Ag 0.054536 8 Ag 0.054316 9 Ag 0.054517 10 Ag 0.053226 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 12038.6140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6538 YY= -194.6274 ZZ= -206.1208 XY= 0.0016 XZ= 0.0011 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8135 YY= 3.8399 ZZ= -7.6534 XY= 0.0016 XZ= 0.0011 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= -0.0222 ZZZ= -1991.3186 XYY= 0.0123 XXY= -0.0041 XXZ= -626.8716 XZZ= 0.0209 YZZ= -0.0010 YYZ= -626.7470 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.4939 YYYY= -2146.3658 ZZZZ=-17541.1710 XXXY= -0.0497 XXXZ= 0.1269 YYYX= -0.0500 YYYZ= 0.0493 ZZZX= 0.1631 ZZZY= 0.1340 XXYY= -715.1566 XXZZ= -3117.6202 YYZZ= -3117.3349 XXYZ= 0.0314 YYXZ= 0.0387 ZZXY= -0.0108 N-N= 2.451874437902D+03 E-N=-8.035286901852D+03 KE= 5.398935440612D+02 Exact polarizability: 348.580 0.008 348.714 0.000 -0.014 563.923 Approx polarizability: 935.719 0.022 936.090 0.008 -0.0331491.670 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 7 23:59:44 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l106.exe) NDeriv= 30 NFrqRd= 7 LFDDif= 63 NDeriv= 30 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole derivatives IMax= 72 EMax= 2.93D-03 At end of d2Numr Frequency-dependent properties on file 722 Mask= 1 NFrqRd= 7 NDeriv= 30 LenFil= 1899: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1 0.862573D-03 0.520937D-03-0.162728D+02 0.200801D-03 0.374254D-03 2 0.520937D-03 0.914382D-04 0.720057D-03 0.374254D-03 0.113070D-02 3-0.162728D+02 0.720057D-03 0.765114D-03 0.722653D-03-0.162675D+02 6 7 8 9 10 1 0.722653D-03-0.375830D+01 0.284625D-03 0.924037D-03-0.844926D-03 2-0.162675D+02 0.284625D-03-0.375964D+01 0.145017D-02-0.460576D-03 3 0.312327D-02 0.924037D-03 0.145017D-02-0.523410D+02 0.162799D+02 11 12 13 14 15 1-0.460576D-03 0.162799D+02-0.139096D-03-0.380420D-03-0.330256D-03 2-0.966191D-04-0.332689D-03-0.380420D-03-0.117413D-02 0.162665D+02 3-0.332689D-03-0.738873D-03-0.330256D-03 0.162665D+02-0.310396D-02 16 17 18 19 20 1 0.376049D+01 0.628989D-04-0.912522D-03 0.200772D+02-0.324205D-03 2 0.628989D-04 0.375519D+01-0.144329D-02-0.324205D-03 0.304787D+01 3-0.912522D-03-0.144329D-02 0.523525D+02 0.789854D+01-0.258709D-03 21 22 23 24 25 1 0.789854D+01-0.342972D-03 0.254882D+01-0.198748D-03 0.828268D+01 2-0.258709D-03 0.254882D+01 0.106464D-03 0.759973D+00 0.602887D-04 3 0.676036D+01-0.198748D-03 0.759973D+00-0.938082D-03 0.487276D+01 26 27 28 29 30 1 0.602887D-04 0.487276D+01-0.200759D+02-0.387423D-03 0.789763D+01 2 0.187347D+01-0.704494D-03-0.387423D-03-0.304785D+01 0.204729D-03 3-0.704494D-03 0.882894D+01 0.789763D+01 0.204729D-03-0.675851D+01 31 32 33 34 35 1-0.224402D-03-0.254813D+01 0.162128D-03 0.828176D+01 0.177854D-03 2-0.254813D+01-0.311304D-03 0.759682D+00 0.177854D-03 0.187315D+01 3 0.162128D-03 0.759682D+00 0.771560D-03-0.487094D+01 0.310375D-03 36 37 38 39 40 1-0.487094D+01-0.233758D-03-0.256270D+01 0.769879D+00-0.305525D+01 2 0.310375D-03-0.256270D+01 0.291349D-04 0.154475D-03-0.903839D-04 3 0.882729D+01 0.769879D+00 0.154475D-03 0.387817D-03 0.342688D-04 41 42 43 44 45 1-0.903839D-04 0.342688D-04 0.186971D+01 0.171367D-03 0.439758D-03 2-0.201230D+02 0.791193D+01 0.171367D-03 0.828641D+01-0.487785D+01 3 0.791193D+01-0.675860D+01 0.439758D-03-0.487785D+01 0.887846D+01 46 47 48 49 50 1-0.997784D+01-0.602296D+01-0.433819D+01-0.637791D+01-0.602129D+01 2-0.602296D+01-0.637702D+01-0.357369D+01-0.602129D+01-0.997909D+01 3-0.433819D+01-0.357369D+01-0.478242D+01-0.357447D+01-0.433790D+01 51 52 53 54 55 1-0.357447D+01-0.507713D+01-0.320304D+01-0.345525D+01 0.997404D+01 2-0.433790D+01-0.320304D+01-0.507949D+01-0.344941D+01-0.602123D+01 3-0.477395D+01-0.345525D+01-0.344941D+01-0.885929D+01-0.433668D+01 56 57 58 59 60 1-0.602123D+01-0.433668D+01-0.637696D+01 0.601959D+01 0.357403D+01 2 0.637602D+01 0.357341D+01 0.601959D+01-0.997539D+01-0.433615D+01 3 0.357341D+01 0.478223D+01 0.357403D+01-0.433615D+01-0.477298D+01 61 62 63 64 65 1-0.507673D+01 0.320242D+01 0.345402D+01 0.997703D+01 0.602284D+01 2 0.320242D+01-0.507903D+01-0.344810D+01 0.602284D+01 0.637768D+01 3 0.345402D+01-0.344810D+01-0.885236D+01-0.433733D+01-0.357353D+01 66 67 68 69 70 1-0.433733D+01 0.637830D+01 0.602142D+01-0.357408D+01-0.507613D+01 2-0.357353D+01 0.602142D+01 0.997917D+01-0.433727D+01-0.320265D+01 3 0.478028D+01-0.357408D+01-0.433727D+01 0.477121D+01 0.345337D+01 71 72 73 74 75 1-0.320265D+01 0.345337D+01-0.997444D+01 0.602179D+01-0.433633D+01 2-0.507849D+01 0.344778D+01 0.602179D+01-0.637669D+01 0.357352D+01 3 0.344778D+01-0.885844D+01-0.433633D+01 0.357352D+01-0.478117D+01 76 77 78 79 80 1 0.637721D+01-0.602030D+01 0.357423D+01-0.507645D+01 0.320247D+01 2-0.602030D+01 0.997692D+01-0.433672D+01 0.320247D+01-0.507906D+01 3 0.357423D+01-0.433672D+01 0.477282D+01-0.345383D+01 0.344841D+01 81 82 83 84 85 1-0.345383D+01 0.114112D-03 0.256292D+01 0.770247D+00 0.305512D+01 2 0.344841D+01 0.256292D+01-0.284365D-04-0.199562D-03-0.188731D-04 3-0.885383D+01 0.770247D+00-0.199562D-03-0.119122D-02-0.987004D-04 86 87 88 89 90 1-0.188731D-04-0.987004D-04 0.187027D+01 0.535608D-04-0.579275D-03 2 0.201216D+02 0.791249D+01 0.535608D-04 0.828748D+01 0.487957D+01 3 0.791249D+01 0.676165D+01-0.579275D-03 0.487957D+01 0.887801D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1 0.140227D-02 0.611434D-03-0.229613D+02 0.168421D-03 0.531642D-03 2 0.611434D-03 0.129086D-03 0.872136D-03 0.531642D-03 0.170132D-02 3-0.229613D+02 0.872136D-03 0.174179D-02 0.871602D-03-0.229678D+02 6 7 8 9 10 1 0.871602D-03-0.421572D+01 0.247964D-03 0.184726D-02-0.129080D-02 2-0.229678D+02 0.247964D-03-0.421685D+01 0.246872D-02-0.759591D-03 3 0.547988D-02 0.184726D-02 0.246872D-02-0.882833D+02 0.229785D+02 11 12 13 14 15 1-0.759591D-03 0.229785D+02-0.321788D-03-0.632054D-03 0.264907D-03 2-0.240330D-03 0.265225D-03-0.632054D-03-0.153866D-02 0.229613D+02 3 0.265225D-03-0.168710D-02 0.264907D-03 0.229613D+02-0.545793D-02 16 17 18 19 20 1 0.421406D+01 0.382192D-04-0.183249D-02 0.250304D+02-0.404742D-03 2 0.382192D-04 0.420908D+01-0.246429D-02-0.404742D-03 0.336997D+01 3-0.183249D-02-0.246429D-02 0.883076D+02 0.998037D+01-0.503651D-03 21 22 23 24 25 1 0.998037D+01-0.496577D-03 0.270927D+01-0.505980D-03 0.107524D+02 2-0.503651D-03 0.270927D+01 0.185593D-03 0.110355D+01-0.141092D-04 3 0.116609D+02-0.505980D-03 0.110355D+01 0.189682D-02 0.608113D+01 26 27 28 29 30 1-0.141092D-04 0.608113D+01-0.250280D+02-0.540211D-03 0.997925D+01 2 0.269759D+01 0.728604D-03-0.540211D-03-0.337001D+01 0.523312D-03 3 0.728604D-03 0.963936D+01 0.997925D+01 0.523312D-03-0.116575D+02 31 32 33 34 35 1-0.165476D-03-0.270806D+01 0.286353D-03 0.107509D+02 0.541991D-03 2-0.270806D+01-0.663306D-03 0.110345D+01 0.541991D-03 0.269762D+01 3 0.286353D-03 0.110345D+01-0.194377D-02-0.607841D+01-0.111788D-02 36 37 38 39 40 1-0.607841D+01-0.497297D-03-0.272583D+01 0.110310D+01-0.337916D+01 2-0.111788D-02-0.272583D+01 0.181605D-03 0.229119D-03-0.156280D-03 3 0.963717D+01 0.110310D+01 0.229119D-03-0.262562D-02 0.238338D-03 41 42 43 44 45 1-0.156280D-03 0.238338D-03 0.269225D+01 0.436501D-03-0.892048D-03 2-0.250949D+02 0.998945D+01 0.436501D-03 0.107583D+02-0.607361D+01 3 0.998945D+01-0.116181D+02-0.892048D-03-0.607361D+01 0.971404D+01 46 47 48 49 50 1-0.119570D+02-0.766183D+01-0.554837D+01-0.813213D+01-0.765862D+01 2-0.766183D+01-0.813120D+01-0.444556D+01-0.765862D+01-0.119591D+02 3-0.554837D+01-0.444556D+01-0.819948D+01-0.444533D+01-0.554728D+01 51 52 53 54 55 1-0.444533D+01-0.672221D+01-0.402760D+01-0.429056D+01 0.119516D+02 2-0.554728D+01-0.402760D+01-0.672694D+01-0.430250D+01-0.765908D+01 3-0.822849D+01-0.429056D+01-0.430250D+01-0.968635D+01-0.554798D+01 56 57 58 59 60 1-0.765908D+01-0.554798D+01-0.813058D+01 0.765606D+01 0.444447D+01 2 0.812957D+01 0.444482D+01 0.765606D+01-0.119539D+02-0.554618D+01 3 0.444482D+01 0.820201D+01 0.444447D+01-0.554618D+01-0.822985D+01 61 62 63 64 65 1-0.672184D+01 0.402642D+01 0.428982D+01 0.119554D+02 0.766141D+01 2 0.402642D+01-0.672618D+01-0.430188D+01 0.766141D+01 0.813211D+01 3 0.428982D+01-0.430188D+01-0.967610D+01-0.554744D+01-0.444516D+01 66 67 68 69 70 1-0.554744D+01 0.813270D+01 0.765857D+01-0.444463D+01-0.672092D+01 2-0.444516D+01 0.765857D+01 0.119588D+02-0.554678D+01-0.402652D+01 3 0.819589D+01-0.444463D+01-0.554678D+01 0.822383D+01 0.428784D+01 71 72 73 74 75 1-0.402652D+01 0.428784D+01-0.119523D+02 0.766013D+01-0.554707D+01 2-0.672587D+01 0.430020D+01 0.766013D+01-0.813050D+01 0.444500D+01 3 0.430020D+01-0.968591D+01-0.554707D+01 0.444500D+01-0.820068D+01 76 77 78 79 80 1 0.813102D+01-0.765696D+01 0.444459D+01-0.672106D+01 0.402642D+01 2-0.765696D+01 0.119561D+02-0.554740D+01 0.402642D+01-0.672672D+01 3 0.444459D+01-0.554740D+01 0.822966D+01-0.428986D+01 0.430223D+01 81 82 83 84 85 1-0.428986D+01 0.132743D-03 0.272629D+01 0.110322D+01 0.337897D+01 2 0.430223D+01 0.272629D+01-0.145611D-04-0.482113D-03 0.870079D-05 3-0.967863D+01 0.110322D+01-0.482113D-03 0.144868D-02-0.251300D-03 86 87 88 89 90 1 0.870079D-05-0.251300D-03 0.269240D+01 0.340861D-04 0.937913D-03 2 0.250933D+02 0.999015D+01 0.340861D-04 0.107600D+02 0.607595D+01 3 0.999015D+01 0.116230D+02 0.937913D-03 0.607595D+01 0.971266D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1 0.206307D-02 0.905061D-03-0.305115D+02 0.180891D-03 0.908933D-03 2 0.905061D-03 0.289605D-03 0.896449D-03 0.908933D-03 0.212410D-02 3-0.305115D+02 0.896449D-03 0.331480D-02 0.899515D-03-0.305060D+02 6 7 8 9 10 1 0.899515D-03-0.442940D+01 0.268026D-03 0.356849D-02-0.204181D-02 2-0.305060D+02 0.268026D-03-0.443027D+01 0.409965D-02-0.942282D-03 3 0.884789D-02 0.356849D-02 0.409965D-02-0.142297D+03 0.305550D+02 11 12 13 14 15 1-0.942282D-03 0.305550D+02-0.235831D-03-0.857372D-03-0.431543D-03 2-0.267300D-03-0.434782D-03-0.857372D-03-0.204055D-02 0.305373D+02 3-0.434782D-03-0.318976D-02-0.431543D-03 0.305373D+02-0.877761D-02 16 17 18 19 20 1 0.442428D+01 0.200563D-04-0.357716D-02 0.291210D+02-0.165883D-03 2 0.200563D-04 0.441871D+01-0.411102D-02-0.165883D-03 0.352449D+01 3-0.357716D-02-0.411102D-02 0.142252D+03 0.105034D+02-0.604669D-03 21 22 23 24 25 1 0.105034D+02-0.525150D-03 0.284844D+01-0.436263D-03 0.127065D+02 2-0.604669D-03 0.284844D+01 0.819555D-03 0.109252D+01 0.247744D-03 3 0.199059D+02-0.436263D-03 0.109252D+01 0.179543D-02 0.660440D+01 26 27 28 29 30 1 0.247744D-03 0.660440D+01-0.291168D+02-0.801639D-03 0.105026D+02 2 0.362474D+01 0.175152D-03-0.801639D-03-0.352470D+01 0.880538D-03 3 0.175152D-03 0.854741D+01 0.105026D+02 0.880538D-03-0.199002D+02 31 32 33 34 35 1-0.267480D-03-0.284661D+01 0.343600D-03 0.127042D+02 0.625607D-03 2-0.284661D+01-0.115813D-02 0.109239D+01 0.625607D-03 0.362479D+01 3 0.343600D-03 0.109239D+01-0.168519D-02-0.660123D+01-0.544244D-03 36 37 38 39 40 1-0.660123D+01-0.101325D-02-0.286564D+01 0.109625D+01-0.353985D+01 2-0.544244D-03-0.286564D+01 0.304677D-03 0.299260D-03-0.450700D-03 3 0.854485D+01 0.109625D+01 0.299260D-03-0.297723D-02 0.563669D-03 41 42 43 44 45 1-0.450700D-03 0.563669D-03 0.361361D+01 0.551862D-03-0.318229D-03 2-0.292001D+02 0.105146D+02 0.551862D-03 0.127121D+02-0.660038D+01 3 0.105146D+02-0.198626D+02-0.318229D-03-0.660038D+01 0.867758D+01 46 47 48 49 50 1-0.135507D+02-0.905484D+01-0.581356D+01-0.953823D+01-0.904901D+01 2-0.905484D+01-0.953721D+01-0.469432D+01-0.904901D+01-0.135588D+02 3-0.581356D+01-0.469432D+01-0.138245D+02-0.469381D+01-0.581411D+01 51 52 53 54 55 1-0.469381D+01-0.815892D+01-0.454114D+01-0.461422D+01 0.135437D+02 2-0.581411D+01-0.454114D+01-0.816666D+01-0.461886D+01-0.905122D+01 