Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 2856. 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.01, 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: IA32W-G03RevD.01 13-Oct-2005 16-Feb-2008 ****************************************** %chk=cdc.chk %mem=1700mb ------------------------------------------------------------------- #p B3LYP/GEN PSEUDO=READ opt GFinput GFprint iop(6/7= 3) scf=(save) ------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,36=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,36=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Feb 16 22:37:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l101.exe) ------------------ Optimised geometry ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 7 0.7164 -0.17587 -0.01926 6 -0.4225 0.76042 -0.02169 7 -1.36333 1.69904 -0.02553 6 0.34603 -1.61125 -0.01153 16 1.87421 -2.73972 -0.00419 16 -1.40292 -2.36186 -0.00826 80 3.22321 -0.62548 -0.00187 80 -2.93878 -0.38547 -0.00334 6 -7.2547 2.32424 0.03139 6 -7.30356 0.80386 0.03255 6 -6.00562 0.00919 0.0213 6 -4.67774 0.71214 0.00878 6 -4.62435 2.2112 0.00739 6 -5.90709 3.0303 0.01871 6 4.74964 3.61169 -0.08037 6 3.86549 2.37296 -0.08322 6 4.46799 1.00076 0.00196 6 5.95853 0.84492 0.09176 6 6.86774 2.06544 0.09844 6 6.26033 3.45775 0.01202 1 -8.2244 2.93206 0.04007 1 -8.3119 0.26292 0.04206 1 -6.06241 -1.12744 0.02269 1 -3.61728 2.74206 -0.00218 1 -5.85961 4.17387 0.01793 1 4.28226 4.65466 -0.14588 1 2.73642 2.50563 -0.15009 1 6.431 -0.18867 0.15659 1 8.00329 1.93967 0.16778 1 6.93506 4.38242 0.01617 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= 14 12 14 12 32 32 202 202 12 12 AtmWgt= 14.0030740 12.0000000 14.0030740 12.0000000 31.9720718 31.9720718 201.9706000 201.9706000 12.0000000 12.0000000 NucSpn= 2 0 2 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat Feb 16 22:37:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4744 estimate D2E/DX2 ! ! R2 R(1,4) 1.4824 estimate D2E/DX2 ! ! R3 R(1,7) 2.5469 estimate D2E/DX2 ! ! R4 R(2,3) 1.329 estimate D2E/DX2 ! ! R5 R(4,5) 1.8997 estimate D2E/DX2 ! ! R6 R(4,6) 1.9032 estimate D2E/DX2 ! ! R7 R(5,7) 2.508 estimate D2E/DX2 ! ! R8 R(6,8) 2.503 estimate D2E/DX2 ! ! R9 R(7,17) 2.048 estimate D2E/DX2 ! ! R10 R(8,12) 2.0564 estimate D2E/DX2 ! ! R11 R(9,10) 1.5212 estimate D2E/DX2 ! ! R12 R(9,14) 1.5214 estimate D2E/DX2 ! ! R13 R(9,21) 1.1445 estimate D2E/DX2 ! ! R14 R(10,11) 1.5219 estimate D2E/DX2 ! ! R15 R(10,22) 1.1443 estimate D2E/DX2 ! ! R16 R(11,12) 1.5025 estimate D2E/DX2 ! ! R17 R(11,23) 1.138 estimate D2E/DX2 ! ! R18 R(12,13) 1.5 estimate D2E/DX2 ! ! R19 R(13,14) 1.522 estimate D2E/DX2 ! ! R20 R(13,24) 1.1385 estimate D2E/DX2 ! ! R21 R(14,25) 1.1446 estimate D2E/DX2 ! ! R22 R(15,16) 1.5219 estimate D2E/DX2 ! ! R23 R(15,20) 1.5213 estimate D2E/DX2 ! ! R24 R(15,26) 1.1448 estimate D2E/DX2 ! ! R25 R(16,17) 1.5011 estimate D2E/DX2 ! ! R26 R(16,27) 1.1388 estimate D2E/DX2 ! ! R27 R(17,18) 1.5014 estimate D2E/DX2 ! ! R28 R(18,19) 1.522 estimate D2E/DX2 ! ! R29 R(18,28) 1.1383 estimate D2E/DX2 ! ! R30 R(19,20) 1.5215 estimate D2E/DX2 ! ! R31 R(19,29) 1.1446 estimate D2E/DX2 ! ! R32 R(20,30) 1.1447 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.9555 estimate D2E/DX2 ! ! A2 A(2,1,7) 150.7433 estimate D2E/DX2 ! ! A3 A(4,1,7) 94.2979 estimate D2E/DX2 ! ! A4 A(1,4,5) 111.9764 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.6964 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.3272 estimate D2E/DX2 ! ! A7 A(4,5,7) 86.0963 estimate D2E/DX2 ! ! A8 A(4,6,8) 104.623 estimate D2E/DX2 ! ! A9 A(1,7,5) 67.6283 estimate D2E/DX2 ! ! A10 A(1,7,17) 117.2637 estimate D2E/DX2 ! ! A11 A(6,8,12) 160.1093 estimate D2E/DX2 ! ! A12 A(10,9,14) 119.4913 estimate D2E/DX2 ! ! A13 A(10,9,21) 120.2379 estimate D2E/DX2 ! ! A14 A(14,9,21) 120.2707 estimate D2E/DX2 ! ! A15 A(9,10,11) 119.6354 estimate D2E/DX2 ! ! A16 A(9,10,22) 120.0516 estimate D2E/DX2 ! ! A17 A(11,10,22) 120.313 estimate D2E/DX2 ! ! A18 A(10,11,12) 120.629 estimate D2E/DX2 ! ! A19 A(10,11,23) 118.615 estimate D2E/DX2 ! ! A20 A(12,11,23) 120.7559 estimate D2E/DX2 ! ! A21 A(8,12,11) 119.8463 estimate D2E/DX2 ! ! A22 A(8,12,13) 120.2186 estimate D2E/DX2 ! ! A23 A(11,12,13) 119.9351 estimate D2E/DX2 ! ! A24 A(12,13,14) 120.519 estimate D2E/DX2 ! ! A25 A(12,13,24) 119.8344 estimate D2E/DX2 ! ! A26 A(14,13,24) 119.6466 estimate D2E/DX2 ! ! A27 A(9,14,13) 119.7901 estimate D2E/DX2 ! ! A28 A(9,14,25) 120.0282 estimate D2E/DX2 ! ! A29 A(13,14,25) 120.1817 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.6467 estimate D2E/DX2 ! ! A31 A(16,15,26) 120.2817 estimate D2E/DX2 ! ! A32 A(20,15,26) 120.0716 estimate D2E/DX2 ! ! A33 A(15,16,17) 120.7152 estimate D2E/DX2 ! ! A34 A(15,16,27) 118.7688 estimate D2E/DX2 ! ! A35 A(17,16,27) 120.516 estimate D2E/DX2 ! ! A36 A(7,17,16) 118.8053 estimate D2E/DX2 ! ! A37 A(7,17,18) 121.4077 estimate D2E/DX2 ! ! A38 A(16,17,18) 119.7868 estimate D2E/DX2 ! ! A39 A(17,18,19) 120.6711 estimate D2E/DX2 ! ! A40 A(17,18,28) 120.6462 estimate D2E/DX2 ! ! A41 A(19,18,28) 118.6827 estimate D2E/DX2 ! ! A42 A(18,19,20) 119.6772 estimate D2E/DX2 ! ! A43 A(18,19,29) 120.3194 estimate D2E/DX2 ! ! A44 A(20,19,29) 120.0034 estimate D2E/DX2 ! ! A45 A(15,20,19) 119.503 estimate D2E/DX2 ! ! A46 A(15,20,30) 120.2526 estimate D2E/DX2 ! ! A47 A(19,20,30) 120.2444 estimate D2E/DX2 ! ! A48 L(1,2,3,4,-1) 185.5092 estimate D2E/DX2 ! ! A49 L(1,2,3,4,-2) 180.0971 estimate D2E/DX2 ! ! A50 L(5,7,17,1,-2) 179.9775 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.8469 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.142 estimate D2E/DX2 ! ! D3 D(7,1,4,5) -0.2969 estimate D2E/DX2 ! ! D4 D(7,1,4,6) 179.692 estimate D2E/DX2 ! ! D5 D(2,1,7,5) 179.3906 estimate D2E/DX2 ! ! D6 D(2,1,7,17) -0.5869 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 0.2256 estimate D2E/DX2 ! ! D8 D(4,1,7,17) -179.7519 estimate D2E/DX2 ! ! D9 D(1,4,5,7) 0.3014 estimate D2E/DX2 ! ! D10 D(6,4,5,7) -179.6884 estimate D2E/DX2 ! ! D11 D(1,4,6,8) -0.3926 estimate D2E/DX2 ! ! D12 D(5,4,6,8) 179.5955 estimate D2E/DX2 ! ! D13 D(4,5,7,1) -0.1759 estimate D2E/DX2 ! ! D14 D(4,5,17,16) -3.6396 estimate D2E/DX2 ! ! D15 D(4,5,17,18) 176.3555 estimate D2E/DX2 ! ! D16 D(4,6,8,12) -179.3909 estimate D2E/DX2 ! ! D17 D(1,7,17,16) -3.3869 estimate D2E/DX2 ! ! D18 D(1,7,17,18) 176.432 estimate D2E/DX2 ! ! D19 D(6,8,12,11) -0.2457 estimate D2E/DX2 ! ! D20 D(6,8,12,13) 179.6557 estimate D2E/DX2 ! ! D21 D(14,9,10,11) 0.0113 estimate D2E/DX2 ! ! D22 D(14,9,10,22) 179.9992 estimate D2E/DX2 ! ! D23 D(21,9,10,11) -179.9839 estimate D2E/DX2 ! ! D24 D(21,9,10,22) 0.004 estimate D2E/DX2 ! ! D25 D(10,9,14,13) -0.0018 estimate D2E/DX2 ! ! D26 D(10,9,14,25) -179.9889 estimate D2E/DX2 ! ! D27 D(21,9,14,13) 179.9934 estimate D2E/DX2 ! ! D28 D(21,9,14,25) 0.0063 estimate D2E/DX2 ! ! D29 D(9,10,11,12) -0.0125 estimate D2E/DX2 ! ! D30 D(9,10,11,23) 179.9803 estimate D2E/DX2 ! ! D31 D(22,10,11,12) 179.9996 estimate D2E/DX2 ! ! D32 D(22,10,11,23) -0.0076 estimate D2E/DX2 ! ! D33 D(10,11,12,8) 179.9056 estimate D2E/DX2 ! ! D34 D(10,11,12,13) 0.0039 estimate D2E/DX2 ! ! D35 D(23,11,12,8) -0.0871 estimate D2E/DX2 ! ! D36 D(23,11,12,13) -179.9887 estimate D2E/DX2 ! ! D37 D(8,12,13,14) -179.8955 estimate D2E/DX2 ! ! D38 D(8,12,13,24) 0.1028 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0057 estimate D2E/DX2 ! ! D40 D(11,12,13,24) -179.9959 estimate D2E/DX2 ! ! D41 D(12,13,14,9) -0.0068 estimate D2E/DX2 ! ! D42 D(12,13,14,25) 179.9803 estimate D2E/DX2 ! ! D43 D(24,13,14,9) 179.9949 estimate D2E/DX2 ! ! D44 D(24,13,14,25) -0.0181 estimate D2E/DX2 ! ! D45 D(20,15,16,17) -0.0969 estimate D2E/DX2 ! ! D46 D(20,15,16,27) 179.8364 estimate D2E/DX2 ! ! D47 D(26,15,16,17) 179.9858 estimate D2E/DX2 ! ! D48 D(26,15,16,27) -0.0809 estimate D2E/DX2 ! ! D49 D(16,15,20,19) 0.0862 estimate D2E/DX2 ! ! D50 D(16,15,20,30) -179.9318 estimate D2E/DX2 ! ! D51 D(26,15,20,19) -179.9964 estimate D2E/DX2 ! ! D52 D(26,15,20,30) -0.0143 estimate D2E/DX2 ! ! D53 D(15,16,17,7) 179.8531 estimate D2E/DX2 ! ! D54 D(15,16,17,18) 0.0312 estimate D2E/DX2 ! ! D55 D(27,16,17,7) -0.079 estimate D2E/DX2 ! ! D56 D(27,16,17,18) -179.9009 estimate D2E/DX2 ! ! D57 D(7,17,18,19) -179.7724 estimate D2E/DX2 ! ! D58 D(7,17,18,28) 0.2048 estimate D2E/DX2 ! ! D59 D(16,17,18,19) 0.0448 estimate D2E/DX2 ! ! D60 D(16,17,18,28) -179.978 estimate D2E/DX2 ! ! D61 D(17,18,19,20) -0.0543 estimate D2E/DX2 ! ! D62 D(17,18,19,29) 179.9614 estimate D2E/DX2 ! ! D63 D(28,18,19,20) 179.968 estimate D2E/DX2 ! ! D64 D(28,18,19,29) -0.0162 estimate D2E/DX2 ! ! D65 D(18,19,20,15) -0.0119 estimate D2E/DX2 ! ! D66 D(18,19,20,30) -179.9939 estimate D2E/DX2 ! ! D67 D(29,19,20,15) 179.9725 estimate D2E/DX2 ! ! D68 D(29,19,20,30) -0.0096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 160 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 22:37:55 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.716399 -0.175868 -0.019263 2 6 0 -0.422502 0.760424 -0.021687 3 7 0 -1.363326 1.699037 -0.025525 4 6 0 0.346032 -1.611246 -0.011527 5 16 0 1.874207 -2.739724 -0.004192 6 16 0 -1.402918 -2.361862 -0.008261 7 80 0 3.223208 -0.625477 -0.001871 8 80 0 -2.938780 -0.385470 -0.003344 9 6 0 -7.254703 2.324241 0.031388 10 6 0 -7.303559 0.803858 0.032552 11 6 0 -6.005618 0.009189 0.021296 12 6 0 -4.677742 0.712137 0.008775 13 6 0 -4.624347 2.211197 0.007385 14 6 0 -5.907093 3.030299 0.018709 15 6 0 4.749643 3.611687 -0.080366 16 6 0 3.865492 2.372962 -0.083219 17 6 0 4.467990 1.000760 0.001957 18 6 0 5.958531 0.844918 0.091755 19 6 0 6.867738 2.065439 0.098439 20 6 0 6.260332 3.457754 0.012015 21 1 0 -8.224401 2.932055 0.040068 22 1 0 -8.311900 0.262923 0.042058 23 1 0 -6.062415 -1.127436 0.022691 24 1 0 -3.617276 2.742055 -0.002180 25 1 0 -5.859614 4.173866 0.017927 26 1 0 4.282255 4.654664 -0.145879 27 1 0 2.736415 2.505632 -0.150085 28 1 0 6.431004 -0.188673 0.156587 29 1 0 8.003291 1.939673 0.167775 30 1 0 6.935060 4.382424 0.016168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474362 0.000000 3 N 2.800101 1.328969 0.000000 4 C 1.482411 2.493104 3.725597 0.000000 5 S 2.813202 4.186432 5.494058 1.899693 0.000000 6 S 3.044700 3.272624 4.061129 1.903224 3.298840 7 Hg 2.546869 3.900297 5.142005 3.041377 2.507957 8 Hg 3.661218 2.764971 2.612990 3.506078 5.357925 9 C 8.354135 7.009088 5.924731 8.559268 10.439445 10 C 8.079745 6.881408 6.007586 8.021902 9.838176 11 C 6.724686 5.633594 4.940511 6.555177 8.345587 12 C 5.466818 4.255623 3.458396 5.535054 7.405643 13 C 5.849988 4.445345 3.301159 6.270255 8.169636 14 C 7.358777 5.935883 4.734980 7.787582 9.687225 15 C 5.533206 5.906287 6.405437 6.831951 6.972400 16 C 4.051841 4.581589 5.272385 5.316545 5.487351 17 C 3.931837 4.896451 5.873039 4.879887 4.551809 18 C 5.341748 6.382601 7.372439 6.127279 5.435123 19 C 6.547998 7.407098 8.240148 7.487507 6.930763 20 C 6.628679 7.206733 7.823980 7.789368 7.592568 21 H 9.465760 8.098730 6.971297 9.700339 11.582440 22 H 9.039164 7.905326 7.095750 8.858621 10.619548 23 H 6.845404 5.947655 5.483859 6.426775 8.098775 24 H 5.224491 3.759498 2.483691 5.887200 7.759271 25 H 7.884511 6.419918 5.132570 8.484010 10.373534 26 H 6.005448 6.108622 6.373602 7.400914 7.777901 27 H 3.359765 3.611232 4.180190 4.762543 5.317748 28 H 5.717324 6.921207 8.021733 6.251309 5.224759 29 H 7.590079 8.510024 9.371701 8.442440 7.713106 30 H 7.710449 8.200856 8.721555 8.907308 8.737141 6 7 8 9 10 6 S 0.000000 7 Hg 4.941267 0.000000 8 Hg 2.503003 6.166660 0.000000 9 C 7.496967 10.885245 5.096168 0.000000 10 C 6.696343 10.623418 4.524056 1.521168 0.000000 11 C 5.177606 9.250652 3.092225 2.630548 1.521932 12 C 4.491573 8.013385 2.056423 3.039756 2.627526 13 C 5.593811 8.344515 3.095792 2.632893 3.026452 14 C 7.025932 9.835015 4.525356 1.521424 2.628183 15 C 8.575692 4.504412 8.665740 12.073704 12.376443 16 C 7.083807 3.067537 7.342578 11.120892 11.279326 17 C 6.765714 2.047961 7.535377 11.797203 11.773235 18 C 8.030216 3.106899 8.982485 13.295924 13.262286 19 C 9.381691 4.531411 10.108665 14.124971 14.227494 20 C 9.622564 5.088918 9.969667 13.562500 13.821097 21 H 8.634844 11.987725 6.240645 1.144477 2.318885 22 H 7.390944 11.569352 5.412291 2.316638 1.144313 23 H 4.820340 9.299213 3.210652 3.651808 2.295742 24 H 5.563577 7.624467 3.200277 3.661498 4.164913 25 H 7.910662 10.272864 5.414727 2.316801 3.666353 26 H 9.031709 5.387226 8.807191 11.771308 12.210308 27 H 6.391141 3.172188 6.370859 9.994412 10.184816 28 H 8.131436 3.241275 9.373215 13.915063 13.770938 29 H 10.344610 5.427519 11.187694 15.263449 15.349528 30 H 10.724172 6.233558 10.964758 14.338261 14.681440 11 12 13 14 15 11 C 0.000000 12 C 1.502514 0.000000 13 C 2.599412 1.500011 0.000000 14 C 3.022717 2.623981 1.522003 0.000000 15 C 11.343014 9.863616 9.478437 10.673043 0.000000 16 C 10.150722 8.703657 8.491863 9.795198 1.521897 17 C 10.520459 9.150288 9.172556 10.571739 2.627365 18 C 11.993509 10.637425 10.671042 12.065416 3.024243 19 C 13.036771 11.624869 11.493370 12.811464 2.628532 20 C 12.741515 11.277406 10.955828 12.174933 1.521319 21 H 3.669672 4.184233 3.671661 2.319488 12.992391 22 H 2.320291 3.661967 4.170734 3.666335 13.484551 23 H 1.138044 2.302508 3.635209 4.160637 11.805529 24 H 3.629502 2.290257 1.138461 2.307982 8.412354 25 H 4.167237 3.657933 2.319066 1.144552 10.624596 26 H 11.289319 9.790249 9.236968 10.319325 1.144790 27 H 9.093115 7.629652 7.368331 8.661062 2.298109 28 H 12.438932 11.146190 11.313816 12.751840 4.162434 29 H 14.142056 12.741300 12.631575 13.953869 3.666528 30 H 13.659662 12.179008 11.761556 12.913138 2.319354 16 17 18 19 20 16 C 0.000000 17 C 1.501065 0.000000 18 C 2.597373 1.501354 0.000000 19 C 3.023417 2.627097 1.521964 0.000000 20 C 2.630799 3.041284 2.631417 1.521497 0.000000 21 H 12.103442 12.838541 14.335772 15.117112 14.494297 22 H 12.359484 12.801234 14.282380 15.286388 14.918371 23 H 10.527457 10.743327 12.181876 13.318748 13.148162 24 H 7.492304 8.270650 9.762378 10.507305 9.903513 25 H 9.890964 10.804085 12.278269 12.901063 12.141085 26 H 2.320298 3.661607 4.168997 3.667220 2.317394 27 H 1.138810 2.299154 3.632972 4.162135 3.653875 28 H 3.633364 2.300453 1.138308 2.296767 3.653281 29 H 4.167987 3.661613 2.320627 1.144598 2.316622 30 H 3.670158 4.185963 3.670595 2.319422 1.144679 21 22 23 24 25 21 H 0.000000 22 H 2.670567 0.000000 23 H 4.599343 2.644552 0.000000 24 H 4.611235 5.309195 4.577366 0.000000 25 H 2.671105 4.616250 5.305182 2.660558 0.000000 26 H 12.626100 13.339245 11.852143 8.129041 10.154581 27 H 10.970756 11.275279 9.520948 6.359808 8.758022 28 H 14.984439 14.750264 12.529354 10.468157 13.042633 29 H 16.258509 16.401608 14.396954 11.649475 14.042586 30 H 15.228703 15.793693 14.117116 10.679089 12.796374 26 27 28 29 30 26 H 0.000000 27 H 2.647258 0.000000 28 H 5.307214 4.582937 0.000000 29 H 4.616889 5.306725 2.646142 0.000000 30 H 2.671656 4.602022 4.600947 2.670418 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.716399 -0.175868 -0.019263 2 6 0 -0.422502 0.760424 -0.021687 3 7 0 -1.363326 1.699037 -0.025525 4 6 0 0.346032 -1.611246 -0.011527 5 16 0 1.874207 -2.739724 -0.004192 6 16 0 -1.402918 -2.361862 -0.008261 7 80 0 3.223208 -0.625477 -0.001871 8 80 0 -2.938780 -0.385470 -0.003344 9 6 0 -7.254703 2.324241 0.031388 10 6 0 -7.303559 0.803858 0.032552 11 6 0 -6.005618 0.009189 0.021296 12 6 0 -4.677742 0.712137 0.008775 13 6 0 -4.624347 2.211197 0.007385 14 6 0 -5.907093 3.030299 0.018709 15 6 0 4.749643 3.611687 -0.080366 16 6 0 3.865492 2.372962 -0.083219 17 6 0 4.467990 1.000760 0.001957 18 6 0 5.958531 0.844918 0.091755 19 6 0 6.867738 2.065439 0.098439 20 6 0 6.260332 3.457754 0.012015 21 1 0 -8.224401 2.932055 0.040068 22 1 0 -8.311900 0.262923 0.042058 23 1 0 -6.062415 -1.127436 0.022691 24 1 0 -3.617276 2.742055 -0.002180 25 1 0 -5.859614 4.173866 0.017927 26 1 0 4.282255 4.654664 -0.145879 27 1 0 2.736415 2.505632 -0.150085 28 1 0 6.431004 -0.188673 0.156587 29 1 0 8.003291 1.939673 0.167775 30 1 0 6.935060 4.382424 0.016168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678885 0.0546189 0.0475630 Leave Link 202 at Sat Feb 16 22:37:58 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) General basis read from cards: (5D, 7F) Centers: 2 4 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 29 30 1 3 5 6 6-31G* **** Centers: 7 8 cep-121G **** AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 7 0 SP 5 1.00 0.000000000000 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 SP 1 1.00 0.000000000000 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 D 1 1.00 0.000000000000 0.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1674000000D+00 0.1000000000D+01 **** 8 0 SP 5 1.00 0.000000000000 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 SP 1 1.00 0.000000000000 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 D 1 1.00 0.000000000000 0.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1674000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.353798174853 -0.332342012437 -0.036401781920 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 1.353798174853 -0.332342012437 -0.036401781920 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 1.353798174853 -0.332342012437 -0.036401781920 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 14 1.353798174853 -0.332342012437 -0.036401781920 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 15 - 15 -0.798412796425 1.436993463992 -0.040982478068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 16 - 19 -0.798412796425 1.436993463992 -0.040982478068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 20 - 23 -0.798412796425 1.436993463992 -0.040982478068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 24 - 28 -0.798412796425 1.436993463992 -0.040982478068 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 29 - 29 -2.576312484245 3.210714992161 -0.048235246970 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 30 - 33 -2.576312484245 3.210714992161 -0.048235246970 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 34 - 37 -2.576312484245 3.210714992161 -0.048235246970 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 38 - 42 -2.576312484245 3.210714992161 -0.048235246970 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 43 - 43 0.653905956847 -3.044813326199 -0.021782860548 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 44 - 47 0.653905956847 -3.044813326199 -0.021782860548 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 48 - 51 0.653905956847 -3.044813326199 -0.021782860548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 52 - 56 0.653905956847 -3.044813326199 -0.021782860548 0.8000000000D+00 0.1000000000D+01 Atom S5 Shell 17 S 6 bf 57 - 57 3.541738176642 -5.177327714545 -0.007921719355 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S5 Shell 18 SP 6 bf 58 - 61 3.541738176642 -5.177327714545 -0.007921719355 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S5 Shell 19 SP 3 bf 62 - 65 3.541738176642 -5.177327714545 -0.007921719355 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S5 Shell 20 SP 1 bf 66 - 69 3.541738176642 -5.177327714545 -0.007921719355 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S5 Shell 21 D 1 bf 70 - 74 3.541738176642 -5.177327714545 -0.007921719355 0.6500000000D+00 0.1000000000D+01 Atom S6 Shell 22 S 6 bf 75 - 75 -2.651130574992 -4.463271974831 -0.015611014994 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S6 Shell 23 SP 6 bf 76 - 79 -2.651130574992 -4.463271974831 -0.015611014994 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S6 Shell 24 SP 3 bf 80 - 83 -2.651130574992 -4.463271974831 -0.015611014994 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S6 Shell 25 SP 1 bf 84 - 87 -2.651130574992 -4.463271974831 -0.015611014994 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S6 Shell 26 D 1 bf 88 - 92 -2.651130574992 -4.463271974831 -0.015611014994 0.6500000000D+00 0.1000000000D+01 Atom Hg7 Shell 27 SP 5 bf 93 - 96 6.090980648962 -1.181979922903 -0.003535664998 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 Atom Hg7 Shell 28 SP 1 bf 97 - 100 6.090980648962 -1.181979922903 -0.003535664998 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 Atom Hg7 Shell 29 SP 1 bf 101 - 104 6.090980648962 -1.181979922903 -0.003535664998 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 Atom Hg7 Shell 30 SP 1 bf 105 - 108 6.090980648962 -1.181979922903 -0.003535664998 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 Atom Hg7 Shell 31 D 3 bf 109 - 113 6.090980648962 -1.181979922903 -0.003535664998 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 Atom Hg7 Shell 32 D 1 bf 114 - 118 6.090980648962 -1.181979922903 -0.003535664998 0.3700000000D+00 0.1000000000D+01 Atom Hg7 Shell 33 D 1 bf 119 - 123 6.090980648962 -1.181979922903 -0.003535664998 0.1674000000D+00 0.1000000000D+01 Atom Hg8 Shell 34 SP 5 bf 124 - 127 -5.553489108376 -0.728432341266 -0.006319231594 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 Atom Hg8 Shell 35 SP 1 bf 128 - 131 -5.553489108376 -0.728432341266 -0.006319231594 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 Atom Hg8 Shell 36 SP 1 bf 132 - 135 -5.553489108376 -0.728432341266 -0.006319231594 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 Atom Hg8 Shell 37 SP 1 bf 136 - 139 -5.553489108376 -0.728432341266 -0.006319231594 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 Atom Hg8 Shell 38 D 3 bf 140 - 144 -5.553489108376 -0.728432341266 -0.006319231594 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 Atom Hg8 Shell 39 D 1 bf 145 - 149 -5.553489108376 -0.728432341266 -0.006319231594 0.3700000000D+00 0.1000000000D+01 Atom Hg8 Shell 40 D 1 bf 150 - 154 -5.553489108376 -0.728432341266 -0.006319231594 0.1674000000D+00 0.1000000000D+01 Atom C9 Shell 41 S 6 bf 155 - 155 -13.709401557667 4.392179407831 0.059314736490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 42 SP 3 bf 156 - 159 -13.709401557667 4.392179407831 0.059314736490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 43 SP 1 bf 160 - 163 -13.709401557667 4.392179407831 0.059314736490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 44 D 1 bf 164 - 168 -13.709401557667 4.392179407831 0.059314736490 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 45 S 6 bf 169 - 169 -13.801726037753 1.519071919807 0.061514377710 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 46 SP 3 bf 170 - 173 -13.801726037753 1.519071919807 0.061514377710 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 47 SP 1 bf 174 - 177 -13.801726037753 1.519071919807 0.061514377710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 48 D 1 bf 178 - 182 -13.801726037753 1.519071919807 0.061514377710 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 49 S 6 bf 183 - 183 -11.348973020265 0.017365125541 0.040243620346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 50 SP 3 bf 184 - 187 -11.348973020265 0.017365125541 0.040243620346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 51 SP 1 bf 188 - 191 -11.348973020265 0.017365125541 0.040243620346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 52 D 1 bf 192 - 196 -11.348973020265 0.017365125541 0.040243620346 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 53 S 6 bf 197 - 197 -8.839651031171 1.345744314384 0.016582359423 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 54 SP 3 bf 198 - 201 -8.839651031171 1.345744314384 0.016582359423 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 55 SP 1 bf 202 - 205 -8.839651031171 1.345744314384 0.016582359423 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 56 D 1 bf 206 - 210 -8.839651031171 1.345744314384 0.016582359423 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 57 S 6 bf 211 - 211 -8.738749084444 4.178557171995 0.013955640097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 58 SP 3 bf 212 - 215 -8.738749084444 4.178557171995 0.013955640097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 59 SP 1 bf 216 - 219 -8.738749084444 4.178557171995 0.013955640097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 60 D 1 bf 220 - 224 -8.738749084444 4.178557171995 0.013955640097 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 61 S 6 bf 225 - 225 -11.162787713005 5.726435644690 0.035354898838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 62 SP 3 bf 226 - 229 -11.162787713005 5.726435644690 0.035354898838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 63 SP 1 bf 230 - 233 -11.162787713005 5.726435644690 0.035354898838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 64 D 1 bf 234 - 238 -11.162787713005 5.726435644690 0.035354898838 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 65 S 6 bf 239 - 239 8.975524816176 6.825099601439 -0.151869717881 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 66 SP 3 bf 240 - 243 8.975524816176 6.825099601439 -0.151869717881 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 67 SP 1 bf 244 - 247 8.975524816176 6.825099601439 -0.151869717881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 68 D 1 bf 248 - 252 8.975524816176 6.825099601439 -0.151869717881 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 69 S 6 bf 253 - 253 7.304721548777 4.484248607879 -0.157261106541 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 70 SP 3 bf 254 - 257 7.304721548777 4.484248607879 -0.157261106541 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 71 SP 1 bf 258 - 261 7.304721548777 4.484248607879 -0.157261106541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 72 D 1 bf 262 - 266 7.304721548777 4.484248607879 -0.157261106541 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 73 S 6 bf 267 - 267 8.443277746883 1.891162619500 0.003698206642 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 74 SP 3 bf 268 - 271 8.443277746883 1.891162619500 0.003698206642 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 75 SP 1 bf 272 - 275 8.443277746883 1.891162619500 0.003698206642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 76 D 1 bf 276 - 280 8.443277746883 1.891162619500 0.003698206642 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 77 S 6 bf 281 - 281 11.259992026205 1.596663899644 0.173391834016 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 78 SP 3 bf 282 - 285 11.259992026205 1.596663899644 0.173391834016 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 79 SP 1 bf 286 - 289 11.259992026205 1.596663899644 0.173391834016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 80 D 1 bf 290 - 294 11.259992026205 1.596663899644 0.173391834016 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 81 S 6 bf 295 - 295 12.978144271375 3.903114318331 0.186022763495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 82 SP 3 bf 296 - 299 12.978144271375 3.903114318331 0.186022763495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 83 SP 1 bf 300 - 303 12.978144271375 3.903114318331 0.186022763495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 84 D 1 bf 304 - 308 12.978144271375 3.903114318331 0.186022763495 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 85 S 6 bf 309 - 309 11.830313297670 6.534208368507 0.022705072097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 86 SP 3 bf 310 - 313 11.830313297670 6.534208368507 0.022705072097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 87 SP 1 bf 314 - 317 11.830313297670 6.534208368507 0.022705072097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 88 D 1 bf 318 - 322 11.830313297670 6.534208368507 0.022705072097 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 89 S 3 bf 323 - 323 -15.541865202248 5.540781421006 0.075717559332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 90 S 1 bf 324 - 324 -15.541865202248 5.540781421006 0.075717559332 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 91 S 3 bf 325 - 325 -15.707214384505 0.496852926876 0.079478114339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 92 S 1 bf 326 - 326 -15.707214384505 0.496852926876 0.079478114339 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 93 S 3 bf 327 - 327 -11.456303810510 -2.130544840677 0.042879788303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 94 S 1 bf 328 - 328 -11.456303810510 -2.130544840677 0.042879788303 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 95 S 3 bf 329 - 329 -6.835660690016 5.181733394691 -0.004119590374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 96 S 1 bf 330 - 330 -6.835660690016 5.181733394691 -0.004119590374 0.1612777588D+00 0.1000000000D+01 Atom H25 Shell 97 S 3 bf 331 - 331 -11.073065390783 7.887464089853 0.033877133001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H25 Shell 98 S 1 bf 332 - 332 -11.073065390783 7.887464089853 0.033877133001 0.1612777588D+00 0.1000000000D+01 Atom H26 Shell 99 S 3 bf 333 - 333 8.092289511675 8.796040501593 -0.275671346092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H26 Shell 100 S 1 bf 334 - 334 8.092289511675 8.796040501593 -0.275671346092 0.1612777588D+00 0.1000000000D+01 Atom H27 Shell 101 S 3 bf 335 - 335 5.171075236421 4.734958588984 -0.283619534211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H27 Shell 102 S 1 bf 336 - 336 5.171075236421 4.734958588984 -0.283619534211 0.1612777588D+00 0.1000000000D+01 Atom H28 Shell 103 S 3 bf 337 - 337 12.152836588221 -0.356540031084 0.295906558731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H28 Shell 104 S 1 bf 338 - 338 12.152836588221 -0.356540031084 0.295906558731 0.1612777588D+00 0.1000000000D+01 Atom H29 Shell 105 S 3 bf 339 - 339 15.124028450266 3.665451006369 0.317048814717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H29 Shell 106 S 1 bf 340 - 340 15.124028450266 3.665451006369 0.317048814717 0.1612777588D+00 0.1000000000D+01 Atom H30 Shell 107 S 3 bf 341 - 341 13.105364444775 8.281581423845 0.030553104731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H30 Shell 108 S 1 bf 342 - 342 13.105364444775 8.281581423845 0.030553104731 0.1612777588D+00 0.1000000000D+01 =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 7 1.353798 -0.332342 -0.036402 No pseudopotential on this center. 2 6 -0.798413 1.436993 -0.040982 No pseudopotential on this center. 3 7 -2.576312 3.210715 -0.048235 No pseudopotential on this center. 4 6 0.653906 -3.044813 -0.021783 No pseudopotential on this center. 5 16 3.541738 -5.177328 -0.007922 No pseudopotential on this center. 6 16 -2.651131 -4.463272 -0.015611 No pseudopotential on this center. 7 80 20 6.090981 -1.181980 -0.003536 G and up 1 4.8576400 -11.51618000 S - G 0 1.1735700 4.09547000 2 3.7096600 -310.08898000 2 4.1879300 394.68735000 P - G 0 0.9591300 3.61202000 2 2.9926800 -148.42850000 2 3.5835300 211.83161000 D - G 0 35.5466500 8.27074000 2 5.2931800 92.85678000 F - G 0 1.8097800 6.28302000 8 80 20 -5.553489 -0.728432 -0.006319 G and up 1 4.8576400 -11.51618000 S - G 0 1.1735700 4.09547000 2 3.7096600 -310.08898000 2 4.1879300 394.68735000 P - G 0 0.9591300 3.61202000 2 2.9926800 -148.42850000 2 3.5835300 211.83161000 D - G 0 35.5466500 8.27074000 2 5.2931800 92.85678000 F - G 0 1.8097800 6.28302000 9 6 -13.709402 4.392179 0.059315 No pseudopotential on this center. 10 6 -13.801726 1.519072 0.061514 No pseudopotential on this center. 11 6 -11.348973 0.017365 0.040244 No pseudopotential on this center. 12 6 -8.839651 1.345744 0.016582 No pseudopotential on this center. 13 6 -8.738749 4.178557 0.013956 No pseudopotential on this center. 14 6 -11.162788 5.726436 0.035355 No pseudopotential on this center. 15 6 8.975525 6.825100 -0.151870 No pseudopotential on this center. 16 6 7.304722 4.484249 -0.157261 No pseudopotential on this center. 17 6 8.443278 1.891163 0.003698 No pseudopotential on this center. 18 6 11.259992 1.596664 0.173392 No pseudopotential on this center. 19 6 12.978144 3.903114 0.186023 No pseudopotential on this center. 20 6 11.830313 6.534208 0.022705 No pseudopotential on this center. 21 1 -15.541865 5.540781 0.075718 No pseudopotential on this center. 22 1 -15.707214 0.496853 0.079478 No pseudopotential on this center. 23 1 -11.456304 -2.130545 0.042880 No pseudopotential on this center. 24 1 -6.835661 5.181733 -0.004120 No pseudopotential on this center. 25 1 -11.073065 7.887464 0.033877 No pseudopotential on this center. 26 1 8.092290 8.796041 -0.275671 No pseudopotential on this center. 27 1 5.171075 4.734959 -0.283620 No pseudopotential on this center. 28 1 12.152837 -0.356540 0.295907 No pseudopotential on this center. 29 1 15.124028 3.665451 0.317049 No pseudopotential on this center. 30 1 13.105364 8.281581 0.030553 No pseudopotential on this center. =================================================================================================================================== There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1836.7255467781 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 16 22:38:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4033 LenP2D= 14753. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1928 NPtTot= 266308 NUsed= 275045 NTot= 275061 NSgBfM= 346 347 347 347. Leave Link 302 at Sat Feb 16 22:38:07 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 22:38:09 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20936.9645230756 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 16 22:38:30 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275044 words used for storage of precomputed grid. IEnd= 731505 IEndB= 731505 NGot= 222822400 MDV= 222241858 LenX= 222241858 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1525.11047124048 DIIS: error= 1.23D+00 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1525.11047124048 IErMin= 1 ErrMin= 1.23D+00 ErrMax= 1.23D+00 EMaxC= 1.00D-01 BMatC= 4.27D+02 BMatP= 4.27D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 GapD= 0.108 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.19D-01 MaxDP=7.01D+00 OVMax= 9.97D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 9.59D-03 CP: 8.81D-01 E= -1564.77115135631 Delta-E= -39.660680115837 Rises=F Damp=T DIIS: error= 1.04D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1564.77115135631 IErMin= 2 ErrMin= 1.04D+00 ErrMax= 1.04D+00 EMaxC= 1.00D-01 BMatC= 2.91D+02 BMatP= 4.27D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.365D+01 0.465D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.077 Goal= None Shift= 0.000 RMSDP=8.26D-02 MaxDP=6.09D+00 DE=-3.97D+01 OVMax= 9.79D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.30D-02 CP: 8.63D-02 1.52D+00 E= -1665.27569660200 Delta-E= -100.504545245689 Rises=F Damp=F DIIS: error= 4.16D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1665.27569660200 IErMin= 3 ErrMin= 4.16D-01 ErrMax= 4.16D-01 EMaxC= 1.00D-01 BMatC= 7.99D+01 BMatP= 2.91D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-Com: -0.171D+01 0.223D+01 0.481D+00 Coeff-En: 0.163D+00 0.337D-02 0.834D+00 Coeff: 0.163D+00 0.337D-02 0.834D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.11D-01 MaxDP=7.67D+00 DE=-1.01D+02 OVMax= 8.33D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-01 CP: 1.09D-01 5.27D-01 6.13D-01 E= -1610.98323594949 Delta-E= 54.292460652514 Rises=F Damp=F DIIS: error= 5.24D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1665.27569660200 IErMin= 3 ErrMin= 4.16D-01 ErrMax= 5.24D-01 EMaxC= 1.00D-01 BMatC= 8.18D+01 BMatP= 7.99D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.129D+01 0.156D+01 0.311D+00 0.423D+00 Coeff-En: 0.000D+00 0.000D+00 0.587D+00 0.413D+00 Coeff: 0.000D+00 0.000D+00 0.587D+00 0.413D+00 Gap= -0.450 Goal= None Shift= 0.000 RMSDP=1.04D-01 MaxDP=6.12D+00 DE= 5.43D+01 OVMax= 9.95D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-02 CP: 7.71D-02 7.80D-01 3.55D-01 9.18D-02 E= -1660.67891160217 Delta-E= -49.695675652681 Rises=F Damp=F DIIS: error= 1.85D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1665.27569660200 IErMin= 5 ErrMin= 1.85D-01 ErrMax= 1.85D-01 EMaxC= 1.00D-01 BMatC= 3.09D+01 BMatP= 7.99D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-Com: -0.910D+00 0.106D+01 0.142D+00 0.189D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.444D+00 0.318D+00 0.238D+00 Coeff: 0.000D+00 0.000D+00 0.444D+00 0.318D+00 0.238D+00 Gap= -1.394 Goal= None Shift= 0.000 RMSDP=5.62D-02 MaxDP=4.02D+00 DE=-4.97D+01 OVMax= 9.99D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 4.80D-02 CP: 7.91D-02 2.31D+00 7.08D-02 1.04D-01 2.03D-01 E= -1563.86658866749 Delta-E= 96.812322934677 Rises=F Damp=F DIIS: error= 3.66D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -1665.27569660200 IErMin= 5 ErrMin= 1.85D-01 ErrMax= 3.66D-01 EMaxC= 1.00D-01 BMatC= 6.07D+01 BMatP= 3.09D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.000D+00 0.512D+00 0.336D+00 Coeff: 0.000D+00 0.000D+00 0.152D+00 0.000D+00 0.512D+00 0.336D+00 Gap= -1.057 Goal= None Shift= 0.000 RMSDP=6.17D-02 MaxDP=3.43D+00 DE= 9.68D+01 OVMax= 9.97D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-02 CP: 8.18D-02 9.65D-01 2.65D-01 4.55D-02 3.29D-01 CP: 6.37D-02 E= -1639.69688599398 Delta-E= -75.830297326485 Rises=F Damp=F DIIS: error= 2.58D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -1665.27569660200 IErMin= 5 ErrMin= 1.85D-01 ErrMax= 2.58D-01 EMaxC= 1.00D-01 BMatC= 4.51D+01 BMatP= 3.09D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.115D+00 0.000D+00 0.424D+00 0.305D+00 Coeff-En: 0.156D+00 Coeff: 0.000D+00 0.000D+00 0.115D+00 0.000D+00 0.424D+00 0.305D+00 Coeff: 0.156D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.76D-02 MaxDP=2.84D+00 DE=-7.58D+01 OVMax= 9.67D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-02 CP: 8.24D-02 5.46D-01 3.06D-01 2.10D-02 3.05D-01 CP: 1.05D-01 1.22D-01 E= -1746.45539262885 Delta-E= -106.758506634875 Rises=F Damp=F DIIS: error= 1.10D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1746.45539262885 IErMin= 8 ErrMin= 1.10D-01 ErrMax= 1.10D-01 EMaxC= 1.00D-01 BMatC= 2.88D+00 BMatP= 3.09D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-Com: -0.214D+00 0.259D+00-0.321D-02 0.277D-02 0.142D+00 0.220D-01 Coeff-Com: 0.437D-01 0.749D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.703D-01 0.000D+00 Coeff-En: 0.205D-01 0.909D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.703D-01 0.000D+00 Coeff: 0.205D-01 0.909D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.54D-02 MaxDP=3.87D+00 DE=-1.07D+02 OVMax= 9.99D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-02 CP: 7.83D-02 2.79D+00 -1.66D-02 3.48D-02 3.76D-01 CP: 4.33D-02 5.46D-01 5.17D-02 E= -1525.36190546300 Delta-E= 221.093487165848 Rises=F Damp=F DIIS: error= 3.63D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1746.45539262885 IErMin= 8 ErrMin= 1.10D-01 ErrMax= 3.63D-01 EMaxC= 1.00D-01 BMatC= 6.49D+01 BMatP= 2.88D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.288D-01 0.000D+00 Coeff-En: 0.000D+00 0.897D+00 0.741D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.288D-01 0.000D+00 Coeff: 0.000D+00 0.897D+00 0.741D-01 Gap= -0.181 Goal= None Shift= 0.000 RMSDP=4.63D-02 MaxDP=3.06D+00 DE= 2.21D+02 OVMax= 9.95D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 2.40D-02 CP: 8.04D-02 1.55D+00 1.53D-01 2.26D-02 4.48D-01 CP: -2.12D-02 2.44D-01 4.71D-01 2.29D-01 E= -1716.55650001645 Delta-E= -191.194594553449 Rises=F Damp=F DIIS: error= 1.78D-01 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1746.45539262885 IErMin= 8 ErrMin= 1.10D-01 ErrMax= 1.78D-01 EMaxC= 1.00D-01 BMatC= 1.58D+01 BMatP= 2.88D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.754D+00 0.000D+00 0.246D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.754D+00 0.000D+00 0.246D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.87D-02 MaxDP=3.51D+00 DE=-1.91D+02 OVMax= 9.51D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 8.00D-03 CP: 8.06D-02 5.55D-01 2.79D-01 1.72D-02 3.35D-01 CP: 8.98D-02 1.06D-01 7.58D-01 2.43D-02 8.62D-02 E= -1751.50145022499 Delta-E= -34.944950208535 Rises=F Damp=F DIIS: error= 7.28D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1751.50145022499 IErMin=11 ErrMin= 7.28D-02 ErrMax= 7.28D-02 EMaxC= 1.00D-01 BMatC= 9.67D-01 BMatP= 2.88D+00 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: 0.779D-04 0.624D-03-0.857D-03-0.455D-03 0.208D-01-0.728D-02 Coeff-Com: 0.725D-02 0.360D+00-0.396D-02 0.221D-01 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.201D+00 0.000D+00 0.000D+00 0.799D+00 Coeff: 0.212D-04 0.170D-03-0.233D-03-0.124D-03 0.564D-02-0.198D-02 Coeff: 0.197D-02 0.244D+00-0.108D-02 0.601D-02 0.745D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.90D-03 MaxDP=3.17D-01 DE=-3.49D+01 OVMax= 9.77D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 5.03D-03 CP: 8.07D-02 5.37D-01 2.87D-01 1.72D-02 3.25D-01 CP: 8.86D-02 1.14D-01 8.01D-01 1.27D-02 6.39D-02 CP: 6.40D-01 E= -1749.90508702525 Delta-E= 1.596363199743 Rises=F Damp=F DIIS: error= 8.62D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1751.50145022499 IErMin=11 ErrMin= 7.28D-02 ErrMax= 8.62D-02 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 9.67D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.138D+00 0.000D+00 0.000D+00 0.624D+00 0.238D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.138D+00 0.000D+00 0.000D+00 0.624D+00 0.238D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.86D-03 MaxDP=2.40D-01 DE= 1.60D+00 OVMax= 8.60D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 2.50D-03 CP: 8.08D-02 5.27D-01 2.85D-01 1.74D-02 3.22D-01 CP: 8.79D-02 1.08D-01 8.28D-01 1.15D-02 5.78D-02 CP: 6.95D-01 4.32D-01 E= -1752.53753354676 Delta-E= -2.632446521518 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.53753354676 IErMin=13 ErrMin= 2.50D-02 ErrMax= 2.50D-02 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 9.67D-01 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: -0.263D-02 0.291D-02 0.381D-03-0.182D-03-0.213D-02-0.178D-02 Coeff-Com: -0.247D-03 0.123D-01-0.860D-03-0.236D-02 0.305D+00 0.823D-01 Coeff-Com: 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.137D+00 0.000D+00 Coeff-En: 0.863D+00 Coeff: -0.197D-02 0.218D-02 0.286D-03-0.136D-03-0.160D-02-0.133D-02 Coeff: -0.185D-03 0.920D-02-0.645D-03-0.177D-02 0.263D+00 0.617D-01 Coeff: 0.672D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=1.06D-01 DE=-2.63D+00 OVMax= 2.25D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 1.00D-03 CP: 8.10D-02 5.26D-01 2.82D-01 1.71D-02 3.27D-01 CP: 8.70D-02 1.07D-01 8.13D-01 1.48D-02 6.61D-02 CP: 7.85D-01 3.02D-01 7.14D-01 E= -1752.65933885457 Delta-E= -0.121805307807 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.65933885457 IErMin=14 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.52D-01 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.442D-02 0.496D-02 0.426D-03 0.286D-03-0.357D-03-0.547D-03 Coeff-Com: 0.553D-03-0.170D-01-0.326D-03 0.151D-02 0.799D-01 0.168D-01 Coeff-Com: 0.428D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.249D+00 0.751D+00 Coeff: -0.396D-02 0.444D-02 0.382D-03 0.256D-03-0.320D-03-0.490D-03 Coeff: 0.495D-03-0.152D-01-0.292D-03 0.135D-02 0.716D-01 0.151D-01 Coeff: 0.410D+00 0.517D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.04D-04 MaxDP=5.24D-02 DE=-1.22D-01 OVMax= 9.46D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 3.95D-04 CP: 8.09D-02 5.25D-01 2.84D-01 1.70D-02 3.26D-01 CP: 8.66D-02 1.07D-01 8.15D-01 1.41D-02 6.50D-02 CP: 7.63D-01 3.49D-01 8.26D-01 4.39D-01 E= -1752.69674246709 Delta-E= -0.037403612522 Rises=F Damp=F DIIS: error= 6.19D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.69674246709 IErMin=15 ErrMin= 6.19D-03 ErrMax= 6.19D-03 EMaxC= 1.00D-01 BMatC= 9.40D-03 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: -0.278D-02 0.327D-02-0.315D-04 0.549D-04-0.765D-03 0.266D-04 Coeff-Com: 0.138D-04-0.103D-01 0.328D-03 0.497D-03 0.102D-01 0.127D-01 Coeff-Com: 0.159D+00 0.373D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.215D+00 0.785D+00 Coeff: -0.261D-02 0.307D-02-0.296D-04 0.515D-04-0.718D-03 0.250D-04 Coeff: 0.130D-04-0.969D-02 0.308D-03 0.466D-03 0.955D-02 0.119D-01 Coeff: 0.149D+00 0.363D+00 0.475D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=1.51D-02 DE=-3.74D-02 OVMax= 3.19D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 8.09D-02 5.25D-01 2.83D-01 1.70D-02 3.25D-01 CP: 8.69D-02 1.07D-01 8.16D-01 1.43D-02 6.46D-02 CP: 7.67D-01 3.45D-01 7.93D-01 5.89D-01 4.67D-01 E= -1752.70556435326 Delta-E= -0.008821886170 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1752.70556435326 IErMin=16 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 9.40D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: -0.180D-02 0.211D-02 0.310D-04 0.588D-04-0.628D-03 0.612D-04 Coeff-Com: 0.400D-04-0.743D-02-0.663D-04 0.836D-03-0.131D-02 0.865D-02 Coeff-Com: 0.618D-01 0.223D+00 0.362D+00 0.353D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.175D-02 0.206D-02 0.301D-04 0.572D-04-0.611D-03 0.595D-04 Coeff: 0.389D-04-0.723D-02-0.645D-04 0.813D-03-0.127D-02 0.842D-02 Coeff: 0.601D-01 0.217D+00 0.356D+00 0.367D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.43D-03 DE=-8.82D-03 OVMax= 1.23D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 8.36D-05 CP: 8.09D-02 5.25D-01 2.83D-01 1.70D-02 3.25D-01 CP: 8.68D-02 1.07D-01 8.15D-01 1.43D-02 6.53D-02 CP: 7.68D-01 3.46D-01 7.92D-01 5.95D-01 5.31D-01 CP: 5.34D-01 E= -1752.70761937924 Delta-E= -0.002055025976 Rises=F Damp=F DIIS: error= 6.40D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1752.70761937924 IErMin=17 ErrMin= 6.40D-04 ErrMax= 6.40D-04 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03 Coeff-Com: -0.450D-03 0.542D-03-0.105D-04-0.115D-04-0.707D-04 0.470D-05 Coeff-Com: -0.530D-05-0.116D-02 0.190D-04-0.539D-04-0.134D-02 0.703D-02 Coeff-Com: -0.807D-02 0.516D-01 0.111D+00 0.230D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.652D-01 0.935D+00 Coeff: -0.447D-03 0.538D-03-0.104D-04-0.115D-04-0.702D-04 0.467D-05 Coeff: -0.526D-05-0.115D-02 0.189D-04-0.535D-04-0.133D-02 0.698D-02 Coeff: -0.802D-02 0.513D-01 0.110D+00 0.229D+00 0.613D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=3.62D-03 DE=-2.06D-03 OVMax= 5.50D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 4.57D-05 CP: 8.09D-02 5.25D-01 2.83D-01 1.69D-02 3.25D-01 CP: 8.68D-02 1.07D-01 8.15D-01 1.44D-02 6.54D-02 CP: 7.70D-01 3.46D-01 7.81D-01 5.92D-01 5.35D-01 CP: 6.58D-01 9.23D-01 E= -1752.70782549986 Delta-E= -0.000206120621 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1752.70782549986 IErMin=18 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.196D-04 0.223D-04 0.591D-05-0.234D-05 0.651D-04-0.463D-04 Coeff-Com: 0.451D-05-0.511D-03 0.129D-04 0.905D-04-0.797D-03 0.258D-02 Coeff-Com: -0.651D-02 0.460D-02 0.140D-01 0.509D-01 0.369D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: -0.196D-04 0.222D-04 0.589D-05-0.234D-05 0.649D-04-0.462D-04 Coeff: 0.450D-05-0.509D-03 0.129D-04 0.902D-04-0.794D-03 0.257D-02 Coeff: -0.649D-02 0.458D-02 0.140D-01 0.507D-01 0.369D+00 0.567D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=1.74D-03 DE=-2.06D-04 OVMax= 2.36D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 8.09D-02 5.25D-01 2.83D-01 1.70D-02 3.25D-01 CP: 8.68D-02 1.07D-01 8.15D-01 1.44D-02 6.53D-02 CP: 7.69D-01 3.47D-01 7.83D-01 5.96D-01 5.32D-01 CP: 6.58D-01 1.02D+00 6.65D-01 E= -1752.70787505612 Delta-E= -0.000049556266 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1752.70787505612 IErMin=19 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 5.