3-0.138544D+02-0.461422D+01-0.461886D+01-0.860706D+01-0.581332D+01 56 57 58 59 60 1-0.905122D+01-0.581332D+01-0.953594D+01 0.904571D+01 0.469350D+01 2 0.953453D+01 0.469373D+01 0.904571D+01-0.135520D+02-0.581273D+01 3 0.469373D+01 0.138266D+02 0.469350D+01-0.581273D+01-0.138545D+02 61 62 63 64 65 1-0.815873D+01 0.453946D+01 0.461299D+01 0.135485D+02 0.905374D+01 2 0.453946D+01-0.816607D+01-0.461778D+01 0.905374D+01 0.953807D+01 3 0.461299D+01-0.461778D+01-0.859002D+01-0.581301D+01-0.469434D+01 66 67 68 69 70 1-0.581301D+01 0.953893D+01 0.904870D+01-0.469353D+01-0.815739D+01 2-0.469434D+01 0.904870D+01 0.135578D+02-0.581394D+01-0.453986D+01 3 0.138192D+02-0.469353D+01-0.581394D+01 0.138471D+02 0.461103D+01 71 72 73 74 75 1-0.453986D+01 0.461103D+01-0.135453D+02 0.905283D+01-0.581198D+01 2-0.816511D+01 0.461609D+01 0.905283D+01-0.953580D+01 0.469434D+01 3 0.461609D+01-0.860753D+01-0.581198D+01 0.469434D+01-0.138250D+02 76 77 78 79 80 1 0.953640D+01-0.904709D+01 0.469324D+01-0.815796D+01 0.453965D+01 2-0.904709D+01 0.135550D+02-0.581437D+01 0.453965D+01-0.816655D+01 3 0.469324D+01-0.581437D+01 0.138546D+02-0.461304D+01 0.461809D+01 81 82 83 84 85 1-0.461304D+01 0.488321D-03 0.286613D+01 0.109646D+01 0.353955D+01 2 0.461809D+01 0.286613D+01 0.289344D-03-0.440244D-03 0.252723D-03 3-0.859378D+01 0.109646D+01-0.440244D-03 0.951883D-03-0.338505D-03 86 87 88 89 90 1 0.252723D-03-0.338505D-03 0.361406D+01 0.196778D-03 0.386753D-03 2 0.291984D+02 0.105148D+02 0.196778D-03 0.127143D+02 0.660322D+01 3 0.105148D+02 0.198696D+02 0.386753D-03 0.660322D+01 0.867480D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1 0.244645D-01 0.805798D-02-0.192222D+03 0.121862D-03 0.122926D-01 2 0.805798D-02-0.760669D-03-0.155533D-01 0.122926D-01 0.160651D-01 3-0.192222D+03-0.155533D-01-0.322036D-01-0.154546D-01-0.191943D+03 6 7 8 9 10 1-0.154546D-01-0.443202D+01 0.369842D-03 0.236966D+00-0.241410D-01 2-0.191943D+03 0.369842D-03-0.442644D+01 0.160960D+00-0.803846D-02 3 0.311869D+00 0.236966D+00 0.160960D+00-0.403405D+04 0.192125D+03 11 12 13 14 15 1-0.803846D-02 0.192125D+03-0.851516D-04-0.126433D-01-0.156788D-01 2 0.451173D-03-0.158122D-01-0.126433D-01-0.161035D-01 0.192377D+03 3-0.158122D-01 0.377845D-01-0.156788D-01 0.192377D+03-0.301426D+00 16 17 18 19 20 1 0.441047D+01-0.348316D-03-0.236133D+00 0.395786D+02 0.796502D-02 2-0.348316D-03 0.440212D+01-0.160548D+00 0.796502D-02 0.406573D+01 3-0.236133D+00-0.160548D+00 0.402653D+04-0.106066D+03-0.495162D-01 21 22 23 24 25 1-0.106066D+03 0.537094D-03 0.370783D+01-0.319573D-01 0.168641D+02 2-0.495162D-01 0.370783D+01 0.123652D-01-0.545662D+02 0.412794D-02 3 0.129802D+04-0.319573D-01-0.545662D+02-0.142602D+00-0.556272D+02 26 27 28 29 30 1 0.412794D-02-0.556272D+02-0.395433D+02 0.217531D-02-0.105861D+03 2 0.724374D+01-0.194486D+00 0.217531D-02-0.406467D+01 0.601286D-01 3-0.194486D+00 0.397491D+04-0.105861D+03 0.601286D-01-0.129751D+04 31 32 33 34 35 1-0.169045D-02-0.370040D+01-0.336823D-01 0.168440D+02-0.156803D-02 2-0.370040D+01-0.153721D-02-0.545488D+02-0.156803D-02 0.724175D+01 3-0.336823D-01-0.545488D+02 0.188318D+00 0.550202D+02-0.193072D+00 36 37 38 39 40 1 0.550202D+02 0.556194D-02-0.369749D+01-0.548527D+02-0.414066D+01 2-0.193072D+00-0.369749D+01-0.339376D-02-0.251905D-01 0.844032D-02 3 0.397428D+04-0.548527D+02-0.251905D-01 0.192366D+00 0.875022D-01 41 42 43 44 45 1 0.844032D-02 0.875022D-01 0.719537D+01-0.508445D-02-0.344166D+00 2-0.396618D+02-0.106861D+03-0.508445D-02 0.168426D+02 0.556423D+02 3-0.106861D+03-0.128799D+04-0.344166D+00 0.556423D+02 0.400046D+04 46 47 48 49 50 1-0.179924D+02-0.125649D+02 0.805604D+02-0.128546D+02-0.125401D+02 2-0.125649D+02-0.128408D+02 0.257235D+02-0.125401D+02-0.180628D+02 3 0.805604D+02 0.257235D+02-0.914987D+03 0.259849D+02 0.807333D+02 51 52 53 54 55 1 0.259849D+02-0.120270D+02-0.481068D+01 0.394865D+02 0.179564D+02 2 0.807333D+02-0.481068D+01-0.120429D+02 0.393780D+02-0.125625D+02 3-0.915674D+03 0.394865D+02 0.393780D+02-0.398784D+04 0.803284D+02 56 57 58 59 60 1-0.125625D+02 0.803284D+02-0.128346D+02 0.125235D+02-0.258249D+02 2 0.128337D+02-0.256694D+02 0.125235D+02-0.180599D+02 0.806278D+02 3-0.256694D+02 0.915629D+03-0.258249D+02 0.806278D+02-0.916407D+03 61 62 63 64 65 1-0.120133D+02 0.480196D+01-0.387902D+02 0.179634D+02 0.125550D+02 2 0.480196D+01-0.120471D+02 0.393678D+02 0.125550D+02 0.128378D+02 3-0.387902D+02 0.393678D+02-0.398374D+04 0.804137D+02 0.256301D+02 66 67 68 69 70 1 0.804137D+02 0.128433D+02 0.125232D+02 0.258633D+02-0.120091D+02 2 0.256301D+02 0.125232D+02 0.180516D+02 0.806322D+02-0.479944D+01 3 0.914684D+03 0.258633D+02 0.806322D+02 0.915408D+03-0.388529D+02 71 72 73 74 75 1-0.479944D+01-0.388529D+02-0.179855D+02 0.125567D+02 0.804602D+02 2-0.120340D+02-0.390424D+02 0.125567D+02-0.128279D+02-0.256021D+02 3-0.390424D+02-0.398724D+04 0.804602D+02-0.256021D+02-0.915933D+03 76 77 78 79 80 1 0.128478D+02-0.125368D+02-0.259413D+02-0.120284D+02 0.480364D+01 2-0.125368D+02 0.180420D+02 0.805618D+02 0.480364D+01-0.120369D+02 3-0.259413D+02 0.805618D+02 0.916529D+03 0.394500D+02-0.389583D+02 81 82 83 84 85 1 0.394500D+02 0.168938D-01 0.370300D+01-0.548594D+02 0.413987D+01 2-0.389583D+02 0.370300D+01-0.181065D-03-0.361464D-01 0.147073D-01 3-0.398399D+04-0.548594D+02-0.361464D-01-0.965304D-01-0.727627D-01 86 87 88 89 90 1 0.147073D-01-0.727627D-01 0.719619D+01 0.703998D-02-0.342915D+00 2 0.396802D+02-0.106985D+03 0.703998D-02 0.168570D+02-0.560004D+02 3-0.106985D+03 0.128808D+04-0.342915D+00-0.560004D+02 0.400075D+04 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1 0.132596D+01 0.136538D-01 0.867556D+04 0.169247D-03 0.703634D+00 2 0.136538D-01-0.144370D-01 0.402082D+02 0.703634D+00 0.487098D-01 3 0.867556D+04 0.402082D+02 0.156046D+04 0.413574D+02 0.931746D+04 6 7 8 9 10 1 0.413574D+02 0.204997D+03-0.289102D+01-0.120270D+03-0.128607D+01 2 0.931746D+04-0.289102D+01 0.156012D+03-0.148588D+02-0.283641D-01 3 0.199619D+04-0.120270D+03-0.148588D+02-0.929651D+06-0.857648D+04 11 12 13 14 15 1-0.283641D-01-0.857648D+04-0.156583D-01-0.722803D+00-0.376394D+02 2-0.139862D-02-0.382426D+02-0.722803D+00-0.348810D-01-0.928832D+04 3-0.382426D+02-0.161624D+04-0.376394D+02-0.928832D+04-0.199790D+04 16 17 18 19 20 1-0.208601D+03 0.287029D+01 0.121562D+03-0.613641D+03 0.188959D+01 2 0.287029D+01-0.157896D+03 0.150374D+02 0.188959D+01 0.240039D+03 3 0.121562D+03 0.150374D+02 0.934924D+06-0.310917D+05 0.154589D+03 21 22 23 24 25 1-0.310917D+05 0.112984D+02-0.783968D+03 0.213974D+03 0.664493D+03 2 0.154589D+03-0.783968D+03 0.100913D+02-0.113759D+05-0.489882D+01 3 0.840294D+06 0.213974D+03-0.113759D+05-0.431124D+03-0.218113D+05 26 27 28 29 30 1-0.489882D+01-0.218113D+05 0.604001D+03-0.195985D+01-0.315504D+05 2 0.690671D+02 0.168467D+03-0.195985D+01-0.240051D+03 0.211775D+03 3 0.168467D+03 0.305865D+07-0.315504D+05 0.211775D+03-0.814518D+06 31 32 33 34 35 1-0.113776D+02 0.782192D+03 0.721957D+02 0.671137D+03-0.478134D+01 2 0.782192D+03-0.101385D+02-0.117575D+05-0.478134D+01 0.691236D+02 3 0.721957D+02-0.117575D+05 0.607015D+04 0.219481D+05-0.145999D+03 36 37 38 39 40 1 0.219481D+05-0.132854D+02 0.782932D+03-0.134689D+05-0.325826D+03 2-0.145999D+03 0.782932D+03-0.102055D+02-0.562011D+02-0.315462D+01 3 0.303630D+07-0.134689D+05-0.562011D+02 0.106561D+05 0.218340D+03 41 42 43 44 45 1-0.315462D+01 0.218340D+03 0.767782D+02-0.277859D+01 0.887960D+02 2 0.469022D+03-0.276744D+05-0.277859D+01 0.518706D+03 0.189652D+05 3-0.276744D+05-0.801335D+06 0.887960D+02 0.189652D+05 0.311032D+07 46 47 48 49 50 1 0.723421D+03 0.288096D+03 0.220340D+05-0.525459D+03 0.289571D+03 2 0.288096D+03-0.414036D+03 0.808753D+04 0.289571D+03 0.570743D+03 3 0.220340D+05 0.808753D+04-0.599053D+06 0.854773D+04 0.194040D+05 51 52 53 54 55 1 0.854773D+04-0.364677D+03-0.251454D+03 0.151362D+05-0.726506D+03 2 0.194040D+05-0.251454D+03-0.289524D+03 0.134471D+05 0.289803D+03 3-0.561171D+06 0.151362D+05 0.134471D+05-0.309620D+07 0.225913D+05 56 57 58 59 60 1 0.289803D+03 0.225913D+05-0.518125D+03-0.288093D+03-0.869400D+04 2 0.405459D+03-0.857479D+04-0.288093D+03 0.579349D+03 0.196724D+05 3-0.857479D+04 0.580942D+06-0.869400D+04 0.196724D+05-0.558491D+06 61 62 63 64 65 1-0.378176D+03 0.262528D+03-0.156869D+05-0.716619D+03-0.286691D+03 2 0.262528D+03-0.297081D+03 0.135370D+05-0.286691D+03 0.414208D+03 3-0.156869D+05 0.135370D+05-0.307193D+07 0.225343D+05 0.817971D+04 66 67 68 69 70 1 0.225343D+05 0.528003D+03-0.286547D+03 0.843554D+04-0.369277D+03 2 0.817971D+04-0.286547D+03-0.570497D+03 0.196797D+05-0.253523D+03 3 0.576414D+06 0.843554D+04 0.196797D+05 0.548704D+06-0.153951D+05 71 72 73 74 75 1-0.253523D+03-0.153951D+05 0.733272D+03-0.291103D+03 0.222128D+05 2-0.289716D+03-0.132762D+05-0.291103D+03-0.405459D+03-0.833145D+04 3-0.132762D+05-0.307601D+07 0.222128D+05-0.833145D+04-0.599222D+06 76 77 78 79 80 1 0.515627D+03 0.290924D+03-0.893189D+04-0.373459D+03 0.260558D+03 2 0.290924D+03-0.579225D+03 0.196164D+05 0.260558D+03-0.297208D+03 3-0.893189D+04 0.196164D+05 0.555567D+06 0.153193D+05-0.136533D+05 81 82 83 84 85 1 0.153193D+05 0.932744D+01-0.782954D+03-0.133301D+05 0.325874D+03 2-0.136533D+05-0.782954D+03 0.100592D+02 0.326950D+03-0.904342D+00 3-0.308308D+07-0.133301D+05 0.326950D+03 0.453133D+04 0.134416D+03 86 87 88 89 90 1-0.904342D+00 0.134416D+03 0.768095D+02-0.562868D+01 0.399620D+03 2-0.469358D+03-0.275698D+05-0.562868D+01 0.518523D+03-0.190425D+05 3-0.275698D+05 0.811086D+06 0.399620D+03-0.190425D+05 0.311669D+07 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1-0.720366D+00 0.143642D+00-0.301457D+03 0.849676D+00-0.302294D+00 2 0.143642D+00-0.355455D+00 0.289309D+01-0.302294D+00 0.813938D+00 3-0.301457D+03 0.289309D+01-0.783308D-02 0.298487D+01-0.258204D+03 6 7 8 9 10 1 0.298487D+01 0.809083D+04-0.881572D+02-0.857106D-01 0.963481D+00 2-0.258204D+03-0.881572D+02 0.635515D+04-0.430191D+00-0.105946D+00 3 0.924394D-01-0.857106D-01-0.430191D+00-0.295803D+02 0.306349D+03 11 12 13 14 15 1-0.105946D+00 0.306349D+03-0.778398D+00 0.115955D+00-0.228568D+01 2 0.214105D+00-0.238212D+01 0.115955D+00-0.861288D+00 0.252123D+03 3-0.238212D+01 0.828133D-02-0.228568D+01 0.252123D+03-0.910116D-01 16 17 18 19 20 1-0.801459D+04 0.940209D+02 0.885150D-01 0.151054D+05-0.110149D+03 2 0.940209D+02-0.639429D+04 0.430594D+00-0.110149D+03 0.153573D+04 3 0.885150D-01 0.430594D+00 0.300673D+02-0.240954D+03 0.132343D+01 21 22 23 24 25 1-0.240954D+03-0.247166D+02 0.262447D+04-0.142134D+01-0.110452D+04 2 0.132343D+01 0.262447D+04-0.385998D+02 0.989773D+02 0.109092D+02 3 0.112485D+03-0.142134D+01 0.989773D+02-0.117265D+00 0.243104D+03 26 27 28 29 30 1 0.109092D+02 0.243104D+03-0.151091D+05 0.109932D+03-0.241035D+03 2-0.517130D+03-0.155132D+01 0.109932D+03-0.153587D+04 0.151471D+01 3-0.155132D+01-0.104899D+03-0.241035D+03 0.151471D+01-0.112582D+03 31 32 33 34 35 1 0.246172D+02-0.262496D+04-0.112456D+01-0.110365D+04 0.108752D+02 2-0.262496D+04 0.384366D+02 0.989689D+02 0.108752D+02-0.517568D+03 3-0.112456D+01 0.989689D+02 0.630297D-01-0.243186D+03 0.163168D+01 36 37 38 39 40 1-0.243186D+03 0.469241D+02-0.279522D+04 0.109788D+03-0.212891D+04 2 0.163168D+01-0.279522D+04 0.254781D+02-0.117512D+01 0.105685D+03 3-0.104829D+03 0.109788D+03-0.117512D+01 0.563113D-01 0.141278D+01 41 42 43 44 45 1 0.105685D+03 0.141278D+01-0.692277D+03 0.104841D+02 0.147276D+01 2-0.122924D+05-0.219631D+03 0.104841D+02-0.828584D+03-0.212352D+03 3-0.219631D+03-0.110976D+03 0.147276D+01-0.212352D+03-0.103675D+03 46 47 48 49 50 1-0.830845D+04-0.403040D+04 0.637596D+02-0.398712D+04-0.414592D+04 2-0.403040D+04-0.303146D+04 0.155211D+03-0.414592D+04-0.645969D+04 3 0.637596D+02 0.155211D+03-0.791975D+02 0.179804D+03 0.616989D+02 51 52 53 54 55 1 0.179804D+03 0.876818D+03 0.166238D+03-0.170618D+03 0.838070D+04 2 0.616989D+02 0.166238D+03 0.680211D+03-0.149992D+03-0.416441D+04 3-0.781007D+02-0.170618D+03-0.149992D+03 0.104179D+03 0.654257D+02 56 57 58 59 60 1-0.416441D+04 0.654257D+02-0.409189D+04 0.427451D+04-0.180417D+03 2 0.312352D+04-0.155706D+03 0.427451D+04-0.653194D+04 0.634444D+02 3-0.155706D+03 0.794055D+02-0.180417D+03 0.634444D+02-0.782424D+02 61 62 63 64 65 1 0.882851D+03-0.190144D+03 0.173141D+03 0.830993D+04 0.403122D+04 2-0.190144D+03 0.685383D+03-0.152297D+03 0.403122D+04 0.303153D+04 3 0.173141D+03-0.152297D+03 0.104265D+03 0.633125D+02 0.154770D+03 66 67 68 69 70 1 0.633125D+02 0.398744D+04 0.414678D+04 0.179311D+03 0.876260D+03 2 0.154770D+03 0.414678D+04 0.645984D+04 0.608801D+02 0.165926D+03 3 0.792276D+02 0.179311D+03 0.608801D+02 0.781136D+02 0.170783D+03 71 72 73 74 75 1 0.165926D+03 0.170783D+03-0.837796D+04 0.416381D+04 0.648177D+02 2 0.679640D+03 0.149863D+03 0.416381D+04-0.312283D+04-0.155272D+03 3 0.149863D+03 0.104044D+03 0.648177D+02-0.155272D+03-0.792707D+02 76 77 78 79 80 1 0.409051D+04-0.427378D+04-0.179785D+03 0.882352D+03-0.190781D+03 2-0.427378D+04 0.653149D+04 0.626228D+02-0.190781D+03 0.685293D+03 3-0.179785D+03 0.626228D+02 0.782260D+02-0.173010D+03 0.152289D+03 81 82 83 84 85 1-0.173010D+03-0.476947D+02 0.279518D+04 0.109482D+03 0.213000D+04 2 0.152289D+03 0.279518D+04-0.259493D+02-0.117293D+01-0.106592D+03 3 0.104229D+03 0.109482D+03-0.117293D+01-0.125121D+00 0.152316D+01 86 87 88 89 90 1-0.106592D+03 0.152316D+01-0.693226D+03 0.107249D+02-0.169161D+01 2 0.122929D+05-0.221251D+03 0.107249D+02-0.828995D+03 0.212409D+03 3-0.221251D+03 0.111032D+03-0.169161D+01 0.212409D+03-0.103795D+03 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1 0.229734D+02-0.443988D+01 0.153800D+05 0.217425D+00 0.134038D+02 2-0.443988D+01-0.360752D+00 0.169612D+02 0.134038D+02-0.101351D+02 3 0.153800D+05 0.169612D+02 0.103153D+02 0.168755D+02 0.157195D+05 6 7 8 9 10 1 0.168755D+02 0.221556D+05 0.420122D+02-0.248714D+02-0.243063D+02 2 0.157195D+05 0.420122D+02 0.231935D+05 0.141915D+02 0.501470D+01 3 0.734131D+00-0.248714D+02 0.141915D+02-0.400059D+05-0.153825D+05 11 12 13 14 15 1 0.501470D+01-0.153825D+05 0.380345D+00-0.119125D+02-0.155284D+02 2 0.195723D+01-0.154279D+02-0.119125D+02 0.964871D+01-0.157507D+05 3-0.154279D+02-0.102818D+02-0.155284D+02-0.157507D+05-0.661343D+00 16 17 18 19 20 1-0.221602D+05-0.471139D+02 0.249765D+02 0.557380D+05 0.612393D+02 2-0.471139D+02-0.231021D+05-0.141757D+02 0.612393D+02 0.117994D+05 3 0.249765D+02-0.141757D+02 0.400543D+05 0.186678D+05 0.916604D+01 21 22 23 24 25 1 0.186678D+05-0.109411D+02-0.253271D+04-0.149440D+02 0.494233D+05 2 0.916604D+01-0.253271D+04 0.376873D+01-0.115287D+05 0.564855D+02 3 0.283290D+05-0.149440D+02-0.115287D+05-0.456351D+01-0.784792D+04 26 27 28 29 30 1 0.564855D+02-0.784792D+04-0.556712D+05-0.771225D+02 0.185991D+05 2 0.539152D+03 0.857423D+01-0.771225D+02-0.117975D+05 0.322772D+02 3 0.857423D+01-0.451142D+05 0.185991D+05 0.322772D+02-0.283110D+05 31 32 33 34 35 1 0.684343D+01 0.251871D+04-0.138300D+02 0.494420D+05 0.513264D+02 2 0.251871D+04 0.131284D+02-0.115245D+05 0.513264D+02 0.534495D+03 3-0.138300D+02-0.115245D+05 0.744065D+01 0.780582D+04 0.240083D+02 36 37 38 39 40 1 0.780582D+04-0.123747D+02 0.252490D+04-0.112397D+05-0.112601D+05 2 0.240083D+02 0.252490D+04 0.843790D+01-0.120473D+02-0.556859D+02 3-0.451046D+05-0.112397D+05-0.120473D+02-0.684786D+00-0.287238D+01 41 42 43 44 45 1-0.556859D+02-0.287238D+01 0.583279D+03 0.610072D+02-0.260742D+02 2-0.583604D+05 0.190899D+05 0.610072D+02 0.517942D+05 0.803727D+04 3 0.190899D+05-0.281968D+05-0.260742D+02 0.803727D+04-0.450318D+05 46 47 48 49 50 1-0.219635D+05-0.161304D+05-0.372980D+04-0.254967D+05-0.160850D+05 2-0.161304D+05-0.266324D+05-0.153066D+05-0.160850D+05-0.229362D+05 3-0.372980D+04-0.153066D+05-0.200338D+05-0.149571D+05-0.377710D+04 51 52 53 54 55 1-0.149571D+05-0.250578D+05-0.250696D+05 0.559805D+04 0.218795D+05 2-0.377710D+04-0.250696D+05-0.262562D+05 0.566976D+04-0.160018D+05 3-0.199647D+05 0.559805D+04 0.566976D+04 0.450571D+05-0.365771D+04 56 57 58 59 60 1-0.160018D+05-0.365771D+04-0.253823D+05 0.159734D+05 0.149059D+05 2 0.265624D+05 0.152920D+05 0.159734D+05-0.228628D+05-0.373555D+04 3 0.152920D+05 0.200415D+05 0.149059D+05-0.373555D+04-0.199596D+05 61 62 63 64 65 1-0.249597D+05 0.249713D+05-0.552988D+04 0.219433D+05 0.161080D+05 2 0.249713D+05-0.261401D+05 0.566954D+04 0.161080D+05 0.266549D+05 3-0.552988D+04 0.566954D+04 0.450588D+05-0.369318D+04-0.153159D+05 66 67 68 69 70 1-0.369318D+04 0.254507D+05 0.160889D+05-0.149142D+05-0.250677D+05 2-0.153159D+05 0.160889D+05 0.229379D+05-0.378779D+04-0.250728D+05 3 0.200336D+05-0.149142D+05-0.378779D+04 0.199480D+05-0.554186D+04 71 72 73 74 75 1-0.250728D+05-0.554186D+04-0.218923D+05 0.160286D+05-0.369718D+04 2-0.262426D+05-0.571402D+04 0.160286D+05-0.265871D+05 0.153164D+05 3-0.571402D+04 0.450511D+05-0.369718D+04 0.153164D+05-0.200459D+05 76 77 78 79 80 1 0.254299D+05-0.159945D+05 0.149513D+05-0.249437D+05 0.249578D+05 2-0.159945D+05 0.228730D+05-0.376193D+04 0.249578D+05-0.261321D+05 3 0.149513D+05-0.376193D+04 0.199738D+05 0.558332D+04-0.568757D+04 81 82 83 84 85 1 0.558332D+04-0.200632D+02-0.251399D+04-0.112410D+05 0.112620D+05 2-0.568757D+04-0.251399D+04-0.978670D+01-0.167514D+02 0.854684D+02 3 0.450663D+05-0.112410D+05-0.167514D+02-0.127994D+02 0.443973D+02 86 87 88 89 90 1 0.854684D+02 0.443973D+02 0.585491D+03 0.496699D+02-0.415649D+02 2 0.583322D+05 0.190630D+05 0.496699D+02 0.518115D+05-0.800758D+04 3 0.190630D+05 0.281962D+05-0.415649D+02-0.800758D+04-0.450308D+05 Leave Link 106 at Thu Aug 7 23:59:57 2008, MaxMem= 1009254400 cpu: 7.9 (Enter /share/apps//g03/l716.exe) Dipole =-7.38436223D-07 1.55204995D-06-9.27555572D-04 Polarizability= 3.48583094D+02 7.58010229D-03 3.48729179D+02 3.87070592D-05-4.38986908D-03 5.63940259D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0001 0.0001 3.1776 3.1870 6.3685 Low frequencies --- 22.1031 23.5855 26.1838 Diagonal vibrational polarizability: 8.7126882 8.7375148 7.9360817 Diagonal vibrational hyperpolarizability: 0.0925006 -0.0532359 -11.7893491 Incident light (cm**-1): 0.00 12738.85 15873.02 19455.25 27027.03 Incident light (cm**-1): 30769.23 33898.31 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 22.1031 23.5855 26.1830 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0308 0.0350 0.0432 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 3.5266 3.5508 5.0890 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 3.5266 3.5508 5.0890 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 5.7393 5.7780 9.8462 Dep-P Fr= 2-- 0.7500 0.7500 0.7500 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 8.0953 8.1476 17.2126 Dep-P Fr= 3-- 0.7500 0.7500 0.7500 Dep-U Fr= 3-- 0.8571 0.8571 0.8571 RamAct Fr= 4-- 16.2072 17.2148 780.3413 Dep-P Fr= 4-- 0.7494 0.7213 0.7500 Dep-U Fr= 4-- 0.8568 0.8381 0.8571 RamAct Fr= 5--213591.9679 *********** *********** Dep-P Fr= 5-- 0.3549 0.3376 0.7278 Dep-U Fr= 5-- 0.5239 0.5048 0.8425 RamAct Fr= 6--*********** *********** 4147.5306 Dep-P Fr= 6-- 0.7499 0.7387 0.7500 Dep-U Fr= 6-- 0.8571 0.8497 0.8571 RamAct Fr= 7--*********** *********** *********** Dep-P Fr= 7-- 0.7500 0.7496 0.7500 Dep-U Fr= 7-- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.53 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.51 0.00 3 47 0.00 0.02 0.00 0.49 0.00 -0.10 -0.01 -0.18 0.02 4 47 0.00 -0.02 0.00 -0.49 0.00 -0.10 -0.01 -0.18 -0.02 5 47 -0.02 0.00 0.00 0.00 0.49 0.10 -0.01 -0.10 -0.27 6 47 0.35 0.35 -0.10 0.01 -0.01 0.00 -0.02 0.14 -0.20 7 47 0.35 -0.35 0.10 -0.01 -0.01 0.00 0.05 0.15 -0.17 8 47 -0.35 -0.35 -0.10 -0.01 0.01 0.00 -0.02 0.14 0.20 9 47 -0.35 0.35 0.10 0.01 0.01 0.00 0.05 0.15 0.17 10 47 0.02 0.00 0.00 0.00 -0.49 0.10 -0.01 -0.11 0.27 4 5 6 A A A Frequencies -- 26.5943 56.5568 56.6172 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0445 0.2015 0.2019 IR Inten -- 0.0004 0.7043 0.7016 Raman Activ -- 5.1002 0.0039 0.0057 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 5.1002 0.0039 0.0057 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 9.8558 0.0067 0.0102 Dep-P Fr= 2-- 0.7500 0.7500 0.7500 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 17.2336 0.0100 0.0150 Dep-P Fr= 3-- 0.7500 0.7500 0.7500 Dep-U Fr= 3-- 0.8571 0.8571 0.8571 RamAct Fr= 4-- 779.1495 0.0045 0.0005 Dep-P Fr= 4-- 0.7500 0.7480 0.7274 Dep-U Fr= 4-- 0.8571 0.8559 0.8422 RamAct Fr= 5--*********** 18713.9339 34577.3653 Dep-P Fr= 5-- 0.7491 0.7429 0.7031 Dep-U Fr= 5-- 0.8566 0.8525 0.8257 RamAct Fr= 6-- 5530.7156 0.1356 3.8401 Dep-P Fr= 6-- 0.7500 0.7376 0.7500 Dep-U Fr= 6-- 0.8571 0.8490 0.8571 RamAct Fr= 7--*********** 789.4257 1158.2987 Dep-P Fr= 7-- 0.7500 0.7500 0.7500 Dep-U Fr= 7-- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 -0.53 0.04 0.00 0.05 0.60 0.00 0.59 -0.05 0.00 2 47 0.51 -0.04 0.00 0.05 0.61 0.00 0.61 -0.05 0.00 3 47 -0.10 0.01 0.27 -0.01 -0.22 -0.01 -0.08 0.02 -0.10 4 47 -0.10 0.01 -0.27 -0.01 -0.22 0.01 -0.08 0.02 0.10 5 47 -0.18 0.01 0.02 -0.02 -0.08 0.10 -0.22 0.01 -0.01 6 47 0.15 -0.05 -0.17 0.05 -0.15 -0.09 -0.16 0.07 -0.08 7 47 0.14 0.02 0.20 -0.08 -0.16 -0.08 -0.15 -0.05 0.09 8 47 0.15 -0.05 0.17 0.05 -0.15 0.09 -0.16 0.08 0.08 9 47 0.14 0.03 -0.20 -0.07 -0.16 0.08 -0.15 -0.05 -0.09 10 47 -0.18 0.01 -0.02 -0.02 -0.08 -0.10 -0.22 0.01 0.01 7 8 9 A A A Frequencies -- 59.5682 66.4764 66.5552 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.2235 0.2783 0.2790 IR Inten -- 0.0000 0.0002 0.0002 Raman Activ -- 0.0000 4.1403 4.1510 Depolar (P) -- 0.6781 0.7500 0.7500 Depolar (U) -- 0.8082 0.8571 0.8571 RamAct Fr= 1-- 0.0000 4.1403 4.1510 Dep-P Fr= 1-- 0.6781 0.7500 0.7500 Dep-U Fr= 1-- 0.8082 0.8571 0.8571 RamAct Fr= 2-- 0.0000 6.5032 6.5261 Dep-P Fr= 2-- 0.5740 0.7500 0.7500 Dep-U Fr= 2-- 0.7294 0.8571 0.8571 RamAct Fr= 3-- 0.0000 7.0269 7.0541 Dep-P Fr= 3-- 0.5202 0.7500 0.7500 Dep-U Fr= 3-- 0.6843 0.8571 0.8571 RamAct Fr= 4-- 0.0005 1120.6808 1127.7263 Dep-P Fr= 4-- 0.3475 0.7500 0.7500 Dep-U Fr= 4-- 0.5157 0.8571 0.8571 RamAct Fr= 5-- 98.5489 *********** *********** Dep-P Fr= 5-- 0.3333 0.6890 0.7363 Dep-U Fr= 5-- 0.5000 0.8159 0.8481 RamAct Fr= 6-- 874.1160 7.9101 1.7636 Dep-P Fr= 6-- 0.7490 0.6905 0.7204 Dep-U Fr= 6-- 0.8565 0.8169 0.8374 RamAct Fr= 7-- 151.2238 *********** *********** Dep-P Fr= 7-- 0.7498 0.7500 0.7500 Dep-U Fr= 7-- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 2 47 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 3 47 0.00 0.35 0.00 0.35 -0.01 0.30 -0.01 -0.20 -0.01 4 47 0.00 -0.35 0.00 0.35 -0.01 -0.30 -0.01 -0.20 0.01 5 47 0.35 0.00 0.00 0.20 -0.01 0.01 -0.01 -0.35 0.30 6 47 -0.25 0.25 0.00 -0.27 -0.07 -0.21 0.09 0.27 0.22 7 47 -0.25 -0.25 0.00 -0.27 0.09 0.22 -0.07 0.27 0.21 8 47 0.25 -0.25 0.00 -0.27 -0.07 0.21 0.09 0.27 -0.22 9 47 0.25 0.25 0.00 -0.27 0.09 -0.22 -0.07 0.27 -0.20 10 47 -0.35 0.00 0.00 0.20 -0.01 -0.01 -0.01 -0.35 -0.30 10 11 12 A A A Frequencies -- 71.4842 72.1025 74.0162 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.3219 0.3275 0.3451 IR Inten -- 0.0000 0.0000 0.0012 Raman Activ -- 1.9209 1.9089 35.1252 Depolar (P) -- 0.7500 0.7498 0.4016 Depolar (U) -- 0.8571 0.8570 0.5731 RamAct Fr= 1-- 1.9209 1.9089 35.1252 Dep-P Fr= 1-- 0.7500 0.7498 0.4016 Dep-U Fr= 1-- 0.8571 0.8570 0.5731 RamAct Fr= 2-- 2.9120 2.8931 90.8089 Dep-P Fr= 2-- 0.7500 0.7496 0.3854 Dep-U Fr= 2-- 0.8571 0.8569 0.5564 RamAct Fr= 3-- 3.7500 3.7269 