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.149D-04-0.235D-04 0.842D-05 0.777D-06 0.811D-04-0.294D-04 Coeff-Com: -0.109D-04-0.321D-03-0.150D-04 0.992D-04-0.350D-03 0.129D-02 Coeff-Com: -0.214D-02-0.933D-04-0.553D-02-0.510D-02 0.121D+00 0.308D+00 Coeff-Com: 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.431D-01 Coeff-En: 0.957D+00 Coeff: 0.149D-04-0.235D-04 0.841D-05 0.776D-06 0.810D-04-0.293D-04 Coeff: -0.108D-04-0.320D-03-0.150D-04 0.991D-04-0.349D-03 0.129D-02 Coeff: -0.214D-02-0.932D-04-0.553D-02-0.509D-02 0.121D+00 0.308D+00 Coeff: 0.584D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=6.61D-04 DE=-4.96D-05 OVMax= 1.32D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1752.70788390503 Delta-E= -0.000008848910 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788390503 IErMin=20 ErrMin= 6.74D-05 ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 8.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-05 0.548D-05 0.141D-06-0.140D-05 0.356D-04-0.120D-04 Coeff-Com: -0.103D-04-0.756D-04-0.330D-05 0.215D-04-0.177D-03 0.487D-03 Coeff-Com: -0.767D-03-0.135D-02-0.104D-01-0.213D-01-0.236D-01 0.314D-01 Coeff-Com: 0.393D+00 0.632D+00 Coeff: -0.594D-05 0.548D-05 0.141D-06-0.140D-05 0.356D-04-0.120D-04 Coeff: -0.103D-04-0.756D-04-0.330D-05 0.215D-04-0.177D-03 0.487D-03 Coeff: -0.767D-03-0.135D-02-0.104D-01-0.213D-01-0.236D-01 0.314D-01 Coeff: 0.393D+00 0.632D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=4.18D-04 DE=-8.85D-06 OVMax= 7.62D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 7.22D-06 CP: 1.00D+00 E= -1752.70788740306 Delta-E= -0.000003498023 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788740306 IErMin=20 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-06 0.831D-06 0.396D-06-0.112D-05-0.271D-05 0.361D-05 Coeff-Com: 0.572D-04-0.568D-06 0.174D-05-0.234D-04 0.968D-04-0.114D-03 Coeff-Com: -0.616D-03-0.623D-02-0.139D-01-0.492D-01-0.743D-01 0.979D-01 Coeff-Com: 0.460D+00 0.586D+00 Coeff: -0.282D-06 0.831D-06 0.396D-06-0.112D-05-0.271D-05 0.361D-05 Coeff: 0.572D-04-0.568D-06 0.174D-05-0.234D-04 0.968D-04-0.114D-03 Coeff: -0.616D-03-0.623D-02-0.139D-01-0.492D-01-0.743D-01 0.979D-01 Coeff: 0.460D+00 0.586D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.75D-04 DE=-3.50D-06 OVMax= 2.97D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 1.11D+00 E= -1752.70788825795 Delta-E= -0.000000854896 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788825795 IErMin=20 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 7.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.464D-06 0.312D-06-0.173D-05-0.779D-07 0.147D-05 Coeff-Com: 0.184D-04 0.415D-06 0.120D-04 0.465D-04 0.338D-04-0.423D-03 Coeff-Com: -0.198D-02-0.484D-02-0.130D-01-0.228D-01 0.190D-01 0.126D+00 Coeff-Com: 0.225D+00 0.673D+00 Coeff: 0.116D-06-0.464D-06 0.312D-06-0.173D-05-0.779D-07 0.147D-05 Coeff: 0.184D-04 0.415D-06 0.120D-04 0.465D-04 0.338D-04-0.423D-03 Coeff: -0.198D-02-0.484D-02-0.130D-01-0.228D-01 0.190D-01 0.126D+00 Coeff: 0.225D+00 0.673D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=6.73D-05 DE=-8.55D-07 OVMax= 5.99D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.12D+00 9.48D-01 E= -1752.70788828621 Delta-E= -0.000000028258 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788828621 IErMin=20 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 9.99D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-06-0.648D-06 0.227D-06-0.114D-05 0.598D-06 0.446D-05 Coeff-Com: 0.335D-06 0.795D-05 0.132D-04 0.817D-04-0.205D-03-0.604D-03 Coeff-Com: -0.190D-02-0.367D-02-0.534D-02 0.427D-02 0.266D-01 0.725D-01 Coeff-Com: 0.421D+00 0.487D+00 Coeff: 0.138D-06-0.648D-06 0.227D-06-0.114D-05 0.598D-06 0.446D-05 Coeff: 0.335D-06 0.795D-05 0.132D-04 0.817D-04-0.205D-03-0.604D-03 Coeff: -0.190D-02-0.367D-02-0.534D-02 0.427D-02 0.266D-01 0.725D-01 Coeff: 0.421D+00 0.487D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=1.96D-05 DE=-2.83D-08 OVMax= 3.68D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.12D+00 9.66D-01 7.86D-01 E= -1752.70788829680 Delta-E= -0.000000010591 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788829680 IErMin=20 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 9.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-06 0.754D-07-0.514D-07-0.133D-07-0.664D-06-0.107D-06 Coeff-Com: 0.276D-05-0.775D-06 0.541D-04-0.325D-04-0.376D-04-0.418D-03 Coeff-Com: -0.540D-03 0.847D-03 0.207D-02-0.443D-02 0.482D-02 0.113D+00 Coeff-Com: 0.266D+00 0.618D+00 Coeff: -0.159D-06 0.754D-07-0.514D-07-0.133D-07-0.664D-06-0.107D-06 Coeff: 0.276D-05-0.775D-06 0.541D-04-0.325D-04-0.376D-04-0.418D-03 Coeff: -0.540D-03 0.847D-03 0.207D-02-0.443D-02 0.482D-02 0.113D+00 Coeff: 0.266D+00 0.618D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.82D-06 DE=-1.06D-08 OVMax= 9.93D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 1.00D+00 1.12D+00 9.66D-01 8.03D-01 7.62D-01 E= -1752.70788829775 Delta-E= -0.000000000945 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788829775 IErMin=20 ErrMin= 7.23D-07 ErrMax= 7.23D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-07 0.388D-07 0.143D-07 0.103D-06-0.691D-07 0.262D-05 Coeff-Com: -0.119D-05 0.258D-04-0.126D-04-0.932D-05-0.163D-03-0.187D-03 Coeff-Com: 0.695D-03 0.107D-02-0.317D-02 0.367D-03 0.415D-01 0.128D+00 Coeff-Com: 0.383D+00 0.449D+00 Coeff: -0.214D-07 0.388D-07 0.143D-07 0.103D-06-0.691D-07 0.262D-05 Coeff: -0.119D-05 0.258D-04-0.126D-04-0.932D-05-0.163D-03-0.187D-03 Coeff: 0.695D-03 0.107D-02-0.317D-02 0.367D-03 0.415D-01 0.128D+00 Coeff: 0.383D+00 0.449D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=2.87D-06 DE=-9.45D-10 OVMax= 4.95D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.12D+00 9.66D-01 7.97D-01 7.91D-01 CP: 7.19D-01 E= -1752.70788829796 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788829796 IErMin=20 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-07 0.118D-07-0.281D-07-0.592D-08 0.106D-05-0.837D-06 Coeff-Com: 0.894D-05-0.190D-05 0.440D-06-0.395D-04-0.283D-05 0.364D-03 Coeff-Com: 0.305D-03-0.139D-02-0.375D-03 0.107D-01 0.451D-01 0.146D+00 Coeff-Com: 0.255D+00 0.544D+00 Coeff: 0.189D-07 0.118D-07-0.281D-07-0.592D-08 0.106D-05-0.837D-06 Coeff: 0.894D-05-0.190D-05 0.440D-06-0.395D-04-0.283D-05 0.364D-03 Coeff: 0.305D-03-0.139D-02-0.375D-03 0.107D-01 0.451D-01 0.146D+00 Coeff: 0.255D+00 0.544D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.07D-06 DE=-2.09D-10 OVMax= 1.71D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.12D+00 9.66D-01 8.01D-01 7.88D-01 CP: 7.51D-01 7.85D-01 E= -1752.70788829803 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1752.70788829803 IErMin=20 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-08 0.228D-07-0.126D-07 0.354D-06-0.302D-06 0.943D-06 Coeff-Com: 0.634D-06-0.244D-05-0.380D-05 0.192D-04 0.959D-04 0.488D-04 Coeff-Com: -0.131D-03 0.684D-04-0.173D-03 0.774D-02 0.232D-01 0.660D-01 Coeff-Com: 0.290D+00 0.613D+00 Coeff: 0.448D-08 0.228D-07-0.126D-07 0.354D-06-0.302D-06 0.943D-06 Coeff: 0.634D-06-0.244D-05-0.380D-05 0.192D-04 0.959D-04 0.488D-04 Coeff: -0.131D-03 0.684D-04-0.173D-03 0.774D-02 0.232D-01 0.660D-01 Coeff: 0.290D+00 0.613D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=3.46D-07 DE=-7.32D-11 OVMax= 7.93D-07 SCF Done: E(RB+HF-LYP) = -1752.70788830 A.U. after 27 cycles Convg = 0.6432D-08 -V/T = 2.1439 S**2 = 0.0000 KE= 1.532256251902D+03 PE=-7.705723680654D+03 EE= 2.584033993676D+03 Leave Link 502 at Sat Feb 16 23:09:28 2008, MaxMem= 222822400 cpu: 1856.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.89141 -88.88794 -14.41414 -14.39579 -10.35394 Alpha occ. eigenvalues -- -10.31912 -10.23263 -10.22989 -10.22889 -10.22856 Alpha occ. eigenvalues -- -10.22832 -10.22807 -10.22288 -10.22148 -10.22033 Alpha occ. eigenvalues -- -10.21997 -10.21907 -10.21556 -7.96437 -7.96118 Alpha occ. eigenvalues -- -5.92910 -5.92582 -5.92282 -5.92060 -5.91995 Alpha occ. eigenvalues -- -5.91713 -4.56856 -4.56532 -2.66262 -2.65896 Alpha occ. eigenvalues -- -2.65351 -2.65229 -2.65016 -2.64962 -0.92867 Alpha occ. eigenvalues -- -0.86713 -0.80645 -0.79708 -0.76436 -0.72419 Alpha occ. eigenvalues -- -0.72120 -0.71713 -0.71186 -0.71086 -0.61218 Alpha occ. eigenvalues -- -0.59621 -0.59125 -0.58744 -0.58253 -0.52591 Alpha occ. eigenvalues -- -0.51469 -0.50604 -0.49200 -0.49002 -0.48996 Alpha occ. eigenvalues -- -0.48544 -0.48360 -0.47825 -0.47515 -0.47380 Alpha occ. eigenvalues -- -0.47152 -0.46120 -0.45171 -0.44310 -0.42876 Alpha occ. eigenvalues -- -0.41903 -0.41501 -0.41193 -0.40776 -0.39985 Alpha occ. eigenvalues -- -0.39869 -0.38837 -0.38673 -0.36412 -0.35121 Alpha occ. eigenvalues -- -0.34552 -0.34074 -0.33816 -0.33034 -0.32876 Alpha occ. eigenvalues -- -0.30841 -0.30258 -0.28463 -0.27466 -0.26998 Alpha occ. eigenvalues -- -0.26142 -0.24629 -0.24426 -0.23770 -0.23499 Alpha virt. eigenvalues -- -0.09971 -0.06387 -0.05176 -0.04707 -0.03898 Alpha virt. eigenvalues -- -0.03381 -0.03085 -0.02465 -0.01845 -0.00530 Alpha virt. eigenvalues -- -0.00261 0.00297 0.01054 0.01774 0.05561 Alpha virt. eigenvalues -- 0.07371 0.08731 0.08973 0.09571 0.10176 Alpha virt. eigenvalues -- 0.10475 0.10485 0.11851 0.11921 0.12691 Alpha virt. eigenvalues -- 0.12995 0.13700 0.14046 0.14818 0.15302 Alpha virt. eigenvalues -- 0.15988 0.16494 0.18372 0.20188 0.20674 Alpha virt. eigenvalues -- 0.21019 0.21594 0.22629 0.23626 0.24518 Alpha virt. eigenvalues -- 0.24891 0.25459 0.26121 0.26400 0.28369 Alpha virt. eigenvalues -- 0.29261 0.31544 0.34430 0.35048 0.35730 Alpha virt. eigenvalues -- 0.35998 0.36896 0.37089 0.37977 0.38312 Alpha virt. eigenvalues -- 0.38850 0.41223 0.41864 0.42669 0.44510 Alpha virt. eigenvalues -- 0.44769 0.45422 0.45944 0.47433 0.48589 Alpha virt. eigenvalues -- 0.49784 0.50165 0.51021 0.52396 0.52732 Alpha virt. eigenvalues -- 0.53467 0.53672 0.54291 0.54375 0.54467 Alpha virt. eigenvalues -- 0.55572 0.56284 0.57078 0.59026 0.59532 Alpha virt. eigenvalues -- 0.60044 0.60282 0.60521 0.61052 0.61365 Alpha virt. eigenvalues -- 0.62509 0.63305 0.63735 0.64881 0.65430 Alpha virt. eigenvalues -- 0.66667 0.68177 0.69005 0.69509 0.71125 Alpha virt. eigenvalues -- 0.72555 0.74362 0.74576 0.75104 0.77875 Alpha virt. eigenvalues -- 0.77950 0.77999 0.78562 0.80183 0.80887 Alpha virt. eigenvalues -- 0.81506 0.82062 0.82779 0.83218 0.84824 Alpha virt. eigenvalues -- 0.85050 0.85248 0.86314 0.86532 0.87330 Alpha virt. eigenvalues -- 0.87769 0.87860 0.88475 0.88669 0.89934 Alpha virt. eigenvalues -- 0.90420 0.92834 0.93791 0.94789 0.95261 Alpha virt. eigenvalues -- 0.95475 0.96563 0.96730 0.99232 0.99488 Alpha virt. eigenvalues -- 1.01839 1.02725 1.05972 1.06555 1.06719 Alpha virt. eigenvalues -- 1.07587 1.08486 1.08922 1.09770 1.11929 Alpha virt. eigenvalues -- 1.13650 1.15306 1.19906 1.20059 1.25183 Alpha virt. eigenvalues -- 1.26549 1.27478 1.31368 1.33092 1.36418 Alpha virt. eigenvalues -- 1.36981 1.38321 1.41748 1.43210 1.44036 Alpha virt. eigenvalues -- 1.44435 1.45356 1.45399 1.46276 1.47227 Alpha virt. eigenvalues -- 1.48089 1.50496 1.51411 1.51829 1.54614 Alpha virt. eigenvalues -- 1.55449 1.57083 1.61480 1.62387 1.62869 Alpha virt. eigenvalues -- 1.66721 1.68355 1.68477 1.68903 1.69898 Alpha virt. eigenvalues -- 1.70498 1.70870 1.72679 1.73006 1.73292 Alpha virt. eigenvalues -- 1.74105 1.74531 1.77812 1.78013 1.79214 Alpha virt. eigenvalues -- 1.82867 1.83559 1.84273 1.84609 1.86099 Alpha virt. eigenvalues -- 1.87803 1.88390 1.88838 1.89275 1.89300 Alpha virt. eigenvalues -- 1.90370 1.93160 1.93644 1.96448 1.97056 Alpha virt. eigenvalues -- 1.98166 1.99693 2.04999 2.05375 2.05963 Alpha virt. eigenvalues -- 2.07088 2.07377 2.07936 2.09583 2.10233 Alpha virt. eigenvalues -- 2.10773 2.16978 2.17900 2.18414 2.18476 Alpha virt. eigenvalues -- 2.19184 2.19395 2.19497 2.22544 2.40497 Alpha virt. eigenvalues -- 2.40685 2.41393 2.41817 2.42698 2.43639 Alpha virt. eigenvalues -- 2.52733 2.53756 2.55587 2.55701 2.56595 Alpha virt. eigenvalues -- 2.57505 2.60615 2.61863 2.64641 2.65841 Alpha virt. eigenvalues -- 2.66949 2.67954 2.73817 2.76720 2.88779 Alpha virt. eigenvalues -- 2.91156 3.05579 3.06590 3.08641 6.26934 Alpha virt. eigenvalues -- 6.28803 6.52463 6.69194 6.91933 6.99958 Alpha virt. eigenvalues -- 34.63417 34.73104 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.89141 -88.88794 -14.41414 -14.39579 -10.35394 1 1 N 1S -0.00001 0.00000 0.99552 0.00130 0.00013 2 2S -0.00013 -0.00002 0.03342 -0.00169 0.00057 3 2PX -0.00003 0.00003 -0.00203 0.00008 0.00010 4 2PY -0.00001 -0.00006 -0.00030 0.00000 0.00045 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S 0.00101 0.00017 -0.03453 0.01480 -0.00249 7 3PX -0.00026 -0.00021 0.00968 -0.00716 0.00121 8 3PY -0.00002 0.00031 -0.00189 0.00593 -0.00064 9 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 10 4D 0 0.00000 0.00002 0.00057 -0.00037 0.00086 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00001 13 4D+2 -0.00002 0.00002 -0.00006 0.00023 0.00100 14 4D-2 0.00002 0.00001 0.00021 -0.00067 -0.00054 15 2 C 1S -0.00001 0.00000 0.00006 0.00027 -0.00028 16 2S -0.00004 -0.00004 -0.00058 -0.00021 -0.00052 17 2PX 0.00001 -0.00003 0.00015 0.00030 0.00002 18 2PY -0.00003 0.00003 -0.00028 -0.00041 0.00019 19 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3S 0.00045 -0.00028 0.00270 0.00956 -0.00038 21 3PX -0.00075 -0.00001 0.01564 -0.02041 0.00321 22 3PY 0.00073 -0.00001 -0.01520 0.01870 -0.00428 23 3PZ 0.00000 0.00000 0.00005 -0.00007 0.00002 24 4D 0 0.00000 0.00001 0.00048 0.00086 -0.00007 25 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 4D+2 0.00000 -0.00001 -0.00014 -0.00012 -0.00002 28 4D-2 -0.00002 0.00001 0.00072 0.00144 0.00008 29 3 N 1S 0.00001 0.00000 -0.00168 0.99552 -0.00004 30 2S 0.00008 -0.00001 -0.00157 0.03312 -0.00043 31 2PX 0.00001 0.00000 0.00009 0.00151 -0.00008 32 2PY 0.00003 0.00000 -0.00030 -0.00202 -0.00008 33 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 34 3S -0.00083 0.00009 0.01570 -0.03785 0.00404 35 3PX -0.00031 0.00006 0.00498 -0.00843 0.00177 36 3PY 0.00016 -0.00004 -0.00429 0.01046 -0.00086 37 3PZ 0.00000 0.00000 0.00002 -0.00005 0.00000 38 4D 0 0.00000 -0.00001 -0.00022 0.00017 -0.00003 39 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 4D+2 -0.00002 0.00000 -0.00008 0.00008 0.00005 42 4D-2 0.00002 -0.00001 -0.00051 0.00001 -0.00014 43 4 C 1S -0.00001 -0.00001 0.00004 -0.00004 0.99542 44 2S 0.00001 -0.00003 -0.00025 -0.00043 0.03445 45 2PX 0.00001 -0.00003 -0.00010 0.00014 0.00017 46 2PY 0.00000 0.00001 0.00035 -0.00029 0.00063 47 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S -0.00060 -0.00026 0.00657 0.00108 -0.02185 49 3PX 0.00000 0.00006 0.00024 0.00061 0.00034 50 3PY -0.00040 0.00005 0.00390 0.00148 0.00128 51 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 52 4D 0 -0.00007 -0.00010 0.00021 -0.00011 -0.00004 53 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 4D+2 0.00013 0.00003 0.00013 0.00007 -0.00060 56 4D-2 0.00011 -0.00013 -0.00037 0.00006 0.00027 57 5 S 1S -0.00109 0.99660 0.00001 0.00000 -0.00002 58 2S -0.00001 0.01242 0.00005 -0.00001 -0.00002 59 2PX 0.00001 -0.00003 -0.00003 0.00002 -0.00002 60 2PY 0.00000 0.00010 0.00004 0.00000 0.00006 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00010 -0.00506 0.00034 -0.00003 -0.00048 63 3PX -0.00008 0.00002 0.00015 -0.00007 -0.00033 64 3PY 0.00000 -0.00031 -0.00015 -0.00005 -0.00008 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4S -0.00023 0.00433 -0.00095 -0.00001 0.00346 67 4PX 0.00024 0.00016 -0.00021 -0.00006 -0.00213 68 4PY -0.00001 0.00103 -0.00062 -0.00007 0.00198 69 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 5D 0 0.00001 -0.00006 0.00006 -0.00003 -0.00004 71 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+2 -0.00002 -0.00002 0.00018 0.00005 0.00010 74 5D-2 -0.00001 0.00005 0.00021 -0.00002 0.00002 75 6 S 1S 0.99660 0.00110 0.00001 -0.00001 -0.00002 76 2S 0.01242 0.00001 0.00008 -0.00005 -0.00005 77 2PX 0.00003 -0.00002 0.00003 0.00000 0.00004 78 2PY 0.00009 0.00000 0.00001 -0.00001 0.00004 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00506 0.00006 0.00066 -0.00041 -0.00067 81 3PX -0.00002 0.00010 -0.00017 0.00000 0.00023 82 3PY -0.00027 -0.00002 0.00004 0.00001 -0.00004 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4S 0.00432 -0.00001 -0.00159 0.00134 0.00443 85 4PX 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0.00006 -0.00032 258 3S -0.06620 0.42210 259 3PX -0.09244 0.48656 260 3PY -0.00743 0.00673 261 3PZ -0.00461 0.02613 262 4D 0 0.00236 -0.01397 263 4D+1 -0.00055 0.00282 264 4D-1 0.00023 -0.00138 265 4D+2 -0.00348 0.01446 266 4D-2 0.00410 -0.01923 267 17 C 1S 0.00214 -0.01024 268 2S 0.01854 -0.08734 269 2PX -0.00957 0.03938 270 2PY -0.00953 0.05043 271 2PZ -0.00013 0.00023 272 3S -0.05276 0.26290 273 3PX 0.17429 -0.76193 274 3PY 0.18219 -0.97329 275 3PZ 0.00216 -0.00408 276 4D 0 0.00548 -0.02700 277 4D+1 0.00013 -0.00033 278 4D-1 0.00005 0.00015 279 4D+2 0.00344 -0.01479 280 4D-2 -0.01005 0.04980 281 18 C 1S 0.00139 -0.00578 282 2S 0.01033 -0.04463 283 2PX 0.00164 -0.00451 284 2PY 0.00376 -0.01505 285 2PZ -0.00005 0.00028 286 3S -0.11628 0.48391 287 3PX 0.03768 -0.15034 288 3PY -0.10527 0.49714 289 3PZ 0.00623 -0.02738 290 4D 0 0.00328 -0.01426 291 4D+1 -0.00053 0.00232 292 4D-1 0.00045 -0.00225 293 4D+2 -0.00025 -0.00054 294 4D-2 0.00399 -0.02194 295 19 C 1S -0.00069 0.00285 296 2S -0.00323 0.01194 297 2PX -0.00278 0.01423 298 2PY -0.00242 0.00987 299 2PZ -0.00008 0.00048 300 3S 0.07886 -0.36548 301 3PX -0.04136 0.18157 302 3PY -0.00432 0.02202 303 3PZ -0.00223 0.00961 304 4D 0 -0.00069 0.00215 305 4D+1 0.00005 -0.00016 306 4D-1 0.00004 -0.00015 307 4D+2 0.00027 -0.00129 308 4D-2 0.00111 -0.00392 309 20 C 1S 0.00065 -0.00327 310 2S 0.00576 -0.02873 311 2PX -0.00155 0.00593 312 2PY -0.00109 0.00665 313 2PZ -0.00006 0.00013 314 3S -0.04414 0.22017 315 3PX 0.01968 -0.10192 316 3PY 0.02761 -0.13457 317 3PZ 0.00014 -0.00095 318 4D 0 0.00128 -0.00642 319 4D+1 -0.00016 0.00083 320 4D-1 0.00013 -0.00057 321 4D+2 0.00006 0.00087 322 4D-2 0.00077 -0.00344 323 21 H 1S 0.00755 0.00140 324 2S 0.04814 0.00935 325 22 H 1S -0.00449 -0.00056 326 2S -0.03196 -0.00470 327 23 H 1S 0.02667 0.00526 328 2S 0.18516 0.03615 329 24 H 1S 0.02647 0.00479 330 2S 0.17324 0.04745 331 25 H 1S -0.00207 -0.00089 332 2S -0.01937 -0.00640 333 26 H 1S 0.00029 -0.00284 334 2S 0.00285 -0.02101 335 27 H 1S -0.00500 0.02472 336 2S -0.03275 0.16723 337 28 H 1S -0.00530 0.02615 338 2S -0.03823 0.17919 339 29 H 1S 0.00090 -0.00322 340 2S 0.00641 -0.02525 341 30 H 1S -0.00144 0.00713 342 2S -0.00926 0.04615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.022981 0.295834 -0.036573 0.285446 -0.086075 -0.040177 2 C 0.295834 4.762811 0.524230 -0.021702 0.003233 -0.010411 3 N -0.036573 0.524230 6.826306 -0.001852 -0.000074 -0.000607 4 C 0.285446 -0.021702 -0.001852 5.224942 0.299323 0.285628 5 S -0.086075 0.003233 -0.000074 0.299323 15.639928 -0.040175 6 S -0.040177 -0.010411 -0.000607 0.285628 -0.040175 15.599548 7 Hg 0.054518 -0.002004 0.000328 -0.017916 0.222622 0.004245 8 Hg -0.008062 0.012776 0.063894 -0.005182 0.001887 0.236657 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000002 11 C 0.000000 -0.000001 0.000026 0.000000 0.000000 0.000068 12 C 0.000002 0.000474 -0.005209 0.000004 0.000000 -0.004430 13 C -0.000001 0.000205 -0.004675 0.000000 0.000000 0.000104 14 C 0.000000 -0.000001 0.000091 0.000000 0.000000 -0.000001 15 C 0.000003 -0.000001 0.000000 0.000000 -0.000001 0.000000 16 C -0.000144 -0.000164 -0.000018 -0.000002 0.000125 0.000000 17 C -0.001597 0.000068 0.000001 -0.000021 -0.004718 -0.000005 18 C 0.000004 0.000000 0.000000 0.000002 0.000092 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000029 24 H 0.000002 -0.000490 0.009938 0.000000 0.000000 0.000020 25 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000947 0.000769 0.000061 0.000006 0.000021 0.000001 28 H 0.000001 0.000000 0.000000 0.000000 0.000022 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.054518 -0.008062 0.000000 0.000000 0.000000 0.000002 2 C -0.002004 0.012776 0.000000 0.000000 -0.000001 0.000474 3 N 0.000328 0.063894 0.000000 -0.000001 0.000026 -0.005209 4 C -0.017916 -0.005182 0.000000 0.000000 0.000000 0.000004 5 S 0.222622 0.001887 0.000000 0.000000 0.000000 0.000000 6 S 0.004245 0.236657 0.000000 -0.000002 0.000068 -0.004430 7 Hg 19.073402 -0.000983 0.000000 0.000000 0.000000 0.000004 8 Hg -0.000983 19.080731 -0.000125 0.003716 -0.029008 0.350802 9 C 0.000000 -0.000125 4.924880 0.503121 -0.029730 -0.018775 10 C 0.000000 0.003716 0.503121 4.947708 0.486715 -0.027110 11 C 0.000000 -0.029008 -0.029730 0.486715 4.977184 0.483414 12 C 0.000004 0.350802 -0.018775 -0.027110 0.483414 4.922593 13 C 0.000000 -0.027225 -0.029128 -0.023121 -0.033285 0.487640 14 C 0.000000 0.002861 0.501525 -0.027634 -0.022648 -0.028550 15 C 0.002992 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.027605 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.348694 0.000009 0.000000 0.000000 0.000000 0.000000 18 C -0.027138 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.003603 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000118 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000022 0.350104 -0.033520 0.002386 0.000144 22 H 0.000000 -0.000370 -0.033811 0.347480 -0.031224 0.002328 23 H 0.000000 -0.003347 0.002347 -0.037064 0.353300 -0.038013 24 H -0.000002 -0.004047 0.002110 0.000126 0.002862 -0.034685 25 H 0.000000 -0.000250 -0.034045 0.002337 0.000265 0.002294 26 H -0.000272 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.002282 0.000006 0.000000 0.000000 0.000000 0.000000 28 H -0.003777 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000338 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N -0.000001 0.000000 0.000003 -0.000144 -0.001597 0.000004 2 C 0.000205 -0.000001 -0.000001 -0.000164 0.000068 0.000000 3 N -0.004675 0.000091 0.000000 -0.000018 0.000001 0.000000 4 C 0.000000 0.000000 0.000000 -0.000002 -0.000021 0.000002 5 S 0.000000 0.000000 -0.000001 0.000125 -0.004718 0.000092 6 S 0.000104 -0.000001 0.000000 0.000000 -0.000005 0.000000 7 Hg 0.000000 0.000000 0.002992 -0.027605 0.348694 -0.027138 8 Hg -0.027225 0.002861 0.000000 0.000000 0.000009 0.000000 9 C -0.029128 0.501525 0.000000 0.000000 0.000000 0.000000 10 C -0.023121 -0.027634 0.000000 0.000000 0.000000 0.000000 11 C -0.033285 -0.022648 0.000000 0.000000 0.000000 0.000000 12 C 0.487640 -0.028550 0.000000 0.000000 0.000000 0.000000 13 C 4.982162 0.484009 0.000000 0.000000 0.000000 0.000000 14 C 0.484009 4.950379 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.939563 0.489591 -0.027824 -0.022861 16 C 0.000000 0.000000 0.489591 4.973054 0.481864 -0.031593 17 C 0.000000 0.000000 -0.027824 0.481864 4.912668 0.488753 18 C 0.000000 0.000000 -0.022861 -0.031593 0.488753 4.965565 19 C 0.000000 0.000000 -0.027225 -0.023187 -0.027025 0.486540 20 C 0.000000 0.000000 0.502064 -0.029506 -0.018988 -0.029546 21 H 0.002329 -0.033414 0.000000 0.000000 0.000000 0.000000 22 H 0.000255 0.002338 0.000000 0.000000 0.000000 0.000000 23 H 0.003011 0.000150 0.000000 0.000000 0.000000 0.000000 24 H 0.352136 -0.034261 0.000000 0.000000 0.000000 0.000000 25 H -0.031332 0.348195 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.348499 -0.030998 0.002311 0.000264 27 H 0.000000 0.000000 -0.034420 0.352832 -0.037878 0.002835 28 H 0.000000 0.000000 0.000143 0.002887 -0.038063 0.354765 29 H 0.000000 0.000000 0.002318 0.000253 0.002314 -0.030816 30 H 0.000000 0.000000 -0.033029 0.002359 0.000158 0.002326 19 20 21 22 23 24 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000490 3 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.009938 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 S -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000029 0.000020 7 Hg 0.003603 -0.000118 0.000000 0.000000 0.000000 -0.000002 8 Hg 0.000000 0.000000 0.000022 -0.000370 -0.003347 -0.004047 9 C 0.000000 0.000000 0.350104 -0.033811 0.002347 0.002110 10 C 0.000000 0.000000 -0.033520 0.347480 -0.037064 0.000126 11 C 0.000000 0.000000 0.002386 -0.031224 0.353300 0.002862 12 C 0.000000 0.000000 0.000144 0.002328 -0.038013 -0.034685 13 C 0.000000 0.000000 0.002329 0.000255 0.003011 0.352136 14 C 0.000000 0.000000 -0.033414 0.002338 0.000150 -0.034261 15 C -0.027225 0.502064 0.000000 0.000000 0.000000 0.000000 16 C -0.023187 -0.029506 0.000000 0.000000 0.000000 0.000000 17 C -0.027025 -0.018988 0.000000 0.000000 0.000000 0.000000 18 C 0.486540 -0.029546 0.000000 0.000000 0.000000 0.000000 19 C 4.946523 0.501679 0.000000 0.000000 0.000000 0.000000 20 C 0.501679 4.923509 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.573420 -0.002109 -0.000072 -0.000065 22 H 0.000000 0.000000 -0.002109 0.574926 -0.001753 0.000004 23 H 0.000000 0.000000 -0.000072 -0.001753 0.574944 -0.000064 24 H 0.000000 0.000000 -0.000065 0.000004 -0.000064 0.527233 25 H 0.000000 0.000000 -0.002119 -0.000068 0.000005 -0.001520 26 H 0.002304 -0.033384 0.000000 0.000000 0.000000 0.000000 27 H 0.000131 0.002297 0.000000 0.000000 0.000000 0.000000 28 H -0.036594 0.002354 0.000000 0.000000 0.000000 0.000000 29 H 0.348107 -0.033509 0.000000 0.000000 0.000000 0.000000 30 H -0.033137 0.350577 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 N 0.000000 0.000000 0.000947 0.000001 0.000000 0.000000 2 C 0.000000 0.000000 0.000769 0.000000 0.000000 0.000000 3 N -0.000001 0.000000 0.000061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 5 S 0.000000 0.000000 0.000021 0.000022 0.000000 0.000000 6 S 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 7 Hg 0.000000 -0.000272 -0.002282 -0.003777 -0.000338 0.000013 8 Hg -0.000250 0.000000 0.000006 0.000000 0.000000 0.000000 9 C -0.034045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.002337 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000265 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.002294 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.031332 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.348195 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.348499 -0.034420 0.000143 0.002318 -0.033029 16 C 0.000000 -0.030998 0.352832 0.002887 0.000253 0.002359 17 C 0.000000 0.002311 -0.037878 -0.038063 0.002314 0.000158 18 C 0.000000 0.000264 0.002835 0.354765 -0.030816 0.002326 19 C 0.000000 0.002304 0.000131 -0.036594 0.348107 -0.033137 20 C 0.000000 -0.033384 0.002297 0.002354 -0.033509 0.350577 21 H -0.002119 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000068 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.001520 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.572658 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.566635 -0.001745 0.000005 -0.000066 -0.002075 27 H 0.000000 -0.001745 0.558109 -0.000066 0.000004 -0.000070 28 H 0.000000 0.000005 -0.000066 0.570819 -0.001769 -0.000071 29 H 0.000000 -0.000066 0.000004 -0.001769 0.569119 -0.002081 30 H 0.000000 -0.002075 -0.000070 -0.000071 -0.002081 0.567571 Mulliken atomic charges: 1 1 N -0.487109 2 C 0.434376 3 N -0.375866 4 C -0.048676 5 S -0.036207 6 S -0.030494 7 Hg 0.372016 8 Hg 0.325237 9 C -0.138473 10 C -0.142751 11 C -0.160326 12 C -0.092926 13 C -0.163083 14 C -0.143038 15 C -0.139812 16 C -0.159750 17 C -0.080721 18 C -0.159192 19 C -0.141716 20 C -0.137430 21 H 0.142895 22 H 0.142004 23 H 0.146525 24 H 0.180703 25 H 0.143580 26 H 0.148522 27 H 0.158442 28 H 0.149346 29 H 0.146464 30 H 0.147460 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.487109 2 C 0.434376 3 N -0.375866 4 C -0.048676 5 S -0.036207 6 S -0.030494 7 Hg 0.372016 8 Hg 0.325237 9 C 0.004421 10 C -0.000747 11 C -0.013801 12 C -0.092926 13 C 0.017620 14 C 0.000543 15 C 0.008710 16 C -0.001308 17 C -0.080721 18 C -0.009845 19 C 0.004747 20 C 0.010030 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 14539.8820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5314 Y= 1.0400 Z= 0.0326 Tot= 1.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.7109 YY= -162.5098 ZZ= -174.3895 XY= 4.0439 XZ= 0.4573 YZ= -0.3455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.8259 YY= -4.9731 ZZ= -16.8528 XY= 4.0439 XZ= 0.4573 YZ= -0.3455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.2744 YYY= -56.7635 ZZZ= -1.0557 XYY= 22.7762 XXY= -12.9215 XXZ= 7.2822 XZZ= 16.4029 YZZ= -59.8382 YYZ= -1.6497 XYZ= -0.9966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-15024.5808 YYYY= -3395.5361 ZZZZ= -199.2830 XXXY= -33.3333 XXXZ= 42.3188 YYYX= -33.1790 YYYZ= -7.2723 ZZZX= 1.2296 ZZZY= 0.0077 XXYY= -3057.6261 XXZZ= -3266.1891 YYZZ= -700.7953 XXYZ= 4.0089 YYXZ= -5.5689 ZZXY= -51.5609 N-N= 1.836725546778D+03 E-N=-7.705723662446D+03 KE= 1.532256251902D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.89141 121.11849 2 (A)--O -88.88794 121.11850 3 (A)--O -14.41414 22.05830 4 (A)--O -14.39579 22.05961 5 (A)--O -10.35394 15.97125 6 (A)--O -10.31912 15.96274 7 (A)--O -10.23263 15.96515 8 (A)--O -10.22989 15.96673 9 (A)--O -10.22889 15.96640 10 (A)--O -10.22856 15.96497 11 (A)--O -10.22832 15.96728 12 (A)--O -10.22807 15.96412 13 (A)--O -10.22288 15.96524 14 (A)--O -10.22148 15.96663 15 (A)--O -10.22033 15.96626 16 (A)--O -10.21997 15.96510 17 (A)--O -10.21907 15.96621 18 (A)--O -10.21556 15.96509 19 (A)--O -7.96437 18.63991 20 (A)--O -7.96118 18.63991 21 (A)--O -5.92910 17.50096 22 (A)--O -5.92582 17.50220 23 (A)--O -5.92282 17.51302 24 (A)--O -5.92060 17.52289 25 (A)--O -5.91995 17.51190 26 (A)--O -5.91713 17.52319 27 (A)--O -4.56856 1.98991 28 (A)--O -4.56532 1.98926 29 (A)--O -2.66262 2.64631 30 (A)--O -2.65896 2.64628 31 (A)--O -2.65351 2.64460 32 (A)--O -2.65229 2.64633 33 (A)--O -2.65016 2.64464 34 (A)--O -2.64962 2.64656 35 (A)--O -0.92867 1.84694 36 (A)--O -0.86713 2.00664 37 (A)--O -0.80645 1.39392 38 (A)--O -0.79708 1.39347 39 (A)--O -0.76436 2.05774 40 (A)--O -0.72419 1.66199 41 (A)--O -0.72120 1.47605 42 (A)--O -0.71713 1.88405 43 (A)--O -0.71186 1.51503 44 (A)--O -0.71086 1.72480 45 (A)--O -0.61218 2.01685 46 (A)--O -0.59621 1.40033 47 (A)--O -0.59125 1.53424 48 (A)--O -0.58744 1.39824 49 (A)--O -0.58253 1.52435 50 (A)--O -0.52591 1.90130 51 (A)--O -0.51469 2.04710 52 (A)--O -0.50604 2.13878 53 (A)--O -0.49200 1.44160 54 (A)--O -0.49002 2.40668 55 (A)--O -0.48996 2.45674 56 (A)--O -0.48544 2.68952 57 (A)--O -0.48360 1.45471 58 (A)--O -0.47825 2.57492 59 (A)--O -0.47515 2.31894 60 (A)--O -0.47380 2.78572 61 (A)--O -0.47152 2.78056 62 (A)--O -0.46120 2.38639 63 (A)--O -0.45171 1.52498 64 (A)--O -0.44310 1.47004 65 (A)--O -0.42876 1.58142 66 (A)--O -0.41903 1.69568 67 (A)--O -0.41501 1.37583 68 (A)--O -0.41193 1.34732 69 (A)--O -0.40776 1.47195 70 (A)--O -0.39985 1.34229 71 (A)--O -0.39869 1.31826 72 (A)--O -0.38837 1.37200 73 (A)--O -0.38673 1.46031 74 (A)--O -0.36412 1.53801 75 (A)--O -0.35121 1.33967 76 (A)--O -0.34552 1.43899 77 (A)--O -0.34074 1.36275 78 (A)--O -0.33816 0.98213 79 (A)--O -0.33034 1.40129 80 (A)--O -0.32876 0.97044 81 (A)--O -0.30841 1.80450 82 (A)--O -0.30258 1.72278 83 (A)--O -0.28463 1.62771 84 (A)--O -0.27466 1.65159 85 (A)--O -0.26998 1.70448 86 (A)--O -0.26142 1.74918 87 (A)--O -0.24629 1.21210 88 (A)--O -0.24426 1.09213 89 (A)--O -0.23770 1.17199 90 (A)--O -0.23499 1.09473 91 (A)--V -0.09971 1.64441 92 (A)--V -0.06387 1.86954 93 (A)--V -0.05176 1.78978 94 (A)--V -0.04707 1.11667 95 (A)--V -0.03898 1.07528 96 (A)--V -0.03381 1.34308 97 (A)--V -0.03085 1.74859 98 (A)--V -0.02465 1.34223 99 (A)--V -0.01845 1.47603 100 (A)--V -0.00530 1.19354 101 (A)--V -0.00261 1.24928 102 (A)--V 0.00297 1.82120 103 (A)--V 0.01054 0.89325 104 (A)--V 0.01774 1.56707 105 (A)--V 0.05561 1.60686 106 (A)--V 0.07371 0.85029 107 (A)--V 0.08731 0.99420 108 (A)--V 0.08973 1.38665 109 (A)--V 0.09571 1.57343 110 (A)--V 0.10176 0.90179 111 (A)--V 0.10475 1.50805 112 (A)--V 0.10485 1.10117 113 (A)--V 0.11851 0.79186 114 (A)--V 0.11921 1.02048 115 (A)--V 0.12691 1.10605 116 (A)--V 0.12995 1.38945 117 (A)--V 0.13700 1.31502 118 (A)--V 0.14046 1.16909 119 (A)--V 0.14818 1.06097 120 (A)--V 0.15302 1.32848 121 (A)--V 0.15988 1.49722 122 (A)--V 0.16494 1.47626 123 (A)--V 0.18372 1.26170 124 (A)--V 0.20188 0.90239 125 (A)--V 0.20674 1.44735 126 (A)--V 0.21019 1.47970 127 (A)--V 0.21594 0.87669 128 (A)--V 0.22629 1.57929 129 (A)--V 0.23626 1.59605 130 (A)--V 0.24518 1.52277 131 (A)--V 0.24891 1.66955 132 (A)--V 0.25459 1.52861 133 (A)--V 0.26121 1.72538 134 (A)--V 0.26400 1.78184 135 (A)--V 0.28369 1.66778 136 (A)--V 0.29261 1.78503 137 (A)--V 0.31544 1.60779 138 (A)--V 0.34430 1.86996 139 (A)--V 0.35048 1.32984 140 (A)--V 0.35730 1.22050 141 (A)--V 0.35998 1.67956 142 (A)--V 0.36896 2.28067 143 (A)--V 0.37089 2.06178 144 (A)--V 0.37977 1.68374 145 (A)--V 0.38312 2.14447 146 (A)--V 0.38850 1.28877 147 (A)--V 0.41223 2.11648 148 (A)--V 0.41864 2.33635 149 (A)--V 0.42669 2.27467 150 (A)--V 0.44510 1.87316 151 (A)--V 0.44769 2.16509 152 (A)--V 0.45422 1.89276 153 (A)--V 0.45944 2.12578 154 (A)--V 0.47433 2.19903 155 (A)--V 0.48589 1.92461 156 (A)--V 0.49784 1.95229 157 (A)--V 0.50165 1.99239 158 (A)--V 0.51021 1.89493 159 (A)--V 0.52396 1.86595 160 (A)--V 0.52732 1.83793 161 (A)--V 0.53467 2.07150 162 (A)--V 0.53672 2.42215 163 (A)--V 0.54291 2.21112 164 (A)--V 0.54375 2.07532 165 (A)--V 0.54467 2.10545 166 (A)--V 0.55572 2.19371 167 (A)--V 0.56284 2.16730 168 (A)--V 0.57078 2.24808 169 (A)--V 0.59026 2.14684 170 (A)--V 0.59532 2.08592 171 (A)--V 0.60044 2.12051 172 (A)--V 0.60282 2.16951 173 (A)--V 0.60521 1.90934 174 (A)--V 0.61052 2.11128 175 (A)--V 0.61365 2.01386 176 (A)--V 0.62509 2.14391 177 (A)--V 0.63305 2.14872 178 (A)--V 0.63735 2.15667 179 (A)--V 0.64881 2.19092 180 (A)--V 0.65430 2.17662 181 (A)--V 0.66667 2.15595 182 (A)--V 0.68177 2.17565 183 (A)--V 0.69005 2.17879 184 (A)--V 0.69509 2.21483 185 (A)--V 0.71125 2.43427 186 (A)--V 0.72555 2.28121 187 (A)--V 0.74362 2.17935 188 (A)--V 0.74576 2.33563 189 (A)--V 0.75104 2.20505 190 (A)--V 0.77875 2.46888 191 (A)--V 0.77950 2.50372 192 (A)--V 0.77999 2.74021 193 (A)--V 0.78562 2.69963 194 (A)--V 0.80183 2.58537 195 (A)--V 0.80887 2.57210 196 (A)--V 0.81506 2.53312 197 (A)--V 0.82062 2.46430 198 (A)--V 0.82779 2.46106 199 (A)--V 0.83218 2.31850 200 (A)--V 0.84824 2.40935 201 (A)--V 0.85050 2.44355 202 (A)--V 0.85248 2.45789 203 (A)--V 0.86314 2.30129 204 (A)--V 0.86532 2.45486 205 (A)--V 0.87330 2.33881 206 (A)--V 0.87769 2.40009 207 (A)--V 0.87860 2.46096 208 (A)--V 0.88475 2.51971 209 (A)--V 0.88669 2.51446 210 (A)--V 0.89934 2.45219 211 (A)--V 0.90420 2.51058 212 (A)--V 0.92834 2.30632 213 (A)--V 0.93791 2.55310 214 (A)--V 0.94789 2.50134 215 (A)--V 0.95261 2.36269 216 (A)--V 0.95475 2.47434 217 (A)--V 0.96563 2.48394 218 (A)--V 0.96730 2.32909 219 (A)--V 0.99232 2.36201 220 (A)--V 0.99488 2.44596 221 (A)--V 1.01839 2.31527 222 (A)--V 1.02725 2.56011 223 (A)--V 1.05972 2.22927 224 (A)--V 1.06555 2.24228 225 (A)--V 1.06719 2.31368 226 (A)--V 1.07587 2.39715 227 (A)--V 1.08486 2.34505 228 (A)--V 1.08922 2.30322 229 (A)--V 1.09770 2.23878 230 (A)--V 1.11929 2.41929 231 (A)--V 1.13650 2.33787 232 (A)--V 1.15306 2.45710 233 (A)--V 1.19906 2.39353 234 (A)--V 1.20059 2.41456 235 (A)--V 1.25183 2.54845 236 (A)--V 1.26549 2.37815 237 (A)--V 1.27478 2.37704 238 (A)--V 1.31368 2.52494 239 (A)--V 1.33092 2.89977 240 (A)--V 1.36418 2.51754 241 (A)--V 1.36981 2.55945 242 (A)--V 1.38321 2.68232 243 (A)--V 1.41748 2.87982 244 (A)--V 1.43210 2.63821 245 (A)--V 1.44036 2.83366 246 (A)--V 1.44435 2.58300 247 (A)--V 1.45356 2.58263 248 (A)--V 1.45399 2.58445 249 (A)--V 1.46276 2.58374 250 (A)--V 1.47227 2.59893 251 (A)--V 1.48089 2.59948 252 (A)--V 1.50496 2.65390 253 (A)--V 1.51411 2.65720 254 (A)--V 1.51829 2.85998 255 (A)--V 1.54614 2.87308 256 (A)--V 1.55449 2.70847 257 (A)--V 1.57083 2.73413 258 (A)--V 1.61480 3.16506 259 (A)--V 1.62387 3.08803 260 (A)--V 1.62869 3.03705 261 (A)--V 1.66721 3.27067 262 (A)--V 1.68355 3.14810 263 (A)--V 1.68477 3.49020 264 (A)--V 1.68903 3.09767 265 (A)--V 1.69898 3.09643 266 (A)--V 1.70498 3.06423 267 (A)--V 1.70870 3.69552 268 (A)--V 1.72679 3.61573 269 (A)--V 1.73006 3.64128 270 (A)--V 1.73292 3.67527 271 (A)--V 1.74105 3.38159 272 (A)--V 1.74531 3.48074 273 (A)--V 1.77812 3.29087 274 (A)--V 1.78013 3.17953 275 (A)--V 1.79214 3.35781 276 (A)--V 1.82867 3.42426 277 (A)--V 1.83559 3.19539 278 (A)--V 1.84273 3.40336 279 (A)--V 1.84609 3.16772 280 (A)--V 1.86099 3.02758 281 (A)--V 1.87803 3.31807 282 (A)--V 1.88390 3.28839 283 (A)--V 1.88838 3.32717 284 (A)--V 1.89275 3.14782 285 (A)--V 1.89300 3.28892 286 (A)--V 1.90370 3.45420 287 (A)--V 1.93160 3.39585 288 (A)--V 1.93644 3.45784 289 (A)--V 1.96448 3.40918 290 (A)--V 1.97056 3.38966 291 (A)--V 1.98166 3.39381 292 (A)--V 1.99693 3.48415 293 (A)--V 2.04999 3.21797 294 (A)--V 2.05375 3.75340 295 (A)--V 2.05963 3.21765 296 (A)--V 2.07088 3.29302 297 (A)--V 2.07377 3.71395 298 (A)--V 2.07936 3.26692 299 (A)--V 2.09583 3.78789 300 (A)--V 2.10233 3.85029 301 (A)--V 2.10773 3.85867 302 (A)--V 2.16978 3.37528 303 (A)--V 2.17900 3.37447 304 (A)--V 2.18414 3.39814 305 (A)--V 2.18476 3.40058 306 (A)--V 2.19184 3.40550 307 (A)--V 2.19395 3.43114 308 (A)--V 2.19497 3.40116 309 (A)--V 2.22544 3.73526 310 (A)--V 2.40497 3.79993 311 (A)--V 2.40685 3.77092 312 (A)--V 2.41393 3.79712 313 (A)--V 2.41817 3.77994 314 (A)--V 2.42698 3.67407 315 (A)--V 2.43639 3.67398 316 (A)--V 2.52733 4.10141 317 (A)--V 2.53756 4.10393 318 (A)--V 2.55587 3.86123 319 (A)--V 2.55701 4.02303 320 (A)--V 2.56595 4.09789 321 (A)--V 2.57505 4.12221 322 (A)--V 2.60615 4.18578 323 (A)--V 2.61863 4.19606 324 (A)--V 2.64641 4.20333 325 (A)--V 2.65841 4.20255 326 (A)--V 2.66949 3.96384 327 (A)--V 2.67954 3.96684 328 (A)--V 2.73817 4.44196 329 (A)--V 2.76720 4.32416 330 (A)--V 2.88779 4.50456 331 (A)--V 2.91156 4.51577 332 (A)--V 3.05579 4.65320 333 (A)--V 3.06590 4.65040 334 (A)--V 3.08641 5.04546 335 (A)--V 6.26934 8.30617 336 (A)--V 6.28803 8.32194 337 (A)--V 6.52463 8.52702 338 (A)--V 6.69194 8.66767 339 (A)--V 6.91933 8.85494 340 (A)--V 6.99958 8.93219 341 (A)--V 34.63417 8.71746 342 (A)--V 34.73104 8.74952 Total kinetic energy from orbitals= 1.532256251902D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 16 23:09:32 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4033 LenP2D= 14753. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 23:09:41 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 23:09:43 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 23:14:18 2008, MaxMem= 222822400 cpu: 273.0 (Enter D:\g03w\l716.exe) Dipole = 6.02493955D-01 4.09163387D-01 1.28265205D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.101591439 -0.026274270 0.000277184 2 6 -0.065038304 0.077890829 -0.000484223 3 7 0.148493570 -0.139610908 0.000555374 4 6 0.010039349 0.034638287 -0.000166271 5 16 -0.047437607 0.039030553 -0.000232476 6 16 0.056695707 0.025898602 -0.000091768 7 80 -0.000150885 -0.017360358 0.000015830 8 80 0.004557115 -0.015787627 -0.000021601 9 6 0.045607138 -0.028539768 -0.000404963 10 6 0.045564967 0.027107172 -0.000416525 11 6 -0.014443566 0.049106001 0.000104647 12 6 -0.071420174 0.043591244 0.000601808 13 6 -0.048549277 -0.008690747 0.000451016 14 6 -0.004338705 -0.052890252 0.000074751 15 6 0.023710723 -0.047086846 0.003247240 16 6 0.048942732 0.010997196 0.002367810 17 6 0.049573937 0.067088952 0.000294565 18 6 -0.004577840 0.050153748 -0.002096011 19 6 -0.052288546 0.008042703 -0.003307769 20 6 -0.031788977 -0.043345392 -0.000262340 21 1 0.029974603 -0.018834454 -0.000270908 22 1 0.031200682 0.016292988 -0.000294203 23 1 0.001897035 0.032092592 -0.000044960 24 1 -0.029846274 -0.015534586 0.000287046 25 1 -0.001130552 -0.035334521 0.000013314 26 1 0.014158156 -0.032613137 0.002026512 27 1 0.032106108 -0.003954744 0.001886104 28 1 -0.013686100 0.029280625 -0.001850300 29 1 -0.035235092 0.003432447 -0.002126182 30 1 -0.020998483 -0.028786330 -0.000132703 ------------------------------------------------------------------- Cartesian Forces: Max 0.148493570 RMS 0.037307933 Leave Link 716 at Sat Feb 16 23:14:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.203728482 RMS 0.033344267 Search for a local minimum. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00288 Eigenvalues --- 0.00345 0.00454 0.00478 0.00478 0.00480 Eigenvalues --- 0.00480 0.00481 0.00482 0.00483 0.00484 Eigenvalues --- 0.00533 0.00534 0.00565 0.00597 0.00608 Eigenvalues --- 0.00627 0.00629 0.00633 0.00722 0.00725 Eigenvalues --- 0.07104 0.08781 0.12365 0.13138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17038 Eigenvalues --- 0.17421 0.19421 0.19973 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23471 0.23472 0.24985 Eigenvalues --- 0.24995 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29028 Eigenvalues --- 0.29028 0.29178 0.29188 0.29195 0.29199 Eigenvalues --- 0.29206 0.29221 0.29516 0.29523 0.29731 Eigenvalues --- 0.29763 0.29778 0.29802 0.30178 0.30181 Eigenvalues --- 0.30222 0.30230 0.31697 0.31738 0.32080 Eigenvalues --- 0.32113 0.33696 0.35223 0.597501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68480697D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.15779176 RMS(Int)= 0.00157623 Iteration 2 RMS(Cart)= 0.00512389 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78614 -0.10366 0.00000 -0.07507 -0.07507 2.71107 R2 2.80135 -0.07738 0.00000 -0.05755 -0.05757 2.74378 R3 4.81289 0.00814 0.00000 0.00995 0.00993 4.82282 R4 2.51139 -0.20373 0.00000 -0.10575 -0.10575 2.40564 R5 3.58990 -0.05310 0.00000 -0.05095 -0.05095 3.53895 R6 3.59657 -0.04935 0.00000 -0.04795 -0.04795 3.54862 R7 4.73935 -0.01225 0.00000 -0.01281 -0.01278 4.72657 R8 4.72999 0.00086 0.00000 0.00098 0.00098 4.73097 R9 3.87009 0.01651 0.00000 0.01676 0.01676 3.88684 R10 3.88608 0.01757 0.00000 0.01799 0.01799 3.90407 R11 2.87459 -0.08813 0.00000 -0.06935 -0.06932 2.80527 R12 2.87507 -0.08800 0.00000 -0.06927 -0.06925 2.80583 R13 2.16275 -0.03540 0.00000 -0.02839 -0.02839 2.13436 R14 2.87603 -0.08675 0.00000 -0.06837 -0.06837 2.80766 R15 2.16244 -0.03520 0.00000 -0.02822 -0.02822 2.13422 R16 2.83934 -0.07170 0.00000 -0.05469 -0.05471 2.78463 R17 2.15059 -0.03215 0.00000 -0.02551 -0.02551 2.12508 R18 2.83461 -0.07188 0.00000 -0.05459 -0.05461 2.78000 R19 2.87617 -0.08669 0.00000 -0.06834 -0.06834 2.80782 R20 2.15138 -0.03365 0.00000 -0.02672 -0.02672 2.12466 R21 2.16289 -0.03535 0.00000 -0.02835 -0.02835 2.13454 R22 2.87597 -0.08680 0.00000 -0.06841 -0.06841 2.80756 R23 2.87488 -0.08802 0.00000 -0.06928 -0.06926 2.80562 R24 2.16334 -0.03561 0.00000 -0.02857 -0.02857 2.13477 R25 2.83660 -0.07156 0.00000 -0.05445 -0.05447 2.78213 R26 2.15204 -0.03240 0.00000 -0.02574 -0.02574 2.12629 R27 2.83715 -0.07194 0.00000 -0.05476 -0.05478 2.78236 R28 2.87609 -0.08700 0.00000 -0.06858 -0.06858 2.80751 R29 2.15109 -0.03237 0.00000 -0.02570 -0.02570 2.12539 R30 2.87521 -0.08787 0.00000 -0.06918 -0.06915 2.80606 R31 2.16298 -0.03546 0.00000 -0.02844 -0.02844 2.13453 R32 2.16313 -0.03563 0.00000 -0.02858 -0.02858 2.13455 A1 2.00635 0.00939 0.00000 0.00920 0.00922 2.01557 A2 2.63097 -0.02060 0.00000 -0.01681 -0.01678 2.61418 A3 1.64581 0.01120 0.00000 0.00761 0.00757 1.65337 A4 1.95436 0.00334 0.00000 0.00215 0.00213 1.95648 A5 2.22872 0.03419 0.00000 0.03001 0.03002 2.25875 A6 2.10011 -0.03753 0.00000 -0.03216 -0.03215 2.06796 A7 1.50266 0.01034 0.00000 0.01145 0.01149 1.51416 A8 1.82602 0.06792 0.00000 0.05889 0.05889 1.88490 A9 1.18034 -0.02488 0.00000 -0.02121 -0.02119 1.15915 A10 2.04664 0.00002 0.00000 0.00001 0.00001 2.04665 A11 2.79443 -0.00562 0.00000 -0.00488 -0.00488 2.78956 A12 2.08552 0.00191 0.00000 0.00178 0.00183 2.08735 A13 2.09855 -0.00099 0.00000 -0.00093 -0.00096 2.09759 A14 2.09912 -0.00091 0.00000 -0.00085 -0.00087 2.09825 A15 2.08803 0.00142 0.00000 0.00130 0.00133 2.08936 A16 2.09530 -0.00029 0.00000 -0.00021 -0.00022 2.09507 A17 2.09986 -0.00113 0.00000 -0.00109 -0.00111 2.09875 A18 2.10537 0.00057 0.00000 0.00044 0.00041 2.10579 A19 2.07022 0.00003 0.00000 0.00011 0.00012 2.07035 A20 2.10759 -0.00060 0.00000 -0.00055 -0.00054 2.10705 A21 2.09171 0.00243 0.00000 0.00217 0.00219 2.09390 A22 2.09821 0.00348 0.00000 0.00308 0.00311 2.10132 A23 2.09326 -0.00591 0.00000 -0.00525 -0.00530 2.08796 A24 2.10345 0.00011 0.00000 0.00000 -0.00002 2.10343 A25 2.09150 0.00013 0.00000 0.00020 0.00021 2.09171 A26 2.08823 -0.00025 0.00000 -0.00020 -0.00019 2.08804 A27 2.09073 0.00190 0.00000 0.00172 0.00175 2.09248 A28 2.09489 -0.00058 0.00000 -0.00048 -0.00049 2.09440 A29 2.09757 -0.00131 0.00000 -0.00124 -0.00126 2.09631 A30 2.08823 0.00156 0.00000 0.00142 0.00145 2.08968 A31 2.09931 -0.00123 0.00000 -0.00118 -0.00120 2.09812 A32 2.09564 -0.00033 0.00000 -0.00024 -0.00025 2.09539 A33 2.10688 -0.00001 0.00000 -0.00009 -0.00012 2.10676 A34 2.07291 0.00020 0.00000 0.00025 0.00026 2.07317 A35 2.10340 -0.00019 0.00000 -0.00016 -0.00015 2.10326 A36 2.07354 0.00296 0.00000 0.00262 0.00265 2.07619 A37 2.11896 0.00240 0.00000 0.00214 0.00217 2.12113 A38 2.09067 -0.00536 0.00000 -0.00476 -0.00481 2.08586 A39 2.10611 0.00005 0.00000 -0.00004 -0.00007 2.10604 A40 2.10567 -0.00032 0.00000 -0.00029 -0.00028 2.10540 A41 2.07140 0.00027 0.00000 0.00033 0.00034 2.07175 A42 2.08876 0.00162 0.00000 0.00148 0.00151 2.09027 A43 2.09997 -0.00132 0.00000 -0.00127 -0.00129 2.09868 A44 2.09445 -0.00030 0.00000 -0.00021 -0.00022 2.09423 A45 2.08572 0.00214 0.00000 0.00199 0.00204 2.08776 A46 2.09880 -0.00106 0.00000 -0.00099 -0.00101 2.09779 A47 2.09866 -0.00108 0.00000 -0.00100 -0.00103 2.09763 A48 3.23775 0.01517 0.00000 0.01315 0.01315 3.25090 A49 3.14329 0.00001 0.00000 0.00001 0.00001 3.14330 A50 3.14120 0.00017 0.00000 0.00012 0.00012 3.14132 D1 -3.13892 0.00011 0.00000 0.00004 0.00004 -3.13888 D2 0.00248 0.00016 0.00000 0.00013 0.00013 0.00260 D3 -0.00518 -0.00008 0.00000 -0.00009 -0.00008 -0.00527 D4 3.13622 -0.00004 0.00000 0.00000 0.00000 3.13622 D5 3.13096 0.00029 0.00000 0.00032 0.00032 3.13127 D6 -0.01024 0.00012 0.00000 0.00020 0.00020 -0.01004 D7 0.00394 0.00005 0.00000 0.00005 0.00005 0.00399 D8 -3.13726 -0.00012 0.00000 -0.00007 -0.00007 -3.13733 D9 0.00526 0.00010 0.00000 0.00011 0.00010 0.00536 D10 -3.13615 0.00005 0.00000 0.00002 0.00002 -3.13614 D11 -0.00685 -0.00019 0.00000 -0.00032 -0.00032 -0.00717 D12 3.13453 -0.00014 0.00000 -0.00022 -0.00023 3.13431 D13 -0.00307 0.00001 0.00000 -0.00002 -0.00002 -0.00309 D14 -0.06352 0.00035 0.00000 0.00031 0.00030 -0.06322 D15 3.07798 -0.00037 0.00000 -0.00031 -0.00031 3.07767 D16 -3.13096 -0.00004 0.00000 -0.00006 -0.00006 -3.13102 D17 -0.05911 -0.00004 0.00000 -0.00002 -0.00001 -0.05913 D18 3.07932 0.00010 0.00000 0.00011 0.00011 3.07943 D19 -0.00429 -0.00001 0.00000 -0.00001 -0.00001 -0.00430 D20 3.13558 -0.00001 0.00000 -0.00001 -0.00001 3.13557 D21 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D23 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14132 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D26 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D29 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D30 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 3.13994 0.00001 0.00000 0.00001 0.00001 3.13996 D34 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D35 -0.00152 0.00000 0.00000 0.00001 0.00001 -0.00151 D36 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D37 -3.13977 -0.00001 0.00000 -0.00001 -0.00001 -3.13978 D38 0.00179 -0.00001 0.00000 -0.00001 -0.00001 0.00178 D39 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D40 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D41 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D42 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D43 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D44 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D45 -0.00169 0.00004 0.00000 0.00004 0.00004 -0.00165 D46 3.13874 0.00004 0.00000 0.00005 0.00005 3.13879 D47 3.14134 0.00002 0.00000 0.00002 0.00002 3.14136 D48 -0.00141 0.00002 0.00000 0.00002 0.00002 -0.00139 D49 0.00150 0.00000 0.00000 -0.00001 -0.00001 0.00149 D50 -3.14040 -0.00001 0.00000 -0.00002 -0.00002 -3.14042 D51 -3.14153 0.00002 0.00000 0.00001 0.00001 -3.14151 D52 -0.00025 0.00001 0.00000 0.00001 0.00001 -0.00024 D53 3.13903 0.00008 0.00000 0.00008 0.00008 3.13911 D54 0.00055 -0.00007 0.00000 -0.00006 -0.00006 0.00049 D55 -0.00138 0.00008 0.00000 0.00007 0.00007 -0.00131 D56 -3.13986 -0.00007 0.00000 -0.00007 -0.00007 -3.13993 D57 -3.13762 -0.00010 0.00000 -0.00010 -0.00010 -3.13772 D58 0.00357 -0.00010 0.00000 -0.00009 -0.00009 0.00348 D59 0.00078 0.00006 0.00000 0.00004 0.00004 0.00082 D60 -3.14121 0.00006 0.00000 0.00005 0.00005 -3.14116 D61 -0.00095 -0.00002 0.00000 -0.00001 -0.00001 -0.00096 D62 3.14092 -0.00001 0.00000 -0.00001 -0.00001 3.14091 D63 3.14103 -0.00002 0.00000 -0.00002 -0.00002 3.14101 D64 -0.00028 -0.00001 0.00000 -0.00002 -0.00002 -0.00030 D65 -0.00021 -0.00001 0.00000 0.00000 0.00000 -0.00021 D66 -3.14149 0.00001 0.00000 0.00000 0.00000 -3.14148 D67 3.14111 -0.00001 0.00000 0.00000 0.00000 3.14111 D68 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.203728 0.000450 NO RMS Force 0.033344 0.000300 NO Maximum Displacement 0.561000 0.001800 NO RMS Displacement 0.154599 0.001200 NO Predicted change in Energy=-1.056415D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 23:14:23 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.768998 -0.043648 -0.018319 2 6 0 -0.292128 0.921848 -0.021883 3 7 0 -1.134627 1.876165 -0.026771 4 6 0 0.348983 -1.433486 -0.009369 5 16 0 1.806158 -2.609791 -0.000649 6 16 0 -1.384644 -2.155184 -0.005527 7 80 0 3.264536 -0.577773 0.000195 8 80 0 -3.013819 -0.254289 -0.001857 9 6 0 -7.417443 2.194481 0.030927 10 6 0 -7.387371 0.710303 0.032900 11 6 0 -6.082349 0.000190 0.022373 12 6 0 -4.816623 0.754618 0.009711 13 6 0 -4.846533 2.225426 0.007571 14 6 0 -6.141562 2.953779 0.018191 15 6 0 4.932820 3.556292 -0.080977 16 6 0 4.026542 2.379030 -0.082719 17 6 0 4.568560 1.012845 0.002412 18 6 0 6.024831 0.814534 0.090727 19 6 0 6.949069 1.977711 0.095705 20 6 0 6.400999 3.355078 0.009610 21 1 0 -8.405032 2.742448 0.039148 22 1 0 -8.353367 0.125274 0.042570 23 1 0 -6.080947 -1.124352 0.024389 24 1 0 -3.882955 2.804673 -0.002145 25 1 0 -6.156483 4.083229 0.016803 26 1 0 4.507884 4.600918 -0.146871 27 1 0 2.916411 2.550002 -0.149224 28 1 0 6.459239 -0.220832 0.156128 29 1 0 8.065067 1.817376 0.164384 30 1 0 7.097187 4.244573 0.012715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.434637 0.000000 3 N 2.703616 1.273008 0.000000 4 C 1.451944 2.441061 3.627009 0.000000 5 S 2.767870 4.108008 5.364019 1.872733 0.000000 6 S 3.016111 3.265270 4.039150 1.877851 3.223028 7 Hg 2.552125 3.859949 5.037378 3.038550 2.501193 8 Hg 3.788714 2.965013 2.840919 3.563566 5.364753 9 C 8.487018 7.238267 6.291139 8.572115 10.399849 10 C 8.191302 7.098608 6.360786 8.028001 9.774719 11 C 6.851608 5.863281 5.291658 6.589269 8.309096 12 C 5.642445 4.527695 3.849194 5.609960 7.428365 13 C 6.056695 4.737382 3.728459 6.354629 8.224214 14 C 7.532711 6.192433 5.121784 7.834285 9.701542 15 C 5.504626 5.851826 6.296005 6.776029 6.913975 16 C 4.060186 4.558288 5.185910 5.297650 5.461244 17 C 3.943764 4.861600 5.768233 4.877448 4.555696 18 C 5.326551 6.318873 7.238695 6.105641 5.434294 19 C 6.503243 7.318716 8.085262 7.430238 6.892314 20 C 6.578111 7.121765 7.679464 7.717357 7.529431 21 H 9.587933 8.314898 7.322130 9.699153 11.528940 22 H 9.124132 8.100756 7.428367 8.841002 10.521331 23 H 6.934803 6.139992 5.785482 6.437446 8.025808 24 H 5.454710 4.054560 2.901041 5.989269 7.853817 25 H 8.061925 6.662318 5.485623 8.529708 10.401946 26 H 5.963874 6.049074 6.267108 7.330034 7.701626 27 H 3.369798 3.600253 4.108523 4.741247 5.279981 28 H 5.695671 6.849698 7.880206 6.231625 5.232864 29 H 7.531893 8.407103 9.201868 8.374739 7.668180 30 H 7.644330 8.102078 8.565844 8.819246 8.658954 6 7 8 9 10 6 S 0.000000 7 Hg 4.909494 0.000000 8 Hg 2.503523 6.286684 0.000000 9 C 7.437445 11.035897 5.038795 0.000000 10 C 6.651709 10.729554 4.478794 1.484484 0.000000 11 C 5.168641 9.364763 3.079159 2.568553 1.485751 12 C 4.499519 8.190268 2.065945 2.972864 2.571234 13 C 5.583421 8.581807 3.083490 2.571203 2.958395 14 C 6.980711 10.047231 4.480499 1.484779 2.566211 15 C 8.516866 4.458728 8.813391 12.425621 12.645146 16 C 7.060169 3.054540 7.517153 11.446037 11.535832 17 C 6.743671 2.056830 7.687530 12.044141 11.959797 18 C 7.983032 3.092885 9.102096 13.513051 13.412731 19 C 9.302787 4.485020 10.210313 14.368294 14.392491 20 C 9.538315 5.030388 10.082979 13.867111 14.039748 21 H 8.560061 12.132774 6.168248 1.129454 2.272726 22 H 7.332523 11.639232 5.353205 2.271059 1.129380 23 H 4.808199 9.361485 3.188255 3.577838 2.252283 24 H 5.553535 7.907438 3.180038 3.586925 4.082713 25 H 7.854218 10.510985 5.356374 2.271032 3.590539 26 H 8.965868 5.327888 8.953776 12.167004 12.516641 27 H 6.376402 3.150633 6.561509 10.341537 10.468313 28 H 8.080492 3.218361 9.474435 14.085870 13.878430 29 H 10.252178 5.367383 11.272141 15.487677 15.492603 30 H 10.625379 6.159902 11.066726 14.658707 14.909524 11 12 13 14 15 11 C 0.000000 12 C 1.473561 0.000000 13 C 2.545415 1.471113 0.000000 14 C 2.954185 2.567458 1.485837 0.000000 15 C 11.575426 10.144419 9.869893 11.091203 0.000000 16 C 10.385547 8.991598 8.874863 10.184834 1.485694 17 C 10.698959 9.388738 9.492857 10.884584 2.570751 18 C 12.134728 10.841922 10.962850 12.353248 2.956215 19 C 13.180813 11.829407 11.798532 13.127198 2.566788 20 C 12.926306 11.515096 11.304118 12.548982 1.484669 21 H 3.593761 4.102318 3.596002 2.273411 13.363198 22 H 2.274550 3.592451 4.087756 3.590698 13.722605 23 H 1.124545 2.264787 3.570025 4.078586 11.967564 24 H 3.564135 2.252687 1.124323 2.263614 8.848109 25 H 4.083716 3.588164 2.273210 1.129550 11.102245 26 H 11.547657 10.087863 9.652561 10.777338 1.129671 27 H 9.354606 7.940308 7.771308 9.068513 2.254591 28 H 12.544248 11.318923 11.568350 12.995282 4.080790 29 H 14.264351 12.926381 12.918998 14.252757 3.590962 30 H 13.846120 12.414454 12.113192 13.301528 2.273103 16 17 18 19 20 16 C 0.000000 17 C 1.472241 0.000000 18 C 2.543795 1.472363 0.000000 19 C 2.955344 2.570310 1.485672 0.000000 20 C 2.568898 2.973876 2.569523 1.484902 0.000000 21 H 12.437482 13.088429 14.558175 15.373238 14.818729 22 H 12.584008 12.952435 14.394789 15.414243 15.103775 23 H 10.697967 10.861864 12.260242 13.394372 13.261391 24 H 7.921351 8.639373 10.106112 10.863986 10.298679 25 H 10.325124 11.155895 12.612463 13.273844 12.578577 26 H 2.274333 3.591690 4.085864 3.591580 2.271671 27 H 1.125186 2.261734 3.568150 4.080421 3.579906 28 H 3.568522 2.262798 1.124709 2.253259 3.579384 29 H 4.084875 3.591528 2.274573 1.129547 2.271036 30 H 3.594193 4.103429 3.594608 2.273212 1.129553 21 22 23 24 25 21 H 0.000000 22 H 2.617686 0.000000 23 H 4.511511 2.593412 0.000000 24 H 4.522694 5.212078 4.502123 0.000000 25 H 2.618047 4.526850 5.208135 2.608446 0.000000 26 H 13.047296 13.619070 12.038746 8.582169 10.678179 27 H 11.324646 11.529266 9.720261 6.805723 9.203030 28 H 15.157219 14.817084 12.573384 10.776814 13.330446 29 H 16.496534 16.505848 14.449329 11.989901 14.401679 30 H 15.574848 15.990282 14.229853 11.074162 13.254652 26 27 28 29 30 26 H 0.000000 27 H 2.595969 0.000000 28 H 5.210458 4.508036 0.000000 29 H 4.527531 5.209967 2.594811 0.000000 30 H 2.618576 4.514054 4.513024 2.617457 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.775945 -0.108550 -0.019602 2 6 0 -0.288096 0.853735 -0.022007 3 7 0 -1.133477 1.805505 -0.025732 4 6 0 0.360135 -1.499663 -0.012485 5 16 0 1.820861 -2.671566 -0.005163 6 16 0 -1.371301 -2.226606 -0.009725 7 80 0 3.273086 -0.635149 -0.001567 8 80 0 -3.006219 -0.330653 -0.003733 9 6 0 -7.417232 2.104743 0.031844 10 6 0 -7.382671 0.620661 0.031899 11 6 0 -6.075506 -0.085488 0.020565 12 6 0 -4.812068 0.672781 0.008986 13 6 0 -4.846425 2.143493 0.008746 14 6 0 -6.143652 2.867911 0.020198 15 6 0 4.928864 3.504045 -0.077249 16 6 0 4.026151 2.324051 -0.080590 17 6 0 4.572292 0.959402 0.002819 18 6 0 6.029149 0.765382 0.091001 19 6 0 6.949865 1.931342 0.097562 20 6 0 6.397638 3.307155 0.013202 21 1 0 -8.406475 2.649709 0.040690 22 1 0 -8.346894 0.032700 0.040730 23 1 0 -6.070703 -1.210022 0.021126 24 1 0 -3.884603 2.725664 -0.000139 25 1 0 -6.161989 3.997312 0.020270 26 1 0 4.500777 4.547466 -0.141828 27 1 0 2.915514 2.491749 -0.146969 28 1 0 6.466682 -0.268749 0.155099 29 1 0 8.066337 1.774295 0.166128 30 1 0 7.091132 4.198747 0.017518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3979579 0.0525454 0.0464212 Leave Link 202 at Sat Feb 16 23:14:25 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1839.2102216237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 23:14:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3997 LenP2D= 14703. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1930 NPtTot= 266308 NUsed= 275054 NTot= 275070 NSgBfM= 348 348 348 348. Leave Link 302 at Sat Feb 16 23:14:34 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 23:14:36 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20945.6408955206 Leave Link 401 at Sat Feb 16 23:14:57 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275053 words used for storage of precomputed grid. IEnd= 731514 IEndB= 731514 NGot= 222822400 MDV= 222241849 LenX= 222241849 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.79413921696 DIIS: error= 5.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.79413921696 IErMin= 1 ErrMin= 5.83D-03 ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 GapD= 0.153 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.85D-04 MaxDP=3.36D-02 OVMax= 3.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-04 CP: 1.00D+00 E= -1752.81119426463 Delta-E= -0.017055047670 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.81119426463 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.129D+00 0.871D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D+00 0.873D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=1.15D-02 DE=-1.71D-02 OVMax= 2.86D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.67D-04 CP: 9.99D-01 9.60D-01 E= -1752.80829686131 Delta-E= 0.002897403318 Rises=F Damp=F DIIS: error= 3.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.81119426463 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 3.61D-03 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: 0.118D-02 0.640D+00 0.359D+00 Coeff-En: 0.000D+00 0.697D+00 0.303D+00 Coeff: 0.168D-03 0.689D+00 0.311D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=1.15D-02 DE= 2.90D-03 OVMax= 2.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.11D-05 CP: 9.99D-01 1.01D+00 4.57D-01 E= -1752.81255084490 Delta-E= -0.004253983588 Rises=F Damp=F DIIS: error= 7.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.81255084490 IErMin= 4 ErrMin= 7.06D-04 ErrMax= 7.06D-04 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.06D-03 Coeff-Com: -0.184D-01 0.364D+00 0.213D+00 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D-01 0.362D+00 0.212D+00 0.445D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=3.50D-03 DE=-4.25D-03 OVMax= 3.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 9.99D-01 1.03D+00 3.78D-01 4.61D-01 E= -1752.81283487197 Delta-E= -0.000284027073 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.81283487197 IErMin= 5 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.113D-01 0.170D+00 0.106D+00 0.286D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.645D-01 0.935D+00 Coeff: -0.112D-01 0.169D+00 0.106D+00 0.285D+00 0.451D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=1.08D-03 DE=-2.84D-04 OVMax= 1.70D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 9.99D-01 1.03D+00 4.05D-01 4.83D-01 5.75D-01 E= -1752.81286960697 Delta-E= -0.000034735001 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.81286960697 IErMin= 6 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 3.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.374D-02 0.443D-01 0.336D-01 0.104D+00 0.289D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+00 0.900D+00 Coeff: -0.373D-02 0.442D-01 0.335D-01 0.104D+00 0.289D+00 0.533D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=5.28D-04 DE=-3.47D-05 OVMax= 5.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 9.99D-01 1.03D+00 4.07D-01 5.06D-01 6.08D-01 CP: 5.95D-01 E= -1752.81287422537 Delta-E= -0.000004618395 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.81287422537 IErMin= 7 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 4.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-03 0.388D-02 0.693D-02 0.223D-01 0.104D+00 0.277D+00 Coeff-Com: 0.586D+00 Coeff: -0.801D-03 0.388D-02 0.693D-02 0.223D-01 0.104D+00 0.277D+00 Coeff: 0.586D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.87D-04 DE=-4.62D-06 OVMax= 1.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 1.03D+00 4.09D-01 5.02D-01 6.28D-01 CP: 6.46D-01 6.91D-01 E= -1752.81287453684 Delta-E= -0.000000311471 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.81287453684 IErMin= 8 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04-0.255D-02 0.275D-03 0.148D-02 0.289D-01 0.953D-01 Coeff-Com: 0.280D+00 0.596D+00 Coeff: -0.495D-04-0.255D-02 0.275D-03 0.148D-02 0.289D-01 0.953D-01 Coeff: 0.280D+00 0.596D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=3.25D-05 DE=-3.11D-07 OVMax= 5.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 9.99D-01 1.03D+00 4.09D-01 5.02D-01 6.29D-01 CP: 6.48D-01 7.39D-01 6.67D-01 E= -1752.81287455361 Delta-E= -0.000000016768 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.81287455361 IErMin= 9 ErrMin= 5.37D-06 ErrMax= 5.37D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.206D-02-0.623D-03-0.155D-02 0.725D-02 0.303D-01 Coeff-Com: 0.112D+00 0.390D+00 0.466D+00 Coeff: 0.567D-04-0.206D-02-0.623D-03-0.155D-02 0.725D-02 0.303D-01 Coeff: 0.112D+00 0.390D+00 0.466D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=1.48D-05 DE=-1.68D-08 OVMax= 2.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.99D-01 1.03D+00 4.09D-01 5.03D-01 6.30D-01 CP: 6.51D-01 7.40D-01 7.60D-01 5.59D-01 E= -1752.81287456101 Delta-E= -0.000000007401 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.81287456101 IErMin=10 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-04-0.661D-03-0.341D-03-0.968D-03-0.382D-04 0.215D-02 Coeff-Com: 0.160D-01 0.120D+00 0.260D+00 0.604D+00 Coeff: 0.327D-04-0.661D-03-0.341D-03-0.968D-03-0.382D-04 0.215D-02 Coeff: 0.160D-01 0.120D+00 0.260D+00 0.604D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=3.80D-06 DE=-7.40D-09 OVMax= 7.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 9.99D-01 1.03D+00 4.09D-01 5.03D-01 6.31D-01 CP: 6.51D-01 7.41D-01 7.70D-01 6.15D-01 6.84D-01 E= -1752.81287456137 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.81287456137 IErMin=11 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 5.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.163D-03-0.127D-03-0.400D-03-0.741D-03-0.198D-02 Coeff-Com: -0.308D-02 0.235D-01 0.967D-01 0.358D+00 0.528D+00 Coeff: 0.142D-04-0.163D-03-0.127D-03-0.400D-03-0.741D-03-0.198D-02 Coeff: -0.308D-02 0.235D-01 0.967D-01 0.358D+00 0.528D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=2.20D-06 DE=-3.64D-10 OVMax= 5.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 9.99D-01 1.03D+00 4.09D-01 5.03D-01 6.31D-01 CP: 6.52D-01 7.41D-01 7.68D-01 6.30D-01 7.59D-01 CP: 6.20D-01 E= -1752.81287456154 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.81287456154 IErMin=12 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-05-0.219D-04-0.393D-04-0.155D-03-0.547D-03-0.173D-02 Coeff-Com: -0.409D-02-0.235D-02 0.264D-01 0.150D+00 0.337D+00 0.495D+00 Coeff: 0.534D-05-0.219D-04-0.393D-04-0.155D-03-0.547D-03-0.173D-02 Coeff: -0.409D-02-0.235D-02 0.264D-01 0.150D+00 0.337D+00 0.495D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=8.96D-07 DE=-1.72D-10 OVMax= 1.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.79D-09 CP: 9.99D-01 1.03D+00 4.09D-01 5.03D-01 6.31D-01 CP: 6.52D-01 7.41D-01 7.71D-01 6.33D-01 7.69D-01 CP: 7.20D-01 6.47D-01 E= -1752.81287456138 Delta-E= 0.000000000164 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1752.81287456154 IErMin=13 ErrMin= 7.65D-08 ErrMax= 7.65D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-06 0.130D-04 0.342D-06-0.177D-04-0.153D-03-0.569D-03 Coeff-Com: -0.148D-02-0.478D-02-0.592D-04 0.307D-01 0.120D+00 0.298D+00 Coeff-Com: 0.559D+00 Coeff: 0.656D-06 0.130D-04 0.342D-06-0.177D-04-0.153D-03-0.569D-03 Coeff: -0.148D-02-0.478D-02-0.592D-04 0.307D-01 0.120D+00 0.298D+00 Coeff: 0.559D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=3.76D-07 DE= 1.64D-10 OVMax= 5.49D-07 SCF Done: E(RB+HF-LYP) = -1752.81287456 A.U. after 13 cycles Convg = 0.5331D-08 -V/T = 2.1431 S**2 = 0.0000 KE= 1.533344632219D+03 PE=-7.711829726085D+03 EE= 2.586461997681D+03 Leave Link 502 at Sat Feb 16 23:28:27 2008, MaxMem= 222822400 cpu: 808.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3997 LenP2D= 14703. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 23:28:37 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 23:28:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 23:33:11 2008, MaxMem= 222822400 cpu: 270.0 (Enter D:\g03w\l716.exe) Dipole = 1.95074357D-01 3.46780345D-01 1.50087094D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.092174755 -0.025777050 0.000304040 2 6 -0.044769958 0.062736559 -0.000470116 3 7 0.102219110 -0.118308847 0.000643248 4 6 0.015159123 0.030422877 -0.000177763 5 16 -0.039965297 0.033876191 -0.000232090 6 16 0.049742964 0.023469379 -0.000116321 7 80 -0.000068966 -0.014724327 0.000012681 8 80 0.009368953 -0.010736251 -0.000052005 9 6 0.036887503 -0.020355049 -0.000305838 10 6 0.034928880 0.023486653 -0.000342558 11 6 -0.013619052 0.035949993 0.000065286 12 6 -0.056235252 0.033260248 0.000445849 13 6 -0.036919091 -0.008050589 0.000346738 14 6 -0.001115833 -0.041326179 0.000080226 15 6 0.017525884 -0.037722003 0.002628428 16 6 0.037827449 0.008442537 0.001759069 17 6 0.041190886 0.051252127 0.000199851 18 6 -0.000897546 0.039134644 -0.001602713 19 6 -0.040977064 0.007779509 -0.002620382 20 6 -0.025899681 -0.032942174 -0.000187894 21 1 0.023911354 -0.013250988 -0.000201356 22 1 0.023612059 0.013596494 -0.000236102 23 1 0.000193064 0.024497546 -0.000049709 24 1 -0.021290481 -0.012417465 0.000219618 25 1 0.000818713 -0.027321398 0.000020678 26 1 0.009877586 -0.025562347 0.001589419 27 1 0.024420451 -0.003884745 0.001446810 28 1 -0.009801472 0.022689590 -0.001450954 29 1 -0.027056311 0.003377576 -0.001636195 30 1 -0.016893221 -0.021592509 -0.000079945 ------------------------------------------------------------------- Cartesian Forces: Max 0.118308847 RMS 0.029598984 Leave Link 716 at Sat Feb 16 23:33:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156343795 RMS 0.025847608 Search for a local minimum. Step number 2 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.21418539 RMS(Int)= 0.00313169 Iteration 2 RMS(Cart)= 0.01037499 RMS(Int)= 0.00005612 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00005598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71107 -0.07989 -0.10617 0.00000 -0.10617 2.60491 R2 2.74378 -0.08198 -0.08142 0.00000 -0.08149 2.66228 R3 4.82282 0.00748 0.01405 0.00000 0.01400 4.83682 R4 2.40564 -0.15634 -0.14955 0.00000 -0.14955 2.25608 R5 3.53895 -0.04710 -0.07205 0.00000 -0.07204 3.46691 R6 3.54862 -0.05441 -0.06781 0.00000 -0.06781 3.48082 R7 4.72657 -0.00553 -0.01808 0.00000 -0.01800 4.70857 R8 4.73097 -0.00240 0.00139 0.00000 0.00139 4.73237 R9 3.88684 0.01441 0.02370 0.00000 0.02370 3.91055 R10 3.90407 0.01163 0.02545 0.00000 0.02545 3.92952 R11 2.80527 -0.06795 -0.09804 0.00000 -0.09795 2.70732 R12 2.80583 -0.06817 -0.09793 0.00000 -0.09785 2.70798 R13 2.13436 -0.02734 -0.04015 0.00000 -0.04015 2.09421 R14 2.80766 -0.06783 -0.09669 0.00000 -0.09669 2.71097 R15 2.13422 -0.02724 -0.03991 0.00000 -0.03991 2.09431 R16 2.78463 -0.05554 -0.07737 0.00000 -0.07746 2.70716 R17 2.12508 -0.02450 -0.03608 0.00000 -0.03608 2.08901 R18 2.78000 -0.05481 -0.07723 0.00000 -0.07732 2.70268 R19 2.80782 -0.06792 -0.09665 0.00000 -0.09665 2.71117 R20 2.12466 -0.02465 -0.03778 0.00000 -0.03778 2.08688 R21 2.13454 -0.02733 -0.04009 0.00000 -0.04009 2.09445 R22 2.80756 -0.06763 -0.09675 0.00000 -0.09675 2.71080 R23 2.80562 -0.06835 -0.09794 0.00000 -0.09786 2.70776 R24 2.13477 -0.02744 -0.04041 0.00000 -0.04041 2.09436 R25 2.78213 -0.05452 -0.07703 0.00000 -0.07712 2.70501 R26 2.12629 -0.02477 -0.03641 0.00000 -0.03641 2.08989 R27 2.78236 -0.05479 -0.07748 0.00000 -0.07757 2.70480 R28 2.80751 -0.06779 -0.09699 0.00000 -0.09699 2.71053 R29 2.12539 -0.02476 -0.03634 0.00000 -0.03634 2.08905 R30 2.80606 -0.06824 -0.09780 0.00000 -0.09771 2.70835 R31 2.13453 -0.02731 -0.04023 0.00000 -0.04023 2.09431 R32 2.13455 -0.02741 -0.04042 0.00000 -0.04042 2.09412 A1 2.01557 -0.00834 0.01304 0.00000 0.01312 2.02869 A2 2.61418 0.00229 -0.02374 0.00000 -0.02366 2.59053 A3 1.65337 0.00605 0.01070 0.00000 0.01054 1.66391 A4 1.95648 0.01274 0.00301 0.00000 0.00292 1.95941 A5 2.25875 -0.00904 0.04246 0.00000 0.04250 2.30125 A6 2.06796 -0.00369 -0.04547 0.00000 -0.04543 2.02253 A7 1.51416 0.00234 0.01626 0.00000 0.01641 1.53057 A8 1.88490 -0.00586 0.08328 0.00000 0.08328 1.96818 A9 1.15915 -0.02112 -0.02996 0.00000 -0.02987 1.12928 A10 2.04665 0.00089 0.00002 0.00000 0.00002 2.04667 A11 2.78956 0.01221 -0.00689 0.00000 -0.00689 2.78267 A12 2.08735 0.00214 0.00259 0.00000 0.00278 2.09012 A13 2.09759 -0.00106 -0.00135 0.00000 -0.00145 2.09614 A14 2.09825 -0.00108 -0.00124 0.00000 -0.00133 2.09692 A15 2.08936 0.00160 0.00188 0.00000 0.00197 2.09133 A16 2.09507 -0.00016 -0.00031 0.00000 -0.00036 2.09471 A17 2.09875 -0.00145 -0.00157 0.00000 -0.00161 2.09714 A18 2.10579 -0.00116 0.00059 0.00000 0.00049 2.10628 A19 2.07035 0.00082 0.00017 0.00000 0.00022 2.07056 A20 2.10705 0.00034 -0.00076 0.00000 -0.00071 2.10634 A21 2.09390 0.00231 0.00310 0.00000 0.00319 2.09710 A22 2.10132 0.00068 0.00439 0.00000 0.00449 2.10581 A23 2.08796 -0.00298 -0.00749 0.00000 -0.00768 2.08028 A24 2.10343 -0.00088 -0.00003 0.00000 -0.00012 2.10331 A25 2.09171 0.00079 0.00030 0.00000 0.00034 2.09206 A26 2.08804 0.00009 -0.00026 0.00000 -0.00022 2.08782 A27 2.09248 0.00128 0.00247 0.00000 0.00256 2.09504 A28 2.09440 -0.00015 -0.00069 0.00000 -0.00074 2.09366 A29 2.09631 -0.00113 -0.00178 0.00000 -0.00182 2.09449 A30 2.08968 0.00155 0.00205 0.00000 0.00214 2.09181 A31 2.09812 -0.00129 -0.00169 0.00000 -0.00174 2.09638 A32 2.09539 -0.00026 -0.00035 0.00000 -0.00040 2.09499 A33 2.10676 -0.00043 -0.00016 0.00000 -0.00026 2.10650 A34 2.07317 0.00034 0.00037 0.00000 0.00042 2.07359 A35 2.10326 0.00009 -0.00021 0.00000 -0.00016 2.10310 A36 2.07619 0.00210 0.00374 0.00000 0.00384 2.08003 A37 2.12113 0.00212 0.00307 0.00000 0.00316 2.12429 A38 2.08586 -0.00423 -0.00681 0.00000 -0.00699 2.07886 A39 2.10604 -0.00033 -0.00010 0.00000 -0.00019 2.10585 A40 2.10540 -0.00011 -0.00039 0.00000 -0.00035 2.10505 A41 2.07175 0.00044 0.00049 0.00000 0.00053 2.07228 A42 2.09027 0.00155 0.00213 0.00000 0.00223 2.09249 A43 2.09868 -0.00131 -0.00182 0.00000 -0.00187 2.09682 A44 2.09423 -0.00024 -0.00031 0.00000 -0.00036 2.09387 A45 2.08776 0.00188 0.00289 0.00000 0.00308 2.09084 A46 2.09779 -0.00094 -0.00143 0.00000 -0.00153 2.09626 A47 2.09763 -0.00095 -0.00146 0.00000 -0.00155 2.09608 A48 3.25090 -0.00402 0.01860 0.00000 0.01860 3.26950 A49 3.14330 -0.00004 0.00002 0.00000 0.00002 3.14332 A50 3.14132 0.00004 0.00017 0.00000 0.00016 3.14148 D1 -3.13888 -0.00009 0.00005 0.00000 0.00004 -3.13884 D2 0.00260 -0.00003 0.00018 0.00000 0.00017 0.00278 D3 -0.00527 -0.00003 -0.00012 0.00000 -0.00011 -0.00538 D4 3.13622 0.00003 0.00001 0.00000 0.00002 3.13624 D5 3.13127 -0.00001 0.00045 0.00000 0.00044 3.13172 D6 -0.01004 -0.00006 0.00028 0.00000 0.00028 -0.00977 D7 0.00399 -0.00001 0.00007 0.00000 0.00007 0.00406 D8 -3.13733 -0.00005 -0.00010 0.00000 -0.00010 -3.13743 D9 0.00536 0.00004 0.00015 0.00000 0.00014 0.00551 D10 -3.13614 -0.00001 0.00003 0.00000 0.00003 -3.13611 D11 -0.00717 0.00003 -0.00046 0.00000 -0.00046 -0.00763 D12 3.13431 0.00009 -0.00032 0.00000 -0.00032 3.13399 D13 -0.00309 0.00006 -0.00002 0.00000 -0.00002 -0.00310 D14 -0.06322 0.00036 0.00043 0.00000 0.00042 -0.06280 D15 3.07767 -0.00027 -0.00045 0.00000 -0.00045 3.07721 D16 -3.13102 -0.00001 -0.00008 0.00000 -0.00008 -3.13110 D17 -0.05913 -0.00007 -0.00002 0.00000 -0.00001 -0.05914 D18 3.07943 0.00005 0.00016 0.00000 0.00017 3.07960 D19 -0.00430 -0.00001 -0.00002 0.00000 -0.00002 -0.00432 D20 3.13557 0.00000 -0.00001 0.00000 -0.00001 3.13556 D21 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D23 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D26 -3.14140 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D29 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D30 3.14126 0.00001 0.00001 0.00000 0.00001 3.14127 D31 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 3.13996 0.00001 0.00002 0.00000 0.00002 3.13998 D34 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D35 -0.00151 0.00001 0.00001 0.00000 0.00001 -0.00151 D36 -3.14140 -0.00001 -0.00001 0.00000 -0.00001 -3.14141 D37 -3.13978 -0.00002 -0.00002 0.00000 -0.00002 -3.13980 D38 0.00178 -0.00001 -0.00002 0.00000 -0.00002 0.00177 D39 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D40 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D41 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D42 3.14126 0.00001 0.00001 0.00000 0.00001 3.14127 D43 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D44 -0.00031 0.00000 0.00001 0.00000 0.00001 -0.00031 D45 -0.00165 0.00004 0.00006 0.00000 0.00006 -0.00158 D46 3.13879 0.00004 0.00007 0.00000 0.00007 3.13886 D47 3.14136 0.00002 0.00002 0.00000 0.00002 3.14139 D48 -0.00139 0.00002 0.00003 0.00000 0.00003 -0.00136 D49 0.00149 -0.00001 -0.00002 0.00000 -0.00002 0.00147 D50 -3.14042 -0.00001 -0.00002 0.00000 -0.00002 -3.14044 D51 -3.14151 0.00001 0.00002 0.00000 0.00002 -3.14149 D52 -0.00024 0.00001 0.00002 0.00000 0.00002 -0.00022 D53 3.13911 0.00007 0.00011 0.00000 0.00011 3.13922 D54 0.00049 -0.00006 -0.00008 0.00000 -0.00008 0.00040 D55 -0.00131 0.00007 0.00010 0.00000 0.00010 -0.00121 D56 -3.13993 -0.00006 -0.00009 0.00000 -0.00009 -3.14002 D57 -3.13772 -0.00009 -0.00014 0.00000 -0.00014 -3.13786 D58 0.00348 -0.00008 -0.00013 0.00000 -0.00013 0.00335 D59 0.00082 0.00005 0.00006 0.00000 0.00006 0.00088 D60 -3.14116 0.00005 0.00007 0.00000 0.00007 -3.14109 D61 -0.00096 -0.00002 -0.00002 0.00000 -0.00002 -0.00098 D62 3.14091 -0.00001 -0.00001 0.00000 -0.00001 3.14089 D63 3.14101 -0.00002 -0.00003 0.00000 -0.00003 3.14098 D64 -0.00030 -0.00001 -0.00002 0.00000 -0.00002 -0.00032 D65 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D66 -3.14148 0.00001 0.00001 0.00000 0.00001 -3.14148 D67 3.14111 -0.00001 -0.00001 0.00000 -0.00001 3.14110 D68 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.156344 0.000450 NO RMS Force 0.025848 0.000300 NO Maximum Displacement 0.732268 0.001800 NO RMS Displacement 0.207876 0.001200 NO Predicted change in Energy=-9.519111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 23:33:16 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.835171 0.148972 -0.017282 2 6 0 -0.115445 1.147193 -0.022553 3 7 0 -0.821753 2.109694 -0.028936 4 6 0 0.349533 -1.173457 -0.006708 5 16 0 1.703666 -2.411200 0.004137 6 16 0 -1.362047 -1.854137 -0.002066 7 80 0 3.309413 -0.505945 0.003090 8 80 0 -3.115921 -0.066614 -0.000060 9 6 0 -7.616104 2.012868 0.030494 10 6 0 -7.481992 0.586511 0.033620 11 6 0 -6.176141 -0.007362 0.023957 12 6 0 -5.000775 0.811541 0.010912 13 6 0 -5.142183 2.234728 0.007686 14 6 0 -6.444129 2.837366 0.017489 15 6 0 5.172039 3.472980 -0.081676 16 6 0 4.239058 2.383337 -0.081996 17 6 0 4.696573 1.029661 0.003060 18 6 0 6.102194 0.773837 0.089373 19 6 0 7.043700 1.855926 0.092077 20 6 0 6.577540 3.208487 0.006488 21 1 0 -8.622649 2.476478 0.038186 22 1 0 -8.385446 -0.055296 0.043674 23 1 0 -6.095533 -1.109870 0.026890 24 1 0 -4.243622 2.876623 -0.002403 25 1 0 -6.543982 3.941190 0.015211 26 1 0 4.807221 4.517392 -0.148125 27 1 0 3.158082 2.607347 -0.148094 28 1 0 6.482815 -0.261934 0.155604 29 1 0 8.130172 1.648036 0.159909 30 1 0 7.301948 4.047089 0.008186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.378457 0.000000 3 N 2.567092 1.193868 0.000000 4 C 1.408820 2.366827 3.485898 0.000000 5 S 2.703557 3.996503 5.178543 1.834612 0.000000 6 S 2.973288 3.249987 4.000574 1.841969 3.115919 7 Hg 2.559532 3.803048 4.889696 3.034231 2.491670 8 Hg 3.957006 3.236772 3.162334 3.637927 5.359619 9 C 8.654504 7.550636 6.795301 8.579360 10.316549 10 C 8.328819 7.388068 6.832480 8.026948 9.662476 11 C 7.013176 6.169862 5.757968 6.629113 8.238336 12 C 5.873505 4.896962 4.376188 5.706691 7.438793 13 C 6.330858 5.143126 4.322394 6.463349 8.273470 14 C 7.759954 6.550614 5.669460 7.889305 9.691965 15 C 5.464577 5.776700 6.147103 6.697131 6.830853 16 C 4.072226 4.526951 5.068482 5.271135 5.424317 17 C 3.960613 4.813521 5.623114 4.873457 4.560374 18 C 5.305032 6.229844 7.052627 6.074068 5.431278 19 C 6.439836 7.195054 7.870476 7.348387 6.836085 20 C 6.506612 7.003272 7.480517 7.615096 7.438786 21 H 9.740161 8.610646 7.809803 9.686284 11.424681 22 H 9.223080 8.357230 7.867776 8.806400 10.360599 23 H 7.044239 6.392045 6.179116 6.445468 7.907053 24 H 5.764932 4.475844 3.506861 6.123744 7.958099 25 H 8.296618 7.009560 6.008347 8.583743 10.410412 26 H 5.905709 5.967131 6.123444 7.230266 7.593459 27 H 3.384765 3.586612 4.012598 4.711944 5.227266 28 H 5.665211 6.749401 7.682147 6.202771 5.242380 29 H 7.449539 8.262829 8.965810 8.278100 7.602739 30 H 7.550839 7.964173 8.351610 8.694274 8.546945 6 7 8 9 10 6 S 0.000000 7 Hg 4.862117 0.000000 8 Hg 2.504260 6.440337 0.000000 9 C 7.353096 11.212141 4.957502 0.000000 10 C 6.588761 10.846604 4.414780 1.432652 0.000000 11 C 5.156235 9.498671 3.060888 2.480900 1.434582 12 C 4.510693 8.413980 2.079412 2.878110 2.491504 13 C 5.568513 8.884863 3.066264 2.483954 2.862167 14 C 6.916513 10.310651 4.417056 1.433001 2.478663 15 C 8.430824 4.394133 9.012528 12.871718 12.979581 16 C 7.023884 3.036352 7.752722 11.861483 11.858540 17 C 6.709932 2.069372 7.889036 12.351901 12.186663 18 C 7.913880 3.073258 9.256781 13.774265 13.585592 19 C 9.188580 4.419418 10.340336 14.660774 14.581172 20 C 9.416330 4.947492 10.231790 14.243933 14.301956 21 H 8.454123 12.299195 6.065710 1.108209 2.207509 22 H 7.250245 11.703609 5.269719 2.206663 1.108262 23 H 4.791729 9.424347 3.157087 3.473275 2.190895 24 H 5.539275 8.275877 3.151882 3.481493 3.966479 25 H 7.774224 10.810483 5.273929 2.206378 3.483400 26 H 8.870038 5.244065 9.154847 12.674524 12.903861 27 H 6.352773 3.120632 6.821664 10.792052 10.831804 28 H 8.006361 3.186421 9.601985 14.281803 13.991089 29 H 10.118976 5.282419 11.377180 15.751034 15.648721 30 H 10.482813 6.055616 11.200652 15.056123 15.183581 11 12 13 14 15 11 C 0.000000 12 C 1.432570 0.000000 13 C 2.469069 1.430199 0.000000 14 C 2.857331 2.487425 1.434689 0.000000 15 C 11.870347 10.515607 10.388668 11.633968 0.000000 16 C 10.686582 9.373031 9.382847 10.693294 1.434495 17 C 10.922076 9.699804 9.912281 11.286419 2.490593 18 C 12.303335 11.103311 11.339175 12.715092 2.860038 19 C 13.350681 12.089943 12.192061 13.523695 2.479550 20 C 13.152884 11.823822 11.760107 13.026961 1.432886 21 H 3.486412 3.986318 3.488986 2.208307 13.831154 22 H 2.209913 3.494063 3.970423 3.483804 14.009634 23 H 1.105455 2.211463 3.477871 3.962611 12.164395 24 H 3.471700 2.199551 1.104329 2.200948 9.434861 25 H 3.965658 3.489442 2.208418 1.108333 11.725773 26 H 11.880120 10.485963 10.209088 11.377293 1.108289 27 H 9.695051 8.355666 8.310085 9.606393 2.193116 28 H 12.662199 11.534562 11.890995 13.294007 3.965352 29 H 14.402410 13.158409 13.286188 14.623442 3.484155 30 H 14.074718 12.721076 12.575414 13.799208 2.207756 16 17 18 19 20 16 C 0.000000 17 C 1.431430 0.000000 18 C 2.468022 1.431317 0.000000 19 C 2.859105 2.489909 1.434349 0.000000 20 C 2.481370 2.878426 2.482004 1.433197 0.000000 21 H 12.862607 13.397619 14.823044 15.678728 15.217838 22 H 12.858493 13.126995 14.511418 15.547143 15.314849 23 H 10.909544 11.002169 12.342480 13.469954 13.388630 24 H 8.497384 9.128985 10.557748 11.333772 10.826253 25 H 10.895426 11.611512 13.037001 13.746976 13.141966 26 H 2.209383 3.492759 3.968320 3.484672 2.207072 27 H 1.105920 2.208822 3.476484 3.964889 3.475336 28 H 3.476831 2.209559 1.105478 2.191794 3.474915 29 H 3.967361 3.492362 2.209501 1.108260 2.206630 30 H 3.486760 3.986587 3.487145 2.207923 1.108162 21 22 23 24 25 21 H 0.000000 22 H 2.542868 0.000000 23 H 4.387293 2.521132 0.000000 24 H 4.397459 5.074740 4.395744 0.000000 25 H 2.542984 4.400420 5.070942 2.534811 0.000000 26 H 13.585340 13.963980 12.270565 9.199517 11.366992 27 H 11.782931 11.848185 9.973852 7.408033 9.794685 28 H 15.352125 14.870118 12.607554 11.177296 13.688806 29 H 16.773735 16.603629 14.491185 12.435697 14.852956 30 H 16.001891 16.214966 14.355733 11.604752 13.846336 26 27 28 29 30 26 H 0.000000 27 H 2.523476 0.000000 28 H 5.073640 4.402142 0.000000 29 H 4.401147 5.073147 2.522259 0.000000 30 H 2.543477 4.389636 4.388667 2.542525 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.854422 -0.010400 -0.019953 2 6 0 -0.102630 0.981664 -0.022115 3 7 0 -0.815149 1.939591 -0.025460 4 6 0 0.377347 -1.335970 -0.013830 5 16 0 1.739456 -2.564957 -0.006807 6 16 0 -1.329795 -2.027718 -0.011760 7 80 0 3.332845 -0.649363 -0.001267 8 80 0 -3.095196 -0.251593 -0.004196 9 6 0 -7.608742 1.798625 0.032354 10 6 0 -7.465406 0.373163 0.030803 11 6 0 -6.155739 -0.212216 0.019432 12 6 0 -4.985693 0.614311 0.009311 13 6 0 -5.136303 2.036557 0.010749 14 6 0 -6.442123 2.630725 0.022290 15 6 0 5.169708 3.341785 -0.072561 16 6 0 4.243795 2.246136 -0.076651 17 6 0 4.710042 0.895175 0.004030 18 6 0 6.117275 0.648166 0.089768 19 6 0 7.051761 1.736307 0.096218 20 6 0 6.576875 3.086099 0.014999 21 1 0 -8.618266 2.255687 0.041381 22 1 0 -8.364691 -0.274504 0.038569 23 1 0 -6.068002 -1.314183 0.018747 24 1 0 -4.241912 2.684280 0.002947 25 1 0 -6.549113 3.733881 0.023632 26 1 0 4.798153 4.384029 -0.135636 27 1 0 3.161404 2.463367 -0.142217 28 1 0 6.504576 -0.385335 0.152656 29 1 0 8.139543 1.535226 0.163572 30 1 0 7.295843 3.929359 0.019600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4470950 0.0500717 0.0450329 Leave Link 202 at Sat Feb 16 23:33:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.4028775506 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 23:33:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3945 LenP2D= 14687. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 346 346 346 346. Leave Link 302 at Sat Feb 16 23:33:26 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 23:33:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20955.1043109010 Leave Link 401 at Sat Feb 16 23:33:50 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.86874236788 DIIS: error= 8.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.86874236788 IErMin= 1 ErrMin= 8.39D-03 ErrMax= 8.39D-03 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.178 Goal= None Shift= 0.000 GapD= 0.178 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.27D-04 MaxDP=5.65D-02 OVMax= 4.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.27D-04 CP: 9.99D-01 E= -1752.90224130870 Delta-E= -0.033498940824 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.90224130870 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.133D+00 0.867D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=1.54D-02 DE=-3.35D-02 OVMax= 3.00D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-04 CP: 9.99D-01 9.73D-01 E= -1752.90016003793 Delta-E= 0.002081270770 Rises=F Damp=F DIIS: error= 3.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.90224130870 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 4.71D-03 BMatP= 2.88D-03 IDIUse=3 WtCom= 1.44D-01 WtEn= 8.56D-01 Coeff-Com: -0.739D-02 0.568D+00 0.439D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: -0.107D-02 0.601D+00 0.400D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=1.05D-02 DE= 2.08D-03 OVMax= 2.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 9.99D-01 1.02D+00 4.39D-01 E= -1752.90498882014 Delta-E= -0.004828782209 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.90498882014 IErMin= 4 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 5.26D-04 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.182D-01 0.324D+00 0.285D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.528D-02 0.995D+00 Coeff: -0.180D-01 0.320D+00 0.282D+00 0.416D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=4.85D-03 DE=-4.83D-03 OVMax= 6.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.12D-05 CP: 9.99D-01 1.02D+00 4.22D-01 4.42D-01 E= -1752.90546250824 Delta-E= -0.000473688094 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.90546250824 IErMin= 5 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 5.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: -0.101D-01 0.138D+00 0.135D+00 0.267D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.598D-01 0.940D+00 Coeff: -0.101D-01 0.138D+00 0.135D+00 0.267D+00 0.471D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.53D-03 DE=-4.74D-04 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.99D-01 1.03D+00 4.46D-01 4.70D-01 6.05D-01 E= -1752.90550931085 Delta-E= -0.000046802613 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.90550931085 IErMin= 6 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.349D-02 0.377D-01 0.448D-01 0.106D+00 0.305D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.973D-01 0.903D+00 Coeff: -0.349D-02 0.376D-01 0.447D-01 0.106D+00 0.304D+00 0.511D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.24D-06 MaxDP=4.63D-04 DE=-4.68D-05 OVMax= 6.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 9.99D-01 1.03D+00 4.48D-01 4.88D-01 6.21D-01 CP: 6.10D-01 E= -1752.90551580221 Delta-E= -0.000006491357 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.90551580221 IErMin= 7 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-03 0.405D-02 0.950D-02 0.261D-01 0.115D+00 0.276D+00 Coeff-Com: 0.570D+00 Coeff: -0.788D-03 0.405D-02 0.950D-02 0.261D-01 0.115D+00 0.276D+00 Coeff: 0.570D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=2.17D-04 DE=-6.49D-06 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 9.99D-01 1.03D+00 4.49D-01 4.85D-01 6.46D-01 CP: 6.43D-01 6.57D-01 E= -1752.90551631127 Delta-E= -0.000000509062 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.90551631127 IErMin= 8 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-04-0.194D-02 0.153D-03 0.302D-02 0.306D-01 0.883D-01 Coeff-Com: 0.263D+00 0.617D+00 Coeff: -0.487D-04-0.194D-02 0.153D-03 0.302D-02 0.306D-01 0.883D-01 Coeff: 0.263D+00 0.617D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=3.87D-05 DE=-5.09D-07 OVMax= 7.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 9.99D-01 1.03D+00 4.49D-01 4.86D-01 6.46D-01 CP: 6.45D-01 7.09D-01 6.81D-01 E= -1752.90551633395 Delta-E= -0.000000022679 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.90551633395 IErMin= 9 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-04-0.165D-02-0.919D-03-0.681D-03 0.796D-02 0.282D-01 Coeff-Com: 0.109D+00 0.399D+00 0.460D+00 Coeff: 0.473D-04-0.165D-02-0.919D-03-0.681D-03 0.796D-02 0.282D-01 Coeff: 0.109D+00 0.399D+00 0.460D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=1.62D-05 DE=-2.27D-08 OVMax= 3.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 9.99D-01 1.03D+00 4.49D-01 4.86D-01 6.47D-01 CP: 6.48D-01 7.08D-01 7.65D-01 5.32D-01 E= -1752.90551634452 Delta-E= -0.000000010571 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.90551634452 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 9.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.502D-03-0.464D-03-0.658D-03-0.735D-04 0.150D-02 Coeff-Com: 0.153D-01 0.112D+00 0.240D+00 0.634D+00 Coeff: 0.278D-04-0.502D-03-0.464D-03-0.658D-03-0.735D-04 0.150D-02 Coeff: 0.153D-01 0.112D+00 0.240D+00 0.634D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=4.55D-06 DE=-1.06D-08 OVMax= 6.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.75D-08 CP: 9.99D-01 1.03D+00 4.49D-01 4.86D-01 6.47D-01 CP: 6.47D-01 7.10D-01 7.70D-01 5.92D-01 6.97D-01 E= -1752.90551634494 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.90551634494 IErMin=11 ErrMin= 5.75D-07 ErrMax= 5.75D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 5.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.147D-03-0.193D-03-0.326D-03-0.754D-03-0.168D-02 Coeff-Com: -0.116D-02 0.252D-01 0.940D-01 0.375D+00 0.510D+00 Coeff: 0.130D-04-0.147D-03-0.193D-03-0.326D-03-0.754D-03-0.168D-02 Coeff: -0.116D-02 0.252D-01 0.940D-01 0.375D+00 0.510D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=2.04D-06 DE=-4.18D-10 OVMax= 3.