214.9773 Dep-P Fr= 3-- 0.7500 0.7492 0.3727 Dep-U Fr= 3-- 0.8571 0.8566 0.5431 RamAct Fr= 4-- 5.5434 6.4718 451439.2018 Dep-P Fr= 4-- 0.7362 0.6615 0.3346 Dep-U Fr= 4-- 0.8481 0.7962 0.5014 RamAct Fr= 5-- 51434.9649 *********** *********** Dep-P Fr= 5-- 0.3379 0.3325 0.3332 Dep-U Fr= 5-- 0.5051 0.4991 0.4999 RamAct Fr= 6--245186.7956 246561.1577 *********** Dep-P Fr= 6-- 0.7499 0.7425 0.1262 Dep-U Fr= 6-- 0.8571 0.8522 0.2241 RamAct Fr= 7--*********** *********** *********** Dep-P Fr= 7-- 0.7500 0.7490 0.0120 Dep-U Fr= 7-- 0.8571 0.8565 0.0237 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 2 47 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.62 3 47 0.00 -0.17 0.00 0.10 0.00 0.46 0.15 0.00 -0.11 4 47 0.00 0.17 0.00 -0.10 0.00 0.46 -0.15 0.00 -0.11 5 47 0.17 0.00 0.00 0.00 0.10 -0.46 0.00 -0.15 -0.12 6 47 0.07 0.07 0.46 -0.12 0.12 0.00 -0.10 -0.10 0.12 7 47 0.07 -0.07 -0.46 0.12 0.12 0.00 0.10 -0.10 0.12 8 47 -0.07 -0.07 0.46 0.12 -0.12 0.00 0.10 0.10 0.12 9 47 -0.07 0.07 -0.46 -0.12 -0.12 0.00 -0.10 0.10 0.12 10 47 -0.17 0.00 0.00 0.00 -0.10 -0.46 0.00 0.15 -0.12 13 14 15 A A A Frequencies -- 87.2807 96.6480 96.7381 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.4798 0.5883 0.5894 IR Inten -- 1.4521 0.6502 0.6544 Raman Activ -- 0.0248 0.0000 0.0000 Depolar (P) -- 0.3414 0.7500 0.7500 Depolar (U) -- 0.5090 0.8571 0.8571 RamAct Fr= 1-- 0.0248 0.0000 0.0000 Dep-P Fr= 1-- 0.3414 0.7500 0.7500 Dep-U Fr= 1-- 0.5090 0.8571 0.8571 RamAct Fr= 2-- 0.0608 0.0000 0.0001 Dep-P Fr= 2-- 0.3353 0.7500 0.7500 Dep-U Fr= 2-- 0.5022 0.8571 0.8571 RamAct Fr= 3-- 0.1540 0.0001 0.0004 Dep-P Fr= 3-- 0.3323 0.7500 0.7500 Dep-U Fr= 3-- 0.4989 0.8571 0.8571 RamAct Fr= 4-- 517.9648 0.0379 0.0247 Dep-P Fr= 4-- 0.3332 0.7461 0.7496 Dep-U Fr= 4-- 0.4999 0.8546 0.8569 RamAct Fr= 5--*********** 547.0989 913.5366 Dep-P Fr= 5-- 0.3332 0.5648 0.6514 Dep-U Fr= 5-- 0.4999 0.7219 0.7889 RamAct Fr= 6-- 5178.5620 1.9335 1.3498 Dep-P Fr= 6-- 0.1754 0.7487 0.7499 Dep-U Fr= 6-- 0.2985 0.8563 0.8570 RamAct Fr= 7-- 31785.8850 8299.8820 9166.2457 Dep-P Fr= 7-- 0.0531 0.7500 0.7500 Dep-U Fr= 7-- 0.1009 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.56 -0.01 -0.18 0.00 -0.18 0.01 0.00 2 47 0.00 0.00 0.53 -0.01 -0.18 0.00 -0.19 0.01 0.00 3 47 -0.17 0.00 -0.14 0.02 -0.19 -0.02 0.28 0.01 -0.35 4 47 0.17 0.00 -0.14 0.02 -0.19 0.02 0.28 0.01 0.35 5 47 0.00 0.17 -0.14 -0.01 0.28 0.35 -0.19 -0.02 -0.02 6 47 -0.13 -0.13 -0.13 0.23 0.06 -0.26 0.03 0.22 -0.23 7 47 0.13 -0.13 -0.13 -0.22 0.03 -0.23 0.06 -0.23 0.26 8 47 0.13 0.13 -0.13 0.23 0.06 0.26 0.03 0.22 0.23 9 47 -0.13 0.13 -0.13 -0.22 0.03 0.23 0.06 -0.23 -0.26 10 47 0.00 -0.17 -0.14 -0.01 0.28 -0.35 -0.19 -0.02 0.02 16 17 18 A A A Frequencies -- 109.5166 109.5522 118.3563 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.7555 0.7559 0.8823 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.3518 0.3572 0.0550 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 0.3518 0.3572 0.0550 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 0.4891 0.4946 0.0317 Dep-P Fr= 2-- 0.7500 0.7500 0.7499 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 0.4395 0.4471 0.0215 Dep-P Fr= 3-- 0.7499 0.7500 0.7496 Dep-U Fr= 3-- 0.8571 0.8571 0.8569 RamAct Fr= 4-- 22.0084 22.1776 0.0921 Dep-P Fr= 4-- 0.7499 0.7499 0.6498 Dep-U Fr= 4-- 0.8571 0.8570 0.7878 RamAct Fr= 5--712515.3179 756362.0375 783433.1154 Dep-P Fr= 5-- 0.7360 0.7459 0.3535 Dep-U Fr= 5-- 0.8480 0.8545 0.5224 RamAct Fr= 6-- 5277.9429 4088.2997 344334.7123 Dep-P Fr= 6-- 0.7500 0.7500 0.7498 Dep-U Fr= 6-- 0.8571 0.8571 0.8570 RamAct Fr= 7--*********** *********** *********** Dep-P Fr= 7-- 0.7500 0.7500 0.7500 Dep-U Fr= 7-- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 2 47 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 3 47 0.30 -0.01 -0.09 0.00 0.39 0.00 0.00 0.47 0.00 4 47 0.30 -0.01 0.09 0.00 0.39 0.00 0.00 -0.47 0.00 5 47 -0.39 0.00 0.00 -0.01 -0.30 -0.09 -0.47 0.00 0.00 6 47 0.04 -0.34 0.08 0.34 -0.05 -0.07 0.01 0.01 0.17 7 47 0.05 0.34 -0.07 -0.34 -0.04 -0.08 0.01 -0.01 -0.17 8 47 0.04 -0.34 -0.08 0.34 -0.05 0.07 -0.01 -0.01 0.17 9 47 0.05 0.34 0.07 -0.34 -0.04 0.08 -0.01 0.01 -0.17 10 47 -0.39 0.00 0.00 -0.01 -0.30 0.09 0.47 0.00 0.00 19 20 21 A A A Frequencies -- 119.0178 128.3490 128.9482 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.8922 1.0376 1.0473 IR Inten -- 0.0000 1.6909 0.0233 Raman Activ -- 0.0508 0.4112 27.9377 Depolar (P) -- 0.7484 0.0282 0.0346 Depolar (U) -- 0.8561 0.0548 0.0668 RamAct Fr= 1-- 0.0508 0.4112 27.9377 Dep-P Fr= 1-- 0.7484 0.0282 0.0346 Dep-U Fr= 1-- 0.8561 0.0548 0.0668 RamAct Fr= 2-- 0.0282 1.0410 72.9710 Dep-P Fr= 2-- 0.7374 0.0776 0.0885 Dep-U Fr= 2-- 0.8489 0.1440 0.1626 RamAct Fr= 3-- 0.0187 2.7317 190.6014 Dep-P Fr= 3-- 0.7051 0.1400 0.1500 Dep-U Fr= 3-- 0.8270 0.2456 0.2609 RamAct Fr= 4-- 1.6508 274.0156 8113.6900 Dep-P Fr= 4-- 0.3536 0.3053 0.2938 Dep-U Fr= 4-- 0.5225 0.4677 0.4541 RamAct Fr= 5--*********** *********** *********** Dep-P Fr= 5-- 0.3364 0.3320 0.3326 Dep-U Fr= 5-- 0.5035 0.4985 0.4992 RamAct Fr= 6--349773.1696 44990.7466 *********** Dep-P Fr= 6-- 0.7343 0.1165 0.1202 Dep-U Fr= 6-- 0.8468 0.2087 0.2146 RamAct Fr= 7--*********** *********** *********** Dep-P Fr= 7-- 0.7495 0.1275 0.1685 Dep-U Fr= 7-- 0.8568 0.2262 0.2884 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.40 2 47 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 -0.32 3 47 -0.02 0.00 -0.17 0.34 0.00 -0.09 -0.23 0.00 0.14 4 47 0.02 0.00 -0.17 -0.34 0.00 -0.09 0.23 0.00 0.14 5 47 0.00 -0.02 0.17 0.00 -0.34 -0.09 0.00 0.23 0.14 6 47 -0.33 0.33 0.00 0.19 0.19 -0.06 0.21 0.21 -0.16 7 47 0.33 0.33 0.00 -0.19 0.19 -0.06 -0.21 0.21 -0.16 8 47 0.33 -0.33 0.00 -0.19 -0.19 -0.06 -0.21 -0.21 -0.16 9 47 -0.33 -0.33 0.00 0.19 -0.19 -0.06 0.21 -0.21 -0.16 10 47 0.00 0.02 0.17 0.00 0.34 -0.09 0.00 -0.23 0.14 22 23 24 A A A Frequencies -- 135.3818 135.3932 142.2576 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 1.1544 1.1546 1.2747 IR Inten -- 0.6306 0.6325 0.0000 Raman Activ -- 0.0001 0.0001 25.3966 Depolar (P) -- 0.7500 0.7499 0.0013 Depolar (U) -- 0.8571 0.8571 0.0026 RamAct Fr= 1-- 0.0001 0.0001 25.3966 Dep-P Fr= 1-- 0.7500 0.7499 0.0013 Dep-U Fr= 1-- 0.8571 0.8571 0.0026 RamAct Fr= 2-- 0.0001 0.0001 39.7255 Dep-P Fr= 2-- 0.7500 0.7500 0.0025 Dep-U Fr= 2-- 0.8571 0.8571 0.0049 RamAct Fr= 3-- 0.0000 0.0000 53.4692 Dep-P Fr= 3-- 0.7493 0.7435 0.0042 Dep-U Fr= 3-- 0.8567 0.8529 0.0083 RamAct Fr= 4-- 0.0170 0.0030 *********** Dep-P Fr= 4-- 0.7495 0.6763 0.3272 Dep-U Fr= 4-- 0.8568 0.8069 0.4931 RamAct Fr= 5-- 2192.7763 2711.4729 *********** Dep-P Fr= 5-- 0.5162 0.7228 0.3333 Dep-U Fr= 5-- 0.6809 0.8391 0.4999 RamAct Fr= 6-- 2.7552 0.1186 *********** Dep-P Fr= 6-- 0.7500 0.7500 0.1317 Dep-U Fr= 6-- 0.8571 0.8571 0.2328 RamAct Fr= 7-- 6097.7683 4124.5659 *********** Dep-P Fr= 7-- 0.7500 0.7500 0.3882 Dep-U Fr= 7-- 0.8571 0.8571 0.5592 Atom AN X Y Z X Y Z X Y Z 1 47 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 2 47 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 3 47 -0.25 -0.04 -0.34 -0.03 0.25 -0.05 0.18 0.00 0.30 4 47 -0.25 -0.04 0.34 -0.03 0.25 0.05 -0.18 0.00 0.30 5 47 0.25 0.03 -0.05 0.03 -0.25 0.34 0.00 -0.18 0.30 6 47 0.04 -0.26 -0.20 -0.26 -0.03 -0.27 -0.13 -0.13 -0.30 7 47 -0.03 0.26 0.27 0.26 0.04 -0.20 0.13 -0.13 -0.30 8 47 0.04 -0.26 0.20 -0.26 -0.03 0.27 0.13 0.13 -0.30 9 47 -0.03 0.26 -0.27 0.26 0.04 0.20 -0.13 0.13 -0.30 10 47 0.25 0.03 0.05 0.03 -0.25 -0.34 0.00 0.18 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Molecular mass: 1069.05090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.00001 0.05390 0.99855 Y -0.00001 0.99855 -0.05390 Z 1.00000 0.00001 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00706 0.00444 0.00444 Rotational constants (GHZ): 0.14707 0.09248 0.09244 Zero-point vibrational energy 12137.8 (Joules/Mol) 2.90100 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.80 33.93 37.67 38.26 81.37 (Kelvin) 81.46 85.71 95.64 95.76 102.85 103.74 106.49 125.58 139.05 139.18 157.57 157.62 170.29 171.24 184.67 185.53 194.78 194.80 204.68 Zero-point correction= 0.004623 (Hartree/Particle) Thermal correction to Energy= 0.025868 Thermal correction to Enthalpy= 0.026812 Thermal correction to Gibbs Free Energy= -0.059119 Sum of electronic and zero-point Energies= -1458.042295 Sum of electronic and thermal Energies= -1458.021051 Sum of electronic and thermal Enthalpies= -1458.020106 Sum of electronic and thermal Free Energies= -1458.106037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.232 52.874 180.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.781 Rotational 0.889 2.981 36.790 Vibrational 14.455 46.912 97.285 Vibration 1 0.593 1.985 6.436 Vibration 2 0.593 1.985 6.307 Vibration 3 0.593 1.985 6.099 Vibration 4 0.593 1.984 6.069 Vibration 5 0.596 1.975 4.574 Vibration 6 0.596 1.975 4.572 Vibration 7 0.597 1.974 4.471 Vibration 8 0.598 1.970 4.255 Vibration 9 0.598 1.970 4.253 Vibration 10 0.598 1.968 4.112 Vibration 11 0.598 1.967 4.095 Vibration 12 0.599 1.966 4.044 Vibration 13 0.601 1.958 3.720 Vibration 14 0.603 1.952 3.521 Vibration 15 0.603 1.952 3.519 Vibration 16 0.606 1.942 3.277 Vibration 17 0.606 1.942 3.277 Vibration 18 0.609 1.934 3.127 Vibration 19 0.609 1.933 3.116 Vibration 20 0.611 1.925 2.971 Vibration 21 0.611 1.924 2.962 Vibration 22 0.613 1.918 2.868 Vibration 23 0.613 1.918 2.868 Vibration 24 0.616 1.911 2.773 Q Log10(Q) Ln(Q) Total Bot 0.155809D+28 27.192592 62.613256 Total V=0 0.208468D+30 29.319040 67.509585 Vib (Bot) 0.463317D+11 10.665879 24.559093 Vib (Bot) 1 0.937093D+01 0.971783 2.237613 Vib (Bot) 2 0.878136D+01 0.943562 2.172632 Vib (Bot) 3 0.790922D+01 0.898134 2.068029 Vib (Bot) 4 0.778672D+01 0.891355 2.052420 Vib (Bot) 5 0.365267D+01 0.562610 1.295458 Vib (Bot) 6 0.364874D+01 0.562143 1.294383 Vib (Bot) 7 0.346683D+01 0.539933 1.243242 Vib (Bot) 8 0.310394D+01 0.491914 1.132674 Vib (Bot) 9 0.310024D+01 0.491395 1.131479 Vib (Bot) 10 0.288457D+01 0.460080 1.059374 Vib (Bot) 11 0.285959D+01 0.456303 1.050677 Vib (Bot) 12 0.278490D+01 0.444809 1.024210 Vib (Bot) 13 0.235678D+01 0.372318 0.857295 Vib (Bot) 14 0.212481D+01 0.327320 0.753682 Vib (Bot) 15 0.212279D+01 0.326908 0.752733 Vib (Bot) 16 0.187033D+01 0.271919 0.626117 Vib (Bot) 17 0.186971D+01 0.271775 0.625785 Vib (Bot) 18 0.172728D+01 0.237363 0.546550 Vib (Bot) 19 0.171742D+01 0.234877 0.540825 Vib (Bot) 20 0.158902D+01 0.201130 0.463118 Vib (Bot) 21 0.158140D+01 0.199042 0.458312 Vib (Bot) 22 0.150378D+01 0.177185 0.407984 Vib (Bot) 23 0.150365D+01 0.177148 0.407897 Vib (Bot) 24 0.142847D+01 0.154872 0.356605 Vib (V=0) 0.619908D+13 12.792327 29.455422 Vib (V=0) 1 0.988426D+01 0.994944 2.290944 Vib (V=0) 2 0.929559D+01 0.968277 2.229540 Vib (V=0) 3 0.842501D+01 0.925570 2.131204 Vib (V=0) 4 0.830276D+01 0.919223 2.116588 Vib (V=0) 5 0.418673D+01 0.621875 1.431920 Vib (V=0) 6 0.418284D+01 0.621471 1.430991 Vib (V=0) 7 0.400270D+01 0.602353 1.386970 Vib (V=0) 8 0.364396D+01 0.561573 1.293070 Vib (V=0) 9 0.364030D+01 0.561137 1.292066 Vib (V=0) 10 0.342758D+01 0.534987 1.231854 Vib (V=0) 11 0.340297D+01 0.531858 1.224648 Vib (V=0) 12 0.332942D+01 0.522369 1.202799 Vib (V=0) 13 0.290923D+01 0.463778 1.067889 Vib (V=0) 14 0.268285D+01 0.428596 0.986878 Vib (V=0) 15 0.268088D+01 0.428278 0.986146 Vib (V=0) 16 0.243601D+01 0.386680 0.890363 Vib (V=0) 17 0.243541D+01 0.386573 0.890117 Vib (V=0) 18 0.229820D+01 0.361387 0.832124 Vib (V=0) 19 0.228873D+01 0.359594 0.827995 Vib (V=0) 20 0.216583D+01 0.335624 0.772803 Vib (V=0) 21 0.215856D+01 0.334165 0.769443 Vib (V=0) 22 0.208473D+01 0.319050 0.734639 Vib (V=0) 23 0.208460D+01 0.319024 0.734579 Vib (V=0) 24 0.201345D+01 0.303941 0.699850 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137389D+10 9.137953 21.040914 Rotational 0.244771D+08 7.388760 17.013249 Ag10RdFreq IR Spectrum 1 1 11 1 1 4 3 22 1 1 9 8 7 7 6 6 5 2 2 2 2 5 98 8 0 7 7 4 1 6 0 7 6 4 2 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Ag10RdFreq Raman Spectrum 1 1 11 1 1 4 3 22 1 1 9 8 7 7 6 6 5 2 2 2 2 5 98 8 0 7 7 4 1 6 0 7 6 4 2 X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000000000 2 47 0.000000000 0.000000000 0.000000000 3 47 0.000000000 0.000000000 0.000000000 4 47 0.000000000 0.000000000 0.000000000 5 47 0.000000000 0.000000000 0.000000000 6 47 0.000000000 0.000000000 0.000000000 7 47 0.000000000 0.000000000 0.000000000 8 47 0.000000000 0.000000000 0.000000000 9 47 0.000000000 0.000000000 0.000000000 10 47 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.671405D-02 2 -0.725473D-05 0.671038D-02 3 0.000000D+00 -0.381282D-05 0.333647D-01 4 0.512654D-02 0.000000D+00 0.000000D+00 0.711913D-02 5 0.000000D+00 0.513161D-02 0.000000D+00 0.000000D+00 0.703154D-02 6 0.000000D+00 0.000000D+00 -0.140664D-02 0.000000D+00 -0.336732D-05 7 -0.136583D-02 0.000000D+00 -0.234457D-03 -0.346685D-02 0.000000D+00 8 0.000000D+00 -0.112879D-02 0.000000D+00 0.000000D+00 -0.154350D-03 9 0.135705D-02 0.000000D+00 -0.501862D-03 0.227267D-02 0.000000D+00 10 -0.136571D-02 0.000000D+00 0.234532D-03 -0.346590D-02 0.000000D+00 11 0.000000D+00 -0.112883D-02 0.000000D+00 0.000000D+00 -0.154234D-03 12 -0.135663D-02 0.000000D+00 -0.501976D-03 -0.227280D-02 0.000000D+00 13 -0.113226D-02 0.000000D+00 0.000000D+00 -0.159528D-03 0.000000D+00 14 0.000000D+00 -0.137134D-02 0.237193D-03 0.000000D+00 -0.342320D-02 15 0.000000D+00 -0.135488D-02 -0.496551D-03 0.000000D+00 -0.222140D-02 16 -0.171004D-02 -0.165659D-02 0.502346D-02 -0.124869D-02 -0.119707D-03 17 -0.165841D-02 -0.170935D-02 0.502486D-02 -0.120891D-03 -0.125133D-02 18 0.156931D-02 0.156573D-02 -0.748636D-02 0.959126D-03 0.961015D-03 19 -0.171338D-02 0.166051D-02 -0.502904D-02 -0.124811D-02 0.119492D-03 20 0.166203D-02 -0.171303D-02 0.503078D-02 0.120741D-03 -0.125079D-02 21 -0.157434D-02 0.157129D-02 -0.749613D-02 -0.959241D-03 0.960951D-03 22 -0.170886D-02 -0.165533D-02 -0.502157D-02 -0.124873D-02 -0.119491D-03 23 -0.165716D-02 -0.170797D-02 -0.502309D-02 -0.120867D-03 -0.125158D-02 24 -0.156808D-02 -0.156448D-02 -0.748484D-02 -0.958585D-03 -0.960437D-03 25 -0.171261D-02 0.165908D-02 0.502759D-02 -0.124823D-02 0.119439D-03 26 0.166121D-02 -0.171147D-02 -0.502886D-02 0.120757D-03 -0.125106D-02 27 0.157335D-02 -0.156923D-02 -0.749367D-02 0.958926D-03 -0.960999D-03 28 -0.113191D-02 0.000000D+00 0.000000D+00 -0.159629D-03 0.000000D+00 29 0.000000D+00 -0.137120D-02 -0.237012D-03 0.000000D+00 -0.342660D-02 30 0.000000D+00 0.135559D-02 -0.496642D-03 0.000000D+00 0.222368D-02 6 7 8 9 10 6 0.328820D-01 7 0.720689D-02 0.302804D-01 8 0.000000D+00 0.250411D-05 0.299142D-01 9 -0.741355D-02 0.503651D-02 -0.217108D-05 0.319273D-01 10 -0.720658D-02 -0.167497D-02 0.000000D+00 0.153516D-02 0.302835D-01 11 0.000000D+00 0.000000D+00 0.133294D-03 0.000000D+00 0.000000D+00 12 -0.741420D-02 -0.153541D-02 0.000000D+00 0.528949D-03 -0.503488D-02 13 0.000000D+00 -0.109021D-01 -0.112728D-01 -0.109325D-02 -0.109039D-01 14 -0.714817D-02 -0.144195D-01 -0.109355D-01 0.404784D-03 0.144220D-01 15 -0.734614D-02 -0.406882D-03 0.109136D-02 0.392208D-02 0.405558D-03 16 -0.167175D-03 -0.891751D-03 -0.171868D-02 -0.163849D-02 -0.935583D-04 17 -0.168011D-03 0.115240D-02 -0.337673D-03 0.726227D-03 0.258149D-02 18 -0.487982D-03 -0.638542D-03 -0.167820D-02 -0.244427D-03 0.419165D-02 19 0.166943D-03 -0.940993D-04 -0.526425D-03 -0.236990D-02 -0.891815D-03 20 -0.167834D-03 -0.258141D-02 -0.310808D-02 -0.838851D-02 -0.115227D-02 21 -0.488661D-03 -0.419229D-02 -0.757735D-02 -0.159476D-01 0.638361D-03 22 0.167294D-03 -0.935454D-04 0.526149D-03 -0.236935D-02 -0.891560D-03 23 0.168150D-03 0.258207D-02 -0.311176D-02 0.839211D-02 0.115243D-02 24 -0.487998D-03 -0.419199D-02 0.758099D-02 -0.159481D-01 0.638272D-03 25 -0.167039D-03 -0.891805D-03 0.171920D-02 -0.163837D-02 -0.938442D-04 26 0.167841D-03 -0.115222D-02 -0.338079D-03 -0.726254D-03 -0.258268D-02 27 -0.488514D-03 -0.638312D-03 0.167791D-02 -0.244475D-03 0.419339D-02 28 0.000000D+00 -0.108994D-01 0.112704D-01 -0.109204D-02 -0.109023D-01 29 0.715120D-02 0.144163D-01 -0.109333D-01 -0.406167D-03 -0.144206D-01 30 -0.734826D-02 -0.405521D-03 -0.109287D-02 0.392171D-02 0.404535D-03 11 12 13 14 15 11 0.299224D-01 12 0.000000D+00 0.319319D-01 13 0.112758D-01 0.109222D-02 0.298539D-01 14 -0.109382D-01 0.405620D-03 -0.152228D-05 0.303299D-01 15 0.109247D-02 0.392232D-02 -0.285319D-05 -0.511257D-02 0.318188D-01 16 0.526002D-03 0.236911D-02 -0.310554D-02 0.258922D-02 -0.837542D-02 17 -0.311055D-02 -0.839141D-02 0.529459D-03 -0.103440D-03 0.237620D-02 18 -0.758019D-02 -0.159494D-01 -0.756444D-02 0.419879D-02 -0.159206D-01 19 0.171915D-02 0.163823D-02 -0.310608D-02 -0.259071D-02 0.837916D-02 20 -0.337997D-03 0.726374D-03 -0.531230D-03 -0.103721D-03 0.237909D-02 21 -0.167789D-02 -0.244495D-03 0.756798D-02 0.420203D-02 -0.159277D-01 22 -0.171876D-02 0.163848D-02 -0.337666D-03 0.114995D-02 -0.727943D-03 23 -0.337539D-03 -0.726336D-03 -0.171899D-02 -0.887023D-03 0.164138D-02 24 0.167832D-02 -0.244619D-03 0.167880D-02 0.639843D-03 -0.244920D-03 25 -0.527200D-03 0.237080D-02 -0.338131D-03 -0.114981D-02 0.727931D-03 26 -0.311109D-02 0.839313D-02 0.171938D-02 -0.887266D-03 0.164117D-02 27 0.758172D-02 -0.159509D-01 -0.167842D-02 0.639866D-03 -0.244799D-03 28 -0.112741D-01 0.109086D-02 0.131289D-03 0.000000D+00 0.000000D+00 29 -0.109372D-01 -0.407334D-03 0.000000D+00 -0.168016D-02 -0.153283D-02 30 -0.109381D-02 0.392236D-02 0.000000D+00 0.153261D-02 0.517467D-03 16 17 18 19 20 16 0.303327D-01 17 0.925978D-04 0.303504D-01 18 0.365454D-02 0.366580D-02 0.317006D-01 19 -0.240954D-01 -0.158359D-02 -0.548056D-03 0.303358D-01 20 0.158044D-02 0.185480D-02 -0.104111D-02 -0.883577D-04 0.303595D-01 21 0.546277D-03 -0.104145D-02 0.404676D-02 -0.364953D-02 0.365422D-02 22 -0.705341D-03 -0.857098D-03 0.109721D-02 0.185589D-02 -0.158566D-02 23 -0.857032D-03 -0.705051D-03 0.109512D-02 0.158319D-02 -0.241091D-01 24 -0.109752D-02 -0.109529D-02 0.537629D-03 0.104214D-02 0.543915D-03 25 0.185544D-02 0.158295D-02 -0.104213D-02 -0.704485D-03 0.856336D-03 26 -0.158614D-02 -0.241005D-01 -0.546937D-03 0.856459D-03 -0.704251D-03 27 -0.104249D-02 0.544485D-03 0.404836D-02 0.109781D-02 -0.109570D-02 28 -0.337859D-03 -0.171890D-02 -0.167867D-02 -0.338321D-03 0.171939D-02 29 0.114990D-02 -0.887275D-03 -0.640012D-03 -0.114971D-02 -0.887389D-03 30 0.727688D-03 -0.164141D-02 -0.244651D-03 -0.727760D-03 -0.164122D-02 21 22 23 24 25 21 0.317144D-01 22 0.104235D-02 0.303373D-01 23 -0.547591D-03 0.896774D-04 0.303580D-01 24 0.404905D-02 -0.365655D-02 -0.366431D-02 0.317024D-01 25 -0.109788D-02 -0.241003D-01 -0.158301D-02 0.545826D-03 0.303378D-01 26 0.109567D-02 0.158111D-02 0.185484D-02 0.104099D-02 -0.883558D-04 27 0.539043D-03 -0.548771D-03 0.104120D-02 0.404695D-02 0.364768D-02 28 0.167831D-02 -0.310714D-02 0.529683D-03 0.756768D-02 -0.310382D-02 29 -0.639887D-03 0.258944D-02 -0.102875D-03 -0.419954D-02 -0.258864D-02 30 -0.244620D-03 0.837885D-02 -0.237664D-02 -0.159256D-01 -0.837441D-02 26 27 28 29 30 26 0.303523D-01 27 -0.366048D-02 0.317097D-01 28 -0.529525D-03 -0.756317D-02 0.298491D-01 29 -0.103337D-03 -0.419877D-02 0.349610D-05 0.303294D-01 30 -0.237627D-02 -0.159218D-01 -0.327541D-05 0.511034D-02 0.318200D-01 Leave Link 716 at Fri Aug 8 00:00:09 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000000 RMS 0.000000000 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00089 0.00101 0.00103 0.00106 0.00459 Eigenvalues --- 0.00681 0.00682 0.00723 0.00736 0.00978 Eigenvalues --- 0.00981 0.01061 0.01063 0.01178 0.01179 Eigenvalues --- 0.01231 0.01337 0.01772 0.01804 0.01821 Eigenvalues --- 0.02003 0.02003 0.02003 0.024561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 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 5.60816 0.00000 0.00000 0.00000 0.00000 5.60816 R2 5.60773 0.00000 0.00000 0.00000 0.00000 5.60773 R3 5.60827 0.00000 0.00000 0.00000 0.00000 5.60827 R4 5.60785 0.00000 0.00000 0.00000 0.00000 5.60785 R5 5.60793 0.00000 0.00000 0.00000 0.00000 5.60793 R6 5.60793 0.00000 0.00000 0.00000 0.00000 5.60793 R7 5.61147 0.00000 0.00000 0.00000 0.00000 5.61147 R8 5.61132 0.00000 0.00000 0.00000 0.00000 5.61132 R9 5.35740 0.00000 0.00000 0.00000 0.00000 5.35740 R10 5.43758 0.00000 0.00000 0.00000 0.00000 5.43758 R11 5.43751 0.00000 0.00000 0.00000 0.00000 5.43751 R12 5.35749 0.00000 0.00000 0.00000 0.00000 5.35749 R13 5.35732 0.00000 0.00000 0.00000 0.00000 5.35732 R14 5.43751 0.00000 0.00000 0.00000 0.00000 5.43751 R15 5.43746 0.00000 0.00000 0.00000 0.00000 5.43746 R16 5.35737 0.00000 0.00000 0.00000 0.00000 5.35737 R17 5.43809 0.00000 0.00000 0.00000 0.00000 5.43809 R18 5.43792 0.00000 0.00000 0.00000 0.00000 5.43792 R19 5.35673 0.00000 0.00000 0.00000 0.00000 5.35673 R20 5.35661 0.00000 0.00000 0.00000 0.00000 5.35661 R21 5.35648 0.00000 0.00000 0.00000 0.00000 5.35648 R22 5.35665 0.00000 0.00000 0.00000 0.00000 5.35665 R23 5.43797 0.00000 0.00000 0.00000 0.00000 5.43797 R24 5.43810 0.00000 0.00000 0.00000 0.00000 5.43810 A1 1.48309 0.00000 0.00000 0.00000 0.00000 1.48309 A2 1.48299 0.00000 0.00000 0.00000 0.00000 1.48299 A3 1.48224 0.00000 0.00000 0.00000 0.00000 1.48224 A4 1.48329 0.00000 0.00000 0.00000 0.00000 1.48329 A5 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A6 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A7 1.77670 0.00000 0.00000 0.00000 0.00000 1.77670 A8 1.57197 0.00000 0.00000 0.00000 0.00000 1.57197 A9 1.77663 0.00000 0.00000 0.00000 0.00000 1.77663 A10 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 A11 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A12 1.77668 0.00000 0.00000 0.00000 0.00000 1.77668 A13 1.57201 0.00000 0.00000 0.00000 0.00000 1.57201 A14 1.77681 0.00000 0.00000 0.00000 0.00000 1.77681 A15 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A16 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A17 1.56961 0.00000 0.00000 0.00000 0.00000 1.56961 A18 1.77576 0.00000 0.00000 0.00000 0.00000 1.77576 A19 1.77561 0.00000 0.00000 0.00000 0.00000 1.77561 A20 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A21 2.07851 0.00000 0.00000 0.00000 0.00000 2.07851 A22 1.77583 0.00000 0.00000 0.00000 0.00000 1.77583 A23 1.77670 0.00000 0.00000 0.00000 0.00000 1.77670 A24 1.57064 0.00000 0.00000 0.00000 0.00000 1.57064 A25 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A26 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 A27 1.77603 0.00000 0.00000 0.00000 0.00000 1.77603 A28 1.77681 0.00000 0.00000 0.00000 0.00000 1.77681 A29 1.57093 0.00000 0.00000 0.00000 0.00000 1.57093 A30 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A31 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A32 1.77594 0.00000 0.00000 0.00000 0.00000 1.77594 A33 1.57069 0.00000 0.00000 0.00000 0.00000 1.57069 A34 1.77677 0.00000 0.00000 0.00000 0.00000 1.77677 A35 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A36 2.07868 0.00000 0.00000 0.00000 0.00000 2.07868 A37 1.77594 0.00000 0.00000 0.00000 0.00000 1.77594 A38 1.57092 0.00000 0.00000 0.00000 0.00000 1.57092 A39 1.77684 0.00000 0.00000 0.00000 0.00000 1.77684 A40 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A41 