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 9.99D-01 1.03D+00 4.49D-01 4.86D-01 6.47D-01 CP: 6.48D-01 7.09D-01 7.71D-01 6.00D-01 7.58D-01 CP: 6.36D-01 E= -1752.90551634489 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1752.90551634494 IErMin=12 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-05-0.256D-04-0.575D-04-0.119D-03-0.467D-03-0.123D-02 Coeff-Com: -0.249D-02-0.547D-03 0.237D-01 0.144D+00 0.297D+00 0.540D+00 Coeff: 0.440D-05-0.256D-04-0.575D-04-0.119D-03-0.467D-03-0.123D-02 Coeff: -0.249D-02-0.547D-03 0.237D-01 0.144D+00 0.297D+00 0.540D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=6.11D-07 DE= 4.91D-11 OVMax= 1.09D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.22D-09 CP: 9.99D-01 1.03D+00 4.49D-01 4.86D-01 6.47D-01 CP: 6.48D-01 7.10D-01 7.72D-01 6.03D-01 7.66D-01 CP: 7.17D-01 6.69D-01 E= -1752.90551634492 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1752.90551634494 IErMin=13 ErrMin= 5.80D-08 ErrMax= 5.80D-08 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-06 0.482D-05-0.527D-05-0.178D-04-0.138D-03-0.404D-03 Coeff-Com: -0.100D-02-0.338D-02 0.899D-03 0.328D-01 0.102D+00 0.308D+00 Coeff-Com: 0.561D+00 Coeff: 0.677D-06 0.482D-05-0.527D-05-0.178D-04-0.138D-03-0.404D-03 Coeff: -0.100D-02-0.338D-02 0.899D-03 0.328D-01 0.102D+00 0.308D+00 Coeff: 0.561D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=2.74D-07 DE=-2.86D-11 OVMax= 4.04D-07 SCF Done: E(RB+HF-LYP) = -1752.90551634 A.U. after 13 cycles Convg = 0.5013D-08 -V/T = 2.1418 S**2 = 0.0000 KE= 1.535239377375D+03 PE=-7.729988598765D+03 EE= 2.594440827494D+03 Leave Link 502 at Sat Feb 16 23:47:18 2008, MaxMem= 222822400 cpu: 806.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3945 LenP2D= 14687. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Feb 16 23:47:27 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 16 23:47:29 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sat Feb 16 23:52:01 2008, MaxMem= 222822400 cpu: 270.0 (Enter D:\g03w\l716.exe) Dipole =-2.83195345D-01 2.40450895D-01 1.72077233D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.070853870 -0.030351229 0.000355436 2 6 0.005061252 0.008026721 -0.000194240 3 7 0.020360365 -0.037453153 0.000304757 4 6 0.021276490 0.020756872 -0.000148981 5 16 -0.028251675 0.023469450 -0.000192776 6 16 0.036973848 0.019700150 -0.000135218 7 80 0.000353464 -0.011111711 -0.000000757 8 80 0.011790736 -0.009016952 -0.000051816 9 6 0.016949884 -0.007623203 -0.000129048 10 6 0.015428887 0.012527268 -0.000168466 11 6 -0.007670698 0.012886065 0.000024285 12 6 -0.030997493 0.018131466 0.000226368 13 6 -0.015848173 -0.003152029 0.000144594 14 6 0.000807913 -0.018498192 0.000055779 15 6 0.007574110 -0.017735374 0.001318902 16 6 0.015930206 0.005003625 0.000645016 17 6 0.024246117 0.026100661 0.000116392 18 6 0.002870701 0.017107527 -0.000612708 19 6 -0.018678625 0.004827798 -0.001246372 20 6 -0.011968501 -0.013861790 -0.000105200 21 1 0.013196899 -0.006014680 -0.000103190 22 1 0.012327733 0.007754799 -0.000135591 23 1 -0.000787075 0.012486668 -0.000038665 24 1 -0.010489473 -0.006199227 0.000120459 25 1 0.001918567 -0.014428657 0.000014509 26 1 0.004227140 -0.013846435 0.000859262 27 1 0.012485662 -0.002650247 0.000741354 28 1 -0.004627847 0.011904272 -0.000783957 29 1 -0.014210182 0.002145314 -0.000852037 30 1 -0.009396362 -0.010885773 -0.000028092 ------------------------------------------------------------------- Cartesian Forces: Max 0.070853870 RMS 0.014855994 Leave Link 716 at Sat Feb 16 23:52:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069442051 RMS 0.013718216 Search for a local minimum. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00296 Eigenvalues --- 0.00345 0.00467 0.00478 0.00478 0.00480 Eigenvalues --- 0.00480 0.00481 0.00482 0.00483 0.00484 Eigenvalues --- 0.00533 0.00533 0.00563 0.00597 0.00608 Eigenvalues --- 0.00626 0.00629 0.00632 0.00721 0.00725 Eigenvalues --- 0.07159 0.08740 0.12360 0.13204 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17017 Eigenvalues --- 0.17390 0.18995 0.19887 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.23452 0.23455 0.24790 Eigenvalues --- 0.24986 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25392 0.28909 Eigenvalues --- 0.28910 0.29121 0.29181 0.29191 0.29197 Eigenvalues --- 0.29204 0.29218 0.29433 0.29604 0.29725 Eigenvalues --- 0.29758 0.29773 0.29800 0.30179 0.30222 Eigenvalues --- 0.30229 0.30645 0.31513 0.31695 0.32066 Eigenvalues --- 0.32097 0.34510 0.36832 0.661781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.78474109D-02. Quartic linear search produced a step of 0.64989. Iteration 1 RMS(Cart)= 0.53429454 RMS(Int)= 0.01422639 Iteration 2 RMS(Cart)= 0.03864660 RMS(Int)= 0.00017685 Iteration 3 RMS(Cart)= 0.00023481 RMS(Int)= 0.00017379 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60491 -0.03884 -0.06900 -0.02785 -0.09684 2.50806 R2 2.66228 -0.06944 -0.05296 -0.15567 -0.20849 2.45380 R3 4.83682 0.00783 0.00910 0.05810 0.06670 4.90352 R4 2.25608 -0.04224 -0.09719 0.04380 -0.05339 2.20269 R5 3.46691 -0.03436 -0.04682 -0.09487 -0.14117 3.32574 R6 3.48082 -0.04737 -0.04407 -0.16773 -0.21179 3.26902 R7 4.70857 -0.00141 -0.01170 0.01795 0.00633 4.71490 R8 4.73237 -0.00547 0.00090 -0.04355 -0.04264 4.68972 R9 3.91055 0.01169 0.01540 0.04105 0.05645 3.96700 R10 3.92952 0.00800 0.01654 0.02184 0.03838 3.96790 R11 2.70732 -0.03191 -0.06366 -0.02027 -0.08382 2.62350 R12 2.70798 -0.03244 -0.06359 -0.02232 -0.08582 2.62216 R13 2.09421 -0.01450 -0.02609 -0.01606 -0.04216 2.05206 R14 2.71097 -0.03294 -0.06284 -0.02511 -0.08794 2.62303 R15 2.09431 -0.01454 -0.02594 -0.01644 -0.04237 2.05194 R16 2.70716 -0.02643 -0.05034 -0.01727 -0.06771 2.63945 R17 2.08901 -0.01251 -0.02345 -0.01192 -0.03536 2.05364 R18 2.70268 -0.02439 -0.05025 -0.00947 -0.05981 2.64287 R19 2.71117 -0.03314 -0.06281 -0.02576 -0.08858 2.62259 R20 2.08688 -0.01214 -0.02455 -0.00979 -0.03435 2.05253 R21 2.09445 -0.01454 -0.02606 -0.01628 -0.04233 2.05211 R22 2.71080 -0.03250 -0.06288 -0.02333 -0.08621 2.62460 R23 2.70776 -0.03246 -0.06360 -0.02208 -0.08558 2.62218 R24 2.09436 -0.01449 -0.02626 -0.01580 -0.04206 2.05231 R25 2.70501 -0.02477 -0.05012 -0.01170 -0.06192 2.64309 R26 2.08989 -0.01278 -0.02366 -0.01271 -0.03637 2.05351 R27 2.70480 -0.02477 -0.05041 -0.01124 -0.06174 2.64305 R28 2.71053 -0.03261 -0.06303 -0.02355 -0.08658 2.62395 R29 2.08905 -0.01280 -0.02362 -0.01277 -0.03639 2.05266 R30 2.70835 -0.03250 -0.06350 -0.02247 -0.08587 2.62248 R31 2.09431 -0.01439 -0.02614 -0.01555 -0.04169 2.05262 R32 2.09412 -0.01438 -0.02627 -0.01532 -0.04159 2.05254 A1 2.02869 -0.00887 0.00853 -0.02808 -0.01941 2.00928 A2 2.59053 0.00899 -0.01537 0.05068 0.03546 2.62598 A3 1.66391 -0.00012 0.00685 -0.02260 -0.01605 1.64786 A4 1.95941 0.01802 0.00190 0.06989 0.07232 2.03172 A5 2.30125 -0.02905 0.02762 -0.14315 -0.11579 2.18546 A6 2.02253 0.01103 -0.02952 0.07326 0.04348 2.06601 A7 1.53057 -0.00361 0.01067 -0.01532 -0.00355 1.52702 A8 1.96818 -0.03620 0.05412 -0.19366 -0.13954 1.82864 A9 1.12928 -0.01429 -0.01941 -0.03196 -0.05271 1.07657 A10 2.04667 0.00263 0.00001 0.01251 0.01253 2.05920 A11 2.78267 0.01766 -0.00448 0.07150 0.06702 2.84968 A12 2.09012 0.00142 0.00180 0.00252 0.00453 2.09465 A13 2.09614 -0.00065 -0.00094 -0.00083 -0.00187 2.09428 A14 2.09692 -0.00077 -0.00086 -0.00170 -0.00266 2.09426 A15 2.09133 0.00153 0.00128 0.00492 0.00631 2.09765 A16 2.09471 0.00009 -0.00023 0.00220 0.00191 2.09662 A17 2.09714 -0.00162 -0.00105 -0.00712 -0.00822 2.08892 A18 2.10628 -0.00213 0.00032 -0.00976 -0.00953 2.09676 A19 2.07056 0.00120 0.00014 0.00510 0.00529 2.07585 A20 2.10634 0.00093 -0.00046 0.00466 0.00424 2.11057 A21 2.09710 -0.00089 0.00207 -0.01051 -0.00834 2.08876 A22 2.10581 0.00087 0.00292 0.00242 0.00544 2.11124 A23 2.08028 0.00002 -0.00499 0.00809 0.00290 2.08319 A24 2.10331 -0.00147 -0.00008 -0.00618 -0.00637 2.09694 A25 2.09206 0.00183 0.00022 0.01060 0.01088 2.10294 A26 2.08782 -0.00036 -0.00014 -0.00443 -0.00451 2.08331 A27 2.09504 0.00064 0.00166 0.00040 0.00215 2.09719 A28 2.09366 0.00032 -0.00048 0.00324 0.00271 2.09637 A29 2.09449 -0.00096 -0.00118 -0.00364 -0.00486 2.08962 A30 2.09181 0.00130 0.00139 0.00363 0.00512 2.09693 A31 2.09638 -0.00125 -0.00113 -0.00486 -0.00604 2.09034 A32 2.09499 -0.00005 -0.00026 0.00123 0.00092 2.09591 A33 2.10650 -0.00086 -0.00017 -0.00380 -0.00407 2.10244 A34 2.07359 0.00050 0.00027 0.00195 0.00227 2.07586 A35 2.10310 0.00037 -0.00010 0.00185 0.00179 2.10489 A36 2.08003 0.00064 0.00249 -0.00168 0.00092 2.08095 A37 2.12429 0.00125 0.00205 0.00169 0.00384 2.12813 A38 2.07886 -0.00189 -0.00455 -0.00001 -0.00476 2.07410 A39 2.10585 -0.00068 -0.00012 -0.00293 -0.00315 2.10271 A40 2.10505 0.00009 -0.00023 0.00043 0.00026 2.10531 A41 2.07228 0.00059 0.00035 0.00249 0.00289 2.07517 A42 2.09249 0.00118 0.00145 0.00285 0.00440 2.09689 A43 2.09682 -0.00118 -0.00121 -0.00428 -0.00555 2.09127 A44 2.09387 0.00000 -0.00023 0.00143 0.00115 2.09502 A45 2.09084 0.00096 0.00200 0.00025 0.00245 2.09329 A46 2.09626 -0.00048 -0.00099 -0.00011 -0.00120 2.09506 A47 2.09608 -0.00048 -0.00101 -0.00014 -0.00125 2.09483 A48 3.26950 -0.01296 0.01209 -0.06420 -0.05211 3.21740 A49 3.14332 -0.00005 0.00001 -0.00020 -0.00019 3.14313 A50 3.14148 -0.00002 0.00011 -0.00042 -0.00032 3.14116 D1 -3.13884 -0.00013 0.00003 0.00015 0.00016 -3.13868 D2 0.00278 -0.00006 0.00011 0.00036 0.00045 0.00322 D3 -0.00538 -0.00001 -0.00007 0.00042 0.00035 -0.00503 D4 3.13624 0.00006 0.00001 0.00063 0.00064 3.13687 D5 3.13172 -0.00009 0.00029 -0.00137 -0.00110 3.13062 D6 -0.00977 -0.00007 0.00018 -0.00095 -0.00078 -0.01054 D7 0.00406 -0.00004 0.00004 -0.00050 -0.00045 0.00361 D8 -3.13743 -0.00001 -0.00006 -0.00007 -0.00013 -3.13755 D9 0.00551 0.00002 0.00009 -0.00037 -0.00029 0.00522 D10 -3.13611 -0.00004 0.00002 -0.00054 -0.00056 -3.13666 D11 -0.00763 0.00013 -0.00030 0.00487 0.00458 -0.00305 D12 3.13399 0.00020 -0.00021 0.00509 0.00487 3.13886 D13 -0.00310 0.00008 -0.00001 0.00047 0.00045 -0.00266 D14 -0.06280 0.00029 0.00027 0.00208 0.00235 -0.06045 D15 3.07721 -0.00009 -0.00030 0.00153 0.00121 3.07843 D16 -3.13110 0.00000 -0.00005 0.00037 0.00032 -3.13078 D17 -0.05914 -0.00003 -0.00001 0.00091 0.00092 -0.05822 D18 3.07960 0.00005 0.00011 0.00140 0.00152 3.08112 D19 -0.00432 -0.00001 -0.00001 0.00003 0.00002 -0.00430 D20 3.13556 0.00002 -0.00001 0.00052 0.00051 3.13606 D21 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D22 3.14158 0.00000 0.00000 0.00008 0.00009 -3.14152 D23 -3.14132 -0.00001 0.00000 -0.00015 -0.00015 -3.14147 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D26 -3.14141 -0.00001 0.00000 -0.00015 -0.00015 -3.14156 D27 3.14148 0.00000 0.00000 0.00006 0.00007 3.14155 D28 0.00010 0.00000 0.00000 -0.00006 -0.00007 0.00004 D29 -0.00022 0.00000 0.00000 0.00011 0.00011 -0.00010 D30 3.14127 0.00001 0.00001 0.00020 0.00021 3.14148 D31 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D32 -0.00012 0.00000 0.00000 0.00005 0.00006 -0.00007 D33 3.13998 0.00002 0.00001 0.00040 0.00042 3.14039 D34 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D35 -0.00151 0.00001 0.00001 0.00031 0.00032 -0.00119 D36 -3.14141 -0.00001 0.00000 -0.00016 -0.00017 -3.14158 D37 -3.13980 -0.00002 -0.00001 -0.00048 -0.00050 -3.14030 D38 0.00177 -0.00002 -0.00001 -0.00033 -0.00034 0.00142 D39 0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00007 D40 -3.14152 0.00000 0.00000 0.00013 0.00013 -3.14139 D41 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D42 3.14127 0.00001 0.00001 0.00019 0.00020 3.14146 D43 3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14141 D44 -0.00031 0.00000 0.00000 0.00004 0.00005 -0.00026 D45 -0.00158 0.00005 0.00004 0.00074 0.00078 -0.00080 D46 3.13886 0.00004 0.00005 0.00072 0.00076 3.13962 D47 3.14139 0.00002 0.00002 0.00018 0.00020 3.14158 D48 -0.00136 0.00001 0.00002 0.00016 0.00018 -0.00118 D49 0.00147 -0.00002 -0.00001 -0.00071 -0.00073 0.00075 D50 -3.14044 -0.00002 -0.00001 -0.00044 -0.00046 -3.14090 D51 -3.14149 0.00000 0.00001 -0.00016 -0.00014 3.14155 D52 -0.00022 0.00001 0.00001 0.00011 0.00012 -0.00010 D53 3.13922 0.00005 0.00007 0.00022 0.00029 3.13951 D54 0.00040 -0.00004 -0.00005 -0.00025 -0.00031 0.00010 D55 -0.00121 0.00005 0.00007 0.00024 0.00031 -0.00090 D56 -3.14002 -0.00004 -0.00006 -0.00023 -0.00029 -3.14031 D57 -3.13786 -0.00007 -0.00009 -0.00074 -0.00083 -3.13869 D58 0.00335 -0.00005 -0.00008 -0.00026 -0.00035 0.00300 D59 0.00088 0.00002 0.00004 -0.00026 -0.00022 0.00066 D60 -3.14109 0.00004 0.00004 0.00021 0.00026 -3.14083 D61 -0.00098 0.00000 -0.00001 0.00028 0.00027 -0.00072 D62 3.14089 0.00000 -0.00001 0.00021 0.00020 3.14109 D63 3.14098 -0.00002 -0.00002 -0.00019 -0.00021 3.14078 D64 -0.00032 -0.00002 -0.00002 -0.00026 -0.00028 -0.00060 D65 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00001 D66 -3.14148 0.00000 0.00000 -0.00006 -0.00005 -3.14153 D67 3.14110 0.00000 0.00000 0.00029 0.00028 3.14138 D68 -0.00017 0.00000 0.00000 0.00002 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.069442 0.000450 NO RMS Force 0.013718 0.000300 NO Maximum Displacement 1.899730 0.001800 NO RMS Displacement 0.555055 0.001200 NO Predicted change in Energy=-5.078256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 16 23:52:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.576639 -0.341198 -0.014176 2 6 0 -0.493195 0.444251 -0.010767 3 7 0 -1.377833 1.203240 -0.008950 4 6 0 0.325283 -1.615127 -0.011142 5 16 0 1.720189 -2.688211 -0.010924 6 16 0 -1.254363 -2.320276 -0.007810 7 80 0 3.153490 -0.645976 -0.004271 8 80 0 -2.810379 -0.386988 -0.002877 9 6 0 -6.857366 2.352286 0.026919 10 6 0 -6.949398 0.967048 0.029721 11 6 0 -5.798530 0.191100 0.020655 12 6 0 -4.541891 0.800683 0.008539 13 6 0 -4.456993 2.196647 0.005663 14 6 0 -5.612535 2.965192 0.014874 15 6 0 4.503751 3.493109 -0.065297 16 6 0 3.737324 2.334858 -0.070173 17 6 0 4.349395 1.079305 0.002085 18 6 0 5.744296 1.012254 0.079273 19 6 0 6.505931 2.173248 0.084713 20 6 0 5.886859 3.413167 0.012505 21 1 0 -7.759756 2.956291 0.034149 22 1 0 -7.922579 0.485510 0.039070 23 1 0 -5.894181 -0.891421 0.023167 24 1 0 -3.489342 2.689891 -0.003893 25 1 0 -5.538688 4.048607 0.012694 26 1 0 4.016733 4.462173 -0.121863 27 1 0 2.655667 2.420358 -0.129872 28 1 0 6.249860 0.052522 0.135823 29 1 0 7.588512 2.108790 0.145471 30 1 0 6.484506 4.320103 0.016841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.327210 0.000000 3 N 2.491040 1.165613 0.000000 4 C 1.298493 2.216065 3.292993 0.000000 5 S 2.610783 3.835543 4.974047 1.759907 0.000000 6 S 2.696175 2.867402 3.525679 1.729892 2.997224 7 Hg 2.594830 3.806172 4.894130 2.989658 2.495019 8 Hg 3.387347 2.461780 2.140338 3.367606 5.081510 9 C 7.907021 6.644147 5.598828 8.205624 9.948995 10 C 7.639023 6.477462 5.576703 7.719474 9.408736 11 C 6.397448 5.311465 4.535181 6.384712 8.051247 12 C 5.244403 4.064401 3.189611 5.433775 7.168432 13 C 5.637243 4.333920 3.235475 6.115560 7.875259 14 C 7.017046 5.706439 4.586692 7.499179 9.259076 15 C 5.488782 5.853885 6.311870 6.599743 6.779373 16 C 4.141779 4.634136 5.239193 5.219951 5.413277 17 C 4.031350 4.884070 5.728580 4.842894 4.594244 18 C 5.342774 6.263947 7.125236 6.023040 5.467633 19 C 6.441174 7.210153 7.943767 7.249923 6.822482 20 C 6.503415 7.037052 7.593418 7.497695 7.388404 21 H 8.965002 7.688646 6.618458 9.288044 11.033213 22 H 8.539496 7.429666 6.584158 8.511312 10.151748 23 H 6.494279 5.563796 4.978558 6.261522 7.823571 24 H 5.071470 3.744308 2.582368 5.751921 7.487539 25 H 7.527838 6.200720 5.040763 8.152583 9.903362 26 H 5.909163 6.041149 6.303549 7.111444 7.510953 27 H 3.458603 3.719478 4.214869 4.661537 5.194877 28 H 5.688844 6.756015 7.715363 6.156563 5.296327 29 H 7.429286 8.252823 9.013280 8.163736 7.581088 30 H 7.525395 7.981936 8.457652 8.553582 8.474430 6 7 8 9 10 6 S 0.000000 7 Hg 4.715131 0.000000 8 Hg 2.481695 5.969490 0.000000 9 C 7.295730 10.450253 4.886984 0.000000 10 C 6.575813 10.230901 4.354992 1.388295 0.000000 11 C 5.192039 8.991105 3.043647 2.406636 1.388047 12 C 4.533044 7.830190 2.099721 2.787335 2.413341 13 C 5.537112 8.124042 3.063753 2.405507 2.779312 14 C 6.850573 9.480722 4.369154 1.387589 2.404164 15 C 8.182580 4.354188 8.279827 11.418623 11.728795 16 C 6.825767 3.038186 7.091219 10.595149 10.774364 17 C 6.554339 2.099244 7.308379 11.278856 11.299385 18 C 7.752069 3.077171 8.668742 12.672818 12.693871 19 C 8.967859 4.381188 9.662097 13.364621 13.509398 20 C 9.158048 4.893694 9.491226 12.788313 13.067260 21 H 8.376398 11.492464 5.972873 1.085901 2.147973 22 H 7.234621 11.133797 5.186290 2.149344 1.085839 23 H 4.854946 9.051041 3.124895 3.383692 2.137155 24 H 5.486065 7.433385 3.150900 3.385043 3.865399 25 H 7.675840 9.878935 5.207534 2.148632 3.389159 26 H 8.590639 5.181911 8.374842 11.077896 11.510643 27 H 6.146287 3.109021 6.146135 9.514568 9.715701 28 H 7.871733 3.177269 9.071954 13.307898 13.231328 29 H 9.891237 5.223082 10.695226 14.448417 14.583134 30 H 10.197320 5.979804 10.418828 13.486213 13.846043 11 12 13 14 15 11 C 0.000000 12 C 1.396739 0.000000 13 C 2.412917 1.398546 0.000000 14 C 2.780327 2.414833 1.387812 0.000000 15 C 10.818856 9.438127 9.054324 10.130368 0.000000 16 C 9.774276 8.420528 8.195834 9.371468 1.388877 17 C 10.186739 8.895654 8.876990 10.138875 2.419673 18 C 11.572146 10.288606 10.270078 11.523703 2.777498 19 C 12.463257 11.133019 10.963234 12.144516 2.402761 20 C 12.121473 10.750996 10.415145 11.508117 1.387600 21 H 3.390114 3.873236 3.389117 2.147326 12.275653 22 H 2.144435 3.395485 3.865151 3.389058 12.785547 23 H 1.086741 2.166130 3.406168 3.866893 11.284898 24 H 3.402486 2.162665 1.086154 2.141050 8.033583 25 H 3.866257 3.397445 2.144730 1.085931 10.058093 26 H 10.705221 9.309864 8.772280 9.745894 1.086034 27 H 8.744467 7.378845 7.117468 8.287397 2.137844 28 H 12.049738 10.818403 10.920207 12.215347 3.863546 29 H 13.524275 12.201499 12.046637 13.229442 3.387701 30 H 12.958459 11.574447 11.145653 12.172682 2.148036 16 17 18 19 20 16 C 0.000000 17 C 1.398665 0.000000 18 C 2.408226 1.398643 0.000000 19 C 2.777642 2.419542 1.388534 0.000000 20 C 2.406260 2.794784 2.406069 1.387755 0.000000 21 H 11.514335 12.253802 13.643341 14.287251 13.654278 22 H 11.806158 12.286388 13.677081 14.526956 14.116390 23 H 10.157927 10.431446 11.793273 12.773362 12.542827 24 H 7.235685 8.002488 9.385172 10.009008 9.404070 25 H 9.433356 10.324295 11.684588 12.189955 11.443204 26 H 2.146208 3.401444 3.863531 3.387913 2.148450 27 H 1.086672 2.164383 3.400902 3.864149 3.383274 28 H 3.400637 2.164240 1.086222 2.136741 3.382442 29 H 3.863840 3.401805 2.146604 1.086199 2.148186 30 H 3.390542 3.880939 3.390233 2.148035 1.086155 21 22 23 24 25 21 H 0.000000 22 H 2.476145 0.000000 23 H 4.276140 2.451651 0.000000 24 H 4.278885 4.951236 4.313905 0.000000 25 H 2.475229 4.287107 4.952813 2.458903 0.000000 26 H 11.873404 12.585186 11.265355 7.713369 9.565313 27 H 10.430492 10.755067 9.170126 6.152207 8.355775 28 H 14.307745 14.179382 12.181193 10.090951 12.448041 29 H 15.372052 15.596164 13.813010 11.094090 13.270415 30 H 14.309412 14.908678 13.431006 10.106218 12.026259 26 27 28 29 30 26 H 0.000000 27 H 2.453889 0.000000 28 H 4.949574 4.312247 0.000000 29 H 4.285730 4.950339 2.453634 0.000000 30 H 2.475747 4.276747 4.275683 2.474931 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.565578 -0.328011 -0.013094 2 6 0 -0.507610 0.452855 -0.011281 3 7 0 -1.395491 1.208051 -0.010977 4 6 0 0.319678 -1.602997 -0.007863 5 16 0 1.719167 -2.670096 -0.005476 6 16 0 -1.256935 -2.314897 -0.003599 7 80 0 3.143708 -0.621734 -0.002143 8 80 0 -2.821215 -0.388284 -0.002383 9 6 0 -6.879900 2.333683 0.021785 10 6 0 -6.966001 0.948070 0.027011 11 6 0 -5.811819 0.177043 0.019541 12 6 0 -4.557799 0.791979 0.006598 13 6 0 -4.478879 2.188287 0.001277 14 6 0 -5.637703 2.951892 0.008904 15 6 0 4.476246 3.522982 -0.070202 16 6 0 3.714787 2.361452 -0.073187 17 6 0 4.332214 1.108662 0.001406 18 6 0 5.727373 1.047720 0.078988 19 6 0 6.484029 2.211973 0.082531 20 6 0 5.859668 3.449101 0.008014 21 1 0 -7.784870 2.933830 0.027771 22 1 0 -7.937113 0.462387 0.037017 23 1 0 -5.902835 -0.905871 0.023942 24 1 0 -3.513346 2.685652 -0.008959 25 1 0 -5.568495 4.035607 0.004828 26 1 0 3.985095 4.489850 -0.128573 27 1 0 2.632786 2.442215 -0.133250 28 1 0 6.237031 0.090264 0.137330 29 1 0 7.566864 2.152259 0.143616 30 1 0 6.453425 4.358594 0.010868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3794994 0.0593260 0.0513096 Leave Link 202 at Sat Feb 16 23:52:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.0613615775 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sat Feb 16 23:52:10 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4144 LenP2D= 15343. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1927 NPtTot= 266308 NUsed= 275041 NTot= 275057 NSgBfM= 348 348 348 348. Leave Link 302 at Sat Feb 16 23:52:16 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 16 23:52:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20898.0074676998 Leave Link 401 at Sat Feb 16 23:52:41 2008, MaxMem= 222822400 cpu: 21.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275040 words used for storage of precomputed grid. IEnd= 731501 IEndB= 731501 NGot= 222822400 MDV= 222241862 LenX= 222241862 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.72450339324 DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.72450339324 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 1.84D-02 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.05D-02 MaxDP=6.99D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-02 CP: 1.48D+00 E= -1525.22973896466 Delta-E= 227.494764428579 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 9.73D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1752.72450339324 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 9.73D-01 EMaxC= 1.00D+00 BMatC= 4.37D+02 BMatP= 1.59D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.569D-03 Coeff: 0.100D+01-0.569D-03 Gap= -0.012 Goal= None Shift= 0.000 RMSDP=1.91D-03 MaxDP=1.08D-01 DE= 2.27D+02 OVMax= 9.55D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.97D-01 8.40D-04 E= -1752.89344502327 Delta-E= -227.663706058609 Rises=F Damp=F DIIS: error= 4.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.89344502327 IErMin= 3 ErrMin= 4.28D-03 ErrMax= 4.28D-03 EMaxC= 1.00D+00 BMatC= 1.05D-02 BMatP= 1.59D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01 0.258D-03 0.936D+00 Coeff: 0.641D-01 0.258D-03 0.936D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.83D-04 MaxDP=3.32D-02 DE=-2.28D+02 OVMax= 5.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.80D-04 CP: 9.96D-01 8.03D-04 9.63D-01 E= -1752.88284049828 Delta-E= 0.010604524990 Rises=F Damp=F DIIS: error= 7.40D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.89344502327 IErMin= 3 ErrMin= 4.28D-03 ErrMax= 7.40D-03 EMaxC= 1.00D+00 BMatC= 1.93D-02 BMatP= 1.05D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.727D-04 0.587D+00 0.433D+00 Coeff: -0.202D-01 0.727D-04 0.587D+00 0.433D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.52D-04 MaxDP=2.40D-02 DE= 1.06D-02 OVMax= 5.75D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 9.96D-01 8.40D-04 1.03D+00 3.46D-01 E= -1752.90380358012 Delta-E= -0.020963081839 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.90380358012 IErMin= 5 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D+00 BMatC= 8.24D-04 BMatP= 1.05D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.494D-05 0.274D+00 0.251D+00 0.489D+00 Coeff: -0.134D-01 0.494D-05 0.274D+00 0.251D+00 0.489D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=5.20D-03 DE=-2.10D-02 OVMax= 1.07D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.26D-05 CP: 9.96D-01 8.65D-04 1.03D+00 4.20D-01 5.20D-01 E= -1752.90461787586 Delta-E= -0.000814295739 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.90461787586 IErMin= 6 ErrMin= 6.68D-04 ErrMax= 6.68D-04 EMaxC= 1.00D+00 BMatC= 1.15D-04 BMatP= 8.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.172D-05 0.105D+00 0.112D+00 0.308D+00 0.481D+00 Coeff: -0.598D-02 0.172D-05 0.105D+00 0.112D+00 0.308D+00 0.481D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.30D-03 DE=-8.14D-04 OVMax= 3.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 9.96D-01 8.60D-04 1.03D+00 4.22D-01 6.01D-01 CP: 6.35D-01 E= -1752.90470571570 Delta-E= -0.000087839844 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.90470571570 IErMin= 7 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D+00 BMatC= 2.58D-05 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.330D-05 0.224D-01 0.325D-01 0.127D+00 0.343D+00 Coeff-Com: 0.476D+00 Coeff: -0.164D-02 0.330D-05 0.224D-01 0.325D-01 0.127D+00 0.343D+00 Coeff: 0.476D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.14D-03 DE=-8.78D-05 OVMax= 1.52D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.38D-06 CP: 9.96D-01 8.60D-04 1.03D+00 4.26D-01 6.02D-01 CP: 6.82D-01 5.84D-01 E= -1752.90472665892 Delta-E= -0.000020943223 Rises=F Damp=F DIIS: error= 7.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.90472665892 IErMin= 8 ErrMin= 7.84D-05 ErrMax= 7.84D-05 EMaxC= 1.00D+00 BMatC= 2.81D-06 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-04-0.901D-06-0.396D-02 0.132D-02 0.291D-01 0.142D+00 Coeff-Com: 0.305D+00 0.527D+00 Coeff: -0.930D-04-0.901D-06-0.396D-02 0.132D-02 0.291D-01 0.142D+00 Coeff: 0.305D+00 0.527D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=3.80D-04 DE=-2.09D-05 OVMax= 4.47D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.03D-01 6.36D-01 6.16D-01 E= -1752.90472905701 Delta-E= -0.000002398083 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.90472905701 IErMin= 9 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D+00 BMatC= 1.99D-07 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-04-0.493D-06-0.410D-02-0.164D-02 0.784D-02 0.598D-01 Coeff-Com: 0.148D+00 0.304D+00 0.486D+00 Coeff: 0.652D-04-0.493D-06-0.410D-02-0.164D-02 0.784D-02 0.598D-01 Coeff: 0.148D+00 0.304D+00 0.486D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=7.17D-05 DE=-2.40D-06 OVMax= 1.25D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.07D-01 6.42D-01 6.52D-01 5.93D-01 E= -1752.90472924855 Delta-E= -0.000000191547 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.90472924855 IErMin=10 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D+00 BMatC= 2.31D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-04 0.113D-06-0.178D-02-0.104D-02 0.744D-03 0.156D-01 Coeff-Com: 0.446D-01 0.942D-01 0.283D+00 0.564D+00 Coeff: 0.444D-04 0.113D-06-0.178D-02-0.104D-02 0.744D-03 0.156D-01 Coeff: 0.446D-01 0.942D-01 0.283D+00 0.564D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=3.35D-05 DE=-1.92D-07 OVMax= 5.59D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.88D-07 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.09D-01 6.48D-01 6.49D-01 6.62D-01 5.98D-01 E= -1752.90472927439 Delta-E= -0.000000025835 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.90472927439 IErMin=11 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D+00 BMatC= 2.48D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04 0.665D-07-0.500D-03-0.377D-03-0.469D-03 0.160D-02 Coeff-Com: 0.754D-02 0.141D-01 0.963D-01 0.310D+00 0.572D+00 Coeff: 0.179D-04 0.665D-07-0.500D-03-0.377D-03-0.469D-03 0.160D-02 Coeff: 0.754D-02 0.141D-01 0.963D-01 0.310D+00 0.572D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.53D-05 DE=-2.58D-08 OVMax= 1.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.09D-01 6.48D-01 6.51D-01 6.65D-01 6.66D-01 CP: 6.17D-01 E= -1752.90472927665 Delta-E= -0.000000002259 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.90472927665 IErMin=12 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D+00 BMatC= 6.26D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-05-0.173D-07-0.375D-04-0.770D-04-0.426D-03-0.150D-02 Coeff-Com: -0.221D-02-0.682D-02 0.173D-01 0.115D+00 0.376D+00 0.503D+00 Coeff: 0.506D-05-0.173D-07-0.375D-04-0.770D-04-0.426D-03-0.150D-02 Coeff: -0.221D-02-0.682D-02 0.173D-01 0.115D+00 0.376D+00 0.503D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=4.27D-06 DE=-2.26D-09 OVMax= 7.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.09D-01 6.48D-01 6.51D-01 6.71D-01 6.78D-01 CP: 7.25D-01 5.86D-01 E= -1752.90472927723 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.90472927723 IErMin=13 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D+00 BMatC= 2.92D-11 BMatP= 6.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-06-0.851D-08 0.253D-04-0.188D-05-0.156D-03-0.824D-03 Coeff-Com: -0.161D-02-0.468D-02 0.745D-03 0.324D-01 0.140D+00 0.251D+00 Coeff-Com: 0.583D+00 Coeff: 0.800D-06-0.851D-08 0.253D-04-0.188D-05-0.156D-03-0.824D-03 Coeff: -0.161D-02-0.468D-02 0.745D-03 0.324D-01 0.140D+00 0.251D+00 Coeff: 0.583D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.38D-06 DE=-5.86D-10 OVMax= 1.75D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 9.96D-01 8.61D-04 1.03D+00 4.25D-01 6.08D-01 CP: 7.09D-01 6.49D-01 6.50D-01 6.72D-01 6.80D-01 CP: 7.30D-01 6.23D-01 6.93D-01 E= -1752.90472927742 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.90472927742 IErMin=14 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D+00 BMatC= 4.64D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-07 0.326D-08 0.192D-04 0.759D-05-0.495D-04-0.333D-03 Coeff-Com: -0.754D-03-0.209D-02-0.182D-02 0.564D-02 0.383D-01 0.891D-01 Coeff-Com: 0.339D+00 0.533D+00 Coeff: -0.905D-07 0.326D-08 0.192D-04 0.759D-05-0.495D-04-0.333D-03 Coeff: -0.754D-03-0.209D-02-0.182D-02 0.564D-02 0.383D-01 0.891D-01 Coeff: 0.339D+00 0.533D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=5.88D-07 DE=-1.86D-10 OVMax= 5.29D-07 SCF Done: E(RB+HF-LYP) = -1752.90472928 A.U. after 14 cycles Convg = 0.7765D-08 -V/T = 2.1399 S**2 = 0.0000 KE= 1.537805241144D+03 PE=-7.905172013033D+03 EE= 2.680400681034D+03 Leave Link 502 at Sun Feb 17 00:08:56 2008, MaxMem= 222822400 cpu: 973.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4144 LenP2D= 15343. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 00:09:06 2008, MaxMem= 222822400 cpu: 8.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 00:09:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 00:14:08 2008, MaxMem= 222822400 cpu: 298.0 (Enter D:\g03w\l716.exe) Dipole = 1.03521439D+00 7.47566192D-01 4.90002387D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019825893 0.050418347 0.000058160 2 6 0.063384618 -0.002903932 -0.000338117 3 7 0.019297987 0.059248976 -0.000109863 4 6 -0.000034456 -0.048676304 0.000016953 5 16 -0.002836319 0.004819347 0.000021604 6 16 0.000205185 -0.015976722 0.000011919 7 80 0.007377114 -0.005545797 0.000005790 8 80 -0.056176217 -0.042650114 0.000258702 9 6 -0.007500787 0.003948480 0.000056844 10 6 -0.007716303 -0.002062015 0.000078360 11 6 -0.000895456 -0.004169718 0.000003137 12 6 -0.004932412 -0.004378947 -0.000008865 13 6 0.008198451 -0.002234331 -0.000092028 14 6 -0.000295019 0.006691386 -0.000006683 15 6 -0.002631852 0.006412095 -0.000310470 16 6 -0.007348235 -0.003003930 -0.000249675 17 6 0.001315706 0.000267772 0.000004210 18 6 0.000241761 -0.008239334 0.000230058 19 6 0.006840982 0.000208565 0.000345202 20 6 0.004429316 0.006885858 0.000016391 21 1 -0.000896998 0.000527249 0.000005345 22 1 -0.001320239 -0.000302611 0.000016371 23 1 0.000509772 0.000397171 -0.000009320 24 1 0.000565569 -0.000937160 0.000018486 25 1 0.000077106 0.001164765 -0.000006729 26 1 -0.000572272 0.000573662 -0.000055168 27 1 -0.000416236 -0.000136068 -0.000045485 28 1 -0.000018407 -0.000492846 0.000041890 29 1 0.000662463 -0.000375035 0.000045540 30 1 0.000311071 0.000521192 -0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.063384618 RMS 0.014597369 Leave Link 716 at Sun Feb 17 00:14:10 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.409412075 RMS 0.052643311 Search for a local minimum. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 4 3 Trust test=-1.55D-02 RLast= 5.25D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.41576. Iteration 1 RMS(Cart)= 0.22126311 RMS(Int)= 0.00183381 Iteration 2 RMS(Cart)= 0.01452808 RMS(Int)= 0.00004315 Iteration 3 RMS(Cart)= 0.00004772 RMS(Int)= 0.00004066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50806 -0.03330 0.04026 0.00000 0.04026 2.54833 R2 2.45380 0.15365 0.08668 0.00000 0.08664 2.54044 R3 4.90352 0.02237 -0.02773 0.00000 -0.02762 4.87590 R4 2.20269 0.02393 0.02220 0.00000 0.02220 2.22489 R5 3.32574 0.00347 0.05869 0.00000 0.05857 3.38431 R6 3.26902 0.08853 0.08806 0.00000 0.08806 3.35708 R7 4.71490 -0.03807 -0.00263 0.00000 -0.00264 4.71226 R8 4.68972 0.00986 0.01773 0.00000 0.01773 4.70745 R9 3.96700 0.00375 -0.02347 0.00000 -0.02347 3.94353 R10 3.96790 0.01096 -0.01596 0.00000 -0.01596 3.95194 R11 2.62350 0.00681 0.03485 0.00000 0.03483 2.65833 R12 2.62216 0.00838 0.03568 0.00000 0.03567 2.65783 R13 2.05206 0.00104 0.01753 0.00000 0.01753 2.06958 R14 2.62303 0.01019 0.03656 0.00000 0.03656 2.65959 R15 2.05194 0.00132 0.01762 0.00000 0.01762 2.06956 R16 2.63945 0.00837 0.02815 0.00000 0.02817 2.66762 R17 2.05364 -0.00044 0.01470 0.00000 0.01470 2.06835 R18 2.64287 0.00234 0.02487 0.00000 0.02488 2.66775 R19 2.62259 0.01003 0.03683 0.00000 0.03683 2.65942 R20 2.05253 0.00008 0.01428 0.00000 0.01428 2.06681 R21 2.05211 0.00117 0.01760 0.00000 0.01760 2.06971 R22 2.62460 0.00839 0.03584 0.00000 0.03584 2.66044 R23 2.62218 0.00803 0.03558 0.00000 0.03556 2.65775 R24 2.05231 0.00077 0.01749 0.00000 0.01749 2.06979 R25 2.64309 0.00464 0.02574 0.00000 0.02576 2.66885 R26 2.05351 0.00041 0.01512 0.00000 0.01512 2.06864 R27 2.64305 0.00451 0.02567 0.00000 0.02569 2.66874 R28 2.62395 0.00846 0.03600 0.00000 0.03600 2.65994 R29 2.05266 0.00043 0.01513 0.00000 0.01513 2.06779 R30 2.62248 0.00820 0.03570 0.00000 0.03569 2.65816 R31 2.05262 0.00069 0.01733 0.00000 0.01733 2.06995 R32 2.05254 0.00061 0.01729 0.00000 0.01729 2.06983 A1 2.00928 0.18201 0.00807 0.00000 0.00804 2.01732 A2 2.62598 -0.18127 -0.01474 0.00000 -0.01477 2.61121 A3 1.64786 -0.00075 0.00667 0.00000 0.00674 1.65460 A4 2.03172 -0.05601 -0.03007 0.00000 -0.03020 2.00152 A5 2.18546 0.27545 0.04814 0.00000 0.04821 2.23367 A6 2.06601 -0.21944 -0.01808 0.00000 -0.01801 2.04800 A7 1.52702 0.04488 0.00148 0.00000 0.00122 1.52824 A8 1.82864 0.40941 0.05802 0.00000 0.05802 1.88666 A9 1.07657 0.01187 0.02191 0.00000 0.02224 1.09881 A10 2.05920 0.00347 -0.00521 0.00000 -0.00521 2.05399 A11 2.84968 -0.02293 -0.02786 0.00000 -0.02786 2.82182 A12 2.09465 -0.00172 -0.00188 0.00000 -0.00191 2.09274 A13 2.09428 0.00080 0.00078 0.00000 0.00079 2.09507 A14 2.09426 0.00092 0.00111 0.00000 0.00112 2.09538 A15 2.09765 -0.00071 -0.00262 0.00000 -0.00264 2.09500 A16 2.09662 0.00003 -0.00079 0.00000 -0.00078 2.09584 A17 2.08892 0.00068 0.00342 0.00000 0.00343 2.09235 A18 2.09676 0.00195 0.00396 0.00000 0.00397 2.10073 A19 2.07585 -0.00049 -0.00220 0.00000 -0.00221 2.07365 A20 2.11057 -0.00146 -0.00176 0.00000 -0.00177 2.10881 A21 2.08876 0.00758 0.00347 0.00000 0.00345 2.09221 A22 2.11124 -0.00575 -0.00226 0.00000 -0.00228 2.10897 A23 2.08319 -0.00182 -0.00121 0.00000 -0.00117 2.08201 A24 2.09694 0.00146 0.00265 0.00000 0.00267 2.09960 A25 2.10294 -0.00185 -0.00452 0.00000 -0.00453 2.09841 A26 2.08331 0.00039 0.00188 0.00000 0.00187 2.08518 A27 2.09719 0.00084 -0.00090 0.00000 -0.00091 2.09628 A28 2.09637 -0.00042 -0.00113 0.00000 -0.00112 2.09525 A29 2.08962 -0.00042 0.00202 0.00000 0.00203 2.09165 A30 2.09693 -0.00013 -0.00213 0.00000 -0.00215 2.09479 A31 2.09034 -0.00020 0.00251 0.00000 0.00252 2.09286 A32 2.09591 0.00032 -0.00038 0.00000 -0.00037 2.09554 A33 2.10244 -0.00025 0.00169 0.00000 0.00171 2.10414 A34 2.07586 0.00030 -0.00094 0.00000 -0.00095 2.07491 A35 2.10489 -0.00005 -0.00075 0.00000 -0.00075 2.10414 A36 2.08095 -0.00077 -0.00038 0.00000 -0.00040 2.08055 A37 2.12813 -0.00095 -0.00160 0.00000 -0.00161 2.12652 A38 2.07410 0.00172 0.00198 0.00000 0.00201 2.07612 A39 2.10271 -0.00045 0.00131 0.00000 0.00132 2.10403 A40 2.10531 -0.00003 -0.00011 0.00000 -0.00011 2.10519 A41 2.07517 0.00048 -0.00120 0.00000 -0.00121 2.07396 A42 2.09689 0.00003 -0.00183 0.00000 -0.00185 2.09505 A43 2.09127 -0.00036 0.00231 0.00000 0.00231 2.09358 A44 2.09502 0.00033 -0.00048 0.00000 -0.00047 2.09455 A45 2.09329 -0.00092 -0.00102 0.00000 -0.00105 2.09224 A46 2.09506 0.00044 0.00050 0.00000 0.00051 2.09558 A47 2.09483 0.00049 0.00052 0.00000 0.00054 2.09537 A48 3.21740 0.12673 0.02166 0.00000 0.02166 3.23906 A49 3.14313 0.00000 0.00008 0.00000 0.00008 3.14321 A50 3.14116 0.00057 0.00013 0.00000 0.00013 3.14130 D1 -3.13868 0.00207 -0.00007 0.00000 -0.00006 -3.13875 D2 0.00322 0.00176 -0.00019 0.00000 -0.00018 0.00304 D3 -0.00503 -0.00017 -0.00015 0.00000 -0.00015 -0.00518 D4 3.13687 -0.00048 -0.00026 0.00000 -0.00026 3.13661 D5 3.13062 0.00202 0.00046 0.00000 0.00046 3.13108 D6 -0.01054 0.00145 0.00032 0.00000 0.00033 -0.01022 D7 0.00361 0.00023 0.00019 0.00000 0.00018 0.00379 D8 -3.13755 -0.00034 0.00005 0.00000 0.00005 -3.13750 D9 0.00522 0.00024 0.00012 0.00000 0.00012 0.00534 D10 -3.13666 0.00061 0.00023 0.00000 0.00024 -3.13642 D11 -0.00305 -0.00021 -0.00191 0.00000 -0.00191 -0.00495 D12 3.13886 -0.00055 -0.00203 0.00000 -0.00203 3.13684 D13 -0.00266 -0.00033 -0.00019 0.00000 -0.00018 -0.00284 D14 -0.06045 -0.00065 -0.00098 0.00000 -0.00097 -0.06142 D15 3.07843 0.00012 -0.00050 0.00000 -0.00050 3.07793 D16 -3.13078 -0.00014 -0.00013 0.00000 -0.00013 -3.13091 D17 -0.05822 0.00039 -0.00038 0.00000 -0.00039 -0.05860 D18 3.08112 0.00025 -0.00063 0.00000 -0.00064 3.08049 D19 -0.00430 -0.00002 -0.00001 0.00000 -0.00001 -0.00431 D20 3.13606 -0.00002 -0.00021 0.00000 -0.00021 3.13585 D21 0.00013 0.00000 0.00003 0.00000 0.00003 0.00015 D22 -3.14152 0.00000 -0.00004 0.00000 -0.00004 -3.14155 D23 -3.14147 0.00000 0.00006 0.00000 0.00006 -3.14141 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D26 -3.14156 0.00000 0.00006 0.00000 0.00006 -3.14150 D27 3.14155 0.00000 -0.00003 0.00000 -0.00003 3.14152 D28 0.00004 0.00000 0.00003 0.00000 0.00003 0.00006 D29 -0.00010 0.00000 -0.00005 0.00000 -0.00005 -0.00015 D30 3.14148 0.00000 -0.00009 0.00000 -0.00009 3.14139 D31 3.14154 0.00000 0.00002 0.00000 0.00002 3.14156 D32 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00009 D33 3.14039 0.00000 -0.00017 0.00000 -0.00017 3.14022 D34 0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 D35 -0.00119 0.00000 -0.00013 0.00000 -0.00013 -0.00132 D36 -3.14158 0.00000 0.00007 0.00000 0.00007 -3.14151 D37 -3.14030 -0.00001 0.00021 0.00000 0.00021 -3.14009 D38 0.00142 -0.00002 0.00014 0.00000 0.00014 0.00157 D39 0.00007 0.00000 0.00001 0.00000 0.00001 0.00008 D40 -3.14139 -0.00001 -0.00006 0.00000 -0.00006 -3.14144 D41 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00008 D42 3.14146 0.00000 -0.00008 0.00000 -0.00008 3.14138 D43 3.14141 0.00001 0.00004 0.00000 0.00004 3.14145 D44 -0.00026 0.00001 -0.00002 0.00000 -0.00002 -0.00028 D45 -0.00080 -0.00002 -0.00033 0.00000 -0.00033 -0.00113 D46 3.13962 0.00000 -0.00032 0.00000 -0.00032 3.13931 D47 3.14158 -0.00002 -0.00008 0.00000 -0.00008 3.14150 D48 -0.00118 0.00000 -0.00007 0.00000 -0.00007 -0.00125 D49 0.00075 -0.00002 0.00030 0.00000 0.00030 0.00105 D50 -3.14090 0.00000 0.00019 0.00000 0.00019 -3.14071 D51 3.14155 -0.00002 0.00006 0.00000 0.00006 -3.14158 D52 -0.00010 0.00000 -0.00005 0.00000 -0.00005 -0.00015 D53 3.13951 -0.00007 -0.00012 0.00000 -0.00012 3.13939 D54 0.00010 0.00007 0.00013 0.00000 0.00013 0.00022 D55 -0.00090 -0.00009 -0.00013 0.00000 -0.00013 -0.00103 D56 -3.14031 0.00005 0.00012 0.00000 0.00012 -3.14019 D57 -3.13869 0.00006 0.00035 0.00000 0.00035 -3.13834 D58 0.00300 0.00007 0.00015 0.00000 0.00015 0.00315 D59 0.00066 -0.00008 0.00009 0.00000 0.00009 0.00075 D60 -3.14083 -0.00007 -0.00011 0.00000 -0.00011 -3.14094 D61 -0.00072 0.00004 -0.00011 0.00000 -0.00011 -0.00083 D62 3.14109 0.00002 -0.00008 0.00000 -0.00008 3.14101 D63 3.14078 0.00003 0.00009 0.00000 0.00009 3.14086 D64 -0.00060 0.00002 0.00011 0.00000 0.00011 -0.00048 D65 0.00001 0.00001 -0.00009 0.00000 -0.00009 -0.00008 D66 -3.14153 -0.00001 0.00002 0.00000 0.00002 -3.14151 D67 3.14138 0.00003 -0.00012 0.00000 -0.00012 3.14127 D68 -0.00015 0.00001 -0.00001 0.00000 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.409412 0.000450 NO RMS Force 0.052643 0.000300 NO Maximum Displacement 0.801675 0.001800 NO RMS Displacement 0.234824 0.001200 NO Predicted change in Energy=-5.015565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 00:14:12 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.683459 -0.139547 -0.015085 2 6 0 -0.342092 0.736092 -0.015081 3 7 0 -1.158834 1.584094 -0.016508 4 6 0 0.337619 -1.438629 -0.008954 5 16 0 1.717813 -2.579844 -0.004470 6 16 0 -1.296770 -2.134817 -0.005168 7 80 0 3.223618 -0.592211 -0.001060 8 80 0 -2.936615 -0.259622 -0.001545 9 6 0 -7.184365 2.215367 0.028179 10 6 0 -7.184015 0.808642 0.031074 11 6 0 -5.965477 0.104486 0.021872 12 6 0 -4.738308 0.802083 0.009524 13 6 0 -4.746342 2.213772 0.006542 14 6 0 -5.965393 2.916858 0.015888 15 6 0 4.788564 3.488175 -0.072111 16 6 0 3.952474 2.355494 -0.075037 17 6 0 4.502332 1.056945 0.002464 18 6 0 5.904794 0.912098 0.083277 19 6 0 6.741915 2.043689 0.087485 20 6 0 6.183949 3.332594 0.009816 21 1 0 -8.132545 2.763374 0.035513 22 1 0 -8.131490 0.259478 0.040597 23 1 0 -5.988574 -0.989789 0.024523 24 1 0 -3.804549 2.769771 -0.003119 25 1 0 -5.962916 4.012098 0.013699 26 1 0 4.350795 4.490341 -0.132730 27 1 0 2.868935 2.498260 -0.137284 28 1 0 6.359921 -0.081145 0.143799 29 1 0 7.828421 1.919991 0.151060 30 1 0 6.835077 4.213341 0.012986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.348517 0.000000 3 N 2.522891 1.177360 0.000000 4 C 1.344344 2.278477 3.372875 0.000000 5 S 2.650482 3.903685 5.060991 1.790902 0.000000 6 S 2.811140 3.025497 3.721486 1.776490 3.047255 7 Hg 2.580216 3.805112 4.893100 3.007571 2.493621 8 Hg 3.622090 2.779061 2.561253 3.480046 5.200687 9 C 8.212804 7.000488 6.058674 8.362614 10.111573 10 C 7.924541 6.842464 6.075064 7.850274 9.525002 11 C 6.653515 5.658865 5.029367 6.489312 8.138751 12 C 5.502984 4.396780 3.663995 5.548528 7.288287 13 C 5.917881 4.645581 3.642422 6.259947 8.047619 14 C 7.317772 6.031435 4.988017 7.661517 9.447000 15 C 5.478641 5.822443 6.245011 6.639903 6.801099 16 C 4.112819 4.590136 5.169521 5.240889 5.418140 17 C 4.001961 4.855070 5.685688 4.855189 4.580374 18 C 5.327098 6.250139 7.096222 6.043829 5.452720 19 C 6.440647 7.204407 7.914788 7.290463 6.828404 20 C 6.504750 7.023650 7.548139 7.546158 7.409689 21 H 9.281780 8.050068 7.072910 9.455289 11.206299 22 H 8.824152 7.804165 7.097592 8.637814 10.250491 23 H 6.726106 5.904489 5.472929 6.342183 7.868769 24 H 5.348503 4.015545 2.899279 5.904932 7.688619 25 H 7.836535 6.505898 5.382873 8.331127 10.121642 26 H 5.907543 6.010942 6.230232 7.160559 7.545632 27 H 3.427720 3.664814 4.131974 4.682214 5.208633 28 H 5.678986 6.753525 7.702622 6.175291 5.273959 29 H 7.437727 8.257512 8.995091 8.210850 7.590272 30 H 7.535969 7.975199 8.415249 8.611749 8.504943 6 7 8 9 10 6 S 0.000000 7 Hg 4.776354 0.000000 8 Hg 2.491077 6.169205 0.000000 9 C 7.320451 10.780050 4.916283 0.000000 10 C 6.582167 10.501536 4.379802 1.406728 0.000000 11 C 5.178034 9.215497 3.050759 2.437529 1.407394 12 C 4.524355 8.083096 2.091277 2.825051 2.445811 13 C 5.550668 8.449489 3.064776 2.438120 2.813760 14 C 6.878656 9.836248 4.389057 1.406462 2.435128 15 C 8.285760 4.370773 8.586580 12.040812 12.269198 16 C 6.908135 3.037378 7.369109 11.138199 11.243905 17 C 6.619440 2.086824 7.554555 11.743999 11.689020 18 C 7.820104 3.075509 8.919116 13.153997 13.089322 19 C 9.060295 4.397069 9.949226 13.927465 13.980703 20 C 9.265742 4.916073 9.802491 13.414931 13.604164 21 H 8.409623 11.841611 6.011453 1.095176 2.172719 22 H 7.242110 11.387081 5.220917 2.173178 1.095162 23 H 4.829596 9.220803 3.138197 3.420958 2.159508 24 H 5.508534 7.790896 3.151275 3.425128 3.907428 25 H 7.717373 10.275811 5.235105 2.172646 3.428340 26 H 8.706549 5.207706 8.699753 11.758458 12.109236 27 H 6.231850 3.113739 6.428744 10.058641 10.195341 28 H 7.928724 3.180969 9.299385 13.738087 13.573601 29 H 9.986740 5.247714 10.984534 15.016195 15.053994 30 H 10.316316 6.011336 10.746793 14.161105 14.426616 11 12 13 14 15 11 C 0.000000 12 C 1.411644 0.000000 13 C 2.436312 1.411715 0.000000 14 C 2.812379 2.445005 1.407303 0.000000 15 C 11.274200 9.898639 9.620017 10.769482 0.000000 16 C 10.170653 8.828926 8.700353 9.934157 1.407843 17 C 10.511070 9.244157 9.320742 10.631685 2.449157 18 C 11.897871 10.643926 10.730654 12.038477 2.811812 19 C 12.854673 11.547432 11.489801 12.737473 2.434664 20 C 12.570974 11.211565 10.987403 12.156454 1.406420 21 H 3.430169 3.920227 3.430638 2.172670 12.941870 22 H 2.171633 3.436433 3.908920 3.428449 13.317845 23 H 1.094522 2.184993 3.436025 3.906726 11.670827 24 H 3.431324 2.178041 1.093711 2.165928 8.623367 25 H 3.907622 3.435677 2.171193 1.095245 10.764581 26 H 11.210937 9.809959 9.378703 10.436555 1.095287 27 H 9.154361 7.795429 7.621946 8.845566 2.160823 28 H 12.327398 11.134128 11.341717 12.685335 3.905871 29 H 13.913460 12.617148 12.579024 13.830449 3.427789 30 H 13.443844 12.065651 11.752769 12.865959 2.172860 16 17 18 19 20 16 C 0.000000 17 C 1.412296 0.000000 18 C 2.433107 1.412236 0.000000 19 C 2.811515 2.448800 1.407582 0.000000 20 C 2.437500 2.829570 2.437648 1.406640 0.000000 21 H 12.092406 12.749632 14.158969 14.891952 14.327829 22 H 12.264944 12.659024 14.051513 14.980113 14.641612 23 H 10.489293 10.688719 12.044618 13.087066 12.917180 24 H 7.768410 8.481632 9.885835 10.571816 10.004350 25 H 10.053217 10.874488 12.266107 12.856626 12.165857 26 H 2.172456 3.439397 3.907096 3.428127 2.172821 27 H 1.094675 2.182866 3.432346 3.906038 3.421560 28 H 3.432331 2.183085 1.094228 2.159631 3.420896 29 H 3.906885 3.439447 2.172737 1.095371 2.172484 30 H 3.430560 3.924875 3.430535 2.172929 1.095305 21 22 23 24 25 21 H 0.000000 22 H 2.503901 0.000000 23 H 4.322380 2.480528 0.000000 24 H 4.328174 5.002590 4.347991 0.000000 25 H 2.503413 4.334235 5.001965 2.490424 0.000000 26 H 12.603354 13.180960 11.702953 8.335874 10.325832 27 H 11.006031 11.227339 9.520931 6.680352 8.961925 28 H 14.769380 14.495781 12.382455 10.557734 12.985526 29 H 15.983651 16.046441 14.120630 11.664985 13.949795 30 H 15.037707 15.480050 13.839029 10.737122 12.799576 26 27 28 29 30 26 H 0.000000 27 H 2.482805 0.000000 28 H 5.001154 4.349634 0.000000 29 H 4.333719 5.001404 2.482154 0.000000 30 H 2.503920 4.323698 4.322672 2.503048 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.683519 -0.194704 -0.016042 2 6 0 -0.346822 0.675293 -0.016096 3 7 0 -1.168205 1.518800 -0.017549 4 6 0 0.344813 -1.495666 -0.010154 5 16 0 1.731250 -2.629289 -0.005587 6 16 0 -1.285730 -2.200814 -0.006752 7 80 0 3.226123 -0.633421 -0.001635 8 80 0 -2.935843 -0.334648 -0.003155 9 6 0 -7.197119 2.116986 0.026168 10 6 0 -7.189049 0.710283 0.028867 11 6 0 -5.966662 0.012827 0.019781 12 6 0 -4.743338 0.717151 0.007745 13 6 0 -4.759119 2.128775 0.004960 14 6 0 -5.982012 2.825158 0.014190 15 6 0 4.768662 3.455502 -0.071841 16 6 0 3.938802 2.318249 -0.075072 17 6 0 4.495765 1.022727 0.002344 18 6 0 5.898986 0.885568 0.083383 19 6 0 6.729884 2.021736 0.087895 20 6 0 6.164866 3.307571 0.010309 21 1 0 -8.148294 2.659779 0.033413 22 1 0 -8.133497 0.155926 0.038147 23 1 0 -5.983753 -1.081558 0.022276 24 1 0 -3.820390 2.689936 -0.004458 25 1 0 -5.985547 3.920396 0.012153 26 1 0 4.325410 4.455259 -0.132397 27 1 0 2.854506 2.455076 -0.137489 28 1 0 6.359547 -0.105170 0.143846 29 1 0 7.817041 1.903995 0.151644 30 1 0 6.811149 4.191877 0.013716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4063110 0.0550749 0.0485048 Leave Link 202 at Sun Feb 17 00:14:14 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.9674413689 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 00:14:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4053 LenP2D= 15063. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1928 NPtTot= 266308 NUsed= 275045 NTot= 275061 NSgBfM= 347 347 347 347. Leave Link 302 at Sun Feb 17 00:14:23 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 00:14:25 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20924.6777006031 Leave Link 401 at Sun Feb 17 00:14:47 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275044 words used for storage of precomputed grid. IEnd= 731505 IEndB= 731505 NGot= 222822400 MDV= 222241858 LenX= 222241858 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.89464818483 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.89464818483 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 4.37D-02 BMatP= 4.37D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.99D-02 MaxDP=6.97D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.92D-02 CP: 1.49D+00 E= -1524.81907552552 Delta-E= 228.075572659306 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.07D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1752.89464818483 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.07D+00 EMaxC= 1.00D+00 BMatC= 4.33D+02 BMatP= 4.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 0.417D-03 Coeff: 0.100D+01 0.417D-03 Gap= -0.008 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=7.25D-02 DE= 2.28D+02 OVMax= 9.86D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 9.96D-01 7.44D-05 E= -1752.93087099580 Delta-E= -228.111795470276 Rises=F Damp=F DIIS: error= 2.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.93087099580 IErMin= 3 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D+00 BMatC= 3.73D-03 BMatP= 4.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-01-0.992D-05 0.905D+00 Coeff: 0.950D-01-0.992D-05 0.905D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=3.37D-02 DE=-2.28D+02 OVMax= 4.29D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.33D-04 CP: 9.97D-01 1.04D-04 9.26D-01 E= -1752.92420184065 Delta-E= 0.006669155146 Rises=F Damp=F DIIS: error= 5.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.93087099580 IErMin= 3 ErrMin= 2.87D-03 ErrMax= 5.73D-03 EMaxC= 1.00D+00 BMatC= 1.06D-02 BMatP= 3.73D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01-0.156D-04 0.638D+00 0.373D+00 Coeff: -0.107D-01-0.156D-04 0.638D+00 0.373D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=2.50D-02 DE= 6.67D-03 OVMax= 2.76D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.92D-05 CP: 9.97D-01 7.75D-05 1.01D+00 3.99D-01 E= -1752.93436774386 Delta-E= -0.010165903213 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.93436774386 IErMin= 5 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D+00 BMatC= 4.49D-04 BMatP= 3.73D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.851D-05 0.344D+00 0.239D+00 0.428D+00 Coeff: -0.117D-01 0.851D-05 0.344D+00 0.239D+00 0.428D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=3.95D-03 DE=-1.02D-02 OVMax= 7.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-05 CP: 9.97D-01 7.90D-05 1.01D+00 3.84D-01 4.24D-01 E= -1752.93472971932 Delta-E= -0.000361975459 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.93472971932 IErMin= 6 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D+00 BMatC= 5.99D-05 BMatP= 4.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.285D-05 0.140D+00 0.108D+00 0.292D+00 0.466D+00 Coeff: -0.586D-02 0.285D-05 0.140D+00 0.108D+00 0.292D+00 0.466D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=1.41D-03 DE=-3.62D-04 OVMax= 2.40D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.97D-01 7.81D-05 1.01D+00 4.10D-01 5.10D-01 CP: 5.16D-01 E= -1752.93479058700 Delta-E= -0.000060867675 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.93479058700 IErMin= 7 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D+00 BMatC= 5.82D-06 BMatP= 5.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02-0.282D-05 0.257D-01 0.255D-01 0.106D+00 0.280D+00 Coeff-Com: 0.564D+00 Coeff: -0.157D-02-0.282D-05 0.257D-01 0.255D-01 0.106D+00 0.280D+00 Coeff: 0.564D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=4.79D-04 DE=-6.09D-05 OVMax= 5.96D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 9.97D-01 8.01D-05 1.01D+00 4.10D-01 5.18D-01 CP: 6.00D-01 6.43D-01 E= -1752.93479609050 Delta-E= -0.000005503503 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.93479609050 IErMin= 8 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D+00 BMatC= 5.58D-07 BMatP= 5.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03-0.255D-06-0.373D-02 0.746D-04 0.227D-01 0.978D-01 Coeff-Com: 0.307D+00 0.576D+00 Coeff: -0.140D-03-0.255D-06-0.373D-02 0.746D-04 0.227D-01 0.978D-01 Coeff: 0.307D+00 0.576D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.67D-04 DE=-5.50D-06 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.97D-01 7.93D-05 1.01D+00 4.10D-01 5.22D-01 CP: 6.08D-01 7.00D-01 6.61D-01 E= -1752.93479656822 Delta-E= -0.000000477721 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.93479656822 IErMin= 9 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D+00 BMatC= 8.11D-08 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-04 0.241D-06-0.474D-02-0.221D-02 0.492D-02 0.371D-01 Coeff-Com: 0.146D+00 0.356D+00 0.463D+00 Coeff: 0.507D-04 0.241D-06-0.474D-02-0.221D-02 0.492D-02 0.371D-01 Coeff: 0.146D+00 0.356D+00 0.463D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=3.78D-05 DE=-4.78D-07 OVMax= 8.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 9.97D-01 7.91D-05 1.01D+00 4.10D-01 5.23D-01 CP: 6.11D-01 7.06D-01 7.12D-01 5.78D-01 E= -1752.93479665074 Delta-E= -0.000000082519 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.93479665074 IErMin=10 ErrMin= 5.17D-06 ErrMax= 5.17D-06 EMaxC= 1.00D+00 BMatC= 6.35D-09 BMatP= 8.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-04 0.213D-07-0.217D-02-0.114D-02-0.604D-04 0.906D-02 Coeff-Com: 0.448D-01 0.122D+00 0.258D+00 0.569D+00 Coeff: 0.395D-04 0.213D-07-0.217D-02-0.114D-02-0.604D-04 0.906D-02 Coeff: 0.448D-01 0.122D+00 0.258D+00 0.569D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.32D-05 DE=-8.25D-08 OVMax= 3.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 9.97D-01 7.92D-05 1.01D+00 4.10D-01 5.23D-01 CP: 6.12D-01 7.12D-01 7.16D-01 6.20D-01 6.19D-01 E= -1752.93479665834 Delta-E= -0.000000007597 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.93479665834 IErMin=11 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D+00 BMatC= 6.85D-10 BMatP= 6.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.519D-07-0.592D-03-0.313D-03-0.614D-03 0.590D-03 Coeff-Com: 0.733D-02 0.227D-01 0.799D-01 0.301D+00 0.590D+00 Coeff: 0.151D-04-0.519D-07-0.592D-03-0.313D-03-0.614D-03 0.590D-03 Coeff: 0.733D-02 0.227D-01 0.799D-01 0.301D+00 0.590D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=8.90D-06 DE=-7.60D-09 OVMax= 1.07D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 9.97D-01 7.92D-05 1.01D+00 4.10D-01 5.23D-01 CP: 6.12D-01 7.12D-01 7.17D-01 6.27D-01 6.86D-01 CP: 5.96D-01 E= -1752.93479665905 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.93479665905 IErMin=12 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D+00 BMatC= 2.13D-10 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-05-0.963D-08-0.303D-04-0.119D-04-0.421D-03-0.115D-02 Coeff-Com: -0.272D-02-0.662D-02 0.825D-02 0.108D+00 0.400D+00 0.495D+00 Coeff: 0.414D-05-0.963D-08-0.303D-04-0.119D-04-0.421D-03-0.115D-02 Coeff: -0.272D-02-0.662D-02 0.825D-02 0.108D+00 0.400D+00 0.495D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=1.93D-06 DE=-7.15D-10 OVMax= 4.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 9.97D-01 7.92D-05 1.01D+00 4.10D-01 5.23D-01 CP: 6.12D-01 7.12D-01 7.18D-01 6.32D-01 6.99D-01 CP: 7.16D-01 6.15D-01 E= -1752.93479665918 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.93479665918 IErMin=13 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D+00 BMatC= 1.21D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.871D-06 0.839D-08 0.368D-04 0.241D-04-0.168D-03-0.652D-03 Coeff-Com: -0.201D-02-0.561D-02-0.249D-02 0.330D-01 0.170D+00 0.263D+00 Coeff-Com: 0.545D+00 Coeff: 0.871D-06 0.839D-08 0.368D-04 0.241D-04-0.168D-03-0.652D-03 Coeff: -0.201D-02-0.561D-02-0.249D-02 0.330D-01 0.170D+00 0.263D+00 Coeff: 0.545D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.80D-06 DE=-1.24D-10 OVMax= 1.12D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.03D-09 CP: 9.97D-01 7.92D-05 1.01D+00 4.10D-01 5.23D-01 CP: 6.12D-01 7.13D-01 7.18D-01 6.32D-01 7.03D-01 CP: 7.32D-01 6.37D-01 6.13D-01 E= -1752.93479665910 Delta-E= 0.000000000072 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1752.93479665918 IErMin=14 ErrMin= 4.39D-08 ErrMax= 4.39D-08 EMaxC= 1.00D+00 BMatC= 1.46D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-07 0.140D-09 0.258D-04 0.156D-04-0.433D-04-0.248D-03 Coeff-Com: -0.816D-03-0.248D-02-0.249D-02 0.540D-02 0.458D-01 0.813D-01 Coeff-Com: 0.296D+00 0.578D+00 Coeff: -0.315D-07 0.140D-09 0.258D-04 0.156D-04-0.433D-04-0.248D-03 Coeff: -0.816D-03-0.248D-02-0.249D-02 0.540D-02 0.458D-01 0.813D-01 Coeff: 0.296D+00 0.578D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=4.23D-07 DE= 7.19D-11 OVMax= 3.50D-07 SCF Done: E(RB+HF-LYP) = -1752.93479666 A.U. after 14 cycles Convg = 0.4674D-08 -V/T = 2.1408 S**2 = 0.0000 KE= 1.536578873134D+03 PE=-7.826254827610D+03 EE= 2.641773716449D+03 Leave Link 502 at Sun Feb 17 00:30:16 2008, MaxMem= 222822400 cpu: 927.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4053 LenP2D= 15063. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 00:30:25 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 00:30:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 00:35:15 2008, MaxMem= 222822400 cpu: 286.0 (Enter D:\g03w\l716.exe) Dipole = 4.60255178D-01 5.39229093D-01 9.70725585D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.041625235 0.004834761 0.000139898 2 6 0.028061719 -0.002290399 -0.000203841 3 7 0.005481614 0.000977040 0.000002849 4 6 0.006600559 -0.010800317 -0.000002054 5 16 -0.014948731 0.012879685 -0.000029948 6 16 0.018851464 0.003828743 -0.000033323 7 80 0.004702660 -0.008014033 0.000002178 8 80 -0.005999162 -0.009546056 0.000076181 9 6 0.003132325 -0.002235702 -0.000029557 10 6 0.003472712 0.003509396 -0.000037555 11 6 -0.002806863 0.003460824 0.000010934 12 6 -0.012854967 0.007530955 0.000085167 13 6 -0.002598787 -0.001036077 0.000013086 14 6 -0.000771232 -0.004798591 0.000020060 15 6 0.002711214 -0.004181316 0.000352615 16 6 0.002957230 0.001469593 0.000128195 17 6 0.010277335 0.012095426 0.000070700 18 6 0.000692532 0.003321477 -0.000095637 19 6 -0.004882065 0.001388204 -0.000320934 20 6 -0.002327285 -0.003036847 -0.000052818 21 1 0.004902857 -0.002861516 -0.000039533 22 1 0.004932862 0.002602425 -0.000047633 23 1 0.000437842 0.005506116 -0.000019141 24 1 -0.004118855 -0.002877009 0.000057767 25 1 0.000274413 -0.005651538 0.000002311 26 1 0.001963999 -0.005474184 0.000306667 27 1 0.005196998 -0.000797325 0.000274358 28 1 -0.002413385 0.004670470 -0.000286689 29 1 -0.005815006 0.000224517 -0.000322179 30 1 -0.003488760 -0.004698722 -0.000022126 ------------------------------------------------------------------- Cartesian Forces: Max 0.041625235 RMS 0.007206366 Leave Link 716 at Sun Feb 17 00:35:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057545147 RMS 0.008602065 Search for a local minimum. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00292 Eigenvalues --- 0.00349 0.00460 0.00478 0.00478 0.00480 Eigenvalues --- 0.00480 0.00481 0.00482 0.00483 0.00484 Eigenvalues --- 0.00532 0.00533 0.00562 0.00597 0.00608 Eigenvalues --- 0.00627 0.00629 0.00632 0.00721 0.00725 Eigenvalues --- 0.07063 0.08717 0.12385 0.13159 0.15607 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16057 Eigenvalues --- 0.17156 0.17750 0.19772 0.21992 0.22000 Eigenvalues --- 0.22000 0.22000 0.23260 0.23450 0.23596 Eigenvalues --- 0.24964 0.24987 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25007 0.27707 0.28874 Eigenvalues --- 0.28875 0.29181 0.29190 0.29197 0.29203 Eigenvalues --- 0.29217 0.29365 0.29405 0.29594 0.29742 Eigenvalues --- 0.29769 0.29793 0.29885 0.30180 0.30222 Eigenvalues --- 0.30230 0.30964 0.31680 0.32063 0.32083 Eigenvalues --- 0.34426 0.34905 0.63662 0.843701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51519648D-02. Quartic linear search produced a step of 0.00460. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.20847717 RMS(Int)= 0.00252661 Iteration 2 RMS(Cart)= 0.00704467 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00003465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54833 -0.02636 -0.00026 -0.05203 -0.05229 2.49603 R2 2.54044 0.00913 -0.00056 -0.03548 -0.03609 2.50435 R3 4.87590 0.01127 0.00018 0.06482 0.06489 4.94079 R4 2.22489 -0.00310 -0.00014 -0.00569 -0.00584 2.21905 R5 3.38431 -0.01684 -0.00038 -0.06156 -0.06187 3.32245 R6 3.35708 -0.00530 -0.00057 -0.05553 -0.05610 3.30098 R7 4.71226 -0.00789 0.00002 -0.01994 -0.01984 4.69242 R8 4.70745 0.00308 -0.00011 -0.00041 -0.00052 4.70693 R9 3.94353 0.00693 0.00015 0.02845 0.02860 3.97213 R10 3.95194 0.00676 0.00010 0.02444 0.02454 3.97648 R11 2.65833 -0.01021 -0.00023 -0.02823 -0.02845 2.62988 R12 2.65783 -0.00966 -0.00023 -0.02794 -0.02816 2.62967 R13 2.06958 -0.00568 -0.00011 -0.01636 -0.01647 2.05311 R14 2.65959 -0.00918 -0.00024 -0.02781 -0.02805 2.63154 R15 2.06956 -0.00557 -0.00011 -0.01627 -0.01638 2.05317 R16 2.66762 -0.00751 -0.00018 -0.02166 -0.02185 2.64577 R17 2.06835 -0.00551 -0.00010 -0.01460 -0.01470 2.05365 R18 2.66775 -0.00926 -0.00016 -0.02205 -0.02222 2.64554 R19 2.65942 -0.00934 -0.00024 -0.02826 -0.02850 2.63092 R20 2.06681 -0.00501 -0.00009 -0.01360 -0.01369 2.05312 R21 2.06971 -0.00565 -0.00011 -0.01637 -0.01648 2.05323 R22 2.66044 -0.00986 -0.00023 -0.02842 -0.02865 2.63179 R23 2.65775 -0.00999 -0.00023 -0.02833 -0.02855 2.62920 R24 2.06979 -0.00581 -0.00011 -0.01653 -0.01664 2.05315 R25 2.66885 -0.00828 -0.00017 -0.02130 -0.02147 2.64738 R26 2.06864 -0.00526 -0.00010 -0.01446 -0.01456 2.05408 R27 2.66874 -0.00837 -0.00017 -0.02134 -0.02151 2.64722 R28 2.65994 -0.00986 -0.00023 -0.02849 -0.02872 2.63122 R29 2.06779 -0.00526 -0.00010 -0.01446 -0.01456 2.05323 R30 2.65816 -0.00988 -0.00023 -0.02826 -0.02848 2.62968 R31 2.06995 -0.00581 -0.00011 -0.01645 -0.01656 2.05339 R32 2.06983 -0.00585 -0.00011 -0.01646 -0.01657 2.05325 A1 2.01732 0.03307 -0.00005 0.05952 0.05956 2.07688 A2 2.61121 -0.03017 0.00010 -0.04524 -0.04505 2.56616 A3 1.65460 -0.00290 -0.00004 -0.01427 -0.01450 1.64010 A4 2.00152 -0.00242 0.00019 0.01420 0.01439 2.01590 A5 2.23367 0.03847 -0.00031 0.04094 0.04063 2.27430 A6 2.04800 -0.03605 0.00012 -0.05514 -0.05502 1.99298 A7 1.52824 0.00867 -0.00001 0.02110 0.02137 1.54961 A8 1.88666 0.05755 -0.00038 0.07105 0.07067 1.95733 A9 1.09881 -0.00336 -0.00014 -0.02103 -0.02126 1.07755 A10 2.05399 0.00295 0.00003 0.00878 0.00881 2.06280 A11 2.82182 0.00482 0.00018 0.02391 0.02409 2.84591 A12 2.09274 -0.00012 0.00001 0.00045 0.00048 2.09321 A13 2.09507 0.00003 0.00000 -0.00019 -0.00020 2.09487 A14 2.09538 0.00008 -0.00001 -0.00026 -0.00027 2.09510 A15 2.09500 0.00036 0.00002 0.00215 0.00217 2.09718 A16 2.09584 0.00005 0.00001 0.00072 0.00072 2.09655 A17 2.09235 -0.00041 -0.00002 -0.00287 -0.00289 2.08945 A18 2.10073 -0.00028 -0.00003 -0.00283 -0.00286 2.09787 A19 2.07365 0.00047 0.00001 0.00236 0.00238 2.07603 A20 2.10881 -0.00019 0.00001 0.00047 0.00048 2.10929 A21 2.09221 0.00326 -0.00002 0.00284 0.00282 2.09503 A22 2.10897 -0.00289 0.00001 -0.00352 -0.00350 2.10547 A23 2.08201 -0.00037 0.00001 0.00068 0.00067 2.08268 A24 2.09960 -0.00025 -0.00002 -0.00208 -0.00210 2.09750 A25 2.09841 -0.00027 0.00003 0.00206 0.00209 2.10050 A26 2.08518 0.00052 -0.00001 0.00002 0.00001 2.08519 A27 2.09628 0.00066 0.00001 0.00162 0.00164 2.09792 A28 2.09525 -0.00003 0.00001 0.00086 0.00086 2.09611 A29 2.09165 -0.00063 -0.00001 -0.00248 -0.00250 2.08915 A30 2.09479 0.00052 0.00001 0.00213 0.00215 2.09694 A31 2.09286 -0.00067 -0.00002 -0.00293 -0.00295 2.08991 A32 2.09554 0.00014 0.00000 0.00080 0.00080 2.09634 A33 2.10414 -0.00054 -0.00001 -0.00207 -0.00209 2.10205 A34 2.07491 0.00038 0.00001 0.00136 0.00137 2.07628 A35 2.10414 0.00015 0.00000 0.00071 0.00072 2.10485 A36 2.08055 -0.00011 0.00000 -0.00041 -0.00040 2.08014 A37 2.12652 0.00007 0.00001 0.00072 0.00074 2.12726 A38 2.07612 0.00004 -0.00001 -0.00031 -0.00034 2.07578 A39 2.10403 -0.00061 -0.00001 -0.00197 -0.00199 2.10205 A40 2.10519 0.00005 0.00000 0.00003 0.00004 2.10523 A41 2.07396 0.00056 0.00001 0.00194 0.00195 2.07591 A42 2.09505 0.00059 0.00001 0.00206 0.00208 2.09713 A43 2.09358 -0.00074 -0.00001 -0.00297 -0.00299 2.09060 A44 2.09455 0.00015 0.00000 0.00091 0.00091 2.09546 A45 2.09224 -0.00001 0.00001 0.00016 0.00018 2.09242 A46 2.09558 -0.00001 0.00000 -0.00011 -0.00012 2.09546 A47 2.09537 0.00002 0.00000 -0.00005 -0.00006 2.09530 A48 3.23906 0.01029 -0.00014 0.00593 0.00579 3.24485 A49 3.14321 -0.00002 0.00000 -0.00007 -0.00007 3.14314 A50 3.14130 0.00010 0.00000 0.00011 0.00009 3.14139 D1 -3.13875 0.00031 0.00000 -0.00034 -0.00041 -3.13916 D2 0.00304 0.00025 0.00000 -0.00001 -0.00006 0.00299 D3 -0.00518 -0.00003 0.00000 0.00001 0.00002 -0.00516 D4 3.13661 -0.00009 0.00000 0.00034 0.00038 3.13699 D5 3.13108 0.00038 0.00000 0.00210 0.00205 3.13313 D6 -0.01022 0.00028 0.00000 0.00199 0.00196 -0.00826 D7 0.00379 0.00002 0.00000 -0.00004 -0.00005 0.00374 D8 -3.13750 -0.00008 0.00000 -0.00015 -0.00014 -3.13765 D9 0.00534 0.00006 0.00000 0.00008 0.00008 0.00542 D10 -3.13642 0.00011 0.00000 -0.00020 -0.00021 -3.13664 D11 -0.00495 -0.00011 0.00001 -0.00145 -0.00144 -0.00640 D12 3.13684 -0.00016 0.00001 -0.00112 -0.00110 3.13574 D13 -0.00284 -0.00004 0.00000 0.00002 0.00003 -0.00281 D14 -0.06142 -0.00006 0.00001 0.00039 0.00040 -0.06102 D15 3.07793 -0.00002 0.00000 0.00014 0.00014 3.07807 D16 -3.13091 -0.00007 0.00000 -0.00095 -0.00095 -3.13186 D17 -0.05860 0.00005 0.00000 0.00023 0.00022 -0.05838 D18 3.08049 0.00005 0.00000 0.00038 0.00038 3.08087 D19 -0.00431 -0.00003 0.00000 -0.00042 -0.00042 -0.00473 D20 3.13585 -0.00003 0.00000 -0.00028 -0.00028 3.13557 D21 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00013 D22 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D23 -3.14141 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D24 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D25 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D26 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D27 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D28 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D29 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D30 3.14139 0.00000 0.00000 0.00007 0.00007 3.14146 D31 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D32 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D33 3.14022 0.00000 0.00000 0.00012 0.00012 3.14034 D34 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D35 -0.00132 0.00000 0.00000 0.00007 0.00007 -0.00125 D36 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D37 -3.14009 -0.00001 0.00000 -0.00014 -0.00014 -3.14023 D38 0.00157 -0.00001 0.00000 -0.00019 -0.00019 0.00138 D39 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D40 -3.14144 -0.00001 0.00000 -0.00005 -0.00005 -3.14150 D41 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D42 3.14138 0.00000 0.00000 0.00002 0.00003 3.14141 D43 3.14145 0.00000 0.00000 0.00005 0.00005 3.14150 D44 -0.00028 0.00001 0.00000 0.00008 0.00008 -0.00020 D45 -0.00113 0.00001 0.00000 0.00028 0.00028 -0.00085 D46 3.13931 0.00002 0.00000 0.00037 0.00037 3.13968 D47 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D48 -0.00125 0.00001 0.00000 0.00011 0.00011 -0.00114 D49 0.00105 -0.00002 0.00000 -0.00028 -0.00028 0.00077 D50 -3.14071 -0.00001 0.00000 -0.00017 -0.00017 -3.14088 D51 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D52 -0.00015 0.00001 0.00000 0.00008 0.00009 -0.00007 D53 3.13939 0.00000 0.00000 0.00007 0.00007 3.13946 D54 0.00022 0.00000 0.00000 -0.00009 -0.00009 0.00014 D55 -0.00103 -0.00001 0.00000 -0.00003 -0.00003 -0.00105 D56 -3.14019 -0.00001 0.00000 -0.00018 -0.00018 -3.14037 D57 -3.13834 -0.00001 0.00000 -0.00026 -0.00026 -3.13861 D58 0.00315 -0.00001 0.00000 -0.00017 -0.00017 0.00298 D59 0.00075 -0.00001 0.00000 -0.00010 -0.00010 0.00065 D60 -3.14094 -0.00001 0.00000 -0.00001 -0.00001 -3.14095 D61 -0.00083 0.00001 0.00000 0.00010 0.00010 -0.00073 D62 3.14101 0.00000 0.00000 0.00007 0.00007 3.14108 D63 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D64 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D65 -0.00008 0.00001 0.00000 0.00009 0.00009 0.00001 D66 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D67 3.14127 0.00001 0.00000 0.00012 0.00012 3.14138 D68 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.057545 0.000450 NO RMS Force 0.008602 0.000300 NO Maximum Displacement 0.643565 0.001800 NO RMS Displacement 0.204695 0.001200 NO Predicted change in Energy=-1.464459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 00:35:19 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.708467 0.057429 -0.013887 2 6 0 -0.213203 1.003550 -0.016958 3 7 0 -0.941531 1.924654 -0.021161 4 6 0 0.326461 -1.211537 -0.005404 5 16 0 1.627757 -2.393785 0.001892 6 16 0 -1.274796 -1.909584 -0.000963 7 80 0 3.258197 -0.520934 0.002433 8 80 0 -3.057465 -0.169994 0.001794 9 6 0 -7.416272 2.068871 0.027429 10 6 0 -7.344303 0.679064 0.030308 11 6 0 -6.105727 0.042618 0.022417 12 6 0 -4.926338 0.797034 0.011397 13 6 0 -5.006356 2.194701 0.008435 14 6 0 -6.247884 2.824640 0.016487 15 6 0 5.052581 3.453547 -0.075130 16 6 0 4.162775 2.382188 -0.076241 17 6 0 4.636394 1.066142 0.003250 18 6 0 6.017589 0.846640 0.083883 19 6 0 6.903618 1.920735 0.085631 20 6 0 6.422421 3.224037 0.006190 21 1 0 -8.383746 2.563188 0.033751 22 1 0 -8.254574 0.085938 0.038802 23 1 0 -6.072492 -1.043615 0.024968 24 1 0 -4.101722 2.796338 -0.000167 25 1 0 -6.300928 3.909864 0.014292 26 1 0 4.672900 4.469628 -0.137298 27 1 0 3.096466 2.583660 -0.138684 28 1 0 6.414850 -0.162745 0.146011 29 1 0 7.972912 1.738228 0.149053 30 1 0 7.115353 4.060938 0.007614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.320844 0.000000 3 N 2.491802 1.174271 0.000000 4 C 1.325245 2.279907 3.382861 0.000000 5 S 2.617975 3.864113 5.025007 1.758162 0.000000 6 S 2.793320 3.100578 3.848747 1.746802 2.942665 7 Hg 2.614554 3.791443 4.859956 3.011987 2.483123 8 Hg 3.772826 3.076912 2.977458 3.540596 5.186189 9 C 8.370125 7.281558 6.476529 8.409047 10.085158 10 C 8.076849 7.138635 6.523008 7.900397 9.483727 11 C 6.814307 5.970492 5.496624 6.553375 8.108222 12 C 5.683192 4.717742 4.141409 5.623748 7.289553 13 C 6.101445 4.939008 4.073893 6.327843 8.066332 14 C 7.486601 6.303559 5.382264 7.714481 9.447639 15 C 5.514408 5.808128 6.186260 6.641090 6.776919 16 C 4.164209 4.588392 5.125067 5.257107 5.407618 17 C 4.055417 4.850043 5.643659 4.874773 4.585083 18 C 5.368351 6.233583 7.042905 6.052520 5.456895 19 C 6.470063 7.176413 7.845877 7.285493 6.815923 20 C 6.532770 6.997329 7.477763 7.538911 7.385712 21 H 9.431301 8.318222 7.469759 9.493039 11.171517 22 H 8.963241 8.093749 7.540893 8.678685 10.188762 23 H 6.869877 6.206763 5.927859 6.401229 7.817758 24 H 5.535316 4.281933 3.278274 5.972595 7.730738 25 H 7.998354 6.745964 5.715369 8.375644 10.129175 26 H 5.932913 5.991843 6.165405 7.154338 7.509907 27 H 3.478500 3.669534 4.093107 4.700448 5.191514 28 H 5.712868 6.731857 7.648629 6.179917 5.283424 29 H 7.458136 8.220693 8.918017 8.197144 7.573386 30 H 7.554914 7.940778 8.335341 8.595824 8.472141 6 7 8 9 10 6 S 0.000000 7 Hg 4.740927 0.000000 8 Hg 2.490801 6.325405 0.000000 9 C 7.317557 10.984171 4.900242 0.000000 10 C 6.598560 10.670228 4.370205 1.391672 0.000000 11 C 5.210521 9.380888 3.055737 2.413142 1.392551 12 C 4.545293 8.289977 2.104262 2.795997 2.420916 13 C 5.547052 8.699284 3.064311 2.413274 2.786329 14 C 6.866205 10.077630 4.375708 1.391560 2.409527 15 C 8.294840 4.361460 8.883064 12.545922 12.704000 16 C 6.927637 3.041804 7.658433 11.583749 11.632920 17 C 6.617940 2.101961 7.792529 12.094330 11.986979 18 C 7.796336 3.080770 9.132190 13.489465 13.363051 19 C 9.031351 4.388367 10.178476 14.320775 14.302030 20 C 9.252096 4.902769 10.069147 13.886839 14.000006 21 H 8.399051 12.043572 5.986700 1.086460 2.151831 22 H 7.259544 11.528812 5.203538 2.152882 1.086492 23 H 4.875291 9.345344 3.139130 3.390180 2.141297 24 H 5.489737 8.072961 3.144774 3.393555 3.872740 25 H 7.689486 10.536080 5.212048 2.152539 3.395137 26 H 8.722844 5.189086 9.016872 12.326348 12.601969 27 H 6.270259 3.112005 6.743384 10.526646 10.614411 28 H 7.886933 3.180153 9.473416 14.010501 13.785367 29 H 9.942291 5.230091 11.195187 15.393216 15.354250 30 H 10.297660 5.989259 11.017579 14.667544 14.849890 11 12 13 14 15 11 C 0.000000 12 C 1.400081 0.000000 13 C 2.416666 1.399958 0.000000 14 C 2.785658 2.420267 1.392220 0.000000 15 C 11.668410 10.326827 10.137746 11.318323 0.000000 16 C 10.532115 9.226720 9.171439 10.420469 1.392683 17 C 10.790789 9.566520 9.708568 11.025424 2.424676 18 C 12.150104 10.944279 11.106320 12.424124 2.784328 19 C 13.144367 11.883437 11.913375 13.182709 2.408670 20 C 12.925795 11.605373 11.475038 12.676602 1.391312 21 H 3.397466 3.882457 3.397526 2.151875 13.466235 22 H 2.149346 3.403464 3.872819 3.395260 13.727132 23 H 1.086744 2.168374 3.409342 3.872238 12.000073 24 H 3.405807 2.162716 1.086464 2.146413 9.178170 25 H 3.872178 3.402825 2.148891 1.086522 11.363027 26 H 11.653443 10.278882 9.944070 11.045051 1.086482 27 H 9.547943 8.220702 8.113487 9.348745 2.141758 28 H 12.522871 11.382523 11.662780 13.010998 3.870691 29 H 14.180945 12.934273 12.988054 14.262850 3.394246 30 H 13.818251 12.476192 12.264529 13.420305 2.151928 16 17 18 19 20 16 C 0.000000 17 C 1.400932 0.000000 18 C 2.413272 1.400851 0.000000 19 C 2.784127 2.424340 1.392383 0.000000 20 C 2.412780 2.801145 2.412870 1.391567 0.000000 21 H 12.548309 13.105957 14.503362 15.300946 14.820933 22 H 12.628403 12.928229 14.292493 15.268905 15.008761 23 H 10.793844 10.914751 12.237100 13.310541 13.203638 24 H 8.275217 8.907764 10.305767 11.040451 10.532832 25 H 10.575021 11.300968 12.693858 13.353717 12.741822 26 H 2.149734 3.406582 3.870807 3.394504 2.152419 27 H 1.086970 2.166652 3.405838 3.870942 3.390139 28 H 3.405573 2.166438 1.086524 2.140895 3.389676 29 H 3.870735 3.406657 2.149991 1.086609 2.152222 30 H 3.397491 3.887680 3.397441 2.152065 1.086535 21 22 23 24 25 21 H 0.000000 22 H 2.480621 0.000000 23 H 4.283807 2.457145 0.000000 24 H 4.288501 4.959231 4.316226 0.000000 25 H 2.480332 4.294153 4.958755 2.465088 0.000000 26 H 13.196203 13.651642 12.078312 8.933795 10.989141 27 H 11.481526 11.623951 9.861729 7.202661 9.491746 28 H 15.047982 14.671924 12.518958 10.925925 13.352697 29 H 16.377854 16.311760 14.318779 12.121825 14.438721 30 H 15.571320 15.875649 14.141287 11.288137 13.417133 26 27 28 29 30 26 H 0.000000 27 H 2.458052 0.000000 28 H 4.957170 4.316881 0.000000 29 H 4.293323 4.957547 2.457898 0.000000 30 H 2.480646 4.284297 4.283614 2.479998 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.729211 -0.069979 -0.017114 2 6 0 -0.193612 0.875022 -0.018191 3 7 0 -0.923061 1.795246 -0.020407 4 6 0 0.348751 -1.339426 -0.011738 5 16 0 1.651485 -2.520101 -0.006894 6 16 0 -1.251656 -2.039432 -0.009381 7 80 0 3.279640 -0.645271 -0.001479 8 80 0 -3.036446 -0.302028 -0.002981 9 6 0 -7.397986 1.931456 0.026787 10 6 0 -7.324323 0.541735 0.026393 11 6 0 -6.084969 -0.093181 0.017327 12 6 0 -4.906498 0.662696 0.008410 13 6 0 -4.988220 2.060268 0.008738 14 6 0 -6.230517 2.688672 0.017949 15 6 0 5.069197 3.331566 -0.069147 16 6 0 4.180698 2.259130 -0.073034 17 6 0 4.655900 0.943477 0.003466 18 6 0 6.037341 0.725469 0.083950 19 6 0 6.922059 1.800635 0.088480 20 6 0 6.439294 3.103535 0.011997 21 1 0 -8.366064 2.424577 0.034021 22 1 0 -8.233872 -0.052519 0.033239 23 1 0 -6.050411 -1.179376 0.017314 24 1 0 -4.084318 2.663025 0.001803 25 1 0 -6.284884 3.773833 0.018311 26 1 0 4.688293 4.347328 -0.129010 27 1 0 3.114161 2.459449 -0.135286 28 1 0 6.435816 -0.283576 0.143793 29 1 0 7.991557 1.619282 0.151756 30 1 0 7.131204 3.941273 0.015589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4437934 0.0520911 0.0466228 Leave Link 202 at Sun Feb 17 00:35:22 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1883.6461994638 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 00:35:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3987 LenP2D= 14894. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266308 NUsed= 275063 NTot= 275079 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 00:35:30 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 00:35:33 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20941.8099091065 Leave Link 401 at Sun Feb 17 00:35:54 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275062 words used for storage of precomputed grid. IEnd= 731523 IEndB= 731523 NGot= 222822400 MDV= 222241840 LenX= 222241840 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.91160707164 DIIS: error= 6.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.91160707164 IErMin= 1 ErrMin= 6.62D-03 ErrMax= 6.62D-03 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.183 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.65D-04 MaxDP=5.48D-02 OVMax= 5.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.64D-04 CP: 9.99D-01 E= -1752.93840512540 Delta-E= -0.026798053765 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.93840512540 IErMin= 2 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 2.32D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: 0.105D+00 0.895D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D+00 0.897D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=2.94D-02 DE=-2.68D-02 OVMax= 4.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.70D-04 CP: 9.98D-01 9.11D-01 E= -1752.93009460553 Delta-E= 0.008310519869 Rises=F Damp=F DIIS: error= 6.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.93840512540 IErMin= 2 ErrMin= 2.58D-03 ErrMax= 6.33D-03 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 2.67D-03 IDIUse=3 WtCom= 1.12D-01 WtEn= 8.88D-01 Coeff-Com: -0.273D-01 0.694D+00 0.333D+00 Coeff-En: 0.000D+00 0.749D+00 0.251D+00 Coeff: -0.304D-02 0.743D+00 0.260D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.73D-02 DE= 8.31D-03 OVMax= 2.63D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.82D-05 CP: 9.98D-01 9.88D-01 4.70D-01 E= -1752.94060710145 Delta-E= -0.010512495911 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94060710145 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 2.67D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.191D-01 0.359D+00 0.657D-01 0.595D+00 Coeff-En: 0.000D+00 0.166D+00 0.000D+00 0.834D+00 Coeff: -0.189D-01 0.357D+00 0.650D-01 0.597D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=3.92D-03 DE=-1.05D-02 OVMax= 6.85D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 9.99D-01 1.02D+00 3.29D-01 5.95D-01 E= -1752.94103501079 Delta-E= -0.000427909345 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94103501079 IErMin= 5 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 4.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.768D-02 0.124D+00 0.192D-02 0.349D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.766D-02 0.123D+00 0.191D-02 0.348D+00 0.534D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.01D-03 DE=-4.28D-04 OVMax= 1.38D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.99D-01 1.02D+00 3.44D-01 6.76D-01 6.40D-01 E= -1752.94105379890 Delta-E= -0.000018788112 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94105379890 IErMin= 6 ErrMin= 7.63D-05 ErrMax= 7.63D-05 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.179D-01-0.916D-02 0.122D+00 0.326D+00 0.546D+00 Coeff: -0.153D-02 0.179D-01-0.916D-02 0.122D+00 0.326D+00 0.546D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=3.11D-04 DE=-1.88D-05 OVMax= 5.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 9.99D-01 1.02D+00 3.45D-01 6.85D-01 7.13D-01 CP: 5.20D-01 E= -1752.94105685365 Delta-E= -0.000003054746 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94105685365 IErMin= 7 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03-0.235D-02-0.564D-02 0.349D-01 0.125D+00 0.297D+00 Coeff-Com: 0.551D+00 Coeff: -0.161D-03-0.235D-02-0.564D-02 0.349D-01 0.125D+00 0.297D+00 Coeff: 0.551D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.13D-04 DE=-3.05D-06 OVMax= 1.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 9.99D-01 1.02D+00 3.45D-01 6.90D-01 7.17D-01 CP: 6.16D-01 6.02D-01 E= -1752.94105705946 Delta-E= -0.000000205814 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94105705946 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.470D-02-0.285D-02 0.654D-02 0.403D-01 0.128D+00 Coeff-Com: 0.366D+00 0.466D+00 Coeff: 0.120D-03-0.470D-02-0.285D-02 0.654D-02 0.403D-01 0.128D+00 Coeff: 0.366D+00 0.466D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=3.92D-05 DE=-2.06D-07 OVMax= 7.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 9.99D-01 1.02D+00 3.45D-01 6.90D-01 7.21D-01 CP: 6.11D-01 6.95D-01 4.95D-01 E= -1752.94105711944 Delta-E= -0.000000059983 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94105711944 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-04-0.207D-02-0.968D-03 0.347D-03 0.876D-02 0.359D-01 Coeff-Com: 0.117D+00 0.223D+00 0.619D+00 Coeff: 0.742D-04-0.207D-02-0.968D-03 0.347D-03 0.876D-02 0.359D-01 Coeff: 0.117D+00 0.223D+00 0.619D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.16D-05 DE=-6.00D-08 OVMax= 1.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 9.99D-01 1.02D+00 3.45D-01 6.90D-01 7.21D-01 CP: 6.12D-01 6.96D-01 5.49D-01 6.89D-01 E= -1752.94105712137 Delta-E= -0.000000001926 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94105712137 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-04-0.441D-03-0.152D-03-0.500D-03-0.304D-03 0.295D-02 Coeff-Com: 0.111D-01 0.606D-01 0.363D+00 0.564D+00 Coeff: 0.225D-04-0.441D-03-0.152D-03-0.500D-03-0.304D-03 0.295D-02 Coeff: 0.111D-01 0.606D-01 0.363D+00 0.564D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=4.58D-06 DE=-1.93D-09 OVMax= 9.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 9.99D-01 1.02D+00 3.45D-01 6.90D-01 7.21D-01 CP: 6.13D-01 6.95D-01 5.50D-01 7.75D-01 5.69D-01 E= -1752.94105712192 Delta-E= -0.000000000547 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94105712192 IErMin=11 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 7.15D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-05-0.423D-04 0.145D-04-0.311D-03-0.102D-02-0.183D-02 Coeff-Com: -0.631D-02 0.117D-01 0.149D+00 0.352D+00 0.497D+00 Coeff: 0.522D-05-0.423D-04 0.145D-04-0.311D-03-0.102D-02-0.183D-02 Coeff: -0.631D-02 0.117D-01 0.149D+00 0.352D+00 0.497D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=1.46D-06 DE=-5.47D-10 OVMax= 2.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 9.99D-01 1.02D+00 3.45D-01 6.90D-01 7.21D-01 CP: 6.13D-01 6.94D-01 5.52D-01 7.82D-01 6.42D-01 CP: 5.66D-01 E= -1752.94105712204 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94105712204 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 7.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-06 0.189D-04 0.254D-04-0.129D-03-0.539D-03-0.127D-02 Coeff-Com: -0.472D-02-0.145D-03 0.430D-01 0.142D+00 0.289D+00 0.532D+00 Coeff: 0.844D-06 0.189D-04 0.254D-04-0.129D-03-0.539D-03-0.127D-02 Coeff: -0.472D-02-0.145D-03 0.430D-01 0.142D+00 0.289D+00 0.532D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=6.75D-07 DE=-1.21D-10 OVMax= 7.52D-07 SCF Done: E(RB+HF-LYP) = -1752.94105712 A.U. after 12 cycles Convg = 0.9428D-08 -V/T = 2.1403 S**2 = 0.0000 KE= 1.537196674752D+03 PE=-7.804209552220D+03 EE= 2.630425620882D+03 Leave Link 502 at Sun Feb 17 00:48:50 2008, MaxMem= 222822400 cpu: 774.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3987 LenP2D= 14894. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 00:48:59 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 00:49:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 00:53:42 2008, MaxMem= 222822400 cpu: 279.0 (Enter D:\g03w\l716.exe) Dipole = 3.35927775D-02 2.78436619D-01 1.33148407D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.016671998 0.001677929 0.000085675 2 6 0.003915830 0.006693592 -0.000157109 3 7 -0.005250160 -0.001274798 0.000063859 4 6 0.007380994 -0.009623361 0.000009873 5 16 -0.001202698 0.001321143 0.000011684 6 16 0.000482499 0.002312736 -0.000004487 7 80 0.005328245 -0.003667591 -0.000004648 8 80 0.004057046 -0.002452196 -0.000025835 9 6 -0.004009033 0.001786281 0.000024037 10 6 -0.003551849 -0.001262471 0.000026800 11 6 0.002178081 -0.004315720 -0.000011678 12 6 -0.000113596 0.002788520 0.000004564 13 6 0.005762227 0.000306109 -0.000050737 14 6 -0.000846853 0.003781700 -0.000002250 15 6 -0.000786049 0.003644440 -0.000162244 16 6 -0.004745844 -0.001396508 -0.000163911 17 6 0.002098418 0.000930554 0.000055929 18 6 -0.000486163 -0.004741099 0.000148595 19 6 0.003725300 -0.000094904 0.000190731 20 6 0.002873193 0.003491076 -0.000029062 21 1 -0.000324058 0.000124411 0.000001397 22 1 -0.000285053 -0.000374310 0.000003614 23 1 0.000157719 -0.000055737 -0.000000631 24 1 0.000165035 0.000015849 0.000005503 25 1 0.000166280 0.000393133 -0.000008259 26 1 -0.000344092 0.000307603 -0.000021548 27 1 -0.000097587 -0.000058745 -0.000023866 28 1 -0.000119982 -0.000199400 0.000004268 29 1 0.000351486 -0.000290753 0.000034250 30 1 0.000192662 0.000232515 -0.000004514 ------------------------------------------------------------------- Cartesian Forces: Max 0.016671998 RMS 0.002991144 Leave Link 716 at Sun Feb 17 00:53:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025278576 RMS 0.003435713 Search for a local minimum. Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 6 Trust test= 4.27D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00303 Eigenvalues --- 0.00348 0.00469 0.00478 0.00478 0.00480 Eigenvalues --- 0.00480 0.00481 0.00482 0.00483 0.00484 Eigenvalues --- 0.00532 0.00533 0.00562 0.00597 0.00608 Eigenvalues --- 0.00627 0.00629 0.00632 0.00721 0.00725 Eigenvalues --- 0.06965 0.08671 0.12342 0.13275 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16889 Eigenvalues --- 0.17294 0.19635 0.19758 0.21991 0.22000 Eigenvalues --- 0.22000 0.22001 0.23142 0.23447 0.23535 Eigenvalues --- 0.24956 0.24983 0.24990 0.25000 0.25000 Eigenvalues --- 0.25000 0.25007 0.25049 0.28852 0.28854 Eigenvalues --- 0.29140 0.29181 0.29191 0.29197 0.29204 Eigenvalues --- 0.29218 0.29384 0.29582 0.29733 0.29764 Eigenvalues --- 0.29777 0.29800 0.30179 0.30222 0.30230 Eigenvalues --- 0.30954 0.31674 0.32061 0.32079 0.33274 Eigenvalues --- 0.34599 0.47470 0.68070 1.260831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19321962D-03. Quartic linear search produced a step of -0.22036. Iteration 1 RMS(Cart)= 0.09160143 RMS(Int)= 0.00085630 Iteration 2 RMS(Cart)= 0.00520213 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49603 0.00481 0.01152 -0.00892 0.00260 2.49863 R2 2.50435 0.00077 0.00795 0.01078 0.01878 2.52313 R3 4.94079 0.00784 -0.01430 0.09541 0.08116 5.02195 R4 2.21905 0.00226 0.00129 -0.00161 -0.00033 2.21872 R5 3.32245 -0.00216 0.01363 -0.01857 -0.00496 3.31749 R6 3.30098 -0.00472 0.01236 -0.01789 -0.00553 3.29545 R7 4.69242 0.00139 0.00437 0.00047 0.00479 4.69721 R8 4.70693 -0.00192 0.00011 -0.00477 -0.00466 4.70228 R9 3.97213 0.00315 -0.00630 0.02070 0.01440 3.98653 R10 3.97648 0.00207 -0.00541 0.01675 0.01134 3.98782 R11 2.62988 0.00420 0.00627 0.00180 0.00807 2.63795 R12 2.62967 0.00456 0.00621 0.00323 0.00943 2.63910 R13 2.05311 0.00034 0.00363 -0.00388 -0.00025 2.05286 R14 2.63154 0.00491 0.00618 0.00455 0.01073 2.64227 R15 2.05317 0.00045 0.00361 -0.00350 0.00011 2.05328 R16 2.64577 0.00257 0.00482 -0.00026 0.00455 2.65032 R17 2.05365 0.00006 0.00324 -0.00448 -0.00124 2.05241 R18 2.64554 0.00212 0.00490 -0.00288 0.00201 2.64755 R19 2.63092 0.00499 0.00628 0.00463 0.01091 2.64183 R20 2.05312 0.00014 0.00302 -0.00390 -0.00089 2.05223 R21 2.05323 0.00038 0.00363 -0.00375 -0.00012 2.05311 R22 2.63179 0.00473 0.00631 0.00350 0.00981 2.64160 R23 2.62920 0.00441 0.00629 0.00257 0.00886 2.63806 R24 2.05315 0.00041 0.00367 -0.00381 -0.00014 2.05301 R25 2.64738 0.00243 0.00473 -0.00133 0.00340 2.65078 R26 2.05408 0.00009 0.00321 -0.00421 -0.00100 2.05307 R27 2.64722 0.00229 0.00474 -0.00175 0.00299 2.65022 R28 2.63122 0.00473 0.00633 0.00350 0.00983 2.64105 R29 2.05323 0.00014 0.00321 -0.00406 -0.00086 2.05238 R30 2.62968 0.00444 0.00628 0.00275 0.00902 2.63870 R31 2.05339 0.00040 0.00365 -0.00386 -0.00021 2.05318 R32 2.05325 0.00030 0.00365 -0.00415 -0.00050 2.05276 A1 2.07688 0.00054 -0.01313 0.03761 0.02443 2.10131 A2 2.56616 0.00439 0.00993 -0.01389 -0.00402 2.56214 A3 1.64010 -0.00493 0.00319 -0.02375 -0.02043 1.61967 A4 2.01590 0.00556 -0.00317 0.01482 0.01169 2.02760 A5 2.27430 -0.01744 -0.00895 -0.01349 -0.02246 2.25184 A6 1.99298 0.01188 0.01212 -0.00134 0.01077 2.00375 A7 1.54961 -0.00115 -0.00471 0.01817 0.01332 1.56293 A8 1.95733 -0.02528 -0.01557 -0.01685 -0.03243 1.92490 A9 1.07755 0.00052 0.00468 -0.00923 -0.00457 1.07298 A10 2.06280 0.00299 -0.00194 0.01167 0.00973 2.07253 A11 2.84591 0.01191 -0.00531 0.03998 0.03468 2.88058 A12 2.09321 -0.00046 -0.00010 -0.00148 -0.00159 2.09163 A13 2.09487 0.00019 0.00004 0.00048 0.00053 2.09539 A14 2.09510 0.00027 0.00006 0.00100 0.00106 2.09617 A15 2.09718 -0.00004 -0.00048 0.00028 -0.00020 2.09698 A16 2.09655 0.00018 -0.00016 0.00072 0.00057 2.09712 A17 2.08945 -0.00015 0.00064 -0.00100 -0.00037 2.08909 A18 2.09787 -0.00040 0.00063 -0.00138 -0.00075 2.09712 A19 2.07603 0.00036 -0.00052 0.00189 0.00136 2.07739 A20 2.10929 0.00004 -0.00011 -0.00051 -0.00061 2.10867 A21 2.09503 0.00036 -0.00062 0.00471 0.00409 2.09912 A22 2.10547 -0.00171 0.00077 -0.00817 -0.00740 2.09807 A23 2.08268 0.00135 -0.00015 0.00346 0.00331 2.08599 A24 2.09750 -0.00050 0.00046 -0.00188 -0.00141 2.09609 A25 2.10050 0.00017 -0.00046 -0.00039 -0.00085 2.09964 A26 2.08519 0.00033 0.00000 0.00227 0.00227 2.08745 A27 2.09792 0.00005 -0.00036 0.00100 0.00064 2.09856 A28 2.09611 0.00016 -0.00019 0.00061 0.00042 2.09653 A29 2.08915 -0.00021 0.00055 -0.00161 -0.00106 2.08809 A30 2.09694 0.00001 -0.00047 0.00063 0.00016 2.09710 A31 2.08991 -0.00022 0.00065 -0.00174 -0.00109 2.08881 A32 2.09634 0.00022 -0.00018 0.00111 0.00093 2.09727 A33 2.10205 -0.00032 0.00046 -0.00155 -0.00109 2.10096 A34 2.07628 0.00023 -0.00030 0.00129 0.00099 2.07727 A35 2.10485 0.00008 -0.00016 0.00026 0.00011 2.10496 A36 2.08014 -0.00063 0.00009 -0.00191 -0.00183 2.07832 A37 2.12726 -0.00051 -0.00016 -0.00147 -0.00163 2.12563 A38 2.07578 0.00114 0.00007 0.00338 0.00346 2.07924 A39 2.10205 -0.00030 0.00044 -0.00160 -0.00116 2.10089 A40 2.10523 -0.00004 -0.00001 -0.00039 -0.00040 2.10483 A41 2.07591 0.00034 -0.00043 0.00198 0.00155 2.07746 A42 2.09713 0.00001 -0.00046 0.00073 0.00027 2.09740 A43 2.09060 -0.00023 0.00066 -0.00190 -0.00124 2.08936 A44 2.09546 0.00022 -0.00020 0.00117 0.00097 2.09643 A45 2.09242 -0.00054 -0.00004 -0.00160 -0.00164 2.09078 A46 2.09546 0.00027 0.00003 0.00076 0.00079 2.09624 A47 2.09530 0.00027 0.00001 0.00084 0.00085 2.09616 A48 3.24485 -0.01090 -0.00128 -0.02116 -0.02244 3.22241 A49 3.14314 -0.00005 0.00002 -0.00016 -0.00014 3.14300 A50 3.14139 -0.00004 -0.00002 -0.00005 -0.00005 3.14134 D1 -3.13916 -0.00002 0.00009 0.00375 0.00388 -3.13528 D2 0.00299 -0.00002 0.00001 0.00188 0.00192 0.00491 D3 -0.00516 0.00002 0.00000 0.00216 0.00214 -0.00301 D4 3.13699 0.00003 -0.00008 0.00029 0.00019 3.13717 D5 3.13313 -0.00003 -0.00045 -0.00364 -0.00406 3.12907 D6 -0.00826 0.00001 -0.00043 -0.00359 -0.00401 -0.01226 D7 0.00374 -0.00003 0.00001 -0.00160 -0.00157 0.00217 D8 -3.13765 0.00001 0.00003 -0.00155 -0.00151 -3.13916 D9 0.00542 -0.00002 -0.00002 -0.00216 -0.00220 0.00322 D10 -3.13664 -0.00003 0.00005 -0.00060 -0.00054 -3.13717 D11 -0.00640 0.00010 0.00032 0.01954 0.01986 0.01346 D12 3.13574 0.00011 0.00024 0.01768 0.01792 -3.12952 D13 -0.00281 0.00002 -0.00001 0.00117 0.00116 -0.00165 D14 -0.06102 0.00000 -0.00009 0.00338 0.00329 -0.05774 D15 3.07807 0.00011 -0.00003 0.00413 0.00409 3.08216 D16 -3.13186 -0.00001 0.00021 0.00038 0.00059 -3.13127 D17 -0.05838 0.00001 -0.00005 0.00222 0.00217 -0.05621 D18 3.08087 0.00001 -0.00008 0.00290 0.00281 3.08368 D19 -0.00473 -0.00001 0.00009 -0.00052 -0.00042 -0.00515 D20 3.13557 0.00000 0.00006 0.00033 0.00039 3.13596 D21 0.00013 0.00000 0.00001 -0.00006 -0.00005 0.00007 D22 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14152 D23 -3.14143 0.00000 0.00001 -0.00011 -0.00010 -3.14153 D24 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D25 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D26 -3.14151 0.00000 0.00000 -0.00020 -0.00020 3.14147 D27 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D28 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D29 -0.00012 0.00000 -0.00001 0.00005 0.00004 -0.00008 D30 3.14146 0.00000 -0.00002 0.00023 0.00022 -3.14150 D31 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D32 -0.00005 0.00000 -0.00001 0.00015 0.00014 0.00009 D33 3.14034 0.00001 -0.00003 0.00085 0.00082 3.14116 D34 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D35 -0.00125 0.00001 -0.00002 0.00065 0.00064 -0.00061 D36 -3.14157 0.00000 0.00001 -0.00017 -0.00016 3.14146 D37 -3.14023 -0.00002 0.00003 -0.00091 -0.00088 -3.14111 D38 0.00138 -0.00001 0.00004 -0.00070 -0.00066 0.00072 D39 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D40 -3.14150 0.00000 0.00001 0.00014 0.00015 -3.14135 D41 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D42 3.14141 0.00000 -0.00001 0.00027 0.00026 -3.14151 D43 3.14150 0.00000 -0.00001 -0.00015 -0.00016 3.14134 D44 -0.00020 0.00000 -0.00002 0.00006 0.00005 -0.00016 D45 -0.00085 0.00001 -0.00006 0.00086 0.00080 -0.00005 D46 3.13968 0.00002 -0.00008 0.00120 0.00112 3.14080 D47 3.14152 0.00000 0.00000 0.00038 0.00038 -3.14129 D48 -0.00114 0.00001 -0.00002 0.00072 0.00070 -0.00044 D49 0.00077 -0.00002 0.00006 -0.00091 -0.00085 -0.00008 D50 -3.14088 -0.00001 0.00004 -0.00053 -0.00049 -3.14138 D51 3.14159 -0.00001 0.00000 -0.00043 -0.00043 3.14116 D52 -0.00007 0.00000 -0.00002 -0.00005 -0.00007 -0.00014 D53 3.13946 0.00000 -0.00002 0.00042 0.00041 3.13986 D54 0.00014 0.00000 0.00002 -0.00023 -0.00021 -0.00008 D55 -0.00105 -0.00001 0.00001 0.00007 0.00008 -0.00097 D56 -3.14037 0.00000 0.00004 -0.00058 -0.00054 -3.14091 D57 -3.13861 -0.00001 0.00006 -0.00102 -0.00096 -3.13956 D58 0.00298 0.00000 0.00004 -0.00059 -0.00056 0.00242 D59 0.00065 -0.00002 0.00002 -0.00034 -0.00032 0.00033 D60 -3.14095 -0.00001 0.00000 0.00008 0.00008 -3.14087 D61 -0.00073 0.00001 -0.00002 0.00029 0.00027 -0.00046 D62 3.14108 0.00001 -0.00002 0.00020 0.00018 3.14127 D63 3.14087 0.00000 0.00000 -0.00012 -0.00012 3.14075 D64 -0.00050 0.00000 0.00000 -0.00022 -0.00021 -0.00071 D65 0.00001 0.00001 -0.00002 0.00034 0.00031 0.00033 D66 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D67 3.14138 0.00001 -0.00003 0.00043 0.00040 -3.14140 D68 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.025279 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.387715 0.001800 NO RMS Displacement 0.096319 0.001200 NO Predicted change in Energy=-1.748638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 00:53:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.632585 -0.013574 0.006568 2 6 0 -0.311186 0.912293 0.024771 3 7 0 -1.080130 1.799428 0.039697 4 6 0 0.308348 -1.308782 0.003088 5 16 0 1.648645 -2.442493 -0.011718 6 16 0 -1.272515 -2.044901 0.013126 7 80 0 3.238962 -0.532166 -0.006637 8 80 0 -3.039962 -0.293361 0.005390 9 6 0 -7.304729 2.148056 0.014112 10 6 0 -7.298706 0.752191 0.027715 11 6 0 -6.086632 0.055114 0.025072 12 6 0 -4.871382 0.755024 0.008642 13 6 0 -4.881761 2.155943 -0.005025 14 6 0 -6.096398 2.848073 -0.002252 15 6 0 4.969422 3.484158 -0.057145 16 6 0 4.095385 2.393239 -0.060803 17 6 0 4.595014 1.083826 -0.001905 18 6 0 5.981793 0.884399 0.060533 19 6 0 6.853347 1.976929 0.064347 20 6 0 6.348630 3.277524 0.005349 21 1 0 -8.247285 2.688143 0.016244 22 1 0 -8.235809 0.202406 0.040409 23 1 0 -6.103220 -1.030793 0.035736 24 1 0 -3.948240 2.710700 -0.018041 25 1 0 -6.095758 3.934480 -0.012992 26 1 0 4.570160 4.493504 -0.102835 27 1 0 3.025408 2.575344 -0.109170 28 1 0 6.394483 -0.119170 0.106213 29 1 0 7.925836 1.810053 0.113309 30 1 0 7.027100 4.125849 0.008349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.322219 0.000000 3 N 2.494287 1.174099 0.000000 4 C 1.335181 2.305963 3.404436 0.000000 5 S 2.632938 3.885468 5.044081 1.755539 0.000000 6 S 2.784914 3.109548 3.849232 1.743875 2.948198 7 Hg 2.657501 3.832884 4.908466 3.031786 2.485656 8 Hg 3.683189 2.983319 2.867382 3.498894 5.157722 9 C 8.226399 7.101891 6.234406 8.361147 10.061645 10 C 7.968201 6.989354 6.306150 7.881338 9.500666 11 C 6.719594 5.838710 5.301689 6.538843 8.128586 12 C 5.557374 4.562936 3.932599 5.575744 7.261906 13 C 5.925787 4.736846 3.818573 6.240322 7.986981 14 C 7.312203 6.100545 5.124876 7.635459 9.379545 15 C 5.571924 5.874182 6.280507 6.685919 6.793734 16 C 4.217614 4.649558 5.210438 5.296290 5.419709 17 C 4.111593 4.909270 5.720234 4.909186 4.595227 18 C 5.424324 6.293142 7.120988 6.082871 5.463479 19 C 6.531716 7.243310 7.935501 7.323705 6.828323 20 C 6.595794 7.067379 7.574459 7.584143 7.403293 21 H 9.281781 8.132366 7.222082 9.443221 11.146911 22 H 8.871089 7.956371 7.331727 8.676849 10.232334 23 H 6.812244 6.109285 5.765553 6.417675 7.879503 24 H 5.329750 4.057618 3.009951 5.854505 7.607928 25 H 7.801161 6.526585 5.451398 8.276752 10.032027 26 H 5.985834 6.055484 6.261321 7.200055 7.526726 27 H 3.527250 3.730488 4.180868 4.741461 5.204197 28 H 5.763727 6.785024 7.717207 6.202165 5.285330 29 H 7.518544 8.286274 9.006273 8.231974 7.583067 30 H 7.617391 8.011095 8.434477 8.641578 8.489481 6 7 8 9 10 6 S 0.000000 7 Hg 4.758381 0.000000 8 Hg 2.488337 6.283475 0.000000 9 C 7.346325 10.879036 4.914146 0.000000 10 C 6.643712 10.615706 4.385269 1.395944 0.000000 11 C 5.252231 9.344122 3.066598 2.421628 1.398230 12 C 4.559763 8.211868 2.110266 2.803880 2.427400 13 C 5.538419 8.554068 3.064543 2.423056 2.795212 14 C 6.871046 9.928493 4.382974 1.396551 2.416436 15 C 8.338898 4.373545 8.855720 12.346862 12.568922 16 C 6.965408 3.048670 7.624655 11.402996 11.512001 17 C 6.649591 2.109580 7.758192 11.947247 11.898379 18 C 7.823557 3.087764 9.098473 13.346559 13.281197 19 C 9.066828 4.400497 10.150628 14.159199 14.204996 20 C 9.295705 4.917714 10.044743 13.699999 13.879034 21 H 8.429064 11.929157 6.000474 1.086329 2.155885 22 H 7.317008 11.498356 5.219564 2.157117 1.086549 23 H 4.936055 9.355576 3.150918 3.398407 2.146691 24 H 5.456759 7.884935 3.138455 3.403471 3.881169 25 H 7.682275 10.348331 5.216595 2.157234 3.402309 26 H 8.769324 5.199875 8.991092 12.104866 12.445258 27 H 6.311400 3.116526 6.710537 10.339705 10.484749 28 H 7.905692 3.184433 9.436591 13.885863 13.721110 29 H 9.973985 5.240912 11.166231 15.234637 15.261490 30 H 10.342234 6.003941 10.994323 14.467654 14.717699 11 12 13 14 15 11 C 0.000000 12 C 1.402489 0.000000 13 C 2.422004 1.401024 0.000000 14 C 2.793109 2.425209 1.397996 0.000000 15 C 11.575899 10.212440 9.940457 11.084222 0.000000 16 C 10.447376 9.115453 8.980455 10.202095 1.397876 17 C 10.731102 9.472110 9.537228 10.835998 2.429985 18 C 12.096936 10.854070 10.937913 12.236938 2.792399 19 C 13.081971 11.788360 11.736678 12.979184 2.415714 20 C 12.846014 11.500074 11.286263 12.452438 1.396001 21 H 3.406073 3.890209 3.407409 2.156904 13.240859 22 H 2.154273 3.409658 3.881753 3.402713 13.607261 23 H 1.086086 2.169632 3.413050 3.879058 11.958128 24 H 3.409797 2.162770 1.085995 2.152603 8.951227 25 H 3.879563 3.407126 2.153380 1.086461 11.074427 26 H 11.544821 10.155362 9.737175 10.793193 1.086406 27 H 9.455097 8.104736 7.918969 9.126508 2.146588 28 H 12.482596 11.300153 11.504008 12.838941 3.878332 29 H 14.122211 12.841060 12.812813 14.061076 3.401774 30 H 13.731028 12.366743 12.070695 13.185561 2.156408 16 17 18 19 20 16 C 0.000000 17 C 1.402733 0.000000 18 C 2.418647 1.402436 0.000000 19 C 2.792012 2.429422 1.397584 0.000000 20 C 2.421456 2.808475 2.421706 1.396341 0.000000 21 H 12.346432 12.942132 14.343016 15.117447 14.607813 22 H 12.524709 12.861132 14.233964 15.193161 14.905149 23 H 10.758479 10.905285 12.235854 13.301122 13.176157 24 H 8.050001 8.696791 10.096886 10.826795 10.312487 25 H 10.307138 11.064310 12.456951 13.096461 12.461730 26 H 2.153669 3.411262 3.878793 3.402065 2.157144 27 H 1.086440 2.167901 3.410030 3.878315 3.398525 28 H 3.409684 2.167251 1.086071 2.146145 3.398500 29 H 3.878502 3.411019 2.153816 1.086498 2.157013 30 H 3.406123 3.894747 3.406228 2.156660 1.086271 21 22 23 24 25 21 H 0.000000 22 H 2.485880 0.000000 23 H 4.292770 2.463481 0.000000 24 H 4.299240 4.967716 4.318055 0.000000 25 H 2.486620 4.302447 4.965518 2.471739 0.000000 26 H 12.944512 13.506550 12.019073 8.703374 10.680935 27 H 11.273955 11.509484 9.816164 6.975557 9.222373 28 H 14.908738 14.633974 12.531106 10.723597 13.132113 29 H 16.197231 16.241571 14.314008 11.908908 14.182180 30 H 15.341899 15.759151 14.106630 11.066230 13.124270 26 27 28 29 30 26 H 0.000000 27 H 2.462851 0.000000 28 H 4.964737 4.319428 0.000000 29 H 4.302115 4.964812 2.463126 0.000000 30 H 2.486782 4.293182 4.293014 2.486293 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.655568 -0.099459 0.003941 2 6 0 -0.282529 0.832159 0.021938 3 7 0 -1.046037 1.723979 0.036803 4 6 0 0.323403 -1.392653 -0.000903 5 16 0 1.656742 -2.534545 -0.015272 6 16 0 -1.261951 -2.119077 0.006956 7 80 0 3.258730 -0.634006 -0.007061 8 80 0 -3.018621 -0.356731 -0.001151 9 6 0 -7.268353 2.110771 0.005244 10 6 0 -7.270899 0.714885 0.017733 11 6 0 -6.063118 0.010394 0.015749 12 6 0 -4.843585 0.702855 0.001101 13 6 0 -4.845365 2.103822 -0.011452 14 6 0 -6.055739 2.803381 -0.009345 15 6 0 5.013820 3.371676 -0.052610 16 6 0 4.133118 2.286137 -0.058021 17 6 0 4.624654 0.973640 0.000329 18 6 0 6.010121 0.765668 0.064001 19 6 0 6.888350 1.852832 0.069567 20 6 0 6.391673 3.156543 0.011104 21 1 0 -8.207583 2.656622 0.006862 22 1 0 -8.211366 0.170844 0.029045 23 1 0 -6.086371 -1.075399 0.025526 24 1 0 -3.908449 2.652858 -0.023086 25 1 0 -6.048431 3.889772 -0.019213 26 1 0 4.620797 4.383486 -0.097891 27 1 0 3.064327 2.474835 -0.107317 28 1 0 6.416607 -0.240448 0.109290 29 1 0 7.959746 1.679347 0.119472 30 1 0 7.075325 4.000691 0.015466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4247366 0.0530347 0.0471501 Leave Link 202 at Sun Feb 17 00:53:50 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.0694797166 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 00:53:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4009 LenP2D= 14944. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1930 NPtTot= 266308 NUsed= 275054 NTot= 275070 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 00:54:03 2008, MaxMem= 222822400 cpu: 6.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 00:54:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20939.0142218426 Leave Link 401 at Sun Feb 17 00:54:27 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275053 words used for storage of precomputed grid. IEnd= 731514 IEndB= 731514 NGot= 222822400 MDV= 222241849 LenX= 222241849 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.93448317533 DIIS: error= 5.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.93448317533 IErMin= 1 ErrMin= 5.37D-03 ErrMax= 5.37D-03 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 6.09D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.42D-04 MaxDP=1.07D-02 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-04 CP: 1.00D+00 E= -1752.94322344821 Delta-E= -0.008740272875 Rises=F Damp=F DIIS: error= 7.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94322344821 IErMin= 2 ErrMin= 7.07D-04 ErrMax= 7.07D-04 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 6.09D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: -0.184D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.182D-01 0.102D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=7.29D-03 DE=-8.74D-03 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 1.02D+00 E= -1752.94257975467 Delta-E= 0.000643693535 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.94322344821 IErMin= 2 ErrMin= 7.07D-04 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 1.92D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.418D-01 0.730D+00 0.312D+00 Coeff-En: 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.792D-02 0.766D+00 0.242D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=4.83D-03 DE= 6.44D-04 OVMax= 7.13D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 1.04D+00 4.30D-01 E= -1752.94341646439 Delta-E= -0.000836709714 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94341646439 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.223D-01 0.332D+00 0.703D-01 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.331D+00 0.701D-01 0.621D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.20D-03 DE=-8.37D-04 OVMax= 8.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.06D+00 3.30D-01 6.93D-01 E= -1752.94343484643 Delta-E= -0.000018382048 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94343484643 IErMin= 5 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.699D-01-0.478D-02 0.327D+00 0.614D+00 Coeff: -0.557D-02 0.699D-01-0.478D-02 0.327D+00 0.614D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=2.66D-04 DE=-1.84D-05 OVMax= 4.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.06D+00 3.45D-01 7.74D-01 7.33D-01 E= -1752.94343625742 Delta-E= -0.000001410986 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94343625742 IErMin= 6 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.838D-02-0.114D-01 0.146D+00 0.398D+00 0.459D+00 Coeff: -0.118D-02 0.838D-02-0.114D-01 0.146D+00 0.398D+00 0.459D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=1.28D-04 DE=-1.41D-06 OVMax= 2.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.06D+00 3.44D-01 7.88D-01 7.89D-01 CP: 4.58D-01 E= -1752.94343673171 Delta-E= -0.000000474286 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94343673171 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.668D-02-0.631D-02 0.333D-01 0.131D+00 0.258D+00 Coeff-Com: 0.591D+00 Coeff: 0.185D-03-0.668D-02-0.631D-02 0.333D-01 0.131D+00 0.258D+00 Coeff: 0.591D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=4.62D-05 DE=-4.74D-07 OVMax= 5.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.06D+00 3.44D-01 7.94D-01 7.92D-01 CP: 5.47D-01 6.42D-01 E= -1752.94343676528 Delta-E= -0.000000033570 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94343676528 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.458D-02-0.299D-02 0.941D-02 0.503D-01 0.119D+00 Coeff-Com: 0.344D+00 0.484D+00 Coeff: 0.189D-03-0.458D-02-0.299D-02 0.941D-02 0.503D-01 0.119D+00 Coeff: 0.344D+00 0.484D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=9.52D-06 DE=-3.36D-08 OVMax= 1.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.06D+00 3.44D-01 7.94D-01 7.96D-01 CP: 5.47D-01 6.80D-01 5.34D-01 E= -1752.94343676866 Delta-E= -0.000000003384 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94343676866 IErMin= 9 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-04-0.160D-02-0.868D-03 0.124D-02 0.118D-01 0.315D-01 Coeff-Com: 0.107D+00 0.260D+00 0.591D+00 Coeff: 0.776D-04-0.160D-02-0.868D-03 0.124D-02 0.118D-01 0.315D-01 Coeff: 0.107D+00 0.260D+00 0.591D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=3.78D-06 DE=-3.38D-09 OVMax= 6.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.06D+00 3.44D-01 7.94D-01 7.97D-01 CP: 5.48D-01 6.83D-01 6.05D-01 6.71D-01 E= -1752.94343676895 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94343676895 IErMin=10 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.186D-03-0.196D-04-0.827D-03-0.117D-02-0.159D-02 Coeff-Com: 0.474D-02 0.772D-01 0.382D+00 0.540D+00 Coeff: 0.152D-04-0.186D-03-0.196D-04-0.827D-03-0.117D-02-0.159D-02 Coeff: 0.474D-02 0.772D-01 0.382D+00 0.540D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.09D-06 DE=-2.86D-10 OVMax= 2.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.06D+00 3.44D-01 7.94D-01 7.97D-01 CP: 5.48D-01 6.84D-01 6.06D-01 7.63D-01 5.95D-01 E= -1752.94343676930 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94343676930 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.98D-12 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-05-0.944D-05 0.417D-04-0.513D-03-0.129D-02-0.282D-02 Coeff-Com: -0.395D-02 0.255D-01 0.175D+00 0.303D+00 0.505D+00 Coeff: 0.388D-05-0.944D-05 0.417D-04-0.513D-03-0.129D-02-0.282D-02 Coeff: -0.395D-02 0.255D-01 0.175D+00 0.303D+00 0.505D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.74D-07 DE=-3.53D-10 OVMax= 9.37D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.50D-09 CP: 1.00D+00 1.06D+00 3.44D-01 7.94D-01 7.97D-01 CP: 5.48D-01 6.83D-01 6.11D-01 7.70D-01 6.37D-01 CP: 5.57D-01 E= -1752.94343676934 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94343676934 IErMin=12 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 9.44D-13 BMatP= 4.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-06 0.294D-04 0.350D-04-0.212D-03-0.699D-03-0.173D-02 Coeff-Com: -0.383D-02 0.280D-02 0.484D-01 0.104D+00 0.330D+00 0.521D+00 Coeff: -0.192D-06 0.294D-04 0.350D-04-0.212D-03-0.699D-03-0.173D-02 Coeff: -0.383D-02 0.280D-02 0.484D-01 0.104D+00 0.330D+00 0.521D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=1.87D-07 DE=-4.27D-11 OVMax= 3.21D-07 SCF Done: E(RB+HF-LYP) = -1752.94343677 A.U. after 12 cycles Convg = 0.3860D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537043463363D+03 PE=-7.808958956421D+03 EE= 2.632902576572D+03 Leave Link 502 at Sun Feb 17 01:07:05 2008, MaxMem= 222822400 cpu: 756.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4009 LenP2D= 14944. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 01:07:14 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 01:07:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 01:11:59 2008, MaxMem= 222822400 cpu: 281.0 (Enter D:\g03w\l716.exe) Dipole = 2.62781675D-01 3.01539710D-01-1.47027404D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.013479925 -0.003607205 0.000214731 2 6 0.007381448 -0.002669078 -0.000242486 3 7 -0.004721959 0.001570226 -0.000038700 4 6 0.005863611 0.002825425 0.000006059 5 16 -0.001005898 0.002746361 -0.000011669 6 16 0.000050237 0.000883577 -0.000142976 7 80 0.004526745 -0.002154659 0.000012770 8 80 0.000217630 -0.001416107 0.000316029 9 6 0.000634409 -0.000021081 -0.000006973 10 6 0.000712372 0.000194465 0.000015796 11 6 -0.000500725 0.000188038 -0.000034166 12 6 -0.001079521 0.001119703 -0.000094599 13 6 0.000783685 0.000693994 -0.000066917 14 6 -0.000264211 -0.000823271 0.000010475 15 6 0.000427893 -0.000561217 0.000018738 16 6 -0.000440091 0.000164950 0.000000242 17 6 0.001542316 0.001135514 -0.000011965 18 6 0.000227553 -0.000424492 -0.000015224 19 6 -0.000642517 0.000343119 -0.000040602 20 6 -0.000323055 -0.000483844 0.000023098 21 1 -0.000297517 0.000188459 -0.000003375 22 1 -0.000258615 -0.000279071 0.000010321 23 1 -0.000013733 -0.000327259 -0.000001869 24 1 0.000318832 0.000122614 0.000068868 25 1 0.000104969 0.000380167 0.000001341 26 1 -0.000232066 0.000307460 -0.000023288 27 1 -0.000280188 0.000104578 -0.000008932 28 1 0.000169499 -0.000290974 0.000029955 29 1 0.000355354 -0.000170397 0.000014974 30 1 0.000223466 0.000260003 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.013479925 RMS 0.002034400 Leave Link 716 at Sun Feb 17 01:12:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009188003 RMS 0.001604602 Search for a local minimum. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 6 7 Trust test= 1.36D+00 RLast= 1.18D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00235 0.00305 Eigenvalues --- 0.00348 0.00467 0.00478 0.00478 0.00480 Eigenvalues --- 0.00480 0.00481 0.00482 0.00483 0.00484 Eigenvalues --- 0.00532 0.00533 0.00563 0.00597 0.00608 Eigenvalues --- 0.00627 0.00628 0.00632 0.00721 0.00725 Eigenvalues --- 0.04898 0.08661 0.12371 0.12998 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16632 Eigenvalues --- 0.17211 0.18384 0.20384 0.21413 0.22000 Eigenvalues --- 0.22000 0.22000 0.22020 0.23450 0.23503 Eigenvalues --- 0.24869 0.24984 0.24991 0.25000 0.25000 Eigenvalues --- 0.25000 0.25027 0.25601 0.28858 0.28860 Eigenvalues --- 0.29180 0.29190 0.29197 0.29204 0.29217 Eigenvalues --- 0.29344 0.29390 0.29584 0.29741 0.29769 Eigenvalues --- 0.29791 0.29936 0.30186 0.30222 0.30239 Eigenvalues --- 0.30946 0.31674 0.32062 0.32084 0.33907 Eigenvalues --- 0.35392 0.49695 0.65825 1.024581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04749156D-03. Quartic linear search produced a step of 0.55102. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.18000646 RMS(Int)= 0.00772536 Iteration 2 RMS(Cart)= 0.03805055 RMS(Int)= 0.00026627 Iteration 3 RMS(Cart)= 0.00049588 RMS(Int)= 0.00004635 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49863 -0.00267 0.00143 -0.01709 -0.01565 2.48298 R2 2.52313 -0.00674 0.01035 -0.01975 -0.00938 2.51374 R3 5.02195 0.00572 0.04472 0.08256 0.12724 5.14919 R4 2.21872 0.00428 -0.00018 0.00730 0.00712 2.22584 R5 3.31749 -0.00210 -0.00273 -0.01065 -0.01334 3.30414 R6 3.29545 -0.00074 -0.00305 0.00347 0.00042 3.29587 R7 4.69721 -0.00066 0.00264 -0.00713 -0.00449 4.69272 R8 4.70228 -0.00026 -0.00257 0.00145 -0.00111 4.70116 R9 3.98653 0.00098 0.00793 0.00683 0.01477 4.00130 R10 3.98782 0.00058 0.00625 0.00514 0.01139 3.99922 R11 2.63795 0.00018 0.00445 -0.00232 0.00213 2.64008 R12 2.63910 -0.00019 0.00520 -0.00377 0.00143 2.64053 R13 2.05286 0.00035 -0.00014 0.00027 0.00013 2.05300 R14 2.64227 -0.00044 0.00591 -0.00468 0.00124 2.64351 R15 2.05328 0.00037 0.00006 0.00036 0.00042 2.05369 R16 2.65032 -0.00001 0.00251 -0.00202 0.00049 2.65081 R17 2.05241 0.00033 -0.00068 0.00017 -0.00051 2.05189 R18 2.64755 0.00034 0.00111 -0.00114 -0.00003 2.64753 R19 2.64183 -0.00029 0.00601 -0.00405 0.00196 2.64379 R20 2.05223 0.00033 -0.00049 0.00027 -0.00022 2.05202 R21 2.05311 0.00038 -0.00006 0.00039 0.00033 2.05344 R22 2.64160 -0.00016 0.00541 -0.00365 0.00176 2.64336 R23 2.63806 -0.00002 0.00488 -0.00311 0.00177 2.63983 R24 2.05301 0.00037 -0.00008 0.00033 0.00025 2.05326 R25 2.65078 0.00014 0.00188 -0.00167 0.00021 2.65099 R26 2.05307 0.00029 -0.00055 0.00010 -0.00045 2.05262 R27 2.65022 0.00014 0.00165 -0.00170 -0.00005 2.65016 R28 2.64105 -0.00018 0.00542 -0.00373 0.00169 2.64274 R29 2.05238 0.00033 -0.00047 0.00025 -0.00022 2.05216 R30 2.63870 -0.00010 0.00497 -0.00341 0.00156 2.64026 R31 2.05318 0.00038 -0.00012 0.00033 0.00022 2.05340 R32 2.05276 0.00034 -0.00027 0.00019 -0.00008 2.05267 A1 2.10131 -0.00092 0.01346 0.01428 0.02768 2.12899 A2 2.56214 0.00203 -0.00221 -0.00200 -0.00426 2.55787 A3 1.61967 -0.00110 -0.01126 -0.01203 -0.02338 1.59629 A4 2.02760 0.00228 0.00644 0.00731 0.01377 2.04136 A5 2.25184 -0.00675 -0.01238 -0.00893 -0.02133 2.23052 A6 2.00375 0.00447 0.00593 0.00163 0.00755 2.01129 A7 1.56293 0.00043 0.00734 0.01836 0.02574 1.58866 A8 1.92490 -0.00919 -0.01787 -0.00876 -0.02663 1.89827 A9 1.07298 -0.00161 -0.00252 -0.01370 -0.01636 1.05663 A10 2.07253 0.00237 0.00536 0.01222 0.01758 2.09011 A11 2.88058 0.00806 0.01911 0.03821 0.05732 2.93790 A12 2.09163 0.00020 -0.00088 0.00105 0.00017 2.09180 A13 2.09539 -0.00009 0.00029 -0.00043 -0.00014 2.09525 A14 2.09617 -0.00011 0.00059 -0.00062 -0.00004 2.09613 A15 2.09698 0.00008 -0.00011 0.00042 0.00031 2.09729 A16 2.09712 0.00008 0.00031 0.00057 0.00088 2.09800 A17 2.08909 -0.00016 -0.00020 -0.00099 -0.00119 2.08790 A18 2.09712 -0.00047 -0.00041 -0.00233 -0.00274 2.09438 A19 2.07739 0.00023 0.00075 0.00113 0.00188 2.07927 A20 2.10867 0.00024 -0.00034 0.00120 0.00086 2.10954 A21 2.09912 0.00115 0.00225 0.00692 0.00917 2.10829 A22 2.09807 -0.00178 -0.00408 -0.00983 -0.01391 2.08416 A23 2.08599 0.00064 0.00182 0.00291 0.00474 2.09073 A24 2.09609 -0.00050 -0.00078 -0.00250 -0.00328 2.09281 A25 2.09964 0.00019 -0.00047 0.00045 -0.00003 2.09962 A26 2.08745 0.00031 0.00125 0.00205 0.00329 2.09074 A27 2.09856 0.00005 0.00035 0.00044 0.00080 2.09936 A28 2.09653 0.00008 0.00023 0.00053 0.00075 2.09728 A29 2.08809 -0.00013 -0.00059 -0.00097 -0.00155 2.08654 A30 2.09710 0.00008 0.00009 0.00053 0.00061 2.09771 A31 2.08881 -0.00015 -0.00060 -0.00105 -0.00165 2.08717 A32 2.09727 0.00006 0.00051 0.00052 0.00103 2.09831 A33 2.10096 -0.00047 -0.00060 -0.00257 -0.00318 2.09779 A34 2.07727 0.00018 0.00054 0.00081 0.00135 2.07862 A35 2.10496 0.00029 0.00006 0.00176 0.00182 2.10678 A36 2.07832 -0.00012 -0.00101 -0.00062 -0.00163 2.07669 A37 2.12563 -0.00045 -0.00090 -0.00233 -0.00323 2.12240 A38 2.07924 0.00057 0.00190 0.00295 0.00486 2.08410 A39 2.10089 -0.00043 -0.00064 -0.00240 -0.00304 2.09785 A40 2.10483 0.00026 -0.00022 0.00164 0.00142 2.10626 A41 2.07746 0.00017 0.00086 0.00076 0.00162 2.07908 A42 2.09740 0.00007 0.00015 0.00046 0.00061 2.09801 A43 2.08936 -0.00015 -0.00068 -0.00108 -0.00176 2.08759 A44 2.09643 0.00008 0.00053 0.00062 0.00115 2.09758 A45 2.09078 0.00018 -0.00090 0.00103 0.00013 2.09091 A46 2.09624 -0.00008 0.00043 -0.00045 -0.00001 2.09623 A47 2.09616 -0.00010 0.00047 -0.00059 -0.00012 2.09604 A48 3.22241 -0.00563 -0.01237 -0.01793 -0.03030 3.19211 A49 3.14300 0.00010 -0.00008 0.00053 0.00045 3.14344 A50 3.14134 0.00006 -0.00003 0.00082 0.00073 3.14207 D1 -3.13528 -0.00016 0.00214 -0.03407 -0.03212 3.11579 D2 0.00491 -0.00014 0.00106 -0.02642 -0.02548 -0.02057 D3 -0.00301 -0.00006 0.00118 -0.01746 -0.01612 -0.01914 D4 3.13717 -0.00004 0.00010 -0.00981 -0.00948 3.12769 D5 3.12907 0.00015 -0.00224 0.03894 0.03657 -3.11754 D6 -0.01226 0.00009 -0.00221 0.03812 0.03584 0.02358 D7 0.00217 0.00004 -0.00086 0.01260 0.01162 0.01379 D8 -3.13916 -0.00002 -0.00083 0.01178 0.01089 -3.12827 D9 0.00322 0.00007 -0.00121 0.01871 0.01778 0.02100 D10 -3.13717 0.00006 -0.00030 0.01216 0.01200 -3.12517 D11 0.01346 -0.00043 0.01094 -0.18062 -0.16970 -0.15624 D12 -3.12952 -0.00042 0.00988 -0.17305 -0.16315 2.99051 D13 -0.00165 -0.00003 0.00064 -0.00957 -0.00884 -0.01049 D14 -0.05774 -0.00003 0.00181 -0.00798 -0.00609 -0.06383 D15 3.08216 0.00002 0.00225 -0.00849 -0.00620 3.07595 D16 -3.13127 -0.00029 0.00033 -0.08569 -0.08537 3.06655 D17 -0.05621 0.00005 0.00120 0.00217 0.00331 -0.05290 D18 3.08368 0.00005 0.00155 0.00126 0.00276 3.08645 D19 -0.00515 -0.00011 -0.00023 -0.03252 -0.03276 -0.03791 D20 3.13596 -0.00013 0.00021 -0.03691 -0.03669 3.09927 D21 0.00007 -0.00001 -0.00003 -0.00109 -0.00112 -0.00105 D22 -3.14152 -0.00001 0.00001 -0.00131 -0.00130 3.14036 D23 -3.14153 0.00000 -0.00006 0.00035 0.00030 -3.14123 D24 0.00006 0.00000 -0.00001 0.00014 0.00012 0.00018 D25 -0.00002 0.00001 0.00000 0.00082 0.00082 0.00080 D26 3.14147 0.00002 -0.00011 0.00334 0.00323 -3.13848 D27 3.14158 0.00000 0.00003 -0.00063 -0.00060 3.14099 D28 -0.00011 0.00001 -0.00009 0.00190 0.00181 0.00170 D29 -0.00008 0.00000 0.00002 0.00076 0.00077 0.00069 D30 -3.14150 0.00000 0.00012 -0.00055 -0.00044 3.14124 D31 3.14151 0.00000 -0.00002 0.00097 0.00095 -3.14072 D32 0.00009 0.00000 0.00008 -0.00033 -0.00026 -0.00017 D33 3.14116 -0.00002 0.00045 -0.00451 -0.00408 3.13708 D34 0.00004 0.00000 0.00001 -0.00014 -0.00013 -0.00008 D35 -0.00061 -0.00001 0.00035 -0.00318 -0.00284 -0.00345 D36 3.14146 0.00000 -0.00009 0.00119 0.00111 -3.14062 D37 -3.14111 0.00002 -0.00049 0.00423 0.00372 -3.13739 D38 0.00072 -0.00002 -0.00036 -0.00248 -0.00285 -0.00213 D39 0.00001 0.00000 -0.00004 -0.00013 -0.00017 -0.00016 D40 -3.14135 -0.00004 0.00008 -0.00683 -0.00674 3.13509 D41 -0.00002 0.00000 0.00003 -0.00021 -0.00018 -0.00020 D42 -3.14151 -0.00001 0.00015 -0.00272 -0.00257 3.13910 D43 3.14134 0.00004 -0.00009 0.00645 0.00636 -3.13549 D44 -0.00016 0.00003 0.00003 0.00394 0.00397 0.00381 D45 -0.00005 -0.00001 0.00044 -0.00303 -0.00259 -0.00263 D46 3.14080 -0.00001 0.00062 -0.00349 -0.00287 3.13793 D47 -3.14129 0.00000 0.00021 -0.00119 -0.00098 3.14092 D48 -0.00044 0.00000 0.00039 -0.00165 -0.00127 -0.00171 D49 -0.00008 0.00001 -0.00047 0.00352 0.00306 0.00298 D50 -3.14138 0.00000 -0.00027 0.00158 0.00131 -3.14007 D51 3.14116 0.00000 -0.00024 0.00168 0.00144 -3.14058 D52 -0.00014 0.00000 -0.00004 -0.00027 -0.00031 -0.00045 D53 3.13986 0.00000 0.00022 -0.00013 0.00009 3.13996 D54 -0.00008 0.00001 -0.00012 0.00076 0.00063 0.00056 D55 -0.00097 0.00000 0.00004 0.00033 0.00038 -0.00059 D56 -3.14091 0.00000 -0.00030 0.00122 0.00092 -3.13999 D57 -3.13956 0.00000 -0.00053 0.00192 0.00139 -3.13818 D58 0.00242 0.00000 -0.00031 -0.00004 -0.00035 0.00207 D59 0.00033 0.00000 -0.00018 0.00101 0.00083 0.00116 D60 -3.14087 -0.00001 0.00005 -0.00096 -0.00091 3.14141 D61 -0.00046 0.00000 0.00015 -0.00050 -0.00035 -0.00081 D62 3.14127 0.00000 0.00010 -0.00043 -0.00033 3.14094 D63 3.14075 0.00001 -0.00007 0.00143 0.00136 -3.14108 D64 -0.00071 0.00001 -0.00012 0.00150 0.00138 0.00067 D65 0.00033 0.00000 0.00017 -0.00176 -0.00159 -0.00126 D66 -3.14156 0.00000 -0.00002 0.00018 0.00016 -3.14140 D67 -3.14140 0.00000 0.00022 -0.00184 -0.00162 3.14017 D68 -0.00010 0.00000 0.00003 0.00011 0.00013 0.00003 Item Value Threshold Converged? Maximum Force 0.009188 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.998844 0.001800 NO RMS Displacement 0.214942 0.001200 NO Predicted change in Energy=-1.499991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 01:12:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.539440 -0.093497 -0.139982 2 6 0 -0.416915 0.788802 -0.322634 3 7 0 -1.232559 1.622141 -0.488869 4 6 0 0.284085 -1.392364 -0.008805 5 16 0 1.658803 -2.454538 0.188962 6 16 0 -1.270922 -2.182158 -0.016301 7 80 0 3.218154 -0.523357 0.113879 8 80 0 -3.050884 -0.445268 0.045608 9 6 0 -7.174387 2.235422 0.092156 10 6 0 -7.250030 0.850304 -0.073761 11 6 0 -6.082728 0.079597 -0.090902 12 6 0 -4.832265 0.697179 0.059555 13 6 0 -4.757553 2.086186 0.226608 14 6 0 -5.928979 2.850911 0.242491 15 6 0 4.906893 3.502981 -0.232153 16 6 0 4.045952 2.401436 -0.186924 17 6 0 4.556239 1.116416 0.050347 18 6 0 5.935190 0.947596 0.242023 19 6 0 6.791907 2.052058 0.197990 20 6 0 6.279468 3.330223 -0.038175 21 1 0 -8.082166 2.832098 0.105516 22 1 0 -8.215685 0.365480 -0.190045 23 1 0 -6.161032 -0.995599 -0.220578 24 1 0 -3.794326 2.572134 0.349847 25 1 0 -5.864386 3.927529 0.374769 26 1 0 4.501102 4.493757 -0.417246 27 1 0 2.981382 2.556595 -0.336753 28 1 0 6.352319 -0.037783 0.427302 29 1 0 7.858693 1.910382 0.348395 30 1 0 6.946593 4.186775 -0.072177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.313936 0.000000 3 N 2.491007 1.177864 0.000000 4 C 1.330215 2.312439 3.408506 0.000000 5 S 2.633570 3.884532 5.043683 1.748478 0.000000 6 S 2.766806 3.106409 3.833730 1.744098 2.949510 7 Hg 2.724836 3.889220 4.977481 3.062514 2.483279 8 Hg 3.612287 2.931949 2.804666 3.467271 5.122388 9 C 8.061072 6.923019 6.001585 8.294566 10.001516 10 C 7.846719 6.837922 6.080954 7.861085 9.505698 11 C 6.624612 5.714727 5.105091 6.535266 8.150549 12 C 5.433250 4.432808 3.756888 5.527015 7.216926 13 C 5.739647 4.563552 3.626683 6.129750 7.860611 14 C 7.117322 5.912234 4.909290 7.527994 9.258784 15 C 5.658426 5.976444 6.426222 6.736812 6.798489 16 C 4.303779 4.747229 5.344263 5.345680 5.424044 17 C 4.199379 4.997870 5.835812 4.954673 4.600659 18 C 5.508531 6.379129 7.236424 6.121545 5.464871 19 C 6.618986 7.337164 8.065275 7.366041 6.830685 20 C 6.684320 7.168073 7.716943 7.632058 7.407131 21 H 9.107770 7.944460 6.981003 9.373009 11.083409 22 H 8.767291 7.811376 7.101587 8.681529 10.276267 23 H 6.761406 6.015761 5.586984 6.460789 7.965302 24 H 5.111463 3.878068 2.858073 5.699062 7.418216 25 H 7.579090 6.325576 5.245427 8.139538 9.867303 26 H 6.067498 6.158127 6.412969 7.252343 7.531597 27 H 3.608986 3.830628 4.318986 4.793458 5.209322 28 H 5.840760 6.860625 7.818254 6.232861 5.284563 29 H 7.604308 8.378180 9.134274 8.271059 7.583969 30 H 7.705642 8.113580 8.581929 8.690214 8.493288 6 7 8 9 10 6 S 0.000000 7 Hg 4.787523 0.000000 8 Hg 2.487747 6.269896 0.000000 9 C 7.374122 10.752499 4.918489 0.000000 10 C 6.704391 10.559594 4.396087 1.397069 0.000000 11 C 5.317384 9.322655 3.079966 2.423389 1.398885 12 C 4.580339 8.142599 2.116294 2.802282 2.426274 13 C 5.516735 8.392516 3.058388 2.425167 2.798226 14 C 6.862671 9.750501 4.380296 1.397308 2.418186 15 C 8.398381 4.379837 8.887746 12.151922 12.443977 16 C 7.021937 3.054529 7.650024 11.225037 11.402545 17 C 6.696331 2.117395 7.765771 11.783951 11.809920 18 C 7.860670 3.092314 9.095503 13.173532 13.189360 19 C 9.109540 4.405854 10.155806 13.967899 14.095888 20 C 9.348541 4.923905 10.065625 13.498955 13.754947 21 H 8.458762 11.787976 6.004874 1.086400 2.156873 22 H 7.399350 11.472362 5.233356 2.158847 1.086768 23 H 5.036152 9.397021 3.169659 3.400615 2.148215 24 H 5.394898 7.668939 3.122496 3.406551 3.884074 25 H 7.653831 10.117855 5.210134 2.158518 3.404484 26 H 8.834300 5.205716 9.035524 11.902799 12.307796 27 H 6.374995 3.121735 6.748749 10.169895 10.376049 28 H 7.931515 3.187006 9.419765 13.720480 13.640516 29 H 10.011582 5.245253 11.165108 15.038777 15.151749 30 H 10.396825 6.010092 11.019039 14.256116 14.583420 11 12 13 14 15 11 C 0.000000 12 C 1.402748 0.000000 13 C 2.425552 1.401010 0.000000 14 C 2.795527 2.423800 1.399034 0.000000 15 C 11.511354 10.139468 9.778511 10.865846 0.000000 16 C 10.391839 9.043671 8.818848 9.994282 1.398808 17 C 10.690302 9.397865 9.365802 10.629450 2.428674 18 C 12.053821 10.771912 10.753203 12.015869 2.795036 19 C 13.028057 11.703685 11.549546 12.746023 2.417328 20 C 12.782536 11.419855 11.110066 12.221075 1.396937 21 H 3.407727 3.888682 3.409414 2.157621 13.010755 22 H 2.154314 3.408791 3.884985 3.404920 13.492507 23 H 1.085814 2.170159 3.415718 3.881227 11.947230 24 H 3.412299 2.162647 1.085881 2.155455 8.770201 25 H 3.882153 3.405847 2.153503 1.086636 10.796714 26 H 11.472086 10.087274 9.588203 10.579262 1.086537 27 H 9.399683 8.041615 7.773659 8.934018 2.148064 28 H 12.446393 11.214738 11.312859 12.617805 3.880869 29 H 14.067977 12.752087 12.618059 13.820120 3.403899 30 H 13.661349 12.285606 11.894905 12.948509 2.157207 16 17 18 19 20 16 C 0.000000 17 C 1.402843 0.000000 18 C 2.422162 1.402407 0.000000 19 C 2.794726 2.428052 1.398478 0.000000 20 C 2.423502 2.806830 2.423623 1.397166 0.000000 21 H 12.139285 12.754446 14.144124 14.894800 14.370988 22 H 12.429516 12.796239 14.169432 15.107049 14.796020 23 H 10.757485 10.926752 12.260040 13.313228 13.172396 24 H 7.860485 8.481790 9.864798 10.600089 10.109727 25 H 10.042870 10.798011 12.170768 12.795717 12.165544 26 H 2.153605 3.410002 3.881559 3.404143 2.158724 27 H 1.086201 2.168902 3.413040 3.880800 3.400738 28 H 3.412682 2.167989 1.085955 2.147850 3.400800 29 H 3.881327 3.409607 2.153634 1.086612 2.158550 30 H 3.407978 3.893058 3.407923 2.157297 1.086229 21 22 23 24 25 21 H 0.000000 22 H 2.487848 0.000000 23 H 4.295155 2.464766 0.000000 24 H 4.302656 4.970837 4.319189 0.000000 25 H 2.488175 4.305324 4.967859 2.474442 0.000000 26 H 12.703268 13.372022 11.993865 8.549573 10.411111 27 H 11.075811 11.410382 9.808940 6.810425 8.979606 28 H 14.720534 14.586655 12.566667 10.477217 12.844234 29 H 15.969331 16.157422 14.329031 11.671794 13.870561 30 H 15.090736 15.636843 14.095702 10.869798 12.821393 26 27 28 29 30 26 H 0.000000 27 H 2.463458 0.000000 28 H 4.967406 4.321782 0.000000 29 H 4.305049 4.967412 2.463887 0.000000 30 H 2.488721 4.295391 4.295292 2.488126 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571501 -0.133067 0.187478 2 6 0 0.369059 0.771219 0.342538 3 7 0 1.169773 1.623540 0.483143 4 6 0 -0.292589 -1.429958 0.088732 5 16 0 -1.648152 -2.522158 -0.074732 6 16 0 1.276871 -2.190393 0.109068 7 80 0 -3.242841 -0.618852 -0.042054 8 80 0 3.023897 -0.423071 -0.006509 9 6 0 7.096531 2.331317 -0.142641 10 6 0 7.198680 0.952614 0.058718 11 6 0 6.046016 0.161153 0.101524 12 6 0 4.783621 0.751382 -0.058754 13 6 0 4.682325 2.133960 -0.261353 14 6 0 5.839229 2.919551 -0.302767 15 6 0 -5.004705 3.383191 0.207856 16 6 0 -4.123613 2.296957 0.186954 17 6 0 -4.610930 0.996986 -0.014459 18 6 0 -5.987331 0.797765 -0.194949 19 6 0 -6.864259 1.886964 -0.175340 20 6 0 -6.374668 3.180093 0.025136 21 1 0 7.992976 2.944135 -0.175890 22 1 0 8.173698 0.488921 0.182791 23 1 0 6.144895 -0.908678 0.258615 24 1 0 3.709684 2.598642 -0.392419 25 1 0 5.754020 3.990990 -0.462563 26 1 0 -4.616618 4.385778 0.365241 27 1 0 -3.061466 2.475620 0.327504 28 1 0 -6.386856 -0.199642 -0.352605 29 1 0 -7.928876 1.721719 -0.316803 30 1 0 -7.057468 4.024752 0.040209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4056188 0.0537369 0.0475515 Leave Link 202 at Sun Feb 17 01:12:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.4516722488 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 01:12:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4038 LenP2D= 14978. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1929 NPtTot= 266308 NUsed= 275050 NTot= 275066 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 01:12:14 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 01:12:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20938.4186931936 Leave Link 401 at Sun Feb 17 01:12:38 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275049 words used for storage of precomputed grid. IEnd= 731510 IEndB= 731510 NGot= 222822400 MDV= 222241853 LenX= 222241853 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.38172906189 DIIS: error= 1.31D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.38172906189 IErMin= 1 ErrMin= 1.31D-01 ErrMax= 1.31D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.15D-02 MaxDP=6.93D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.14D-02 CP: 8.66D-01 E= -1524.87399440015 Delta-E= 211.507734661740 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 9.43D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1736.38172906189 IErMin= 1 ErrMin= 1.31D-01 ErrMax= 9.43D-01 EMaxC= 1.00D+00 BMatC= 4.30D+02 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.587D-02 Coeff: 0.994D+00 0.587D-02 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=1.95D-02 MaxDP=7.25D-01 DE= 2.12D+02 OVMax= 9.54D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-02 CP: 5.67D-01 3.88D-02 E= -1751.79741873648 Delta-E= -226.923424336321 Rises=F Damp=F DIIS: error= 4.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1751.79741873648 IErMin= 3 ErrMin= 4.31D-02 ErrMax= 4.31D-02 EMaxC= 1.00D+00 BMatC= 1.13D+00 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.192D-02 0.790D+00 Coeff: 0.208D+00 0.192D-02 0.790D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.79D-03 MaxDP=2.51D-01 DE=-2.27D+02 OVMax= 3.99D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.68D-03 CP: 5.75D-01 3.86D-02 9.24D-01 E= -1751.62464159105 Delta-E= 0.172777145429 Rises=F Damp=F DIIS: error= 5.80D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1751.79741873648 IErMin= 3 ErrMin= 4.31D-02 ErrMax= 5.80D-02 EMaxC= 1.00D+00 BMatC= 1.36D+00 BMatP= 1.13D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.152D-02 0.526D+00 0.477D+00 Coeff: -0.407D-02 0.152D-02 0.526D+00 0.477D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.40D-03 MaxDP=1.98D-01 DE= 1.73D-01 OVMax= 3.06D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-03 CP: 5.67D-01 3.89D-02 9.73D-01 5.14D-01 E= -1752.85208376013 Delta-E= -1.227442169086 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.85208376013 IErMin= 5 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D+00 BMatC= 7.63D-02 BMatP= 1.13D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02 0.296D-03 0.232D+00 0.250D+00 0.527D+00 Coeff: -0.929D-02 0.296D-03 0.232D+00 0.250D+00 0.527D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=7.58D-02 DE=-1.23D+00 OVMax= 1.40D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.87D-04 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 4.39D-01 E= -1752.92457025664 Delta-E= -0.072486496505 Rises=F Damp=F DIIS: error= 6.95D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.92457025664 IErMin= 6 ErrMin= 6.95D-03 ErrMax= 6.95D-03 EMaxC= 1.00D+00 BMatC= 1.70D-02 BMatP= 7.63D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02-0.245D-03 0.615D-01 0.650D-01 0.323D+00 0.554D+00 Coeff: -0.366D-02-0.245D-03 0.615D-01 0.650D-01 0.323D+00 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=3.68D-02 DE=-7.25D-02 OVMax= 4.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.45D-04 CP: 5.65D-01 3.92D-02 9.74D-01 5.39D-01 5.50D-01 CP: 6.14D-01 E= -1752.93780733944 Delta-E= -0.013237082801 Rises=F Damp=F DIIS: error= 2.67D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.93780733944 IErMin= 7 ErrMin= 2.67D-03 ErrMax= 2.67D-03 EMaxC= 1.00D+00 BMatC= 5.74D-03 BMatP= 1.70D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03-0.111D-03 0.676D-02 0.527D-02 0.158D+00 0.409D+00 Coeff-Com: 0.421D+00 Coeff: -0.326D-03-0.111D-03 0.676D-02 0.527D-02 0.158D+00 0.409D+00 Coeff: 0.421D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=1.21D-02 DE=-1.32D-02 OVMax= 2.27D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 5.65D-01 3.91D-02 9.74D-01 5.31D-01 5.85D-01 CP: 6.76D-01 4.26D-01 E= -1752.94326857241 Delta-E= -0.005461232971 Rises=F Damp=F DIIS: error= 8.01D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94326857241 IErMin= 8 ErrMin= 8.01D-04 ErrMax= 8.01D-04 EMaxC= 1.00D+00 BMatC= 4.52D-04 BMatP= 5.74D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.242D-04-0.134D-02-0.358D-02 0.655D-01 0.191D+00 Coeff-Com: 0.272D+00 0.476D+00 Coeff: -0.109D-03 0.242D-04-0.134D-02-0.358D-02 0.655D-01 0.191D+00 Coeff: 0.272D+00 0.476D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.44D-05 MaxDP=5.02D-03 DE=-5.46D-03 OVMax= 5.25D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 5.65D-01 3.91D-02 9.75D-01 5.32D-01 5.76D-01 CP: 6.98D-01 4.79D-01 5.70D-01 E= -1752.94367031548 Delta-E= -0.000401743073 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94367031548 IErMin= 9 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D+00 BMatC= 3.96D-05 BMatP= 4.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04 0.170D-04-0.130D-02-0.277D-02 0.233D-01 0.747D-01 Coeff-Com: 0.127D+00 0.283D+00 0.495D+00 Coeff: -0.435D-04 0.170D-04-0.130D-02-0.277D-02 0.233D-01 0.747D-01 Coeff: 0.127D+00 0.283D+00 0.495D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.52D-03 DE=-4.02D-04 OVMax= 2.18D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.80D-01 CP: 6.93D-01 4.93D-01 6.05D-01 5.78D-01 E= -1752.94370572491 Delta-E= -0.000035409424 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94370572491 IErMin=10 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D+00 BMatC= 7.46D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-05-0.187D-05-0.505D-03-0.108D-02 0.313D-02 0.139D-01 Coeff-Com: 0.329D-01 0.898D-01 0.326D+00 0.536D+00 Coeff: 0.355D-05-0.187D-05-0.505D-03-0.108D-02 0.313D-02 0.139D-01 Coeff: 0.329D-01 0.898D-01 0.326D+00 0.536D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=4.35D-04 DE=-3.54D-05 OVMax= 6.77D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.94D-01 4.93D-01 6.07D-01 6.67D-01 5.96D-01 E= -1752.94371304378 Delta-E= -0.000007318874 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94371304378 IErMin=11 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D+00 BMatC= 3.65D-07 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-05-0.103D-05-0.163D-03-0.312D-03-0.320D-03 0.161D-02 Coeff-Com: 0.644D-02 0.202D-01 0.123D+00 0.265D+00 0.584D+00 Coeff: 0.462D-05-0.103D-05-0.163D-03-0.312D-03-0.320D-03 0.161D-02 Coeff: 0.644D-02 0.202D-01 0.123D+00 0.265D+00 0.584D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.98D-04 DE=-7.32D-06 OVMax= 2.14D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.77D-01 6.49D-01 CP: 6.96D-01 E= -1752.94371331501 Delta-E= -0.000000271232 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94371331501 IErMin=12 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.231D-07-0.329D-04-0.373D-04-0.762D-03-0.106D-02 Coeff-Com: -0.943D-03-0.121D-02 0.312D-01 0.942D-01 0.398D+00 0.481D+00 Coeff: 0.147D-05 0.231D-07-0.329D-04-0.373D-04-0.762D-03-0.106D-02 Coeff: -0.943D-03-0.121D-02 0.312D-01 0.942D-01 0.398D+00 0.481D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=4.61D-05 DE=-2.71D-07 OVMax= 9.82D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.21D-07 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.83D-01 6.54D-01 CP: 8.00D-01 5.64D-01 E= -1752.94371344585 Delta-E= -0.000000130840 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94371344585 IErMin=13 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D+00 BMatC= 4.78D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-06 0.359D-07-0.213D-05 0.113D-04-0.382D-03-0.669D-03 Coeff-Com: -0.109D-02-0.259D-02 0.450D-02 0.231D-01 0.145D+00 0.239D+00 Coeff-Com: 0.593D+00 Coeff: 0.703D-06 0.359D-07-0.213D-05 0.113D-04-0.382D-03-0.669D-03 Coeff: -0.109D-02-0.259D-02 0.450D-02 0.231D-01 0.145D+00 0.239D+00 Coeff: 0.593D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=1.60D-05 DE=-1.31D-07 OVMax= 2.18D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.82D-01 6.59D-01 CP: 8.09D-01 6.23D-01 7.27D-01 E= -1752.94371345102 Delta-E= -0.000000005165 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94371345102 IErMin=14 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D+00 BMatC= 5.70D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-06-0.117D-07 0.313D-06 0.944D-05-0.985D-04-0.171D-03 Coeff-Com: -0.421D-03-0.120D-02-0.150D-02-0.567D-03 0.237D-01 0.567D-01 Coeff-Com: 0.292D+00 0.632D+00 Coeff: 0.107D-06-0.117D-07 0.313D-06 0.944D-05-0.985D-04-0.171D-03 Coeff: -0.421D-03-0.120D-02-0.150D-02-0.567D-03 0.237D-01 0.567D-01 Coeff: 0.292D+00 0.632D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.42D-06 DE=-5.16D-09 OVMax= 8.24D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.87D-08 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.83D-01 6.60D-01 CP: 8.13D-01 6.24D-01 7.92D-01 7.82D-01 E= -1752.94371345158 Delta-E= -0.000000000563 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94371345158 IErMin=15 ErrMin= 5.85D-07 ErrMax= 5.85D-07 EMaxC= 1.00D+00 BMatC= 9.36D-11 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-07-0.135D-08-0.510D-06 0.364D-05-0.166D-04-0.218D-04 Coeff-Com: -0.108D-03-0.398D-03-0.113D-02-0.270D-02-0.232D-02 0.499D-02 Coeff-Com: 0.975D-01 0.356D+00 0.548D+00 Coeff: 0.389D-07-0.135D-08-0.510D-06 0.364D-05-0.166D-04-0.218D-04 Coeff: -0.108D-03-0.398D-03-0.113D-02-0.270D-02-0.232D-02 0.499D-02 Coeff: 0.975D-01 0.356D+00 0.548D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=1.63D-06 DE=-5.63D-10 OVMax= 3.67D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.83D-01 6.59D-01 CP: 8.14D-01 6.26D-01 7.99D-01 8.37D-01 6.28D-01 E= -1752.94371345167 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1752.94371345167 IErMin=16 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D+00 BMatC= 2.06D-11 BMatP= 9.