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A42 1.56959 0.00000 0.00000 0.00000 0.00000 1.56959 A43 1.77562 0.00000 0.00000 0.00000 0.00000 1.77562 A44 1.77566 0.00000 0.00000 0.00000 0.00000 1.77566 D1 0.59834 0.00000 0.00000 0.00000 0.00000 0.59834 D2 -0.59929 0.00000 0.00000 0.00000 0.00000 -0.59929 D3 -0.59845 0.00000 0.00000 0.00000 0.00000 -0.59845 D4 0.59935 0.00000 0.00000 0.00000 0.00000 0.59935 D5 0.59845 0.00000 0.00000 0.00000 0.00000 0.59845 D6 -0.59928 0.00000 0.00000 0.00000 0.00000 -0.59928 D7 -0.59844 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00021 D46 1.04299 0.00000 0.00000 0.00000 0.00000 1.04299 D47 -1.04405 0.00000 0.00000 0.00000 0.00000 -1.04405 D48 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D49 1.55120 0.00000 0.00000 0.00000 0.00000 1.55120 D50 0.43842 0.00000 0.00000 0.00000 0.00000 0.43842 D51 0.43939 0.00000 0.00000 0.00000 0.00000 0.43939 D52 -0.67339 0.00000 0.00000 0.00000 0.00000 -0.67339 D53 -1.55120 0.00000 0.00000 0.00000 0.00000 -1.55120 D54 -0.43819 0.00000 0.00000 0.00000 0.00000 -0.43819 D55 -0.43945 0.00000 0.00000 0.00000 0.00000 -0.43945 D56 0.67355 0.00000 0.00000 0.00000 0.00000 0.67355 D57 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D58 -1.04352 0.00000 0.00000 0.00000 0.00000 -1.04352 D59 1.04368 0.00000 0.00000 0.00000 0.00000 1.04368 D60 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D61 1.04344 0.00000 0.00000 0.00000 0.00000 1.04344 D62 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D63 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D64 -1.04360 0.00000 0.00000 0.00000 0.00000 -1.04360 D65 -1.04364 0.00000 0.00000 0.00000 0.00000 -1.04364 D66 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D67 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D68 1.04350 0.00000 0.00000 0.00000 0.00000 1.04350 D69 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D70 -1.04356 0.00000 0.00000 0.00000 0.00000 -1.04356 D71 1.04368 0.00000 0.00000 0.00000 0.00000 1.04368 D72 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D73 1.55118 0.00000 0.00000 0.00000 0.00000 1.55118 D74 0.43940 0.00000 0.00000 0.00000 0.00000 0.43940 D75 0.43840 0.00000 0.00000 0.00000 0.00000 0.43840 D76 -0.67339 0.00000 0.00000 0.00000 0.00000 -0.67339 D77 -1.55117 0.00000 0.00000 0.00000 0.00000 -1.55117 D78 -0.43941 0.00000 0.00000 0.00000 0.00000 -0.43941 D79 -0.43820 0.00000 0.00000 0.00000 0.00000 -0.43820 D80 0.67355 0.00000 0.00000 0.00000 0.00000 0.67355 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.260065D-28 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9677 -DE/DX = 0.0 ! ! R2 R(1,7) 2.9675 -DE/DX = 0.0 ! ! R3 R(1,8) 2.9678 -DE/DX = 0.0 ! ! R4 R(1,9) 2.9675 -DE/DX = 0.0 ! ! R5 R(2,3) 2.9676 -DE/DX = 0.0 ! ! R6 R(2,4) 2.9676 -DE/DX = 0.0 ! ! R7 R(2,5) 2.9695 -DE/DX = 0.0 ! ! R8 R(2,10) 2.9694 -DE/DX = 0.0 ! ! R9 R(3,5) 2.835 -DE/DX = 0.0 ! ! R10 R(3,7) 2.8774 -DE/DX = 0.0 ! ! R11 R(3,8) 2.8774 -DE/DX = 0.0 ! ! R12 R(3,10) 2.8351 -DE/DX = 0.0 ! ! R13 R(4,5) 2.835 -DE/DX = 0.0 ! ! R14 R(4,6) 2.8774 -DE/DX = 0.0 ! ! R15 R(4,9) 2.8774 -DE/DX = 0.0 ! ! R16 R(4,10) 2.835 -DE/DX = 0.0 ! ! R17 R(5,6) 2.8777 -DE/DX = 0.0 ! ! R18 R(5,7) 2.8776 -DE/DX = 0.0 ! ! R19 R(6,7) 2.8347 -DE/DX = 0.0 ! ! R20 R(6,9) 2.8346 -DE/DX = 0.0 ! ! R21 R(7,8) 2.8345 -DE/DX = 0.0 ! ! R22 R(8,9) 2.8346 -DE/DX = 0.0 ! ! R23 R(8,10) 2.8776 -DE/DX = 0.0 ! ! R24 R(9,10) 2.8777 -DE/DX = 0.0 ! ! A1 A(6,1,8) 84.9749 -DE/DX = 0.0 ! ! A2 A(7,1,9) 84.9691 -DE/DX = 0.0 ! ! A3 A(3,2,4) 84.9258 -DE/DX = 0.0 ! ! A4 A(5,2,10) 84.9863 -DE/DX = 0.0 ! ! A5 A(2,3,7) 119.1193 -DE/DX = 0.0 ! ! A6 A(2,3,8) 119.1193 -DE/DX = 0.0 ! ! A7 A(5,3,8) 101.7972 -DE/DX = 0.0 ! ! A8 A(5,3,10) 90.0674 -DE/DX = 0.0 ! ! A9 A(7,3,10) 101.7933 -DE/DX = 0.0 ! ! A10 A(2,4,6) 119.1254 -DE/DX = 0.0 ! ! A11 A(2,4,9) 119.1216 -DE/DX = 0.0 ! ! A12 A(5,4,9) 101.7965 -DE/DX = 0.0 ! ! A13 A(5,4,10) 90.0695 -DE/DX = 0.0 ! ! A14 A(6,4,10) 101.8035 -DE/DX = 0.0 ! ! A15 A(2,5,6) 119.0523 -DE/DX = 0.0 ! ! A16 A(2,5,7) 119.0504 -DE/DX = 0.0 ! ! A17 A(3,5,4) 89.9323 -DE/DX = 0.0 ! ! A18 A(3,5,6) 101.7434 -DE/DX = 0.0 ! ! A19 A(4,5,7) 101.7347 -DE/DX = 0.0 ! ! A20 A(1,6,4) 119.0736 -DE/DX = 0.0 ! ! A21 A(1,6,5) 119.0899 -DE/DX = 0.0 ! ! A22 A(4,6,7) 101.7479 -DE/DX = 0.0 ! ! A23 A(5,6,9) 101.7974 -DE/DX = 0.0 ! ! A24 A(7,6,9) 89.9913 -DE/DX = 0.0 ! ! A25 A(1,7,3) 119.0843 -DE/DX = 0.0 ! ! A26 A(1,7,5) 119.1005 -DE/DX = 0.0 ! ! A27 A(3,7,6) 101.7588 -DE/DX = 0.0 ! ! A28 A(5,7,8) 101.8038 -DE/DX = 0.0 ! ! A29 A(6,7,8) 90.0078 -DE/DX = 0.0 ! ! A30 A(1,8,3) 119.0759 -DE/DX = 0.0 ! ! A31 A(1,8,10) 119.0943 -DE/DX = 0.0 ! ! A32 A(3,8,9) 101.7541 -DE/DX = 0.0 ! ! A33 A(7,8,9) 89.9937 -DE/DX = 0.0 ! ! A34 A(7,8,10) 101.8013 -DE/DX = 0.0 ! ! A35 A(1,9,4) 119.08 -DE/DX = 0.0 ! ! A36 A(1,9,10) 119.0995 -DE/DX = 0.0 ! ! A37 A(4,9,8) 101.7537 -DE/DX = 0.0 ! ! A38 A(6,9,8) 90.0072 -DE/DX = 0.0 ! ! A39 A(6,9,10) 101.8055 -DE/DX = 0.0 ! ! A40 A(2,10,8) 119.0513 -DE/DX = 0.0 ! ! A41 A(2,10,9) 119.0503 -DE/DX = 0.0 ! ! A42 A(3,10,4) 89.9309 -DE/DX = 0.0 ! ! A43 A(3,10,9) 101.7356 -DE/DX = 0.0 ! ! A44 A(4,10,8) 101.7377 -DE/DX = 0.0 ! ! D1 D(8,1,6,4) 34.2824 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) -34.3366 -DE/DX = 0.0 ! ! D3 D(9,1,7,3) -34.2888 -DE/DX = 0.0 ! ! D4 D(9,1,7,5) 34.3401 -DE/DX = 0.0 ! ! D5 D(6,1,8,3) 34.2886 -DE/DX = 0.0 ! ! D6 D(6,1,8,10) -34.3362 -DE/DX = 0.0 ! ! D7 D(7,1,9,4) -34.288 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 34.338 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) -34.315 -DE/DX = 0.0 ! ! D10 D(4,2,3,8) 34.3238 -DE/DX = 0.0 ! ! D11 D(3,2,4,6) 34.3238 -DE/DX = 0.0 ! ! D12 D(3,2,4,9) -34.3211 -DE/DX = 0.0 ! ! D13 D(10,2,5,6) -34.296 -DE/DX = 0.0 ! ! D14 D(10,2,5,7) 34.2883 -DE/DX = 0.0 ! ! D15 D(5,2,10,8) -34.2933 -DE/DX = 0.0 ! ! D16 D(5,2,10,9) 34.2891 -DE/DX = 0.0 ! ! D17 D(8,3,5,4) -59.8171 -DE/DX = 0.0 ! ! D18 D(8,3,5,6) -0.0465 -DE/DX = 0.0 ! ! D19 D(10,3,5,4) -0.0118 -DE/DX = 0.0 ! ! D20 D(10,3,5,6) 59.7589 -DE/DX = 0.0 ! ! D21 D(2,3,7,1) 88.8778 -DE/DX = 0.0 ! ! D22 D(2,3,7,6) 25.1331 -DE/DX = 0.0 ! ! D23 D(10,3,7,1) 25.0792 -DE/DX = 0.0 ! ! D24 D(10,3,7,6) -38.6655 -DE/DX = 0.0 ! ! D25 D(2,3,8,1) -88.8814 -DE/DX = 0.0 ! ! D26 D(2,3,8,9) -25.1466 -DE/DX = 0.0 ! ! D27 D(5,3,8,1) -25.078 -DE/DX = 0.0 ! ! D28 D(5,3,8,9) 38.6568 -DE/DX = 0.0 ! ! D29 D(5,3,10,4) 0.0118 -DE/DX = 0.0 ! ! D30 D(5,3,10,9) -59.7586 -DE/DX = 0.0 ! ! D31 D(7,3,10,4) 59.8172 -DE/DX = 0.0 ! ! D32 D(7,3,10,9) 0.0468 -DE/DX = 0.0 ! ! D33 D(9,4,5,3) 59.8205 -DE/DX = 0.0 ! ! D34 D(9,4,5,7) 0.0472 -DE/DX = 0.0 ! ! D35 D(10,4,5,3) 0.0118 -DE/DX = 0.0 ! ! D36 D(10,4,5,7) -59.7614 -DE/DX = 0.0 ! ! D37 D(2,4,6,1) -88.8777 -DE/DX = 0.0 ! ! D38 D(2,4,6,7) -25.1474 -DE/DX = 0.0 ! ! D39 D(10,4,6,1) -25.0732 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) 38.6571 -DE/DX = 0.0 ! ! D41 D(2,4,9,1) 88.8816 -DE/DX = 0.0 ! ! D42 D(2,4,9,8) 25.1381 -DE/DX = 0.0 ! ! D43 D(5,4,9,1) 25.0782 -DE/DX = 0.0 ! ! D44 D(5,4,9,8) -38.6653 -DE/DX = 0.0 ! ! D45 D(5,4,10,3) -0.0118 -DE/DX = 0.0 ! ! D46 D(5,4,10,8) 59.7591 -DE/DX = 0.0 ! ! D47 D(6,4,10,3) -59.8195 -DE/DX = 0.0 ! ! D48 D(6,4,10,8) -0.0486 -DE/DX = 0.0 ! ! D49 D(2,5,6,1) 88.8775 -DE/DX = 0.0 ! ! D50 D(2,5,6,9) 25.1199 -DE/DX = 0.0 ! ! D51 D(3,5,6,1) 25.1753 -DE/DX = 0.0 ! ! D52 D(3,5,6,9) -38.5823 -DE/DX = 0.0 ! ! D53 D(2,5,7,1) -88.877 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -25.1065 -DE/DX = 0.0 ! ! D55 D(4,5,7,1) -25.1787 -DE/DX = 0.0 ! ! D56 D(4,5,7,8) 38.5918 -DE/DX = 0.0 ! ! D57 D(4,6,7,3) 0.0063 -DE/DX = 0.0 ! ! D58 D(4,6,7,8) -59.7894 -DE/DX = 0.0 ! ! D59 D(9,6,7,3) 59.7983 -DE/DX = 0.0 ! ! D60 D(9,6,7,8) 0.0026 -DE/DX = 0.0 ! ! D61 D(5,6,9,8) 59.7847 -DE/DX = 0.0 ! ! D62 D(5,6,9,10) -0.0065 -DE/DX = 0.0 ! ! D63 D(7,6,9,8) -0.0026 -DE/DX = 0.0 ! ! D64 D(7,6,9,10) -59.7938 -DE/DX = 0.0 ! ! D65 D(5,7,8,9) -59.7963 -DE/DX = 0.0 ! ! D66 D(5,7,8,10) -0.0054 -DE/DX = 0.0 ! ! D67 D(6,7,8,9) -0.0026 -DE/DX = 0.0 ! ! D68 D(6,7,8,10) 59.7883 -DE/DX = 0.0 ! ! D69 D(3,8,9,4) 0.0045 -DE/DX = 0.0 ! ! D70 D(3,8,9,6) -59.7915 -DE/DX = 0.0 ! ! D71 D(7,8,9,4) 59.7986 -DE/DX = 0.0 ! ! D72 D(7,8,9,6) 0.0026 -DE/DX = 0.0 ! ! D73 D(1,8,10,2) 88.8762 -DE/DX = 0.0 ! ! D74 D(1,8,10,4) 25.1756 -DE/DX = 0.0 ! ! D75 D(7,8,10,2) 25.1183 -DE/DX = 0.0 ! ! D76 D(7,8,10,4) -38.5824 -DE/DX = 0.0 ! ! D77 D(1,9,10,2) -88.8753 -DE/DX = 0.0 ! ! D78 D(1,9,10,3) -25.1765 -DE/DX = 0.0 ! ! D79 D(6,9,10,2) -25.1071 -DE/DX = 0.0 ! ! D80 D(6,9,10,3) 38.5917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 8 00:00:21 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l9999.exe) AllDun Frequency-dependent properties on file 20721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.348583D+03 0.758013D-02 0.387013D-04 2 0.758013D-02 0.348729D+03-0.438986D-02 3 0.387013D-04-0.438986D-02 0.563940D+03 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.387264D+03 0.967158D-02-0.641489D-03 2 0.967158D-02 0.387450D+03-0.660530D-02 3-0.641489D-03-0.660530D-02 0.692929D+03 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.414678D+03 0.114938D-01-0.220334D-02 2 0.114938D-01 0.414898D+03-0.921115D-02 3-0.220334D-02-0.921115D-02 0.815080D+03 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.466983D+03 0.163076D-01-0.952268D-01 2 0.163076D-01 0.467292D+03-0.696511D-01 3-0.952268D-01-0.696511D-01 0.229694D+04 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.738555D+03-0.440305D+00-0.148374D+02 2-0.440305D+00 0.730941D+03-0.563039D+00 3-0.148374D+02-0.563039D+00-0.191023D+06 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.305004D+03 0.576787D+01 0.179787D-01 2 0.576787D+01 0.411090D+03 0.107290D+00 3 0.179787D-01 0.107290D+00-0.680198D+03 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.152694D+05 0.165333D+02 0.349409D+01 2 0.165333D+02 0.156266D+05-0.107076D+01 3 0.349409D+01-0.107076D+01 0.416015D+04 AllDun Frequency-dependent properties on file 20722 Mask= 1 NFrqRd= 7 NDeriv= 30 LenFil= 1899: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1 0.862573D-03 0.520937D-03-0.162728D+02 0.200801D-03 0.374254D-03 2 0.520937D-03 0.914382D-04 0.720057D-03 0.374254D-03 0.113070D-02 3-0.162728D+02 0.720057D-03 0.765114D-03 0.722653D-03-0.162675D+02 6 7 8 9 10 1 0.722653D-03-0.375830D+01 0.284625D-03 0.924037D-03-0.844926D-03 2-0.162675D+02 0.284625D-03-0.375964D+01 0.145017D-02-0.460576D-03 3 0.312327D-02 0.924037D-03 0.145017D-02-0.523410D+02 0.162799D+02 11 12 13 14 15 1-0.460576D-03 0.162799D+02-0.139096D-03-0.380420D-03-0.330256D-03 2-0.966191D-04-0.332689D-03-0.380420D-03-0.117413D-02 0.162665D+02 3-0.332689D-03-0.738873D-03-0.330256D-03 0.162665D+02-0.310396D-02 16 17 18 19 20 1 0.376049D+01 0.628989D-04-0.912522D-03 0.200772D+02-0.324205D-03 2 0.628989D-04 0.375519D+01-0.144329D-02-0.324205D-03 0.304787D+01 3-0.912522D-03-0.144329D-02 0.523525D+02 0.789854D+01-0.258709D-03 21 22 23 24 25 1 0.789854D+01-0.342972D-03 0.254882D+01-0.198748D-03 0.828268D+01 2-0.258709D-03 0.254882D+01 0.106464D-03 0.759973D+00 0.602887D-04 3 0.676036D+01-0.198748D-03 0.759973D+00-0.938082D-03 0.487276D+01 26 27 28 29 30 1 0.602887D-04 0.487276D+01-0.200759D+02-0.387423D-03 0.789763D+01 2 0.187347D+01-0.704494D-03-0.387423D-03-0.304785D+01 0.204729D-03 3-0.704494D-03 0.882894D+01 0.789763D+01 0.204729D-03-0.675851D+01 31 32 33 34 35 1-0.224402D-03-0.254813D+01 0.162128D-03 0.828176D+01 0.177854D-03 2-0.254813D+01-0.311304D-03 0.759682D+00 0.177854D-03 0.187315D+01 3 0.162128D-03 0.759682D+00 0.771560D-03-0.487094D+01 0.310375D-03 36 37 38 39 40 1-0.487094D+01-0.233758D-03-0.256270D+01 0.769879D+00-0.305525D+01 2 0.310375D-03-0.256270D+01 0.291349D-04 0.154475D-03-0.903839D-04 3 0.882729D+01 0.769879D+00 0.154475D-03 0.387817D-03 0.342688D-04 41 42 43 44 45 1-0.903839D-04 0.342688D-04 0.186971D+01 0.171367D-03 0.439758D-03 2-0.201230D+02 0.791193D+01 0.171367D-03 0.828641D+01-0.487785D+01 3 0.791193D+01-0.675860D+01 0.439758D-03-0.487785D+01 0.887846D+01 46 47 48 49 50 1-0.997784D+01-0.602296D+01-0.433819D+01-0.637791D+01-0.602129D+01 2-0.602296D+01-0.637702D+01-0.357369D+01-0.602129D+01-0.997909D+01 3-0.433819D+01-0.357369D+01-0.478242D+01-0.357447D+01-0.433790D+01 51 52 53 54 55 1-0.357447D+01-0.507713D+01-0.320304D+01-0.345525D+01 0.997404D+01 2-0.433790D+01-0.320304D+01-0.507949D+01-0.344941D+01-0.602123D+01 3-0.477395D+01-0.345525D+01-0.344941D+01-0.885929D+01-0.433668D+01 56 57 58 59 60 1-0.602123D+01-0.433668D+01-0.637696D+01 0.601959D+01 0.357403D+01 2 0.637602D+01 0.357341D+01 0.601959D+01-0.997539D+01-0.433615D+01 3 0.357341D+01 0.478223D+01 0.357403D+01-0.433615D+01-0.477298D+01 61 62 63 64 65 1-0.507673D+01 0.320242D+01 0.345402D+01 0.997703D+01 0.602284D+01 2 0.320242D+01-0.507903D+01-0.344810D+01 0.602284D+01 0.637768D+01 3 0.345402D+01-0.344810D+01-0.885236D+01-0.433733D+01-0.357353D+01 66 67 68 69 70 1-0.433733D+01 0.637830D+01 0.602142D+01-0.357408D+01-0.507613D+01 2-0.357353D+01 0.602142D+01 0.997917D+01-0.433727D+01-0.320265D+01 3 0.478028D+01-0.357408D+01-0.433727D+01 0.477121D+01 0.345337D+01 71 72 73 74 75 1-0.320265D+01 0.345337D+01-0.997444D+01 0.602179D+01-0.433633D+01 2-0.507849D+01 0.344778D+01 0.602179D+01-0.637669D+01 0.357352D+01 3 0.344778D+01-0.885844D+01-0.433633D+01 0.357352D+01-0.478117D+01 76 77 78 79 80 1 0.637721D+01-0.602030D+01 0.357423D+01-0.507645D+01 0.320247D+01 2-0.602030D+01 0.997692D+01-0.433672D+01 0.320247D+01-0.507906D+01 3 0.357423D+01-0.433672D+01 0.477282D+01-0.345383D+01 0.344841D+01 81 82 83 84 85 1-0.345383D+01 0.114112D-03 0.256292D+01 0.770247D+00 0.305512D+01 2 0.344841D+01 0.256292D+01-0.284365D-04-0.199562D-03-0.188731D-04 3-0.885383D+01 0.770247D+00-0.199562D-03-0.119122D-02-0.987004D-04 86 87 88 89 90 1-0.188731D-04-0.987004D-04 0.187027D+01 0.535608D-04-0.579275D-03 2 0.201216D+02 0.791249D+01 0.535608D-04 0.828748D+01 0.487957D+01 3 0.791249D+01 0.676165D+01-0.579275D-03 0.487957D+01 0.887801D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1 0.140227D-02 0.611434D-03-0.229613D+02 0.168421D-03 0.531642D-03 2 0.611434D-03 0.129086D-03 0.872136D-03 0.531642D-03 0.170132D-02 3-0.229613D+02 0.872136D-03 0.174179D-02 0.871602D-03-0.229678D+02 6 7 8 9 10 1 0.871602D-03-0.421572D+01 0.247964D-03 0.184726D-02-0.129080D-02 2-0.229678D+02 0.247964D-03-0.421685D+01 0.246872D-02-0.759591D-03 3 0.547988D-02 0.184726D-02 0.246872D-02-0.882833D+02 0.229785D+02 11 12 13 14 15 1-0.759591D-03 0.229785D+02-0.321788D-03-0.632054D-03 0.264907D-03 2-0.240330D-03 0.265225D-03-0.632054D-03-0.153866D-02 0.229613D+02 3 0.265225D-03-0.168710D-02 0.264907D-03 0.229613D+02-0.545793D-02 16 17 18 19 20 1 0.421406D+01 0.382192D-04-0.183249D-02 0.250304D+02-0.404742D-03 2 0.382192D-04 0.420908D+01-0.246429D-02-0.404742D-03 0.336997D+01 3-0.183249D-02-0.246429D-02 0.883076D+02 0.998037D+01-0.503651D-03 21 22 23 24 25 1 0.998037D+01-0.496577D-03 0.270927D+01-0.505980D-03 0.107524D+02 2-0.503651D-03 0.270927D+01 0.185593D-03 0.110355D+01-0.141092D-04 3 0.116609D+02-0.505980D-03 0.110355D+01 0.189682D-02 0.608113D+01 26 27 28 29 30 1-0.141092D-04 0.608113D+01-0.250280D+02-0.540211D-03 0.997925D+01 2 0.269759D+01 0.728604D-03-0.540211D-03-0.337001D+01 0.523312D-03 3 0.728604D-03 0.963936D+01 0.997925D+01 0.523312D-03-0.116575D+02 31 32 33 34 35 1-0.165476D-03-0.270806D+01 0.286353D-03 0.107509D+02 0.541991D-03 2-0.270806D+01-0.663306D-03 0.110345D+01 0.541991D-03 0.269762D+01 3 0.286353D-03 0.110345D+01-0.194377D-02-0.607841D+01-0.111788D-02 36 37 38 39 40 1-0.607841D+01-0.497297D-03-0.272583D+01 0.110310D+01-0.337916D+01 2-0.111788D-02-0.272583D+01 0.181605D-03 0.229119D-03-0.156280D-03 3 0.963717D+01 0.110310D+01 0.229119D-03-0.262562D-02 0.238338D-03 41 42 43 44 45 1-0.156280D-03 0.238338D-03 0.269225D+01 0.436501D-03-0.892048D-03 2-0.250949D+02 0.998945D+01 0.436501D-03 0.107583D+02-0.607361D+01 3 0.998945D+01-0.116181D+02-0.892048D-03-0.607361D+01 0.971404D+01 46 47 48 49 50 1-0.119570D+02-0.766183D+01-0.554837D+01-0.813213D+01-0.765862D+01 2-0.766183D+01-0.813120D+01-0.444556D+01-0.765862D+01-0.119591D+02 3-0.554837D+01-0.444556D+01-0.819948D+01-0.444533D+01-0.554728D+01 51 52 53 54 55 1-0.444533D+01-0.672221D+01-0.402760D+01-0.429056D+01 0.119516D+02 2-0.554728D+01-0.402760D+01-0.672694D+01-0.430250D+01-0.765908D+01 3-0.822849D+01-0.429056D+01-0.430250D+01-0.968635D+01-0.554798D+01 56 57 58 59 60 1-0.765908D+01-0.554798D+01-0.813058D+01 0.765606D+01 0.444447D+01 2 0.812957D+01 0.444482D+01 0.765606D+01-0.119539D+02-0.554618D+01 3 0.444482D+01 0.820201D+01 0.444447D+01-0.554618D+01-0.822985D+01 61 62 63 64 65 1-0.672184D+01 0.402642D+01 0.428982D+01 0.119554D+02 0.766141D+01 2 0.402642D+01-0.672618D+01-0.430188D+01 0.766141D+01 0.813211D+01 3 0.428982D+01-0.430188D+01-0.967610D+01-0.554744D+01-0.444516D+01 66 67 68 69 70 1-0.554744D+01 0.813270D+01 0.765857D+01-0.444463D+01-0.672092D+01 2-0.444516D+01 0.765857D+01 0.119588D+02-0.554678D+01-0.402652D+01 3 0.819589D+01-0.444463D+01-0.554678D+01 0.822383D+01 0.428784D+01 71 72 73 74 75 1-0.402652D+01 0.428784D+01-0.119523D+02 0.766013D+01-0.554707D+01 2-0.672587D+01 0.430020D+01 0.766013D+01-0.813050D+01 0.444500D+01 3 0.430020D+01-0.968591D+01-0.554707D+01 0.444500D+01-0.820068D+01 76 77 78 79 80 1 0.813102D+01-0.765696D+01 0.444459D+01-0.672106D+01 0.402642D+01 2-0.765696D+01 0.119561D+02-0.554740D+01 0.402642D+01-0.672672D+01 3 0.444459D+01-0.554740D+01 0.822966D+01-0.428986D+01 0.430223D+01 81 82 83 84 85 1-0.428986D+01 0.132743D-03 0.272629D+01 0.110322D+01 0.337897D+01 2 0.430223D+01 0.272629D+01-0.145611D-04-0.482113D-03 0.870079D-05 3-0.967863D+01 0.110322D+01-0.482113D-03 0.144868D-02-0.251300D-03 86 87 88 89 90 1 0.870079D-05-0.251300D-03 0.269240D+01 0.340861D-04 0.937913D-03 2 0.250933D+02 0.999015D+01 0.340861D-04 0.107600D+02 0.607595D+01 3 0.999015D+01 0.116230D+02 0.937913D-03 0.607595D+01 0.971266D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1 0.206307D-02 0.905061D-03-0.305115D+02 0.180891D-03 0.908933D-03 2 0.905061D-03 0.289605D-03 0.896449D-03 0.908933D-03 0.212410D-02 3-0.305115D+02 0.896449D-03 0.331480D-02 0.899515D-03-0.305060D+02 6 7 8 9 10 1 0.899515D-03-0.442940D+01 0.268026D-03 0.356849D-02-0.204181D-02 2-0.305060D+02 0.268026D-03-0.443027D+01 0.409965D-02-0.942282D-03 3 0.884789D-02 0.356849D-02 0.409965D-02-0.142297D+03 0.305550D+02 11 12 13 14 15 1-0.942282D-03 0.305550D+02-0.235831D-03-0.857372D-03-0.431543D-03 2-0.267300D-03-0.434782D-03-0.857372D-03-0.204055D-02 0.305373D+02 3-0.434782D-03-0.318976D-02-0.431543D-03 0.305373D+02-0.877761D-02 16 17 18 19 20 1 0.442428D+01 0.200563D-04-0.357716D-02 0.291210D+02-0.165883D-03 2 0.200563D-04 0.441871D+01-0.411102D-02-0.165883D-03 0.352449D+01 3-0.357716D-02-0.411102D-02 0.142252D+03 0.105034D+02-0.604669D-03 21 22 23 24 25 1 0.105034D+02-0.525150D-03 0.284844D+01-0.436263D-03 0.127065D+02 2-0.604669D-03 0.284844D+01 0.819555D-03 0.109252D+01 0.247744D-03 3 0.199059D+02-0.436263D-03 0.109252D+01 0.179543D-02 0.660440D+01 26 27 28 29 30 1 0.247744D-03 0.660440D+01-0.291168D+02-0.801639D-03 0.105026D+02 2 0.362474D+01 0.175152D-03-0.801639D-03-0.352470D+01 0.880538D-03 3 0.175152D-03 0.854741D+01 0.105026D+02 0.880538D-03-0.199002D+02 31 32 33 34 35 1-0.267480D-03-0.284661D+01 0.343600D-03 0.127042D+02 0.625607D-03 2-0.284661D+01-0.115813D-02 0.109239D+01 0.625607D-03 0.362479D+01 3 0.343600D-03 0.109239D+01-0.168519D-02-0.660123D+01-0.544244D-03 36 37 38 39 40 1-0.660123D+01-0.101325D-02-0.286564D+01 0.109625D+01-0.353985D+01 2-0.544244D-03-0.286564D+01 0.304677D-03 0.299260D-03-0.450700D-03 3 0.854485D+01 0.109625D+01 0.299260D-03-0.297723D-02 0.563669D-03 41 42 43 44 45 1-0.450700D-03 0.563669D-03 0.361361D+01 0.551862D-03-0.318229D-03 2-0.292001D+02 0.105146D+02 0.551862D-03 0.127121D+02-0.660038D+01 3 0.105146D+02-0.198626D+02-0.318229D-03-0.660038D+01 0.867758D+01 46 47 48 49 50 1-0.135507D+02-0.905484D+01-0.581356D+01-0.953823D+01-0.904901D+01 2-0.905484D+01-0.953721D+01-0.469432D+01-0.904901D+01-0.135588D+02 3-0.581356D+01-0.469432D+01-0.138245D+02-0.469381D+01-0.581411D+01 51 52 53 54 55 1-0.469381D+01-0.815892D+01-0.454114D+01-0.461422D+01 0.135437D+02 2-0.581411D+01-0.454114D+01-0.816666D+01-0.461886D+01-0.905122D+01 3-0.138544D+02-0.461422D+01-0.461886D+01-0.860706D+01-0.581332D+01 56 57 58 59 60 1-0.905122D+01-0.581332D+01-0.953594D+01 0.904571D+01 0.469350D+01 2 0.953453D+01 0.469373D+01 0.904571D+01-0.135520D+02-0.581273D+01 3 0.469373D+01 0.138266D+02 0.469350D+01-0.581273D+01-0.138545D+02 61 62 63 64 65 1-0.815873D+01 0.453946D+01 0.461299D+01 0.135485D+02 0.905374D+01 2 0.453946D+01-0.816607D+01-0.461778D+01 0.905374D+01 0.953807D+01 3 0.461299D+01-0.461778D+01-0.859002D+01-0.581301D+01-0.469434D+01 66 67 68 69 70 1-0.581301D+01 0.953893D+01 0.904870D+01-0.469353D+01-0.815739D+01 2-0.469434D+01 0.904870D+01 0.135578D+02-0.581394D+01-0.453986D+01 3 0.138192D+02-0.469353D+01-0.581394D+01 0.138471D+02 0.461103D+01 71 72 73 74 75 1-0.453986D+01 0.461103D+01-0.135453D+02 0.905283D+01-0.581198D+01 2-0.816511D+01 0.461609D+01 0.905283D+01-0.953580D+01 0.469434D+01 3 0.461609D+01-0.860753D+01-0.581198D+01 0.469434D+01-0.138250D+02 76 77 78 79 80 1 0.953640D+01-0.904709D+01 0.469324D+01-0.815796D+01 0.453965D+01 2-0.904709D+01 0.135550D+02-0.581437D+01 0.453965D+01-0.816655D+01 3 0.469324D+01-0.581437D+01 0.138546D+02-0.461304D+01 0.461809D+01 81 82 83 84 85 1-0.461304D+01 0.488321D-03 0.286613D+01 0.109646D+01 0.353955D+01 2 0.461809D+01 0.286613D+01 0.289344D-03-0.440244D-03 0.252723D-03 3-0.859378D+01 0.109646D+01-0.440244D-03 0.951883D-03-0.338505D-03 86 87 88 89 90 1 0.252723D-03-0.338505D-03 0.361406D+01 0.196778D-03 0.386753D-03 2 0.291984D+02 0.105148D+02 0.196778D-03 0.127143D+02 0.660322D+01 3 0.105148D+02 0.198696D+02 0.386753D-03 0.660322D+01 0.867480D+01 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1 0.244645D-01 0.805798D-02-0.192222D+03 0.121862D-03 0.122926D-01 2 0.805798D-02-0.760669D-03-0.155533D-01 0.122926D-01 0.160651D-01 3-0.192222D+03-0.155533D-01-0.322036D-01-0.154546D-01-0.191943D+03 6 7 8 9 10 1-0.154546D-01-0.443202D+01 0.369842D-03 0.236966D+00-0.241410D-01 2-0.191943D+03 0.369842D-03-0.442644D+01 0.160960D+00-0.803846D-02 3 0.311869D+00 0.236966D+00 0.160960D+00-0.403405D+04 0.192125D+03 11 12 13 14 15 1-0.803846D-02 0.192125D+03-0.851516D-04-0.126433D-01-0.156788D-01 2 0.451173D-03-0.158122D-01-0.126433D-01-0.161035D-01 0.192377D+03 3-0.158122D-01 0.377845D-01-0.156788D-01 0.192377D+03-0.301426D+00 16 17 18 19 20 1 0.441047D+01-0.348316D-03-0.236133D+00 0.395786D+02 0.796502D-02 2-0.348316D-03 0.440212D+01-0.160548D+00 0.796502D-02 0.406573D+01 3-0.236133D+00-0.160548D+00 0.402653D+04-0.106066D+03-0.495162D-01 21 22 23 24 25 1-0.106066D+03 0.537094D-03 0.370783D+01-0.319573D-01 0.168641D+02 2-0.495162D-01 0.370783D+01 0.123652D-01-0.545662D+02 0.412794D-02 3 0.129802D+04-0.319573D-01-0.545662D+02-0.142602D+00-0.556272D+02 26 27 28 29 30 1 0.412794D-02-0.556272D+02-0.395433D+02 0.217531D-02-0.105861D+03 2 0.724374D+01-0.194486D+00 0.217531D-02-0.406467D+01 0.601286D-01 3-0.194486D+00 0.397491D+04-0.105861D+03 0.601286D-01-0.129751D+04 31 32 33 34 35 1-0.169045D-02-0.370040D+01-0.336823D-01 0.168440D+02-0.156803D-02 2-0.370040D+01-0.153721D-02-0.545488D+02-0.156803D-02 0.724175D+01 3-0.336823D-01-0.545488D+02 0.188318D+00 0.550202D+02-0.193072D+00 36 37 38 39 40 1 0.550202D+02 0.556194D-02-0.369749D+01-0.548527D+02-0.414066D+01 2-0.193072D+00-0.369749D+01-0.339376D-02-0.251905D-01 0.844032D-02 3 0.397428D+04-0.548527D+02-0.251905D-01 0.192366D+00 0.875022D-01 41 42 43 44 45 1 0.844032D-02 0.875022D-01 0.719537D+01-0.508445D-02-0.344166D+00 2-0.396618D+02-0.106861D+03-0.508445D-02 0.168426D+02 0.556423D+02 3-0.106861D+03-0.128799D+04-0.344166D+00 0.556423D+02 0.400046D+04 46 47 48 49 50 1-0.179924D+02-0.125649D+02 0.805604D+02-0.128546D+02-0.125401D+02 2-0.125649D+02-0.128408D+02 0.257235D+02-0.125401D+02-0.180628D+02 3 0.805604D+02 0.257235D+02-0.914987D+03 0.259849D+02 0.807333D+02 51 52 53 54 55 1 0.259849D+02-0.120270D+02-0.481068D+01 0.394865D+02 0.179564D+02 2 0.807333D+02-0.481068D+01-0.120429D+02 0.393780D+02-0.125625D+02 3-0.915674D+03 0.394865D+02 0.393780D+02-0.398784D+04 0.803284D+02 56 57 58 59 60 1-0.125625D+02 0.803284D+02-0.128346D+02 0.125235D+02-0.258249D+02 2 0.128337D+02-0.256694D+02 0.125235D+02-0.180599D+02 0.806278D+02 3-0.256694D+02 0.915629D+03-0.258249D+02 0.806278D+02-0.916407D+03 61 62 63 64 65 1-0.120133D+02 0.480196D+01-0.387902D+02 0.179634D+02 0.125550D+02 2 0.480196D+01-0.120471D+02 0.393678D+02 0.125550D+02 0.128378D+02 3-0.387902D+02 0.393678D+02-0.398374D+04 0.804137D+02 0.256301D+02 66 67 68 69 70 1 0.804137D+02 0.128433D+02 0.125232D+02 0.258633D+02-0.120091D+02 2 0.256301D+02 0.125232D+02 0.180516D+02 0.806322D+02-0.479944D+01 3 0.914684D+03 0.258633D+02 0.806322D+02 0.915408D+03-0.388529D+02 71 72 73 74 75 1-0.479944D+01-0.388529D+02-0.179855D+02 0.125567D+02 0.804602D+02 2-0.120340D+02-0.390424D+02 0.125567D+02-0.128279D+02-0.256021D+02 3-0.390424D+02-0.398724D+04 0.804602D+02-0.256021D+02-0.915933D+03 76 77 78 79 80 1 0.128478D+02-0.125368D+02-0.259413D+02-0.120284D+02 0.480364D+01 2-0.125368D+02 0.180420D+02 0.805618D+02 0.480364D+01-0.120369D+02 3-0.259413D+02 0.805618D+02 0.916529D+03 0.394500D+02-0.389583D+02 81 82 83 84 85 1 0.394500D+02 0.168938D-01 0.370300D+01-0.548594D+02 0.413987D+01 2-0.389583D+02 0.370300D+01-0.181065D-03-0.361464D-01 0.147073D-01 3-0.398399D+04-0.548594D+02-0.361464D-01-0.965304D-01-0.727627D-01 86 87 88 89 90 1 0.147073D-01-0.727627D-01 0.719619D+01 0.703998D-02-0.342915D+00 2 0.396802D+02-0.106985D+03 0.703998D-02 0.168570D+02-0.560004D+02 3-0.106985D+03 0.128808D+04-0.342915D+00-0.560004D+02 0.400075D+04 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1 0.132596D+01 0.136538D-01 0.867556D+04 0.169247D-03 0.703634D+00 2 0.136538D-01-0.144370D-01 0.402082D+02 0.703634D+00 0.487098D-01 3 0.867556D+04 0.402082D+02 0.156046D+04 0.413574D+02 0.931746D+04 6 7 8 9 10 1 0.413574D+02 0.204997D+03-0.289102D+01-0.120270D+03-0.128607D+01 2 0.931746D+04-0.289102D+01 0.156012D+03-0.148588D+02-0.283641D-01 3 0.199619D+04-0.120270D+03-0.148588D+02-0.929651D+06-0.857648D+04 11 12 13 14 15 1-0.283641D-01-0.857648D+04-0.156583D-01-0.722803D+00-0.376394D+02 2-0.139862D-02-0.382426D+02-0.722803D+00-0.348810D-01-0.928832D+04 3-0.382426D+02-0.161624D+04-0.376394D+02-0.928832D+04-0.199790D+04 16 17 18 19 20 1-0.208601D+03 0.287029D+01 0.121562D+03-0.613641D+03 0.188959D+01 2 0.287029D+01-0.157896D+03 0.150374D+02 0.188959D+01 0.240039D+03 3 0.121562D+03 0.150374D+02 0.934924D+06-0.310917D+05 0.154589D+03 21 22 23 24 25 1-0.310917D+05 0.112984D+02-0.783968D+03 0.213974D+03 0.664493D+03 2 0.154589D+03-0.783968D+03 0.100913D+02-0.113759D+05-0.489882D+01 3 0.840294D+06 0.213974D+03-0.113759D+05-0.431124D+03-0.218113D+05 26 27 28 29 30 1-0.489882D+01-0.218113D+05 0.604001D+03-0.195985D+01-0.315504D+05 2 0.690671D+02 0.168467D+03-0.195985D+01-0.240051D+03 0.211775D+03 3 0.168467D+03 0.305865D+07-0.315504D+05 0.211775D+03-0.814518D+06 31 32 33 34 35 1-0.113776D+02 0.782192D+03 0.721957D+02 0.671137D+03-0.478134D+01 2 0.782192D+03-0.101385D+02-0.117575D+05-0.478134D+01 0.691236D+02 3 0.721957D+02-0.117575D+05 0.607015D+04 0.219481D+05-0.145999D+03 36 37 38 39 40 1 0.219481D+05-0.132854D+02 0.782932D+03-0.134689D+05-0.325826D+03 2-0.145999D+03 0.782932D+03-0.102055D+02-0.562011D+02-0.315462D+01 3 0.303630D+07-0.134689D+05-0.562011D+02 0.106561D+05 0.218340D+03 41 42 43 44 45 1-0.315462D+01 0.218340D+03 0.767782D+02-0.277859D+01 0.887960D+02 2 0.469022D+03-0.276744D+05-0.277859D+01 0.518706D+03 0.189652D+05 3-0.276744D+05-0.801335D+06 0.887960D+02 0.189652D+05 0.311032D+07 46 47 48 49 50 1 0.723421D+03 0.288096D+03 0.220340D+05-0.525459D+03 0.289571D+03 2 0.288096D+03-0.414036D+03 0.808753D+04 0.289571D+03 0.570743D+03 3 0.220340D+05 0.808753D+04-0.599053D+06 0.854773D+04 0.194040D+05 51 52 53 54 55 1 0.854773D+04-0.364677D+03-0.251454D+03 0.151362D+05-0.726506D+03 2 0.194040D+05-0.251454D+03-0.289524D+03 0.134471D+05 0.289803D+03 3-0.561171D+06 0.151362D+05 0.134471D+05-0.309620D+07 0.225913D+05 56 57 58 59 60 1 0.289803D+03 0.225913D+05-0.518125D+03-0.288093D+03-0.869400D+04 2 0.405459D+03-0.857479D+04-0.288093D+03 0.579349D+03 0.196724D+05 3-0.857479D+04 0.580942D+06-0.869400D+04 0.196724D+05-0.558491D+06 61 62 63 64 65 1-0.378176D+03 0.262528D+03-0.156869D+05-0.716619D+03-0.286691D+03 2 0.262528D+03-0.297081D+03 0.135370D+05-0.286691D+03 0.414208D+03 3-0.156869D+05 0.135370D+05-0.307193D+07 0.225343D+05 0.817971D+04 66 67 68 69 70 1 0.225343D+05 0.528003D+03-0.286547D+03 0.843554D+04-0.369277D+03 2 0.817971D+04-0.286547D+03-0.570497D+03 0.196797D+05-0.253523D+03 3 0.576414D+06 0.843554D+04 0.196797D+05 0.548704D+06-0.153951D+05 71 72 73 74 75 1-0.253523D+03-0.153951D+05 0.733272D+03-0.291103D+03 0.222128D+05 2-0.289716D+03-0.132762D+05-0.291103D+03-0.405459D+03-0.833145D+04 3-0.132762D+05-0.307601D+07 0.222128D+05-0.833145D+04-0.599222D+06 76 77 78 79 80 1 0.515627D+03 0.290924D+03-0.893189D+04-0.373459D+03 0.260558D+03 2 0.290924D+03-0.579225D+03 0.196164D+05 0.260558D+03-0.297208D+03 3-0.893189D+04 0.196164D+05 0.555567D+06 0.153193D+05-0.136533D+05 81 82 83 84 85 1 0.153193D+05 0.932744D+01-0.782954D+03-0.133301D+05 0.325874D+03 2-0.136533D+05-0.782954D+03 0.100592D+02 0.326950D+03-0.904342D+00 3-0.308308D+07-0.133301D+05 0.326950D+03 0.453133D+04 0.134416D+03 86 87 88 89 90 1-0.904342D+00 0.134416D+03 0.768095D+02-0.562868D+01 0.399620D+03 2-0.469358D+03-0.275698D+05-0.562868D+01 0.518523D+03-0.190425D+05 3-0.275698D+05 0.811086D+06 0.399620D+03-0.190425D+05 0.311669D+07 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1-0.720366D+00 0.143642D+00-0.301457D+03 0.849676D+00-0.302294D+00 2 0.143642D+00-0.355455D+00 0.289309D+01-0.302294D+00 0.813938D+00 3-0.301457D+03 0.289309D+01-0.783308D-02 0.298487D+01-0.258204D+03 6 7 8 9 10 1 0.298487D+01 0.809083D+04-0.881572D+02-0.857106D-01 0.963481D+00 2-0.258204D+03-0.881572D+02 0.635515D+04-0.430191D+00-0.105946D+00 3 0.924394D-01-0.857106D-01-0.430191D+00-0.295803D+02 0.306349D+03 11 12 13 14 15 1-0.105946D+00 0.306349D+03-0.778398D+00 0.115955D+00-0.228568D+01 2 0.214105D+00-0.238212D+01 0.115955D+00-0.861288D+00 0.252123D+03 3-0.238212D+01 0.828133D-02-0.228568D+01 0.252123D+03-0.910116D-01 16 17 18 19 20 1-0.801459D+04 0.940209D+02 0.885150D-01 0.151054D+05-0.110149D+03 2 0.940209D+02-0.639429D+04 0.430594D+00-0.110149D+03 0.153573D+04 3 0.885150D-01 0.430594D+00 0.300673D+02-0.240954D+03 0.132343D+01 21 22 23 24 25 1-0.240954D+03-0.247166D+02 0.262447D+04-0.142134D+01-0.110452D+04 2 0.132343D+01 0.262447D+04-0.385998D+02 0.989773D+02 0.109092D+02 3 0.112485D+03-0.142134D+01 0.989773D+02-0.117265D+00 0.243104D+03 26 27 28 29 30 1 0.109092D+02 0.243104D+03-0.151091D+05 0.109932D+03-0.241035D+03 2-0.517130D+03-0.155132D+01 0.109932D+03-0.153587D+04 0.151471D+01 3-0.155132D+01-0.104899D+03-0.241035D+03 0.151471D+01-0.112582D+03 31 32 33 34 35 1 0.246172D+02-0.262496D+04-0.112456D+01-0.110365D+04 0.108752D+02 2-0.262496D+04 0.384366D+02 0.989689D+02 0.108752D+02-0.517568D+03 3-0.112456D+01 0.989689D+02 0.630297D-01-0.243186D+03 0.163168D+01 36 37 38 39 40 1-0.243186D+03 0.469241D+02-0.279522D+04 0.109788D+03-0.212891D+04 2 0.163168D+01-0.279522D+04 0.254781D+02-0.117512D+01 0.105685D+03 3-0.104829D+03 0.109788D+03-0.117512D+01 0.563113D-01 0.141278D+01 41 42 43 44 45 1 0.105685D+03 0.141278D+01-0.692277D+03 0.104841D+02 0.147276D+01 2-0.122924D+05-0.219631D+03 0.104841D+02-0.828584D+03-0.212352D+03 3-0.219631D+03-0.110976D+03 0.147276D+01-0.212352D+03-0.103675D+03 46 47 48 49 50 1-0.830845D+04-0.403040D+04 0.637596D+02-0.398712D+04-0.414592D+04 2-0.403040D+04-0.303146D+04 0.155211D+03-0.414592D+04-0.645969D+04 3 0.637596D+02 0.155211D+03-0.791975D+02 0.179804D+03 0.616989D+02 51 52 53 54 55 1 0.179804D+03 0.876818D+03 0.166238D+03-0.170618D+03 0.838070D+04 2 0.616989D+02 0.166238D+03 0.680211D+03-0.149992D+03-0.416441D+04 3-0.781007D+02-0.170618D+03-0.149992D+03 0.104179D+03 0.654257D+02 56 57 58 59 60 1-0.416441D+04 0.654257D+02-0.409189D+04 0.427451D+04-0.180417D+03 2 0.312352D+04-0.155706D+03 0.427451D+04-0.653194D+04 0.634444D+02 3-0.155706D+03 0.794055D+02-0.180417D+03 0.634444D+02-0.782424D+02 61 62 63 64 65 1 0.882851D+03-0.190144D+03 0.173141D+03 0.830993D+04 0.403122D+04 2-0.190144D+03 0.685383D+03-0.152297D+03 0.403122D+04 0.303153D+04 3 0.173141D+03-0.152297D+03 0.104265D+03 0.633125D+02 0.154770D+03 66 67 68 69 70 1 0.633125D+02 0.398744D+04 0.414678D+04 0.179311D+03 0.876260D+03 2 0.154770D+03 0.414678D+04 0.645984D+04 0.608801D+02 0.165926D+03 3 0.792276D+02 0.179311D+03 0.608801D+02 0.781136D+02 0.170783D+03 71 72 73 74 75 1 0.165926D+03 0.170783D+03-0.837796D+04 0.416381D+04 0.648177D+02 2 0.679640D+03 0.149863D+03 0.416381D+04-0.312283D+04-0.155272D+03 3 0.149863D+03 0.104044D+03 0.648177D+02-0.155272D+03-0.792707D+02 76 77 78 79 80 1 0.409051D+04-0.427378D+04-0.179785D+03 0.882352D+03-0.190781D+03 2-0.427378D+04 0.653149D+04 0.626228D+02-0.190781D+03 0.685293D+03 3-0.179785D+03 0.626228D+02 0.782260D+02-0.173010D+03 0.152289D+03 81 82 83 84 85 1-0.173010D+03-0.476947D+02 0.279518D+04 0.109482D+03 0.213000D+04 2 0.152289D+03 0.279518D+04-0.259493D+02-0.117293D+01-0.106592D+03 3 0.104229D+03 0.109482D+03-0.117293D+01-0.125121D+00 0.152316D+01 86 87 88 89 90 1-0.106592D+03 0.152316D+01-0.693226D+03 0.107249D+02-0.169161D+01 2 0.122929D+05-0.221251D+03 0.107249D+02-0.828995D+03 0.212409D+03 3-0.221251D+03 0.111032D+03-0.169161D+01 0.212409D+03-0.103795D+03 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1 0.229734D+02-0.443988D+01 0.153800D+05 0.217425D+00 0.134038D+02 2-0.443988D+01-0.360752D+00 0.169612D+02 0.134038D+02-0.101351D+02 3 0.153800D+05 0.169612D+02 0.103153D+02 0.168755D+02 0.157195D+05 6 7 8 9 10 1 0.168755D+02 0.221556D+05 0.420122D+02-0.248714D+02-0.243063D+02 2 0.157195D+05 0.420122D+02 0.231935D+05 0.141915D+02 0.501470D+01 3 0.734131D+00-0.248714D+02 0.141915D+02-0.400059D+05-0.153825D+05 11 12 13 14 15 1 0.501470D+01-0.153825D+05 0.380345D+00-0.119125D+02-0.155284D+02 2 0.195723D+01-0.154279D+02-0.119125D+02 0.964871D+01-0.157507D+05 3-0.154279D+02-0.102818D+02-0.155284D+02-0.157507D+05-0.661343D+00 16 17 18 19 20 1-0.221602D+05-0.471139D+02 0.249765D+02 0.557380D+05 0.612393D+02 2-0.471139D+02-0.231021D+05-0.141757D+02 0.612393D+02 0.117994D+05 3 0.249765D+02-0.141757D+02 0.400543D+05 0.186678D+05 0.916604D+01 21 22 23 24 25 1 0.186678D+05-0.109411D+02-0.253271D+04-0.149440D+02 0.494233D+05 2 0.916604D+01-0.253271D+04 0.376873D+01-0.115287D+05 0.564855D+02 3 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