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-07 0.294D-08-0.443D-06 0.993D-06 0.443D-05 0.114D-04 Coeff-Com: -0.117D-05-0.692D-04-0.451D-03-0.167D-02-0.528D-02-0.610D-02 Coeff-Com: 0.139D-01 0.128D+00 0.366D+00 0.506D+00 Coeff: 0.321D-07 0.294D-08-0.443D-06 0.993D-06 0.443D-05 0.114D-04 Coeff: -0.117D-05-0.692D-04-0.451D-03-0.167D-02-0.528D-02-0.610D-02 Coeff: 0.139D-01 0.128D+00 0.366D+00 0.506D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.26D-06 DE=-8.46D-11 OVMax= 1.09D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 5.65D-01 3.91D-02 9.75D-01 5.31D-01 5.79D-01 CP: 6.95D-01 4.94D-01 6.08D-01 6.83D-01 6.60D-01 CP: 8.15D-01 6.27D-01 8.06D-01 8.45D-01 7.03D-01 CP: 5.79D-01 E= -1752.94371345147 Delta-E= 0.000000000200 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1752.94371345167 IErMin=17 ErrMin= 4.91D-08 ErrMax= 4.91D-08 EMaxC= 1.00D+00 BMatC= 9.58D-13 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-08-0.278D-09-0.143D-06 0.280D-06 0.358D-05 0.701D-05 Coeff-Com: 0.899D-05-0.234D-06-0.131D-03-0.640D-03-0.241D-02-0.334D-02 Coeff-Com: -0.198D-02 0.317D-01 0.137D+00 0.251D+00 0.589D+00 Coeff: 0.456D-08-0.278D-09-0.143D-06 0.280D-06 0.358D-05 0.701D-05 Coeff: 0.899D-05-0.234D-06-0.131D-03-0.640D-03-0.241D-02-0.334D-02 Coeff: -0.198D-02 0.317D-01 0.137D+00 0.251D+00 0.589D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=3.50D-07 DE= 2.00D-10 OVMax= 3.48D-07 SCF Done: E(RB+HF-LYP) = -1752.94371345 A.U. after 17 cycles Convg = 0.4519D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537030320045D+03 PE=-7.813741572966D+03 EE= 2.635315867221D+03 Leave Link 502 at Sun Feb 17 01:31:39 2008, MaxMem= 222822400 cpu: 1139.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4038 LenP2D= 14978. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 01:31:48 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 01:31:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 01:36:35 2008, MaxMem= 222822400 cpu: 283.0 (Enter D:\g03w\l716.exe) Dipole =-4.88934219D-01 3.39389905D-01-2.28533059D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002096396 -0.002366886 -0.000248307 2 6 -0.001699026 0.001904116 -0.000494504 3 7 0.002048182 -0.001313656 0.001621382 4 6 0.000948650 0.004691986 -0.000300386 5 16 0.001003380 0.000721501 0.000169688 6 16 -0.001120060 -0.001244469 0.001349517 7 80 0.003468141 -0.000465189 -0.000323068 8 80 -0.002366674 -0.000558437 -0.002929941 9 6 0.001215263 -0.000608891 0.000020070 10 6 0.001060519 0.000425624 -0.000240747 11 6 -0.000407571 0.001731442 0.000481808 12 6 -0.000102869 -0.001164476 0.001076210 13 6 -0.000876104 0.000086077 0.000922488 14 6 -0.000037914 -0.001201014 -0.000136375 15 6 0.000409562 -0.001021969 0.000368238 16 6 0.001111009 0.000355210 0.000080639 17 6 -0.000421037 -0.000671499 0.000209843 18 6 -0.000029274 0.000890473 -0.000055029 19 6 -0.001071374 0.000179855 -0.000170419 20 6 -0.000860526 -0.001123478 -0.000144627 21 1 -0.000240187 0.000174535 0.000022963 22 1 -0.000259689 -0.000037502 -0.000087729 23 1 -0.000058928 -0.000410042 0.000045498 24 1 0.000063642 0.000346231 -0.001119956 25 1 -0.000056763 0.000321065 -0.000060836 26 1 -0.000032148 0.000290346 -0.000032659 27 1 -0.000310283 0.000057161 -0.000104081 28 1 0.000217517 -0.000278470 0.000037487 29 1 0.000299278 0.000039206 0.000052343 30 1 0.000201683 0.000251150 -0.000009509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691986 RMS 0.001071773 Leave Link 716 at Sun Feb 17 01:36:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008679768 RMS 0.001282115 Search for a local minimum. Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.84D-01 RLast= 3.11D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00226 0.00230 0.00230 0.00304 0.00335 Eigenvalues --- 0.00429 0.00478 0.00478 0.00480 0.00480 Eigenvalues --- 0.00481 0.00482 0.00483 0.00484 0.00530 Eigenvalues --- 0.00532 0.00543 0.00564 0.00601 0.00608 Eigenvalues --- 0.00628 0.00631 0.00633 0.00721 0.00725 Eigenvalues --- 0.03549 0.08675 0.12304 0.12699 0.15983 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16412 Eigenvalues --- 0.17203 0.18042 0.20399 0.21650 0.21999 Eigenvalues --- 0.22000 0.22000 0.22034 0.23447 0.23499 Eigenvalues --- 0.24510 0.24984 0.24993 0.24999 0.25000 Eigenvalues --- 0.25016 0.25153 0.26057 0.28861 0.28863 Eigenvalues --- 0.29181 0.29191 0.29197 0.29204 0.29217 Eigenvalues --- 0.29356 0.29389 0.29593 0.29741 0.29770 Eigenvalues --- 0.29790 0.29934 0.30189 0.30222 0.30242 Eigenvalues --- 0.30951 0.31674 0.32064 0.32093 0.34222 Eigenvalues --- 0.36465 0.51643 0.65859 1.256691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91864823D-03. Quartic linear search produced a step of -0.43839. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.14883388 RMS(Int)= 0.00564918 Iteration 2 RMS(Cart)= 0.02150559 RMS(Int)= 0.00009565 Iteration 3 RMS(Cart)= 0.00020101 RMS(Int)= 0.00003195 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48298 -0.00001 0.00686 -0.01021 -0.00335 2.47963 R2 2.51374 -0.00126 0.00411 -0.00511 -0.00100 2.51274 R3 5.14919 0.00359 -0.05578 0.08022 0.02446 5.17365 R4 2.22584 -0.00258 -0.00312 0.00248 -0.00064 2.22520 R5 3.30414 0.00083 0.00585 -0.01016 -0.00433 3.29981 R6 3.29587 0.00382 -0.00018 -0.00185 -0.00203 3.29383 R7 4.69272 -0.00175 0.00197 -0.00402 -0.00207 4.69065 R8 4.70116 0.00080 0.00049 -0.00058 -0.00009 4.70107 R9 4.00130 -0.00111 -0.00647 0.01001 0.00353 4.00483 R10 3.99922 -0.00043 -0.00499 0.00820 0.00320 4.00242 R11 2.64008 -0.00091 -0.00093 0.00005 -0.00088 2.63920 R12 2.64053 -0.00113 -0.00063 -0.00017 -0.00080 2.63973 R13 2.05300 0.00030 -0.00006 -0.00086 -0.00091 2.05208 R14 2.64351 -0.00092 -0.00054 0.00004 -0.00050 2.64300 R15 2.05369 0.00026 -0.00018 -0.00069 -0.00087 2.05283 R16 2.65081 -0.00062 -0.00021 -0.00071 -0.00093 2.64988 R17 2.05189 0.00041 0.00023 -0.00114 -0.00092 2.05097 R18 2.64753 -0.00001 0.00001 -0.00104 -0.00103 2.64649 R19 2.64379 -0.00100 -0.00086 0.00034 -0.00052 2.64327 R20 2.05202 0.00008 0.00009 -0.00105 -0.00095 2.05107 R21 2.05344 0.00031 -0.00015 -0.00074 -0.00088 2.05256 R22 2.64336 -0.00090 -0.00077 0.00013 -0.00064 2.64272 R23 2.63983 -0.00096 -0.00078 -0.00003 -0.00081 2.63902 R24 2.05326 0.00028 -0.00011 -0.00080 -0.00091 2.05235 R25 2.65099 -0.00036 -0.00009 -0.00085 -0.00094 2.65005 R26 2.05262 0.00033 0.00020 -0.00111 -0.00091 2.05171 R27 2.65016 -0.00030 0.00002 -0.00101 -0.00099 2.64918 R28 2.64274 -0.00084 -0.00074 0.00012 -0.00062 2.64212 R29 2.05216 0.00034 0.00010 -0.00097 -0.00088 2.05128 R30 2.64026 -0.00094 -0.00068 -0.00010 -0.00078 2.63948 R31 2.05340 0.00030 -0.00010 -0.00081 -0.00091 2.05249 R32 2.05267 0.00032 0.00004 -0.00098 -0.00095 2.05172 A1 2.12899 0.00122 -0.01214 0.02085 0.00870 2.13769 A2 2.55787 -0.00147 0.00187 -0.00555 -0.00370 2.55418 A3 1.59629 0.00025 0.01025 -0.01526 -0.00499 1.59130 A4 2.04136 -0.00106 -0.00604 0.00895 0.00290 2.04426 A5 2.23052 0.00555 0.00935 -0.00885 0.00050 2.23102 A6 2.01129 -0.00449 -0.00331 -0.00011 -0.00341 2.00788 A7 1.58866 0.00156 -0.01128 0.01682 0.00548 1.59414 A8 1.89827 0.00868 0.01167 -0.00956 0.00211 1.90038 A9 1.05663 -0.00074 0.00717 -0.01039 -0.00318 1.05344 A10 2.09011 0.00165 -0.00771 0.01135 0.00364 2.09375 A11 2.93790 0.00148 -0.02513 0.03496 0.00984 2.94774 A12 2.09180 0.00012 -0.00008 -0.00006 -0.00014 2.09166 A13 2.09525 -0.00005 0.00006 -0.00001 0.00005 2.09530 A14 2.09613 -0.00008 0.00002 0.00008 0.00009 2.09622 A15 2.09729 0.00006 -0.00014 0.00029 0.00015 2.09744 A16 2.09800 -0.00011 -0.00039 0.00046 0.00008 2.09808 A17 2.08790 0.00005 0.00052 -0.00075 -0.00023 2.08767 A18 2.09438 0.00011 0.00120 -0.00154 -0.00034 2.09404 A19 2.07927 -0.00008 -0.00082 0.00119 0.00037 2.07964 A20 2.10954 -0.00003 -0.00038 0.00035 -0.00003 2.10951 A21 2.10829 0.00102 -0.00402 0.00566 0.00163 2.10993 A22 2.08416 -0.00061 0.00610 -0.00823 -0.00214 2.08202 A23 2.09073 -0.00041 -0.00208 0.00259 0.00051 2.09124 A24 2.09281 0.00010 0.00144 -0.00184 -0.00041 2.09241 A25 2.09962 0.00015 0.00001 0.00021 0.00021 2.09983 A26 2.09074 -0.00025 -0.00144 0.00166 0.00021 2.09095 A27 2.09936 0.00002 -0.00035 0.00057 0.00022 2.09959 A28 2.09728 -0.00009 -0.00033 0.00041 0.00007 2.09736 A29 2.08654 0.00007 0.00068 -0.00097 -0.00029 2.08624 A30 2.09771 0.00002 -0.00027 0.00046 0.00019 2.09790 A31 2.08717 0.00007 0.00072 -0.00106 -0.00033 2.08683 A32 2.09831 -0.00009 -0.00045 0.00060 0.00015 2.09845 A33 2.09779 -0.00005 0.00139 -0.00183 -0.00044 2.09735 A34 2.07862 0.00000 -0.00059 0.00087 0.00028 2.07890 A35 2.10678 0.00004 -0.00080 0.00096 0.00016 2.10694 A36 2.07669 0.00029 0.00071 -0.00092 -0.00020 2.07649 A37 2.12240 -0.00018 0.00142 -0.00184 -0.00042 2.12198 A38 2.08410 -0.00012 -0.00213 0.00275 0.00062 2.08472 A39 2.09785 -0.00008 0.00133 -0.00178 -0.00045 2.09740 A40 2.10626 0.00013 -0.00062 0.00072 0.00010 2.10636 A41 2.07908 -0.00005 -0.00071 0.00106 0.00035 2.07943 A42 2.09801 0.00001 -0.00027 0.00046 0.00019 2.09821 A43 2.08759 0.00007 0.00077 -0.00113 -0.00036 2.08724 A44 2.09758 -0.00009 -0.00050 0.00067 0.00017 2.09774 A45 2.09091 0.00021 -0.00006 -0.00006 -0.00012 2.09080 A46 2.09623 -0.00010 0.00001 0.00005 0.00006 2.09629 A47 2.09604 -0.00011 0.00005 0.00001 0.00006 2.09610 A48 3.19211 0.00115 0.01328 -0.01718 -0.00390 3.18822 A49 3.14344 -0.00126 -0.00020 -0.00057 -0.00076 3.14268 A50 3.14207 -0.00055 -0.00032 -0.00043 -0.00070 3.14137 D1 3.11579 0.00097 0.01408 0.00896 0.02320 3.13900 D2 -0.02057 0.00127 0.01117 0.01380 0.02508 0.00451 D3 -0.01914 0.00048 0.00707 0.00473 0.01170 -0.00744 D4 3.12769 0.00079 0.00416 0.00957 0.01357 3.14126 D5 -3.11754 -0.00110 -0.01603 -0.01015 -0.02606 3.13958 D6 0.02358 -0.00056 -0.01571 -0.00972 -0.02537 -0.00179 D7 0.01379 -0.00033 -0.00509 -0.00342 -0.00843 0.00536 D8 -3.12827 0.00022 -0.00477 -0.00299 -0.00774 -3.13601 D9 0.02100 -0.00051 -0.00779 -0.00483 -0.01279 0.00821 D10 -3.12517 -0.00075 -0.00526 -0.00909 -0.01442 -3.13958 D11 -0.15624 0.00358 0.07439 0.05503 0.12944 -0.02679 D12 2.99051 0.00388 0.07152 0.05977 0.13127 3.12179 D13 -0.01049 0.00025 0.00388 0.00258 0.00641 -0.00408 D14 -0.06383 0.00038 0.00267 0.00216 0.00478 -0.05905 D15 3.07595 0.00018 0.00272 0.00225 0.00495 3.08090 D16 3.06655 0.00348 0.03742 0.06087 0.09830 -3.11834 D17 -0.05290 -0.00026 -0.00145 -0.00073 -0.00214 -0.05504 D18 3.08645 -0.00020 -0.00121 -0.00043 -0.00161 3.08484 D19 -0.03791 0.00130 0.01436 0.02375 0.03812 0.00020 D20 3.09927 0.00159 0.01609 0.02684 0.04292 -3.14100 D21 -0.00105 0.00010 0.00049 0.00121 0.00170 0.00065 D22 3.14036 0.00010 0.00057 0.00106 0.00164 -3.14119 D23 -3.14123 -0.00002 -0.00013 -0.00019 -0.00033 -3.14156 D24 0.00018 -0.00003 -0.00005 -0.00034 -0.00039 -0.00021 D25 0.00080 -0.00008 -0.00036 -0.00076 -0.00112 -0.00032 D26 -3.13848 -0.00026 -0.00142 -0.00289 -0.00431 3.14040 D27 3.14099 0.00005 0.00026 0.00064 0.00090 -3.14130 D28 0.00170 -0.00014 -0.00079 -0.00149 -0.00228 -0.00058 D29 0.00069 -0.00006 -0.00034 -0.00082 -0.00116 -0.00047 D30 3.14124 -0.00001 0.00019 -0.00014 0.00006 3.14130 D31 -3.14072 -0.00005 -0.00042 -0.00068 -0.00109 3.14137 D32 -0.00017 0.00000 0.00011 0.00001 0.00012 -0.00004 D33 3.13708 0.00028 0.00179 0.00305 0.00485 -3.14125 D34 -0.00008 -0.00001 0.00005 -0.00002 0.00004 -0.00005 D35 -0.00345 0.00022 0.00125 0.00235 0.00361 0.00016 D36 -3.14062 -0.00006 -0.00048 -0.00071 -0.00120 3.14136 D37 -3.13739 -0.00025 -0.00163 -0.00260 -0.00421 3.14158 D38 -0.00213 0.00036 0.00125 0.00411 0.00537 0.00323 D39 -0.00016 0.00003 0.00008 0.00046 0.00054 0.00037 D40 3.13509 0.00065 0.00296 0.00717 0.01012 -3.13798 D41 -0.00020 0.00001 0.00008 -0.00007 0.00001 -0.00019 D42 3.13910 0.00019 0.00113 0.00204 0.00317 -3.14091 D43 -3.13549 -0.00061 -0.00279 -0.00674 -0.00952 3.13818 D44 0.00381 -0.00042 -0.00174 -0.00462 -0.00636 -0.00255 D45 -0.00263 0.00007 0.00113 0.00043 0.00157 -0.00107 D46 3.13793 0.00008 0.00126 0.00056 0.00182 3.13975 D47 3.14092 0.00001 0.00043 -0.00007 0.00036 3.14127 D48 -0.00171 0.00002 0.00056 0.00006 0.00062 -0.00109 D49 0.00298 -0.00007 -0.00134 -0.00055 -0.00190 0.00109 D50 -3.14007 -0.00003 -0.00057 -0.00026 -0.00084 -3.14091 D51 -3.14058 -0.00001 -0.00063 -0.00005 -0.00068 -3.14126 D52 -0.00045 0.00002 0.00014 0.00024 0.00038 -0.00007 D53 3.13996 0.00004 -0.00004 0.00030 0.00026 3.14021 D54 0.00056 -0.00002 -0.00028 0.00002 -0.00026 0.00030 D55 -0.00059 0.00003 -0.00017 0.00017 0.00000 -0.00059 D56 -3.13999 -0.00003 -0.00041 -0.00012 -0.00052 -3.14051 D57 -3.13818 -0.00008 -0.00061 -0.00064 -0.00124 -3.13942 D58 0.00207 -0.00004 0.00015 -0.00034 -0.00018 0.00188 D59 0.00116 -0.00002 -0.00036 -0.00034 -0.00071 0.00045 D60 3.14141 0.00003 0.00040 -0.00005 0.00035 -3.14143 D61 -0.00081 0.00001 0.00016 0.00022 0.00038 -0.00043 D62 3.14094 0.00001 0.00014 0.00021 0.00035 3.14129 D63 -3.14108 -0.00003 -0.00059 -0.00007 -0.00066 3.14144 D64 0.00067 -0.00003 -0.00061 -0.00008 -0.00069 -0.00001 D65 -0.00126 0.00003 0.00070 0.00023 0.00093 -0.00034 D66 -3.14140 -0.00001 -0.00007 -0.00006 -0.00013 -3.14153 D67 3.14017 0.00003 0.00071 0.00024 0.00095 3.14112 D68 0.00003 -0.00001 -0.00006 -0.00005 -0.00011 -0.00007 Item Value Threshold Converged? Maximum Force 0.008680 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.788235 0.001800 NO RMS Displacement 0.167456 0.001200 NO Predicted change in Energy=-1.337733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 01:36:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.524038 -0.075878 -0.033386 2 6 0 -0.435129 0.819322 -0.053190 3 7 0 -1.257490 1.661904 -0.071753 4 6 0 0.280619 -1.382999 -0.017669 5 16 0 1.662666 -2.450074 0.003818 6 16 0 -1.268433 -2.182062 -0.025521 7 80 0 3.225033 -0.521281 0.007587 8 80 0 -3.063095 -0.459399 -0.009548 9 6 0 -7.181243 2.230797 0.036063 10 6 0 -7.265269 0.836772 0.047698 11 6 0 -6.100799 0.062185 0.035246 12 6 0 -4.844904 0.685431 0.010447 13 6 0 -4.761308 2.083345 -0.001832 14 6 0 -5.930133 2.851596 0.011135 15 6 0 4.915747 3.519168 -0.072636 16 6 0 4.052228 2.419147 -0.074742 17 6 0 4.568162 1.118010 0.011406 18 6 0 5.954686 0.930889 0.099825 19 6 0 6.813870 2.033896 0.102458 20 6 0 6.296283 3.328360 0.016527 21 1 0 -8.086646 2.830266 0.045796 22 1 0 -8.235102 0.347762 0.066697 23 1 0 -6.185367 -1.019801 0.044852 24 1 0 -3.793456 2.574055 -0.024413 25 1 0 -5.858628 3.935358 0.000865 26 1 0 4.505617 4.522544 -0.140077 27 1 0 2.981891 2.587956 -0.143036 28 1 0 6.375759 -0.067332 0.167229 29 1 0 7.886529 1.878012 0.171621 30 1 0 6.965277 4.183487 0.018678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.312165 0.000000 3 N 2.489015 1.177525 0.000000 4 C 1.329686 2.315982 3.411764 0.000000 5 S 2.633375 3.884963 5.043945 1.746186 0.000000 6 S 2.765686 3.115038 3.844259 1.743022 2.943472 7 Hg 2.737779 3.898422 4.986542 3.068023 2.482186 8 Hg 3.607656 2.922881 2.786396 3.468938 5.127942 9 C 8.043440 6.892770 5.951985 8.291067 10.006314 10 C 7.843010 6.830907 6.065354 7.865881 9.513848 11 C 6.626631 5.716720 5.101784 6.543230 8.159891 12 C 5.422826 4.412265 3.718843 5.527221 7.223565 13 C 5.709476 4.507351 3.529765 6.118563 7.862528 14 C 7.087200 5.859124 4.822430 7.517051 9.260580 15 C 5.675650 5.993448 6.446571 6.746752 6.798546 16 C 4.321456 4.764061 5.363444 5.355800 5.424526 17 C 4.216909 5.012616 5.851578 4.963760 4.601433 18 C 5.524786 6.392621 7.251158 6.128859 5.464574 19 C 6.635630 7.351694 8.081805 7.373803 6.830126 20 C 6.701503 7.184152 7.735913 7.641091 7.406812 21 H 9.088225 7.911979 6.929377 9.368392 11.087508 22 H 8.769950 7.815134 7.101635 8.690234 10.285799 23 H 6.775930 6.037981 5.611516 6.476481 7.977405 24 H 5.065864 3.789231 2.695438 5.679472 7.417003 25 H 7.538542 6.255154 5.132674 8.122538 9.866287 26 H 6.083572 6.175142 6.434387 7.262302 7.531300 27 H 3.626166 3.848658 4.339931 4.804276 5.209959 28 H 5.855165 6.871895 7.830316 6.238261 5.283693 29 H 7.620105 8.391744 9.149810 8.277674 7.582676 30 H 7.722336 8.129501 8.601189 8.698950 8.492470 6 7 8 9 10 6 S 0.000000 7 Hg 4.790670 0.000000 8 Hg 2.487697 6.288456 0.000000 9 C 7.378241 10.764076 4.919184 0.000000 10 C 6.714221 10.577918 4.397909 1.396604 0.000000 11 C 5.328424 9.344107 3.082483 2.422858 1.398617 12 C 4.584207 8.159659 2.117989 2.801302 2.425379 13 C 5.513114 8.400345 3.057700 2.424720 2.797538 14 C 6.860794 9.756709 4.379842 1.396886 2.417321 15 C 8.411321 4.380659 8.915991 12.165890 12.473447 16 C 7.034413 3.055674 7.675813 11.235597 11.428239 17 C 6.705048 2.119265 7.792609 11.802010 11.836829 18 C 7.866360 3.093269 9.124979 13.200245 13.220393 19 C 9.116704 4.406550 10.187419 13.996656 14.130048 20 C 9.359029 4.924671 10.096819 13.522157 13.788570 21 H 8.462657 11.797814 6.005083 1.085916 2.156081 22 H 7.412355 11.493190 5.235167 2.158096 1.086309 23 H 5.052925 9.423669 3.172632 3.399741 2.147804 24 H 5.384830 7.670809 3.120175 3.405670 3.882891 25 H 7.648099 10.118032 5.208551 2.157795 3.403244 26 H 8.848984 5.205945 9.062130 11.910745 12.335880 27 H 6.390002 3.122364 6.770971 10.170985 10.397467 28 H 7.933656 3.187261 9.448648 13.751033 13.671479 29 H 10.016806 5.245290 11.197794 15.072512 15.188039 30 H 10.407504 6.010357 11.051038 14.280663 14.618816 11 12 13 14 15 11 C 0.000000 12 C 1.402257 0.000000 13 C 2.425015 1.400464 0.000000 14 C 2.794731 2.422806 1.398760 0.000000 15 C 11.546716 10.164018 9.783250 10.866728 0.000000 16 C 10.423595 9.064876 8.820232 9.992093 1.398469 17 C 10.721104 9.423000 9.379289 10.640466 2.427641 18 C 12.086916 10.802748 10.778266 12.039348 2.794339 19 C 13.064488 11.736858 11.575753 12.770536 2.416519 20 C 12.820136 11.450377 11.127476 12.235709 1.396509 21 H 3.406754 3.887218 3.408524 2.156897 13.021169 22 H 2.153554 3.407438 3.883837 3.403697 13.528564 23 H 1.085329 2.169296 3.414621 3.879948 11.993781 24 H 3.411288 2.161864 1.085378 2.154920 8.760466 25 H 3.880889 3.404373 2.152690 1.086168 10.782661 26 H 11.507459 10.108330 9.583565 10.569760 1.086055 27 H 9.429028 8.056170 7.760908 8.917255 2.147536 28 H 12.477928 11.246978 11.344084 12.648299 3.879711 29 H 14.105360 12.788183 12.650693 13.851851 3.402735 30 H 13.700648 12.317339 11.913178 12.964012 2.156440 16 17 18 19 20 16 C 0.000000 17 C 1.402344 0.000000 18 C 2.421721 1.401884 0.000000 19 C 2.794009 2.427002 1.398152 0.000000 20 C 2.422969 2.805722 2.423116 1.396752 0.000000 21 H 12.146432 12.770168 14.169318 14.921890 14.391581 22 H 12.461506 12.826532 14.201804 15.143180 14.834003 23 H 10.800417 10.964021 12.295898 13.353223 13.217371 24 H 7.847374 8.487521 9.886440 10.621828 10.117978 25 H 10.026449 10.800719 12.189792 12.814761 12.170068 26 H 2.152698 3.408477 3.880379 3.402973 2.158028 27 H 1.085717 2.168145 3.412091 3.879602 3.399831 28 H 3.411733 2.167192 1.085491 2.147392 3.399963 29 H 3.880127 3.408054 2.152723 1.086131 2.157880 30 H 3.406975 3.891448 3.406945 2.156545 1.085726 21 22 23 24 25 21 H 0.000000 22 H 2.487027 0.000000 23 H 4.293936 2.464168 0.000000 24 H 4.301402 4.969196 4.317620 0.000000 25 H 2.487430 4.303813 4.966115 2.473605 0.000000 26 H 12.706827 13.408859 12.043627 8.525526 10.381823 27 H 11.072799 11.440428 9.853417 6.776399 8.943768 28 H 14.750322 14.617102 12.597780 10.508405 12.873595 29 H 16.002030 16.194434 14.367730 11.702348 13.899323 30 H 15.112655 15.676946 14.142643 10.878532 12.826318 26 27 28 29 30 26 H 0.000000 27 H 2.462596 0.000000 28 H 4.965765 4.320319 0.000000 29 H 4.303634 4.965733 2.463090 0.000000 30 H 2.487989 4.294093 4.294073 2.487430 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.558863 -0.118811 -0.033641 2 6 0 -0.382218 0.795413 -0.051993 3 7 0 -1.187572 1.654291 -0.069280 4 6 0 0.289353 -1.420805 -0.018180 5 16 0 1.649791 -2.515333 0.001304 6 16 0 -1.275388 -2.188705 -0.024601 7 80 0 3.250448 -0.618194 0.004087 8 80 0 -3.035198 -0.430479 -0.005891 9 6 0 -7.098630 2.341570 0.045485 10 6 0 -7.210523 0.949500 0.056648 11 6 0 -6.061802 0.151771 0.042560 12 6 0 -4.793715 0.749770 0.016591 13 6 0 -4.682174 2.145736 0.004786 14 6 0 -5.835375 2.937217 0.019392 15 6 0 5.021591 3.387646 -0.076408 16 6 0 4.136229 2.305126 -0.077982 17 6 0 4.626118 0.993888 0.007050 18 6 0 6.008718 0.779020 0.093820 19 6 0 6.889806 1.864611 0.095929 20 6 0 6.398132 3.169210 0.011112 21 1 0 -7.991843 2.959034 0.056490 22 1 0 -8.189926 0.479989 0.076548 23 1 0 -6.167996 -0.928310 0.051821 24 1 0 -3.704721 2.616989 -0.018693 25 1 0 -5.742208 4.019337 0.009482 26 1 0 4.631548 4.399057 -0.142975 27 1 0 3.069409 2.495351 -0.144994 28 1 0 6.409806 -0.227456 0.160340 29 1 0 7.959209 1.687263 0.163812 30 1 0 7.084107 4.010777 0.012852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4082641 0.0535285 0.0473301 Leave Link 202 at Sun Feb 17 01:36:42 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.3928811705 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 01:36:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4037 LenP2D= 14974. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1929 NPtTot= 266308 NUsed= 275050 NTot= 275066 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 01:36:51 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 01:36:53 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20939.1964168121 Leave Link 401 at Sun Feb 17 01:37:15 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275049 words used for storage of precomputed grid. IEnd= 731510 IEndB= 731510 NGot= 222822400 MDV= 222241853 LenX= 222241853 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.15145399788 DIIS: error= 1.36D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.15145399788 IErMin= 1 ErrMin= 1.36D-01 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.16D-02 MaxDP=6.92D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.15D-02 CP: 8.59D-01 E= -1524.85914395207 Delta-E= 211.292310045809 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.05D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1736.15145399788 IErMin= 1 ErrMin= 1.36D-01 ErrMax= 1.05D+00 EMaxC= 1.00D+00 BMatC= 4.31D+02 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.618D-02 Coeff: 0.994D+00 0.618D-02 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=1.98D-02 MaxDP=7.23D-01 DE= 2.11D+02 OVMax= 9.51D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 5.62D-01 3.92D-02 E= -1751.76960298912 Delta-E= -226.910459037052 Rises=F Damp=F DIIS: error= 4.64D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1751.76960298912 IErMin= 3 ErrMin= 4.64D-02 ErrMax= 4.64D-02 EMaxC= 1.00D+00 BMatC= 1.16D+00 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.204D-02 0.785D+00 Coeff: 0.213D+00 0.204D-02 0.785D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.81D-03 MaxDP=2.78D-01 DE=-2.27D+02 OVMax= 3.53D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.69D-03 CP: 5.70D-01 3.90D-02 9.23D-01 E= -1751.60931775025 Delta-E= 0.160285238873 Rises=F Damp=F DIIS: error= 5.87D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1751.76960298912 IErMin= 3 ErrMin= 4.64D-02 ErrMax= 5.87D-02 EMaxC= 1.00D+00 BMatC= 1.38D+00 BMatP= 1.16D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.154D-02 0.525D+00 0.478D+00 Coeff: -0.458D-02 0.154D-02 0.525D+00 0.478D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=2.24D-01 DE= 1.60D-01 OVMax= 3.14D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-03 CP: 5.62D-01 3.93D-02 9.72D-01 5.25D-01 E= -1752.85220950627 Delta-E= -1.242891756026 Rises=F Damp=F DIIS: error= 1.25D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.85220950627 IErMin= 5 ErrMin= 1.25D-02 ErrMax= 1.25D-02 EMaxC= 1.00D+00 BMatC= 8.01D-02 BMatP= 1.16D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-02 0.314D-03 0.235D+00 0.255D+00 0.520D+00 Coeff: -0.924D-02 0.314D-03 0.235D+00 0.255D+00 0.520D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=7.66D-02 DE=-1.24D+00 OVMax= 1.32D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.90D-04 CP: 5.60D-01 3.95D-02 9.74D-01 5.37D-01 4.55D-01 E= -1752.92258938397 Delta-E= -0.070379877699 Rises=F Damp=F DIIS: error= 7.52D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.92258938397 IErMin= 6 ErrMin= 7.52D-03 ErrMax= 7.52D-03 EMaxC= 1.00D+00 BMatC= 2.07D-02 BMatP= 8.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02-0.235D-03 0.682D-01 0.730D-01 0.336D+00 0.527D+00 Coeff: -0.394D-02-0.235D-03 0.682D-01 0.730D-01 0.336D+00 0.527D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=3.88D-02 DE=-7.04D-02 OVMax= 4.72D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-04 CP: 5.60D-01 3.96D-02 9.73D-01 5.47D-01 5.49D-01 CP: 6.02D-01 E= -1752.93830119555 Delta-E= -0.015711811576 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.93830119555 IErMin= 7 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D+00 BMatC= 6.18D-03 BMatP= 2.07D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03-0.117D-03 0.664D-02 0.499D-02 0.159D+00 0.392D+00 Coeff-Com: 0.438D+00 Coeff: -0.334D-03-0.117D-03 0.664D-02 0.499D-02 0.159D+00 0.392D+00 Coeff: 0.438D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=1.25D-02 DE=-1.57D-02 OVMax= 3.02D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 5.60D-01 3.96D-02 9.73D-01 5.39D-01 5.94D-01 CP: 6.60D-01 4.32D-01 E= -1752.94429494729 Delta-E= -0.005993751741 Rises=F Damp=F DIIS: error= 7.85D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94429494729 IErMin= 8 ErrMin= 7.85D-04 ErrMax= 7.85D-04 EMaxC= 1.00D+00 BMatC= 4.02D-04 BMatP= 6.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.242D-04-0.126D-02-0.363D-02 0.654D-01 0.181D+00 Coeff-Com: 0.268D+00 0.490D+00 Coeff: -0.100D-03 0.242D-04-0.126D-02-0.363D-02 0.654D-01 0.181D+00 Coeff: 0.268D+00 0.490D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=5.42D-03 DE=-5.99D-03 OVMax= 4.64D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 5.60D-01 3.95D-02 9.73D-01 5.40D-01 5.84D-01 CP: 6.84D-01 4.89D-01 5.68D-01 E= -1752.94466083929 Delta-E= -0.000365892003 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94466083929 IErMin= 9 ErrMin= 3.03D-04 ErrMax= 3.03D-04 EMaxC= 1.00D+00 BMatC= 3.57D-05 BMatP= 4.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-04 0.162D-04-0.111D-02-0.263D-02 0.230D-01 0.696D-01 Coeff-Com: 0.121D+00 0.284D+00 0.506D+00 Coeff: -0.499D-04 0.162D-04-0.111D-02-0.263D-02 0.230D-01 0.696D-01 Coeff: 0.121D+00 0.284D+00 0.506D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.43D-03 DE=-3.66D-04 OVMax= 2.15D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.89D-01 CP: 6.79D-01 4.97D-01 6.10D-01 5.72D-01 E= -1752.94469278136 Delta-E= -0.000031942063 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94469278136 IErMin=10 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D+00 BMatC= 7.44D-06 BMatP= 3.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-06-0.190D-05-0.401D-03-0.985D-03 0.305D-02 0.124D-01 Coeff-Com: 0.297D-01 0.885D-01 0.336D+00 0.532D+00 Coeff: -0.391D-06-0.190D-05-0.401D-03-0.985D-03 0.305D-02 0.124D-01 Coeff: 0.297D-01 0.885D-01 0.336D+00 0.532D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=4.35D-04 DE=-3.19D-05 OVMax= 6.89D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.80D-01 4.97D-01 6.11D-01 6.66D-01 5.85D-01 E= -1752.94470025481 Delta-E= -0.000007473452 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94470025481 IErMin=11 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D+00 BMatC= 3.49D-07 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05-0.986D-06-0.123D-03-0.279D-03-0.353D-03 0.107D-02 Coeff-Com: 0.542D-02 0.190D-01 0.127D+00 0.263D+00 0.585D+00 Coeff: 0.294D-05-0.986D-06-0.123D-03-0.279D-03-0.353D-03 0.107D-02 Coeff: 0.542D-02 0.190D-01 0.127D+00 0.263D+00 0.585D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=1.93D-04 DE=-7.47D-06 OVMax= 2.19D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.80D-01 4.98D-01 6.11D-01 6.76D-01 6.39D-01 CP: 6.92D-01 E= -1752.94470051551 Delta-E= -0.000000260700 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94470051551 IErMin=12 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D+00 BMatC= 1.06D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05 0.157D-07-0.244D-04-0.396D-04-0.720D-03-0.108D-02 Coeff-Com: -0.737D-03-0.992D-03 0.359D-01 0.977D-01 0.394D+00 0.476D+00 Coeff: 0.104D-05 0.157D-07-0.244D-04-0.396D-04-0.720D-03-0.108D-02 Coeff: -0.737D-03-0.992D-03 0.359D-01 0.977D-01 0.394D+00 0.476D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=4.56D-05 DE=-2.61D-07 OVMax= 1.03D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.81D-01 4.98D-01 6.11D-01 6.82D-01 6.43D-01 CP: 7.90D-01 5.55D-01 E= -1752.94470063333 Delta-E= -0.000000117828 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94470063333 IErMin=13 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D+00 BMatC= 4.63D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-06 0.397D-07-0.982D-07 0.786D-05-0.358D-03-0.657D-03 Coeff-Com: -0.907D-03-0.250D-02 0.648D-02 0.252D-01 0.145D+00 0.241D+00 Coeff-Com: 0.586D+00 Coeff: 0.569D-06 0.397D-07-0.982D-07 0.786D-05-0.358D-03-0.657D-03 Coeff: -0.907D-03-0.250D-02 0.648D-02 0.252D-01 0.145D+00 0.241D+00 Coeff: 0.586D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.54D-05 DE=-1.18D-07 OVMax= 2.29D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.81D-01 4.98D-01 6.11D-01 6.81D-01 6.48D-01 CP: 7.98D-01 6.20D-01 7.30D-01 E= -1752.94470063831 Delta-E= -0.000000004979 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94470063831 IErMin=14 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D+00 BMatC= 5.48D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-07-0.128D-07 0.496D-06 0.785D-05-0.875D-04-0.161D-03 Coeff-Com: -0.338D-03-0.118D-02-0.117D-02-0.278D-03 0.229D-01 0.576D-01 Coeff-Com: 0.291D+00 0.631D+00 Coeff: 0.883D-07-0.128D-07 0.496D-06 0.785D-05-0.875D-04-0.161D-03 Coeff: -0.338D-03-0.118D-02-0.117D-02-0.278D-03 0.229D-01 0.576D-01 Coeff: 0.291D+00 0.631D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=5.00D-06 DE=-4.98D-09 OVMax= 8.54D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.81D-01 4.98D-01 6.11D-01 6.82D-01 6.48D-01 CP: 8.02D-01 6.20D-01 7.93D-01 7.82D-01 E= -1752.94470063898 Delta-E= -0.000000000670 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94470063898 IErMin=15 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D+00 BMatC= 8.19D-11 BMatP= 5.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-07-0.126D-08-0.572D-06 0.305D-05-0.122D-04-0.174D-04 Coeff-Com: -0.803D-04-0.387D-03-0.114D-02-0.277D-02-0.310D-02 0.442D-02 Coeff-Com: 0.934D-01 0.345D+00 0.564D+00 Coeff: 0.299D-07-0.126D-08-0.572D-06 0.305D-05-0.122D-04-0.174D-04 Coeff: -0.803D-04-0.387D-03-0.114D-02-0.277D-02-0.310D-02 0.442D-02 Coeff: 0.934D-01 0.345D+00 0.564D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=1.58D-06 DE=-6.70D-10 OVMax= 3.76D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.81D-01 4.98D-01 6.11D-01 6.82D-01 6.48D-01 CP: 8.04D-01 6.23D-01 8.01D-01 8.35D-01 6.45D-01 E= -1752.94470063911 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1752.94470063911 IErMin=16 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D+00 BMatC= 1.96D-11 BMatP= 8.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-07 0.293D-08-0.498D-06 0.958D-06 0.462D-05 0.114D-04 Coeff-Com: -0.141D-05-0.791D-04-0.546D-03-0.178D-02-0.549D-02-0.604D-02 Coeff-Com: 0.148D-01 0.129D+00 0.379D+00 0.491D+00 Coeff: 0.281D-07 0.293D-08-0.498D-06 0.958D-06 0.462D-05 0.114D-04 Coeff: -0.141D-05-0.791D-04-0.546D-03-0.178D-02-0.549D-02-0.604D-02 Coeff: 0.148D-01 0.129D+00 0.379D+00 0.491D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.18D-06 DE=-1.22D-10 OVMax= 1.21D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.78D-09 CP: 5.60D-01 3.95D-02 9.73D-01 5.39D-01 5.88D-01 CP: 6.81D-01 4.98D-01 6.11D-01 6.82D-01 6.48D-01 CP: 8.04D-01 6.23D-01 8.08D-01 8.41D-01 7.17D-01 CP: 5.63D-01 E= -1752.94470063890 Delta-E= 0.000000000208 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1752.94470063911 IErMin=17 ErrMin= 5.55D-08 ErrMax= 5.55D-08 EMaxC= 1.00D+00 BMatC= 9.23D-13 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-08-0.179D-09-0.167D-06 0.303D-06 0.338D-05 0.702D-05 Coeff-Com: 0.702D-05-0.322D-05-0.172D-03-0.677D-03-0.245D-02-0.333D-02 Coeff-Com: -0.167D-02 0.318D-01 0.140D+00 0.246D+00 0.591D+00 Coeff: 0.484D-08-0.179D-09-0.167D-06 0.303D-06 0.338D-05 0.702D-05 Coeff: 0.702D-05-0.322D-05-0.172D-03-0.677D-03-0.245D-02-0.333D-02 Coeff: -0.167D-02 0.318D-01 0.140D+00 0.246D+00 0.591D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=2.93D-07 DE= 2.08D-10 OVMax= 3.79D-07 SCF Done: E(RB+HF-LYP) = -1752.94470064 A.U. after 17 cycles Convg = 0.4487D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537056825846D+03 PE=-7.813655278767D+03 EE= 2.635260871112D+03 Leave Link 502 at Sun Feb 17 01:56:13 2008, MaxMem= 222822400 cpu: 1136.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4037 LenP2D= 14974. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 01:56:22 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 01:56:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 02:01:09 2008, MaxMem= 222822400 cpu: 283.0 (Enter D:\g03w\l716.exe) Dipole = 5.51817949D-01 3.20666691D-01 3.21217004D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000402977 -0.002013380 0.000267233 2 6 -0.001725972 0.000748057 -0.000106518 3 7 0.001674248 -0.000403293 0.000110970 4 6 -0.000153949 0.005393898 -0.000620873 5 16 0.001979177 0.000056655 0.000194808 6 16 -0.001717349 -0.001456656 0.000259235 7 80 0.003426238 -0.000014072 -0.000023932 8 80 -0.002695729 -0.000006515 -0.000071793 9 6 0.001147801 -0.000562846 -0.000027749 10 6 0.001011659 0.000146615 0.000028906 11 6 -0.000578172 0.001730158 0.000035783 12 6 0.000382565 -0.001730191 -0.000023328 13 6 -0.000593012 0.000712956 -0.000186797 14 6 -0.000163914 -0.001345769 -0.000007750 15 6 0.000298659 -0.000968687 0.000111528 16 6 0.001131943 0.000372307 0.000037733 17 6 -0.001047163 -0.001316803 0.000029814 18 6 -0.000018599 0.000869764 -0.000038012 19 6 -0.000965538 0.000087816 -0.000048654 20 6 -0.000867737 -0.001135674 -0.000071837 21 1 -0.000559456 0.000361401 0.000010791 22 1 -0.000574211 -0.000180976 0.000009581 23 1 -0.000105015 -0.000714824 0.000011189 24 1 0.000497005 -0.000019728 0.000119917 25 1 -0.000034699 0.000654056 0.000012092 26 1 -0.000128328 0.000620548 -0.000018241 27 1 -0.000632867 0.000137867 -0.000069945 28 1 0.000356361 -0.000564295 0.000029615 29 1 0.000640416 0.000018513 0.000047449 30 1 0.000418613 0.000523097 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393898 RMS 0.001019288 Leave Link 716 at Sun Feb 17 02:01:11 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010757700 RMS 0.001315016 Search for a local minimum. Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 7.38D-01 RLast= 2.27D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00307 0.00340 Eigenvalues --- 0.00446 0.00478 0.00478 0.00480 0.00480 Eigenvalues --- 0.00481 0.00482 0.00483 0.00484 0.00532 Eigenvalues --- 0.00532 0.00564 0.00591 0.00608 0.00620 Eigenvalues --- 0.00628 0.00632 0.00721 0.00725 0.03059 Eigenvalues --- 0.03540 0.08690 0.12261 0.12822 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.17045 Eigenvalues --- 0.17485 0.18642 0.19916 0.21245 0.21998 Eigenvalues --- 0.22000 0.22004 0.22017 0.23436 0.23491 Eigenvalues --- 0.24105 0.24988 0.24996 0.25000 0.25010 Eigenvalues --- 0.25058 0.25211 0.25771 0.28860 0.28862 Eigenvalues --- 0.28915 0.29181 0.29191 0.29197 0.29204 Eigenvalues --- 0.29217 0.29388 0.29593 0.29686 0.29747 Eigenvalues --- 0.29773 0.29798 0.30182 0.30222 0.30230 Eigenvalues --- 0.30953 0.31673 0.32064 0.32092 0.34078 Eigenvalues --- 0.36567 0.51821 0.63961 1.361351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.84673658D-04. Quartic linear search produced a step of 0.10429. Iteration 1 RMS(Cart)= 0.05568667 RMS(Int)= 0.00026200 Iteration 2 RMS(Cart)= 0.00085256 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47963 0.00027 -0.00035 -0.00075 -0.00110 2.47853 R2 2.51274 -0.00079 -0.00010 -0.00970 -0.00980 2.50294 R3 5.17365 0.00330 0.00255 0.07410 0.07662 5.25027 R4 2.22520 -0.00146 -0.00007 -0.00220 -0.00227 2.22293 R5 3.29981 0.00195 -0.00045 0.00674 0.00632 3.30613 R6 3.29383 0.00464 -0.00021 0.01201 0.01180 3.30563 R7 4.69065 -0.00181 -0.00022 -0.00647 -0.00667 4.68398 R8 4.70107 0.00098 -0.00001 0.00582 0.00581 4.70687 R9 4.00483 -0.00157 0.00037 -0.00376 -0.00339 4.00144 R10 4.00242 -0.00087 0.00033 -0.00161 -0.00128 4.00114 R11 2.63920 -0.00045 -0.00009 -0.00117 -0.00126 2.63794 R12 2.63973 -0.00060 -0.00008 -0.00144 -0.00153 2.63820 R13 2.05208 0.00067 -0.00010 0.00149 0.00139 2.05347 R14 2.64300 -0.00067 -0.00005 -0.00151 -0.00157 2.64144 R15 2.05283 0.00059 -0.00009 0.00130 0.00121 2.05404 R16 2.64988 -0.00006 -0.00010 -0.00039 -0.00048 2.64940 R17 2.05097 0.00072 -0.00010 0.00153 0.00143 2.05240 R18 2.64649 0.00027 -0.00011 0.00038 0.00027 2.64677 R19 2.64327 -0.00052 -0.00005 -0.00086 -0.00091 2.64237 R20 2.05107 0.00043 -0.00010 0.00063 0.00053 2.05160 R21 2.05256 0.00065 -0.00009 0.00146 0.00137 2.05393 R22 2.64272 -0.00053 -0.00007 -0.00109 -0.00116 2.64156 R23 2.63902 -0.00052 -0.00008 -0.00131 -0.00139 2.63763 R24 2.05235 0.00062 -0.00009 0.00136 0.00126 2.05361 R25 2.65005 0.00006 -0.00010 -0.00007 -0.00017 2.64987 R26 2.05171 0.00065 -0.00010 0.00130 0.00120 2.05291 R27 2.64918 0.00011 -0.00010 0.00000 -0.00010 2.64908 R28 2.64212 -0.00052 -0.00006 -0.00108 -0.00114 2.64098 R29 2.05128 0.00066 -0.00009 0.00138 0.00129 2.05257 R30 2.63948 -0.00056 -0.00008 -0.00143 -0.00151 2.63797 R31 2.05249 0.00063 -0.00009 0.00139 0.00129 2.05379 R32 2.05172 0.00067 -0.00010 0.00144 0.00134 2.05307 A1 2.13769 0.00100 0.00091 0.00453 0.00546 2.14315 A2 2.55418 -0.00158 -0.00039 0.00478 0.00441 2.55859 A3 1.59130 0.00058 -0.00052 -0.00927 -0.00986 1.58144 A4 2.04426 -0.00161 0.00030 0.00236 0.00245 2.04672 A5 2.23102 0.00670 0.00005 0.00355 0.00340 2.23442 A6 2.00788 -0.00509 -0.00036 -0.00569 -0.00624 2.00164 A7 1.59414 0.00160 0.00057 0.01610 0.01669 1.61083 A8 1.90038 0.01076 0.00022 0.01003 0.01025 1.91063 A9 1.05344 -0.00057 -0.00033 -0.00897 -0.00942 1.04402 A10 2.09375 0.00177 0.00038 0.01168 0.01206 2.10581 A11 2.94774 -0.00017 0.00103 0.01488 0.01591 2.96365 A12 2.09166 0.00016 -0.00001 0.00040 0.00039 2.09205 A13 2.09530 -0.00009 0.00000 -0.00031 -0.00031 2.09499 A14 2.09622 -0.00008 0.00001 -0.00009 -0.00009 2.09614 A15 2.09744 -0.00003 0.00002 -0.00011 -0.00010 2.09734 A16 2.09808 -0.00009 0.00001 -0.00027 -0.00026 2.09781 A17 2.08767 0.00012 -0.00002 0.00038 0.00036 2.08803 A18 2.09404 0.00011 -0.00004 -0.00016 -0.00020 2.09384 A19 2.07964 -0.00011 0.00004 0.00002 0.00006 2.07970 A20 2.10951 -0.00001 0.00000 0.00014 0.00014 2.10965 A21 2.10993 0.00115 0.00017 0.00610 0.00626 2.11619 A22 2.08202 -0.00092 -0.00022 -0.00664 -0.00687 2.07515 A23 2.09124 -0.00022 0.00005 0.00054 0.00059 2.09184 A24 2.09241 -0.00011 -0.00004 -0.00129 -0.00135 2.09106 A25 2.09983 -0.00019 0.00002 -0.00134 -0.00135 2.09848 A26 2.09095 0.00030 0.00002 0.00267 0.00265 2.09360 A27 2.09959 0.00009 0.00002 0.00063 0.00066 2.10024 A28 2.09736 -0.00012 0.00001 -0.00047 -0.00047 2.09689 A29 2.08624 0.00004 -0.00003 -0.00015 -0.00020 2.08605 A30 2.09790 -0.00001 0.00002 0.00007 0.00009 2.09799 A31 2.08683 0.00013 -0.00003 0.00034 0.00030 2.08714 A32 2.09845 -0.00011 0.00002 -0.00041 -0.00039 2.09806 A33 2.09735 -0.00006 -0.00005 -0.00083 -0.00088 2.09647 A34 2.07890 -0.00001 0.00003 0.00024 0.00027 2.07917 A35 2.10694 0.00007 0.00002 0.00059 0.00060 2.10754 A36 2.07649 0.00048 -0.00002 0.00144 0.00142 2.07791 A37 2.12198 -0.00036 -0.00004 -0.00214 -0.00218 2.11979 A38 2.08472 -0.00012 0.00007 0.00070 0.00076 2.08548 A39 2.09740 -0.00003 -0.00005 -0.00068 -0.00073 2.09667 A40 2.10636 0.00013 0.00001 0.00080 0.00081 2.10717 A41 2.07943 -0.00009 0.00004 -0.00012 -0.00009 2.07934 A42 2.09821 -0.00005 0.00002 -0.00008 -0.00006 2.09815 A43 2.08724 0.00013 -0.00004 0.00033 0.00030 2.08753 A44 2.09774 -0.00009 0.00002 -0.00025 -0.00024 2.09751 A45 2.09080 0.00027 -0.00001 0.00083 0.00081 2.09161 A46 2.09629 -0.00013 0.00001 -0.00036 -0.00035 2.09593 A47 2.09610 -0.00014 0.00001 -0.00047 -0.00046 2.09564 A48 3.18822 0.00204 -0.00041 -0.00836 -0.00876 3.17945 A49 3.14268 -0.00009 -0.00008 -0.00031 -0.00039 3.14229 A50 3.14137 -0.00006 -0.00007 -0.00065 -0.00075 3.14062 D1 3.13900 0.00012 0.00242 0.01766 0.01998 -3.12421 D2 0.00451 -0.00003 0.00262 -0.02225 -0.01978 -0.01526 D3 -0.00744 0.00011 0.00122 0.02268 0.02370 0.01626 D4 3.14126 -0.00004 0.00142 -0.01724 -0.01606 3.12520 D5 3.13958 -0.00006 -0.00272 -0.00870 -0.01151 3.12807 D6 -0.00179 0.00000 -0.00265 -0.00805 -0.01076 -0.01255 D7 0.00536 -0.00007 -0.00088 -0.01630 -0.01716 -0.01180 D8 -3.13601 0.00000 -0.00081 -0.01565 -0.01640 3.13077 D9 0.00821 -0.00011 -0.00133 -0.02488 -0.02644 -0.01823 D10 -3.13958 0.00006 -0.00150 0.00995 0.00806 -3.13152 D11 -0.02679 0.00026 0.01350 0.03970 0.05314 0.02635 D12 3.12179 0.00011 0.01369 0.00047 0.01422 3.13600 D13 -0.00408 0.00006 0.00067 0.01243 0.01302 0.00894 D14 -0.05905 0.00005 0.00050 0.01188 0.01235 -0.04670 D15 3.08090 0.00007 0.00052 0.01252 0.01300 3.09390 D16 -3.11834 0.00007 0.01025 -0.02640 -0.01615 -3.13448 D17 -0.05504 -0.00003 -0.00022 -0.00099 -0.00119 -0.05623 D18 3.08484 -0.00003 -0.00017 -0.00009 -0.00023 3.08460 D19 0.00020 0.00005 0.00398 -0.00541 -0.00144 -0.00123 D20 -3.14100 0.00002 0.00448 -0.01100 -0.00652 3.13567 D21 0.00065 -0.00001 0.00018 -0.00259 -0.00241 -0.00176 D22 -3.14119 -0.00001 0.00017 -0.00205 -0.00189 3.14011 D23 -3.14156 0.00001 -0.00003 0.00140 0.00137 -3.14019 D24 -0.00021 0.00001 -0.00004 0.00194 0.00190 0.00168 D25 -0.00032 0.00001 -0.00012 0.00159 0.00148 0.00116 D26 3.14040 0.00003 -0.00045 0.00755 0.00710 -3.13569 D27 -3.14130 -0.00001 0.00009 -0.00240 -0.00230 3.13958 D28 -0.00058 0.00002 -0.00024 0.00355 0.00332 0.00274 D29 -0.00047 0.00001 -0.00012 0.00184 0.00171 0.00124 D30 3.14130 0.00000 0.00001 -0.00047 -0.00047 3.14083 D31 3.14137 0.00000 -0.00011 0.00131 0.00119 -3.14063 D32 -0.00004 0.00000 0.00001 -0.00100 -0.00099 -0.00104 D33 -3.14125 -0.00002 0.00051 -0.00570 -0.00520 3.13673 D34 -0.00005 0.00000 0.00000 -0.00009 -0.00008 -0.00012 D35 0.00016 -0.00001 0.00038 -0.00335 -0.00298 -0.00282 D36 3.14136 0.00001 -0.00013 0.00226 0.00214 -3.13968 D37 3.14158 0.00002 -0.00044 0.00462 0.00416 -3.13744 D38 0.00323 -0.00005 0.00056 -0.00986 -0.00930 -0.00607 D39 0.00037 0.00000 0.00006 -0.00090 -0.00085 -0.00047 D40 -3.13798 -0.00007 0.00105 -0.01538 -0.01431 3.13090 D41 -0.00019 0.00000 0.00000 0.00015 0.00015 -0.00004 D42 -3.14091 -0.00003 0.00033 -0.00576 -0.00544 3.13683 D43 3.13818 0.00007 -0.00099 0.01455 0.01356 -3.13144 D44 -0.00255 0.00004 -0.00066 0.00863 0.00798 0.00543 D45 -0.00107 0.00002 0.00016 0.00437 0.00453 0.00346 D46 3.13975 0.00002 0.00019 0.00409 0.00428 -3.13915 D47 3.14127 0.00001 0.00004 0.00239 0.00242 -3.13949 D48 -0.00109 0.00001 0.00006 0.00211 0.00217 0.00108 D49 0.00109 -0.00002 -0.00020 -0.00472 -0.00492 -0.00383 D50 -3.14091 -0.00001 -0.00009 -0.00170 -0.00179 3.14049 D51 -3.14126 -0.00001 -0.00007 -0.00273 -0.00280 3.13912 D52 -0.00007 0.00000 0.00004 0.00029 0.00033 0.00026 D53 3.14021 -0.00001 0.00003 -0.00094 -0.00091 3.13930 D54 0.00030 -0.00001 -0.00003 -0.00182 -0.00184 -0.00155 D55 -0.00059 -0.00001 0.00000 -0.00066 -0.00066 -0.00125 D56 -3.14051 -0.00001 -0.00005 -0.00153 -0.00159 3.14109 D57 -3.13942 -0.00001 -0.00013 -0.00125 -0.00138 -3.14080 D58 0.00188 0.00000 -0.00002 0.00045 0.00043 0.00231 D59 0.00045 0.00000 -0.00007 -0.00035 -0.00042 0.00003 D60 -3.14143 0.00001 0.00004 0.00135 0.00139 -3.14004 D61 -0.00043 0.00000 0.00004 -0.00002 0.00002 -0.00041 D62 3.14129 0.00000 0.00004 -0.00002 0.00001 3.14131 D63 3.14144 -0.00001 -0.00007 -0.00169 -0.00176 3.13968 D64 -0.00001 -0.00001 -0.00007 -0.00169 -0.00177 -0.00178 D65 -0.00034 0.00001 0.00010 0.00255 0.00265 0.00231 D66 -3.14153 0.00000 -0.00001 -0.00047 -0.00048 3.14117 D67 3.14112 0.00001 0.00010 0.00255 0.00265 -3.13941 D68 -0.00007 0.00000 -0.00001 -0.00047 -0.00048 -0.00055 Item Value Threshold Converged? Maximum Force 0.010758 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.200628 0.001800 NO RMS Displacement 0.056154 0.001200 NO Predicted change in Energy=-3.075114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 02:01:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.503518 -0.030960 0.009394 2 6 0 -0.457650 0.861357 0.022574 3 7 0 -1.288786 1.693711 0.034415 4 6 0 0.271652 -1.334893 -0.007744 5 16 0 1.662228 -2.396509 0.003296 6 16 0 -1.273518 -2.154789 0.004324 7 80 0 3.243961 -0.488142 0.002875 8 80 0 -3.107663 -0.469609 -0.000579 9 6 0 -7.230094 2.209859 0.012552 10 6 0 -7.315123 0.816568 0.024784 11 6 0 -6.151774 0.041723 0.018305 12 6 0 -4.895726 0.664337 0.000987 13 6 0 -4.810633 2.062316 -0.009929 14 6 0 -5.979375 2.829906 -0.004068 15 6 0 4.992349 3.526014 -0.058097 16 6 0 4.111562 2.440561 -0.060391 17 6 0 4.608597 1.130948 0.004247 18 6 0 5.993053 0.920710 0.069116 19 6 0 6.868772 2.009864 0.069236 20 6 0 6.370227 3.312139 0.004317 21 1 0 -8.135889 2.810113 0.018944 22 1 0 -8.286090 0.328222 0.039135 23 1 0 -6.237037 -1.040961 0.028741 24 1 0 -3.841169 2.550973 -0.013323 25 1 0 -5.907866 3.914436 -0.008088 26 1 0 4.597613 4.537355 -0.106493 27 1 0 3.042577 2.627108 -0.111764 28 1 0 6.400027 -0.085133 0.118368 29 1 0 7.940560 1.837071 0.120060 30 1 0 7.053099 4.157142 0.004950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.311582 0.000000 3 N 2.487463 1.176325 0.000000 4 C 1.324499 2.314372 3.407226 0.000000 5 S 2.634097 3.886894 5.043744 1.749528 0.000000 6 S 2.769212 3.124598 3.848648 1.749265 2.945681 7 Hg 2.778324 3.939982 5.030633 3.090585 2.478657 8 Hg 3.637738 2.965565 2.826569 3.488343 5.144396 9 C 8.051710 6.905400 5.963726 8.297101 10.014594 10 C 7.864458 6.857619 6.089845 7.886001 9.535049 11 C 6.655695 5.752813 5.135949 6.569334 8.185586 12 C 5.443835 4.442499 3.751099 5.540649 7.237095 13 C 5.711601 4.515730 3.541361 6.113155 7.859976 14 C 7.086088 5.862196 4.826390 7.511385 9.257946 15 C 5.727671 6.067075 6.543588 6.776129 6.794833 16 C 4.373930 4.835128 5.452571 5.385325 5.422226 17 C 4.266348 5.073448 5.924250 4.988948 4.596090 18 C 5.571736 6.451145 7.322836 6.150454 5.455669 19 C 6.684684 7.416044 8.163756 7.396980 6.821186 20 C 6.752378 7.254417 7.828198 7.667311 7.399589 21 H 9.094567 7.921680 6.937536 9.373822 11.095596 22 H 8.796994 7.846590 7.129295 8.717976 10.314770 23 H 6.815831 6.084419 5.653640 6.515425 8.014770 24 H 5.054028 3.782101 2.692923 5.658205 7.400353 25 H 7.528101 6.247166 5.125361 8.108138 9.855682 26 H 6.135515 6.251824 6.538796 7.294312 7.530405 27 H 3.677883 3.922692 4.433205 4.835938 5.211078 28 H 5.897765 6.923349 7.892350 6.255780 5.272802 29 H 7.668858 8.455262 9.230857 8.299990 7.573261 30 H 7.774138 8.202065 8.698069 8.726433 8.485979 6 7 8 9 10 6 S 0.000000 7 Hg 4.815115 0.000000 8 Hg 2.490771 6.351651 0.000000 9 C 7.384512 10.815966 4.916723 0.000000 10 C 6.732783 10.639408 4.399729 1.395936 0.000000 11 C 5.349975 9.410676 3.086815 2.421492 1.397787 12 C 4.589975 8.220870 2.117311 2.799651 2.424299 13 C 5.504122 8.448756 3.051367 2.424060 2.797421 14 C 6.855096 9.802011 4.374191 1.396078 2.416317 15 C 8.457926 4.378816 9.032082 12.293306 12.602454 16 C 7.079584 3.055166 7.783949 11.344236 11.541825 17 C 6.737607 2.117471 7.880512 11.887755 11.927881 18 C 7.890878 3.089783 9.206567 13.285960 13.308658 19 C 9.145788 4.402692 10.280171 14.100398 14.234072 20 C 9.397560 4.920943 10.204510 13.644919 13.911042 21 H 8.470100 11.848195 6.003334 1.086651 2.155902 22 H 7.439269 11.558972 5.239678 2.157867 1.086952 23 H 5.087015 9.497136 3.181239 3.399155 2.147720 24 H 5.360721 7.709445 3.108393 3.406148 3.883036 25 H 7.636283 10.155725 5.202024 2.157382 3.402681 26 H 8.903216 5.205762 9.189786 12.055126 12.480976 27 H 6.442724 3.123857 6.886760 10.281893 10.515638 28 H 7.948571 3.183789 9.516204 13.822387 13.745078 29 H 10.042290 5.241984 11.287097 15.175614 15.290074 30 H 10.448590 6.007346 11.164584 14.415324 14.751462 11 12 13 14 15 11 C 0.000000 12 C 1.402001 0.000000 13 C 2.425336 1.400609 0.000000 14 C 2.793598 2.421572 1.398280 0.000000 15 C 11.676369 10.294013 9.911770 10.993917 0.000000 16 C 10.540241 9.180957 8.930351 10.098602 1.397855 17 C 10.815368 9.515770 9.465175 10.723417 2.426416 18 C 12.176700 10.892010 10.864122 12.123920 2.793779 19 C 13.168553 11.841390 11.679791 12.874499 2.415758 20 C 12.942037 11.572923 11.250506 12.359016 1.395774 21 H 3.405980 3.886301 3.408425 2.156728 13.147969 22 H 2.153560 3.407198 3.884365 3.403120 13.658414 23 H 1.086086 2.169776 3.415618 3.879572 12.122867 24 H 3.411192 2.161409 1.085660 2.156343 8.887280 25 H 3.880477 3.404064 2.152736 1.086892 10.907248 26 H 11.652278 10.253550 9.728835 10.714408 1.086725 27 H 9.551818 8.178131 7.874152 9.024874 2.147678 28 H 12.552841 11.321198 11.415205 12.718571 3.879830 29 H 14.206601 12.890295 12.753845 13.955849 3.402383 30 H 13.831324 12.448860 12.047268 13.099886 2.156151 16 17 18 19 20 16 C 0.000000 17 C 1.402252 0.000000 18 C 2.422134 1.401830 0.000000 19 C 2.793656 2.425925 1.397548 0.000000 20 C 2.421859 2.803736 2.421858 1.395952 0.000000 21 H 12.253282 12.854639 14.254802 15.026070 14.514808 22 H 12.576710 12.919695 14.291461 15.247907 14.957025 23 H 10.918902 11.060992 12.386480 13.456277 13.337660 24 H 7.953636 8.568274 9.968775 10.723919 10.239740 25 H 10.127387 10.878601 12.271929 12.918043 12.292863 26 H 2.152885 3.408225 3.880492 3.402536 2.157682 27 H 1.086355 2.168957 3.413184 3.879886 3.399411 28 H 3.412941 2.168202 1.086174 2.147359 3.399317 29 H 3.880463 3.407932 2.152927 1.086816 2.157584 30 H 3.406400 3.890173 3.406216 2.156133 1.086437 21 22 23 24 25 21 H 0.000000 22 H 2.486513 0.000000 23 H 4.293775 2.464425 0.000000 24 H 4.302652 4.969979 4.317863 0.000000 25 H 2.486835 4.303384 4.966455 2.475944 0.000000 26 H 12.850726 13.554623 12.187105 8.669915 10.524390 27 H 11.180728 11.560551 9.979264 6.884871 9.043140 28 H 14.821781 14.692147 12.673477 10.575845 12.942055 29 H 16.106187 16.296851 14.467054 11.804091 14.003955 30 H 15.248608 15.809887 14.270548 11.012047 12.963244 26 27 28 29 30 26 H 0.000000 27 H 2.463170 0.000000 28 H 4.966554 4.322232 0.000000 29 H 4.303273 4.966703 2.463354 0.000000 30 H 2.487247 4.294056 4.293747 2.486678 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.546526 -0.087013 0.005013 2 6 0 -0.392459 0.828589 0.020093 3 7 0 -1.202923 1.681060 0.033683 4 6 0 0.282738 -1.384833 -0.014329 5 16 0 1.646855 -2.480259 -0.005637 6 16 0 -1.282077 -2.166598 -0.003156 7 80 0 3.274926 -0.611270 -0.003268 8 80 0 -3.074332 -0.436927 -0.004464 9 6 0 -7.129787 2.342834 0.014806 10 6 0 -7.248966 0.952029 0.024626 11 6 0 -6.104977 0.148891 0.016383 12 6 0 -4.834039 0.740536 -0.000285 13 6 0 -4.714681 2.136024 -0.008780 14 6 0 -5.864239 2.932042 -0.001165 15 6 0 5.121242 3.358890 -0.057818 16 6 0 4.214092 2.295376 -0.061705 17 6 0 4.678871 0.973852 0.000463 18 6 0 6.057773 0.729602 0.064480 19 6 0 6.959946 1.796945 0.066201 20 6 0 6.493478 3.111170 0.003739 21 1 0 -8.020583 2.965115 0.022568 22 1 0 -8.231616 0.487624 0.038462 23 1 0 -6.216771 -0.931392 0.024951 24 1 0 -3.733522 2.600757 -0.011658 25 1 0 -5.766148 4.014497 -0.003310 26 1 0 4.751419 4.379694 -0.104303 27 1 0 3.149989 2.508180 -0.112377 28 1 0 6.439965 -0.286007 0.111826 29 1 0 8.027189 1.597823 0.116347 30 1 0 7.196874 3.939165 0.005613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4158346 0.0525394 0.0466483 Leave Link 202 at Sun Feb 17 02:01:15 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1883.0023523517 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 02:01:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4011 LenP2D= 14913. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1931 NPtTot= 266308 NUsed= 275059 NTot= 275075 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 02:01:24 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 02:01:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20944.3578374676 Leave Link 401 at Sun Feb 17 02:01:48 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275058 words used for storage of precomputed grid. IEnd= 731519 IEndB= 731519 NGot= 222822400 MDV= 222241844 LenX= 222241844 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94208477128 DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94208477128 IErMin= 1 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 1.88D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.93D-04 MaxDP=7.08D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.93D-04 CP: 1.00D+00 E= -1752.94501136176 Delta-E= -0.002926590474 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94501136176 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 1.88D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.531D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=1.40D-03 DE=-2.93D-03 OVMax= 2.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.84D-05 CP: 1.00D+00 1.06D+00 E= -1752.94501621820 Delta-E= -0.000004856443 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94501621820 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 3.29D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 2.32D-05 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.380D-01 0.620D+00 0.418D+00 Coeff-En: 0.000D+00 0.455D+00 0.545D+00 Coeff: -0.135D-01 0.514D+00 0.500D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=1.59D-03 DE=-4.86D-06 OVMax= 2.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.09D+00 2.79D-01 E= -1752.94504512021 Delta-E= -0.000028902009 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94504512021 IErMin= 4 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 9.83D-06 BMatP= 2.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.126D-01 0.170D+00 0.346D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.125D-01 0.170D+00 0.346D+00 0.497D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=5.68D-04 DE=-2.89D-05 OVMax= 8.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.09D+00 4.96D-01 5.85D-01 E= -1752.94505540670 Delta-E= -0.000010286495 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94505540670 IErMin= 5 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 9.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.284D-01 0.186D+00 0.350D+00 0.439D+00 Coeff: -0.326D-02 0.284D-01 0.186D+00 0.350D+00 0.439D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=2.47D-04 DE=-1.03D-05 OVMax= 2.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.09D+00 5.06D-01 6.46D-01 5.53D-01 E= -1752.94505622187 Delta-E= -0.000000815166 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94505622187 IErMin= 6 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03-0.107D-01 0.720D-01 0.160D+00 0.307D+00 0.472D+00 Coeff: -0.144D-03-0.107D-01 0.720D-01 0.160D+00 0.307D+00 0.472D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=8.69D-05 DE=-8.15D-07 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.09D+00 5.10D-01 6.63D-01 5.91D-01 CP: 5.82D-01 E= -1752.94505634838 Delta-E= -0.000000126513 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94505634838 IErMin= 7 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.116D-01 0.154D-01 0.432D-01 0.121D+00 0.279D+00 Coeff-Com: 0.553D+00 Coeff: 0.419D-03-0.116D-01 0.154D-01 0.432D-01 0.121D+00 0.279D+00 Coeff: 0.553D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=2.17D-05 DE=-1.27D-07 OVMax= 2.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.09D+00 5.11D-01 6.65D-01 6.06D-01 CP: 6.16D-01 5.45D-01 E= -1752.94505635896 Delta-E= -0.000000010581 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94505635896 IErMin= 8 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.569D-02 0.454D-02 0.144D-01 0.488D-01 0.125D+00 Coeff-Com: 0.310D+00 0.502D+00 Coeff: 0.238D-03-0.569D-02 0.454D-02 0.144D-01 0.488D-01 0.125D+00 Coeff: 0.310D+00 0.502D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=6.38D-06 DE=-1.06D-08 OVMax= 1.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.64D-08 CP: 1.00D+00 1.09D+00 5.11D-01 6.66D-01 6.09D-01 CP: 6.14D-01 6.12D-01 6.10D-01 E= -1752.94505636011 Delta-E= -0.000000001152 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94505636011 IErMin= 9 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 9.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.858D-03-0.445D-03-0.670D-03 0.354D-02 0.154D-01 Coeff-Com: 0.658D-01 0.307D+00 0.610D+00 Coeff: 0.504D-04-0.858D-03-0.445D-03-0.670D-03 0.354D-02 0.154D-01 Coeff: 0.658D-01 0.307D+00 0.610D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=1.99D-06 DE=-1.15D-09 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.09D+00 5.11D-01 6.66D-01 6.09D-01 CP: 6.20D-01 6.11D-01 6.91D-01 6.79D-01 E= -1752.94505635998 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1752.94505636011 IErMin=10 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-05 0.202D-04-0.658D-03-0.172D-02-0.238D-02-0.257D-02 Coeff-Com: 0.904D-02 0.136D+00 0.362D+00 0.500D+00 Coeff: 0.801D-05 0.202D-04-0.658D-03-0.172D-02-0.238D-02-0.257D-02 Coeff: 0.904D-02 0.136D+00 0.362D+00 0.500D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.34D-06 DE= 1.33D-10 OVMax= 1.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.09D+00 5.11D-01 6.66D-01 6.09D-01 CP: 6.19D-01 6.12D-01 7.12D-01 7.46D-01 5.73D-01 E= -1752.94505636019 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94505636019 IErMin=11 ErrMin= 8.82D-08 ErrMax= 8.82D-08 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-05 0.124D-03-0.382D-03-0.105D-02-0.203D-02-0.366D-02 Coeff-Com: -0.324D-02 0.469D-01 0.146D+00 0.311D+00 0.506D+00 Coeff: -0.137D-05 0.124D-03-0.382D-03-0.105D-02-0.203D-02-0.366D-02 Coeff: -0.324D-02 0.469D-01 0.146D+00 0.311D+00 0.506D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=2.79D-07 DE=-2.11D-10 OVMax= 4.38D-07 SCF Done: E(RB+HF-LYP) = -1752.94505636 A.U. after 11 cycles Convg = 0.6562D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537048464900D+03 PE=-7.802880679104D+03 EE= 2.629884805492D+03 Leave Link 502 at Sun Feb 17 02:13:21 2008, MaxMem= 222822400 cpu: 691.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4011 LenP2D= 14913. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 02:13:30 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 02:13:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 02:18:14 2008, MaxMem= 222822400 cpu: 280.0 (Enter D:\g03w\l716.exe) Dipole = 5.53726641D-01 3.13094176D-01-8.49519823D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001669108 0.000232809 -0.000993772 2 6 -0.002637891 -0.001023584 -0.000325837 3 7 0.000246331 0.000834093 0.000010549 4 6 -0.001167410 0.002354119 0.002984995 5 16 0.001052644 -0.000089787 -0.000991402 6 16 -0.000562840 -0.000634680 -0.000876619 7 80 0.002001652 -0.000263456 0.000129797 8 80 -0.000631153 0.000227201 0.000109381 9 6 0.000156452 0.000024428 0.000087196 10 6 0.000065138 -0.000245258 -0.000173190 11 6 -0.000024525 0.000514723 -0.000024405 12 6 0.000644181 -0.001415139 -0.000004819 13 6 -0.000258269 0.000290377 0.000548683 14 6 0.000213635 -0.000038371 0.000128797 15 6 -0.000212330 -0.000030372 -0.000261012 16 6 0.000562319 0.000195929 0.000183897 17 6 -0.001168037 -0.001329090 -0.000150498 18 6 -0.000048919 0.000278023 -0.000084458 19 6 0.000078519 -0.000218907 -0.000077098 20 6 -0.000073919 -0.000098686 0.000324004 21 1 -0.000131871 0.000106451 -0.000050504 22 1 -0.000157536 -0.000027158 0.000013551 23 1 -0.000023754 -0.000226438 -0.000051025 24 1 0.000202292 0.000139133 -0.000342491 25 1 -0.000050138 0.000179231 -0.000145206 26 1 0.000021866 0.000197952 -0.000059599 27 1 -0.000196174 0.000024386 0.000059147 28 1 0.000116572 -0.000175674 0.000078885 29 1 0.000187752 0.000058655 -0.000038228 30 1 0.000126309 0.000159087 -0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984995 RMS 0.000702896 Leave Link 716 at Sun Feb 17 02:18:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002155355 RMS 0.000501181 Search for a local minimum. Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Trust test= 1.16D+00 RLast= 1.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00219 0.00230 0.00230 0.00305 0.00363 Eigenvalues --- 0.00477 0.00478 0.00479 0.00480 0.00480 Eigenvalues --- 0.00482 0.00483 0.00484 0.00498 0.00532 Eigenvalues --- 0.00536 0.00564 0.00605 0.00608 0.00628 Eigenvalues --- 0.00632 0.00661 0.00722 0.00726 0.02223 Eigenvalues --- 0.03237 0.08741 0.12338 0.12692 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.17131 Eigenvalues --- 0.17650 0.19165 0.20711 0.21660 0.21998 Eigenvalues --- 0.22000 0.22005 0.22019 0.23441 0.23501 Eigenvalues --- 0.24182 0.24995 0.25000 0.25006 0.25052 Eigenvalues --- 0.25172 0.25591 0.27343 0.28861 0.28864 Eigenvalues --- 0.29180 0.29191 0.29196 0.29204 0.29217 Eigenvalues --- 0.29252 0.29389 0.29590 0.29737 0.29763 Eigenvalues --- 0.29781 0.29825 0.30186 0.30222 0.30234 Eigenvalues --- 0.30997 0.31673 0.32064 0.32118 0.34115 Eigenvalues --- 0.35556 0.53819 0.63866 1.348231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09889286D-03. Quartic linear search produced a step of 0.22772. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.08872594 RMS(Int)= 0.00131824 Iteration 2 RMS(Cart)= 0.00373837 RMS(Int)= 0.00023208 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00023207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47853 0.00162 -0.00025 -0.00198 -0.00224 2.47630 R2 2.50294 -0.00014 -0.00223 -0.00904 -0.01117 2.49177 R3 5.25027 0.00197 0.01745 0.10785 0.12517 5.37544 R4 2.22293 0.00042 -0.00052 -0.00067 -0.00119 2.22174 R5 3.30613 0.00096 0.00144 0.00353 0.00511 3.31124 R6 3.30563 0.00100 0.00269 0.00887 0.01156 3.31719 R7 4.68398 -0.00098 -0.00152 -0.00925 -0.01079 4.67320 R8 4.70687 -0.00032 0.00132 0.00260 0.00393 4.71080 R9 4.00144 -0.00111 -0.00077 -0.00149 -0.00227 3.99917 R10 4.00114 -0.00091 -0.00029 -0.00020 -0.00049 4.00065 R11 2.63794 0.00022 -0.00029 -0.00046 -0.00075 2.63719 R12 2.63820 0.00006 -0.00035 -0.00092 -0.00126 2.63694 R13 2.05347 0.00017 0.00032 0.00076 0.00107 2.05455 R14 2.64144 0.00001 -0.00036 -0.00083 -0.00119 2.64024 R15 2.05404 0.00015 0.00028 0.00068 0.00095 2.05500 R16 2.64940 -0.00002 -0.00011 -0.00072 -0.00083 2.64857 R17 2.05240 0.00023 0.00033 0.00076 0.00109 2.05349 R18 2.64677 0.00049 0.00006 0.00047 0.00054 2.64731 R19 2.64237 -0.00009 -0.00021 -0.00043 -0.00064 2.64173 R20 2.05160 0.00024 0.00012 0.00019 0.00031 2.05191 R21 2.05393 0.00018 0.00031 0.00081 0.00112 2.05505 R22 2.64156 0.00006 -0.00026 -0.00049 -0.00076 2.64080 R23 2.63763 0.00013 -0.00032 -0.00067 -0.00099 2.63664 R24 2.05361 0.00018 0.00029 0.00070 0.00099 2.05460 R25 2.64987 0.00022 -0.00004 -0.00016 -0.00020 2.64967 R26 2.05291 0.00019 0.00027 0.00056 0.00083 2.05375 R27 2.64908 0.00026 -0.00002 -0.00013 -0.00016 2.64892 R28 2.64098 0.00007 -0.00026 -0.00047 -0.00073 2.64025 R29 2.05257 0.00021 0.00029 0.00071 0.00101 2.05358 R30 2.63797 0.00010 -0.00034 -0.00083 -0.00118 2.63679 R31 2.05379 0.00017 0.00029 0.00071 0.00100 2.05479 R32 2.05307 0.00020 0.00031 0.00073 0.00103 2.05410 A1 2.14315 -0.00119 0.00124 0.01058 0.01180 2.15495 A2 2.55859 0.00150 0.00101 0.00628 0.00726 2.56585 A3 1.58144 -0.00031 -0.00225 -0.01687 -0.01907 1.56237 A4 2.04672 -0.00012 0.00056 0.00715 0.00665 2.05336 A5 2.23442 0.00216 0.00077 0.00296 0.00228 2.23671 A6 2.00164 -0.00201 -0.00142 -0.00739 -0.01019 1.99145 A7 1.61083 0.00048 0.00380 0.02304 0.02708 1.63791 A8 1.91063 0.00177 0.00233 0.00464 0.00698 1.91761 A9 1.04402 -0.00004 -0.00215 -0.01230 -0.01491 1.02911 A10 2.10581 0.00147 0.00275 0.01747 0.02022 2.12603 A11 2.96365 -0.00016 0.00362 0.02643 0.03005 2.99370 A12 2.09205 0.00007 0.00009 0.00032 0.00041 2.09246 A13 2.09499 -0.00002 -0.00007 -0.00021 -0.00029 2.09470 A14 2.09614 -0.00005 -0.00002 -0.00010 -0.00012 2.09602 A15 2.09734 -0.00003 -0.00002 -0.00005 -0.00007 2.09727 A16 2.09781 -0.00004 -0.00006 -0.00014 -0.00020 2.09761 A17 2.08803 0.00006 0.00008 0.00019 0.00027 2.08830 A18 2.09384 0.00006 -0.00005 -0.00057 -0.00062 2.09322 A19 2.07970 -0.00004 0.00001 0.00049 0.00050 2.08020 A20 2.10965 -0.00003 0.00003 0.00009 0.00012 2.10976 A21 2.11619 0.00047 0.00143 0.00825 0.00967 2.12586 A22 2.07515 -0.00035 -0.00156 -0.00948 -0.01105 2.06410 A23 2.09184 -0.00011 0.00014 0.00125 0.00139 2.09322 A24 2.09106 0.00008 -0.00031 -0.00151 -0.00183 2.08924 A25 2.09848 0.00000 -0.00031 -0.00095 -0.00128 2.09720 A26 2.09360 -0.00007 0.00060 0.00257 0.00315 2.09675 A27 2.10024 -0.00008 0.00015 0.00056 0.00071 2.10095 A28 2.09689 -0.00002 -0.00011 -0.00030 -0.00042 2.09647 A29 2.08605 0.00010 -0.00004 -0.00023 -0.00029 2.08576 A30 2.09799 -0.00004 0.00002 0.00014 0.00015 2.09814 A31 2.08714 0.00012 0.00007 0.00017 0.00024 2.08738 A32 2.09806 -0.00007 -0.00009 -0.00031 -0.00040 2.09766 A33 2.09647 0.00016 -0.00020 -0.00095 -0.00115 2.09532 A34 2.07917 -0.00007 0.00006 0.00043 0.00050 2.07967 A35 2.10754 -0.00009 0.00014 0.00052 0.00065 2.10820 A36 2.07791 0.00058 0.00032 0.00207 0.00239 2.08030 A37 2.11979 -0.00031 -0.00050 -0.00313 -0.00363 2.11617 A38 2.08548 -0.00026 0.00017 0.00106 0.00124 2.08672 A39 2.09667 0.00018 -0.00017 -0.00076 -0.00093 2.09575 A40 2.10717 -0.00005 0.00019 0.00073 0.00092 2.10809 A41 2.07934 -0.00014 -0.00002 0.00003 0.00001 2.07935 A42 2.09815 -0.00007 -0.00001 -0.00004 -0.00006 2.09809 A43 2.08753 0.00013 0.00007 0.00015 0.00022 2.08775 A44 2.09751 -0.00005 -0.00005 -0.00011 -0.00016 2.09734 A45 2.09161 0.00004 0.00018 0.00057 0.00075 2.09236 A46 2.09593 -0.00002 -0.00008 -0.00024 -0.00033 2.09561 A47 2.09564 -0.00002 -0.00010 -0.00032 -0.00042 2.09522 A48 3.17945 0.00170 -0.00200 -0.01118 -0.01317 3.16628 A49 3.14229 0.00000 -0.00009 -0.00057 -0.00066 3.14163 A50 3.14062 0.00018 -0.00017 0.00028 0.00018 3.14080 D1 -3.12421 -0.00049 0.00455 -0.04366 -0.03886 3.12012 D2 -0.01526 0.00058 -0.00450 0.06391 0.05982 0.04456 D3 0.01626 -0.00051 0.00540 -0.04715 -0.04126 -0.02501 D4 3.12520 0.00057 -0.00366 0.06042 0.05742 -3.10056 D5 3.12807 0.00034 -0.00262 0.02881 0.02643 -3.12869 D6 -0.01255 0.00015 -0.00245 0.02852 0.02625 0.01370 D7 -0.01180 0.00036 -0.00391 0.03414 0.03012 0.01832 D8 3.13077 0.00018 -0.00374 0.03385 0.02993 -3.12248 D9 -0.01823 0.00056 -0.00602 0.05246 0.04707 0.02883 D10 -3.13152 -0.00045 0.00184 -0.04096 -0.03812 3.11355 D11 0.02635 -0.00070 0.01210 -0.02165 -0.00926 0.01709 D12 3.13600 0.00038 0.00324 0.08381 0.08676 -3.06042 D13 0.00894 -0.00028 0.00297 -0.02590 -0.02275 -0.01381 D14 -0.04670 -0.00020 0.00281 -0.00359 -0.00069 -0.04738 D15 3.09390 -0.00009 0.00296 -0.00371 -0.00071 3.09319 D16 -3.13448 -0.00023 -0.00368 -0.00724 -0.01092 3.13779 D17 -0.05623 0.00023 -0.00027 0.02255 0.02221 -0.03402 D18 3.08460 0.00020 -0.00005 0.02220 0.02208 3.10669 D19 -0.00123 -0.00014 -0.00033 -0.00471 -0.00503 -0.00627 D20 3.13567 -0.00006 -0.00148 0.00087 -0.00062 3.13505 D21 -0.00176 0.00003 -0.00055 0.00188 0.00133 -0.00042 D22 3.14011 0.00004 -0.00043 0.00254 0.00212 -3.14096 D23 -3.14019 -0.00005 0.00031 -0.00430 -0.00399 3.13901 D24 0.00168 -0.00005 0.00043 -0.00364 -0.00321 -0.00152 D25 0.00116 -0.00003 0.00034 -0.00178 -0.00145 -0.00029 D26 -3.13569 -0.00014 0.00162 -0.01081 -0.00919 3.13831 D27 3.13958 0.00005 -0.00052 0.00441 0.00388 -3.13972 D28 0.00274 -0.00006 0.00075 -0.00462 -0.00386 -0.00112 D29 0.00124 -0.00002 0.00039 -0.00162 -0.00122 0.00002 D30 3.14083 0.00004 -0.00011 0.00326 0.00316 -3.13919 D31 -3.14063 -0.00003 0.00027 -0.00227 -0.00200 3.14056 D32 -0.00104 0.00003 -0.00023 0.00261 0.00238 0.00135 D33 3.13673 0.00009 -0.00118 0.00684 0.00567 -3.14078 D34 -0.00012 0.00001 -0.00002 0.00123 0.00121 0.00109 D35 -0.00282 0.00003 -0.00068 0.00187 0.00121 -0.00161 D36 -3.13968 -0.00005 0.00049 -0.00373 -0.00325 3.14026 D37 -3.13744 -0.00009 0.00095 -0.00664 -0.00567 3.14007 D38 -0.00607 0.00012 -0.00212 0.00652 0.00441 -0.00166 D39 -0.00047 -0.00001 -0.00019 -0.00112 -0.00132 -0.00179 D40 3.13090 0.00021 -0.00326 0.01204 0.00877 3.13967 D41 -0.00004 0.00002 0.00003 0.00140 0.00144 0.00140 D42 3.13683 0.00013 -0.00124 0.01037 0.00914 -3.13722 D43 -3.13144 -0.00020 0.00309 -0.01171 -0.00862 -3.14006 D44 0.00543 -0.00008 0.00182 -0.00274 -0.00092 0.00451 D45 0.00346 -0.00010 0.00103 -0.00602 -0.00499 -0.00152 D46 -3.13915 -0.00008 0.00098 -0.00443 -0.00345 3.14058 D47 -3.13949 -0.00004 0.00055 -0.00245 -0.00189 -3.14138 D48 0.00108 -0.00002 0.00049 -0.00085 -0.00036 0.00072 D49 -0.00383 0.00011 -0.00112 0.00765 0.00654 0.00270 D50 3.14049 0.00003 -0.00041 0.00182 0.00141 -3.14128 D51 3.13912 0.00005 -0.00064 0.00406 0.00342 -3.14064 D52 0.00026 -0.00002 0.00008 -0.00178 -0.00170 -0.00144 D53 3.13930 0.00001 -0.00021 0.00164 0.00144 3.14074 D54 -0.00155 0.00005 -0.00042 0.00198 0.00156 0.00002 D55 -0.00125 -0.00001 -0.00015 0.00002 -0.00012 -0.00137 D56 3.14109 0.00003 -0.00036 0.00037 0.00000 3.14109 D57 -3.14080 0.00003 -0.00031 0.00073 0.00041 -3.14039 D58 0.00231 0.00000 0.00010 -0.00104 -0.00095 0.00136 D59 0.00003 0.00000 -0.00010 0.00038 0.00028 0.00031 D60 -3.14004 -0.00004 0.00032 -0.00139 -0.00107 -3.14112 D61 -0.00041 0.00001 0.00000 0.00128 0.00128 0.00087 D62 3.14131 0.00000 0.00000 0.00042 0.00042 -3.14145 D63 3.13968 0.00004 -0.00040 0.00302 0.00261 -3.14089 D64 -0.00178 0.00004 -0.00040 0.00216 0.00176 -0.00002 D65 0.00231 -0.00006 0.00060 -0.00529 -0.00468 -0.00237 D66 3.14117 0.00001 -0.00011 0.00055 0.00044 -3.14157 D67 -3.13941 -0.00006 0.00060 -0.00442 -0.00382 3.13995 D68 -0.00055 0.00002 -0.00011 0.00141 0.00130 0.00075 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.291985 0.001800 NO RMS Displacement 0.089322 0.001200 NO Predicted change in Energy=-4.568745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 02:18:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.454367 0.023544 0.098949 2 6 0 -0.513394 0.905836 0.145304 3 7 0 -1.361876 1.718647 0.186248 4 6 0 0.251137 -1.279285 0.096436 5 16 0 1.656427 -2.321275 -0.002269 6 16 0 -1.279854 -2.137997 0.089674 7 80 0 3.259187 -0.438033 -0.008100 8 80 0 -3.165418 -0.507984 0.044927 9 6 0 -7.270318 2.192378 -0.044904 10 6 0 -7.369439 0.800378 -0.038184 11 6 0 -6.214598 0.014425 -0.012347 12 6 0 -4.953260 0.625192 0.006900 13 6 0 -4.853042 2.022486 0.001516 14 6 0 -6.014388 2.800179 -0.025250 15 6 0 5.085703 3.540987 -0.005503 16 6 0 4.181523 2.475468 -0.003563 17 6 0 4.652519 1.154829 -0.012884 18 6 0 6.033224 0.913115 -0.024106 19 6 0 6.931447 1.983278 -0.025586 20 6 0 6.459288 3.296251 -0.014867 21 1 0 -8.170498 2.801651 -0.067458 22 1 0 -8.345738 0.321679 -0.054023 23 1 0 -6.310227 -1.068017 -0.009741 24 1 0 -3.877775 2.499552 0.018181 25 1 0 -5.932745 3.884562 -0.033496 26 1 0 4.712367 4.562101 0.001972 27 1 0 3.115312 2.685824 0.004737 28 1 0 6.420047 -0.102384 -0.031900 29 1 0 8.000936 1.787225 -0.034451 30 1 0 7.160487 4.126824 -0.016065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.310399 0.000000 3 N 2.485907 1.175696 0.000000 4 C 1.318587 2.315523 3.405506 0.000000 5 S 2.636924 3.891547 5.046450 1.752234 0.000000 6 S 2.771257 3.139342 3.858725 1.755382 2.943431 7 Hg 2.844562 4.007728 5.103260 3.125219 2.472949 8 Hg 3.659000 3.007024 2.868906 3.502914 5.151741 9 C 8.024667 6.880944 5.931909 8.285210 10.003082 10 C 7.863474 6.859311 6.081481 7.900399 9.550511 11 C 6.669899 5.772624 5.147108 6.594789 8.210275 12 C 5.441772 4.450880 3.758438 5.542635 7.236692 13 C 5.672199 4.483317 3.509228 6.079749 7.825692 14 C 7.040590 5.820529 4.781246 7.477542 9.223405 15 C 5.816579 6.190044 6.702907 6.827769 6.791617 16 C 4.462526 4.952590 5.598042 5.436552 5.420780 17 C 4.349345 5.174329 6.044046 5.030808 4.589116 18 C 5.650675 6.548813 7.441816 6.184955 5.442252 19 C 6.768207 7.524343 8.300247 7.435438 6.808491 20 C 6.839784 7.372790 7.981221 7.712915 7.390821 21 H 9.062773 7.891174 6.898884 9.359745 11.082286 22 H 8.806482 7.856627 7.126260 8.745970 10.345588 23 H 6.852959 6.125636 5.682437 6.565624 8.064632 24 H 4.990449 3.724936 2.639660 5.597646 7.339494 25 H 7.464596 6.186611 5.062837 8.057456 9.803515 26 H 6.224024 6.379451 6.709368 7.350733 7.531245 27 H 3.765267 4.044208 4.584058 4.892238 5.215307 28 H 5.968444 7.008602 7.995127 6.281482 5.255134 29 H 7.751069 8.561715 9.365663 8.335466 7.558677 30 H 7.862708 8.324016 8.858380 8.773698 8.477785 6 7 8 9 10 6 S 0.000000 7 Hg 4.847920 0.000000 8 Hg 2.492849 6.425205 0.000000 9 C 7.392964 10.853151 4.914288 0.000000 10 C 6.762651 10.700573 4.403693 1.395541 0.000000 11 C 5.384703 9.484584 3.094138 2.420554 1.397157 12 C 4.597388 8.281000 2.117053 2.797769 2.422941 13 C 5.484985 8.477175 3.041914 2.423683 2.797746 14 C 6.842119 9.822703 4.366405 1.395410 2.415685 15 C 8.531133 4.378215 9.191175 12.429463 12.753140 16 C 7.149782 3.056012 7.929747 11.455414 11.671840 17 C 6.785740 2.116272 7.993024 11.967939 12.027209 18 C 7.924855 3.085634 9.308023 13.364923 13.403145 19 C 9.188234 4.398698 10.399906 14.203317 14.349730 20 C 9.457077 4.917883 10.349433 13.773944 14.052176 21 H 8.479728 11.880100 6.001428 1.087220 2.155840 22 H 7.483139 11.629856 5.247271 2.157806 1.087457 23 H 5.143870 9.590129 3.194754 3.398997 2.147938 24 H 5.316123 7.717922 3.090864 3.407005 3.883567 25 H 7.611556 10.157612 5.192178 2.157016 3.402397 26 H 8.989200 5.207031 9.368410 12.214849 12.653941 27 H 6.526403 3.127194 7.046247 10.397464 10.653016 28 H 7.965361 3.178720 9.594350 13.881361 13.819007 29 H 10.077491 5.238000 11.400076 15.276631 15.402023 30 H 10.511827 6.004841 11.318545 14.559912 14.905854 11 12 13 14 15 11 C 0.000000 12 C 1.401563 0.000000 13 C 2.426177 1.400894 0.000000 14 C 2.792969 2.420246 1.397944 0.000000 15 C 11.837799 10.453841 10.054081 11.124801 0.000000 16 C 10.683451 9.320295 9.045915 10.201103 1.397453 17 C 10.926790 9.620390 9.545089 10.793064 2.425170 18 C 12.280754 10.990300 10.942675 12.194505 2.793538 19 C 13.292668 11.962095 11.784585 12.971583 2.415291 20 C 13.091897 11.720977 11.383829 12.483541 1.395249 21 H 3.405468 3.884986 3.408426 2.156523 13.276947 22 H 2.153579 3.406573 3.885197 3.402790 13.811948 23 H 1.086661 2.169929 3.416829 3.879523 12.292687 24 H 3.411382 2.161023 1.085825 2.158096 9.023806 25 H 3.880445 3.403603 2.152745 1.087484 11.023839 26 H 11.835545 10.436649 9.896802 10.870528 1.087248 27 H 9.704838 8.327549 7.995917 9.130465 2.147987 28 H 12.635199 11.396622 11.471648 12.768715 3.880119 29 H 14.325666 13.006276 12.856181 14.051884 3.402220 30 H 13.993024 12.609711 12.196451 13.241502 2.155932 16 17 18 19 20 16 C 0.000000 17 C 1.402145 0.000000 18 C 2.422843 1.401748 0.000000 19 C 2.793710 2.424871 1.397160 0.000000 20 C 2.421162 2.801804 2.420941 1.395330 0.000000 21 H 12.356492 12.928448 14.328788 15.124160 14.638239 22 H 12.711161 13.024996 14.391151 15.367306 15.100941 23 H 11.073985 11.185833 12.501435 13.588693 13.494717 24 H 8.059363 8.635691 10.037254 10.821632 10.367772 25 H 10.211996 10.931591 12.329396 13.003937 12.406004 26 H 2.153105 3.407829 3.880779 3.402264 2.157404 27 H 1.086795 2.169622 3.414314 3.880383 3.399292 28 H 3.414252 2.169125 1.086706 2.147453 3.398904 29 H 3.881050 3.407680 2.153153 1.087347 2.157364 30 H 3.406076 3.888787 3.405689 2.155769 1.086983 21 22 23 24 25 21 H 0.000000 22 H 2.486192 0.000000 23 H 4.293980 2.465060 0.000000 24 H 4.304192 4.971020 4.318003 0.000000 25 H 2.486240 4.303149 4.967001 2.478675 0.000000 26 H 13.002777 13.729473 12.377235 8.834303 10.666711 27 H 11.286635 11.702491 10.145556 6.995580 9.127199 28 H 14.876783 14.771890 12.766864 10.621568 12.980262 29 H 16.203253 16.412250 14.593232 11.900166 14.090645 30 H 15.388236 15.966326 14.437678 11.157616 13.095484 26 27 28 29 30 26 H 0.000000 27 H 2.463942 0.000000 28 H 4.967367 4.323970 0.000000 29 H 4.303016 4.967729 2.463704 0.000000 30 H 2.486580 4.294223 4.293565 2.486044 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.511651 -0.045054 0.078968 2 6 0 -0.426654 0.868300 0.129105 3 7 0 -1.248019 1.708322 0.173658 4 6 0 0.265615 -1.340421 0.066152 5 16 0 1.636111 -2.427423 -0.036260 6 16 0 -1.292810 -2.148115 0.048563 7 80 0 3.300062 -0.598057 -0.023416 8 80 0 -3.123494 -0.456535 0.010526 9 6 0 -7.136891 2.378289 -0.071026 10 6 0 -7.281844 0.990302 -0.074972 11 6 0 -6.153611 0.166531 -0.051661 12 6 0 -4.872902 0.735221 -0.024216 13 6 0 -4.726682 2.128453 -0.018889 14 6 0 -5.861685 2.944189 -0.043211 15 6 0 5.256672 3.318450 0.014132 16 6 0 4.317874 2.283337 0.005513 17 6 0 4.745128 0.947992 -0.012295 18 6 0 6.117147 0.660974 -0.021330 19 6 0 7.050143 1.700923 -0.012234 20 6 0 6.621470 3.028635 0.006911 21 1 0 -8.016432 3.017060 -0.091636 22 1 0 -8.273330 0.544182 -0.097202 23 1 0 -6.284862 -0.912158 -0.057403 24 1 0 -3.736283 2.572968 0.004150 25 1 0 -5.744332 4.025323 -0.043134 26 1 0 4.917161 4.351236 0.028143 27 1 0 3.259152 2.528665 0.012301 28 1 0 6.470324 -0.366641 -0.035579 29 1 0 8.112614 1.469785 -0.019471 30 1 0 7.349654 3.835624 0.013933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4236401 0.0514532 0.0458911 Leave Link 202 at Sun Feb 17 02:18:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.0472331449 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 02:18:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3990 LenP2D= 14847. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1931 NPtTot= 266454 NUsed= 275205 NTot= 275221 NSgBfM= 344 344 344 344. Leave Link 302 at Sun Feb 17 02:18:29 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 02:18:31 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20950.3142654896 Leave Link 401 at Sun Feb 17 02:18:52 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275204 words used for storage of precomputed grid. IEnd= 731665 IEndB= 731665 NGot= 222822400 MDV= 222241698 LenX= 222241698 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.93155245118 DIIS: error= 4.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.93155245118 IErMin= 1 ErrMin= 4.25D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 6.60D-03 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.187 Goal= None Shift= 0.000 GapD= 0.187 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.06D-04 MaxDP=1.42D-02 OVMax= 3.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.06D-04 CP: 1.00D+00 E= -1752.94474329341 Delta-E= -0.013190842229 Rises=F Damp=F DIIS: error= 7.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94474329341 IErMin= 2 ErrMin= 7.25D-04 ErrMax= 7.25D-04 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 Coeff-Com: -0.634D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.05D-05 MaxDP=3.92D-03 DE=-1.32D-02 OVMax= 4.81D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.67D-05 CP: 1.00D+00 1.06D+00 E= -1752.94487719587 Delta-E= -0.000133902462 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94487719587 IErMin= 3 ErrMin= 4.88D-04 ErrMax= 4.88D-04 EMaxC= 1.00D-01 BMatC= 8.61D-05 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.399D-01 0.530D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.397D-01 0.528D+00 0.512D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=2.53D-03 DE=-1.34D-04 OVMax= 3.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 1.09D+00 4.90D-01 E= -1752.94495356415 Delta-E= -0.000076368277 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94495356415 IErMin= 4 ErrMin= 2.21D-04 ErrMax= 2.21D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 8.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.184D-01 0.221D+00 0.345D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.195D+00 0.805D+00 Coeff: -0.183D-01 0.221D+00 0.344D+00 0.453D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=9.93D-04 DE=-7.64D-05 OVMax= 1.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.10D+00 5.53D-01 5.43D-01 E= -1752.94497517658 Delta-E= -0.000021612429 Rises=F Damp=F DIIS: error= 9.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94497517658 IErMin= 5 ErrMin= 9.02D-05 ErrMax= 9.02D-05 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.426D-01 0.134D+00 0.303D+00 0.525D+00 Coeff: -0.445D-02 0.426D-01 0.134D+00 0.303D+00 0.525D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=4.77D-04 DE=-2.16D-05 OVMax= 5.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.10D+00 5.78D-01 6.09D-01 7.25D-01 E= -1752.94497750868 Delta-E= -0.000002332104 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94497750868 IErMin= 6 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.112D-01 0.352D-01 0.140D+00 0.383D+00 0.453D+00 Coeff: 0.135D-03-0.112D-01 0.352D-01 0.140D+00 0.383D+00 0.453D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.13D-04 DE=-2.33D-06 OVMax= 2.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.10D+00 5.81D-01 6.44D-01 7.19D-01 CP: 4.89D-01 E= -1752.94497829232 Delta-E= -0.000000783641 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94497829232 IErMin= 7 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 8.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.115D-01 0.402D-02 0.413D-01 0.152D+00 0.253D+00 Coeff-Com: 0.560D+00 Coeff: 0.578D-03-0.115D-01 0.402D-02 0.413D-01 0.152D+00 0.253D+00 Coeff: 0.560D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=5.31D-05 DE=-7.84D-07 OVMax= 4.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.10D+00 5.82D-01 6.43D-01 7.38D-01 CP: 5.26D-01 5.45D-01 E= -1752.94497833256 Delta-E= -0.000000040234 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94497833256 IErMin= 8 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.586D-02 0.260D-03 0.147D-01 0.641D-01 0.120D+00 Coeff-Com: 0.335D+00 0.471D+00 Coeff: 0.323D-03-0.586D-02 0.260D-03 0.147D-01 0.641D-01 0.120D+00 Coeff: 0.335D+00 0.471D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.13D-05 DE=-4.02D-08 OVMax= 1.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.10D+00 5.81D-01 6.43D-01 7.42D-01 CP: 5.27D-01 5.88D-01 5.22D-01 E= -1752.94497833745 Delta-E= -0.000000004896 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94497833745 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.171D-02-0.386D-03 0.231D-02 0.150D-01 0.332D-01 Coeff-Com: 0.114D+00 0.276D+00 0.562D+00 Coeff: 0.104D-03-0.171D-02-0.386D-03 0.231D-02 0.150D-01 0.332D-01 Coeff: 0.114D+00 0.276D+00 0.562D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=4.62D-06 DE=-4.90D-09 OVMax= 6.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.34D-08 CP: 1.00D+00 1.10D+00 5.81D-01 6.43D-01 7.42D-01 CP: 5.32D-01 5.84D-01 5.95D-01 7.24D-01 E= -1752.94497833798 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94497833798 IErMin=10 ErrMin= 5.09D-07 ErrMax= 5.09D-07 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 4.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.833D-04-0.298D-03-0.113D-02-0.161D-02 0.326D-03 Coeff-Com: 0.144D-01 0.956D-01 0.358D+00 0.534D+00 Coeff: 0.119D-04-0.833D-04-0.298D-03-0.113D-02-0.161D-02 0.326D-03 Coeff: 0.144D-01 0.956D-01 0.358D+00 0.534D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=2.74D-06 DE=-5.22D-10 OVMax= 2.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.10D+00 5.81D-01 6.43D-01 7.42D-01 CP: 5.31D-01 5.89D-01 6.07D-01 7.93D-01 5.96D-01 E= -1752.94497833811 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94497833811 IErMin=11 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-06 0.742D-04-0.146D-03-0.824D-03-0.203D-02-0.224D-02 Coeff-Com: -0.149D-03 0.345D-01 0.159D+00 0.297D+00 0.515D+00 Coeff: -0.780D-06 0.742D-04-0.146D-03-0.824D-03-0.203D-02-0.224D-02 Coeff: -0.149D-03 0.345D-01 0.159D+00 0.297D+00 0.515D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=4.82D-07 DE=-1.31D-10 OVMax= 7.81D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.15D-09 CP: 1.00D+00 1.10D+00 5.81D-01 6.43D-01 7.42D-01 CP: 5.30D-01 5.89D-01 6.10D-01 7.95D-01 6.44D-01 CP: 6.02D-01 E= -1752.94497833790 Delta-E= 0.000000000211 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1752.94497833811 IErMin=12 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 6.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-05 0.530D-04-0.479D-04-0.339D-03-0.979D-03-0.131D-02 Coeff-Com: -0.196D-02 0.837D-02 0.463D-01 0.105D+00 0.305D+00 0.540D+00 Coeff: -0.196D-05 0.530D-04-0.479D-04-0.339D-03-0.979D-03-0.131D-02 Coeff: -0.196D-02 0.837D-02 0.463D-01 0.105D+00 0.305D+00 0.540D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.23D-07 DE= 2.11D-10 OVMax= 2.02D-07 SCF Done: E(RB+HF-LYP) = -1752.94497834 A.U. after 12 cycles Convg = 0.3336D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537038248570D+03 PE=-7.790977360637D+03 EE= 2.623946900584D+03 Leave Link 502 at Sun Feb 17 02:31:26 2008, MaxMem= 222822400 cpu: 752.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3990 LenP2D= 14847. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 02:31:35 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 02:31:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 02:36:18 2008, MaxMem= 222822400 cpu: 279.0 (Enter D:\g03w\l716.exe) Dipole = 5.99431929D-01 2.95933181D-01-8.14915362D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005057280 0.002770693 0.002088833 2 6 -0.004591738 -0.002848719 0.000681393 3 7 0.000008102 0.001565884 -0.000506106 4 6 -0.002785582 0.000010620 -0.006183481 5 16 0.000617337 -0.000621290 0.001804129 6 16 -0.000003947 -0.000186671 0.001364597 7 80 0.000415303 -0.000188511 0.000187782 8 80 0.001178694 0.000748313 0.000737448 9 6 -0.000619391 0.000382955 -0.000131781 10 6 -0.000691183 -0.000484840 0.000045403 11 6 0.000400559 -0.000470731 -0.000208143 12 6 0.001015341 -0.001162079 0.000022257 13 6 -0.000249609 -0.000161114 -0.000115040 14 6 0.000561000 0.001020222 -0.000124544 15 6 -0.000639810 0.000694296 0.000216184 16 6 0.000330878 0.000092667 -0.000100768 17 6 -0.001499552 -0.001494092 -0.000048337 18 6 -0.000054807 0.000014872 -0.000044326 19 6 0.000841671 -0.000528456 0.000120681 20 6 0.000595666 0.000671072 -0.000256804 21 1 0.000187118 -0.000095849 0.000070736 22 1 0.000163669 0.000095087 0.000024935 23 1 0.000020472 0.000147950 0.000052607 24 1 -0.000109316 0.000309156 0.000100854 25 1 -0.000071685 -0.000195089 0.000156906 26 1 0.000119358 -0.000131444 -0.000012904 27 1 0.000121242 -0.000065564 0.000015044 28 1 -0.000041835 0.000120214 -0.000002713 29 1 -0.000162094 0.000104926 0.000019934 30 1 -0.000113142 -0.000114477 0.000025223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006183481 RMS 0.001238441 Leave Link 716 at Sun Feb 17 02:36:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004066733 RMS 0.000789237 Search for a local minimum. Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 Trust test=-1.71D-01 RLast= 2.16D-01 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56080. Iteration 1 RMS(Cart)= 0.04968812 RMS(Int)= 0.00043155 Iteration 2 RMS(Cart)= 0.00123494 RMS(Int)= 0.00005730 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47630 0.00253 0.00125 0.00000 0.00125 2.47755 R2 2.49177 0.00076 0.00627 0.00000 0.00624 2.49801 R3 5.37544 0.00030 -0.07020 0.00000 -0.07017 5.30527 R4 2.22174 0.00106 0.00067 0.00000 0.00067 2.22241 R5 3.31124 0.00056 -0.00287 0.00000 -0.00290 3.30834 R6 3.31719 -0.00154 -0.00648 0.00000 -0.00648 3.31071 R7 4.67320 -0.00017 0.00605 0.00000 0.00606 4.67925 R8 4.71080 -0.00127 -0.00220 0.00000 -0.00220 4.70860 R9 3.99917 -0.00081 0.00127 0.00000 0.00127 4.00045 R10 4.00065 -0.00084 0.00027 0.00000 0.00027 4.00092 R11 2.63719 0.00062 0.00042 0.00000 0.00042 2.63761 R12 2.63694 0.00057 0.00071 0.00000 0.00071 2.63765 R13 2.05455 -0.00021 -0.00060 0.00000 -0.00060 2.05394 R14 2.64024 0.00053 0.00067 0.00000 0.00067 2.64091 R15 2.05500 -0.00019 -0.00054 0.00000 -0.00054 2.05446 R16 2.64857 0.00011 0.00046 0.00000 0.00046 2.64903 R17 2.05349 -0.00015 -0.00061 0.00000 -0.00061 2.05288 R18 2.64731 0.00062 -0.00030 0.00000 -0.00030 2.64700 R19 2.64173 0.00026 0.00036 0.00000 0.00036 2.64209 R20 2.05191 0.00004 -0.00017 0.00000 -0.00017 2.05174 R21 2.05505 -0.00020 -0.00063 0.00000 -0.00063 2.05442 R22 2.64080 0.00047 0.00043 0.00000 0.00043 2.64123 R23 2.63664 0.00060 0.00056 0.00000 0.00056 2.63719 R24 2.05460 -0.00016 -0.00056 0.00000 -0.00056 2.05405 R25 2.64967 0.00035 0.00011 0.00000 0.00011 2.64978 R26 2.05375 -0.00013 -0.00047 0.00000 -0.00047 2.05328 R27 2.64892 0.00040 0.00009 0.00000 0.00009 2.64901 R28 2.64025 0.00048 0.00041 0.00000 0.00041 2.64066 R29 2.05358 -0.00013 -0.00056 0.00000 -0.00056 2.05301 R30 2.63679 0.00059 0.00066 0.00000 0.00066 2.63745 R31 2.05479 -0.00018 -0.00056 0.00000 -0.00056 2.05423 R32 2.05410 -0.00016 -0.00058 0.00000 -0.00058 2.05352 A1 2.15495 -0.00337 -0.00662 0.00000 -0.00661 2.14834 A2 2.56585 0.00407 -0.00407 0.00000 -0.00407 2.56179 A3 1.56237 -0.00069 0.01069 0.00000 0.01068 1.57305 A4 2.05336 0.00070 -0.00373 0.00000 -0.00348 2.04988 A5 2.23671 -0.00081 -0.00128 0.00000 -0.00094 2.23576 A6 1.99145 0.00023 0.00571 0.00000 0.00605 1.99750 A7 1.63791 -0.00045 -0.01519 0.00000 -0.01524 1.62267 A8 1.91761 -0.00394 -0.00391 0.00000 -0.00391 1.91370 A9 1.02911 0.00047 0.00836 0.00000 0.00847 1.03758 A10 2.12603 0.00102 -0.01134 0.00000 -0.01134 2.11469 A11 2.99370 -0.00204 -0.01685 0.00000 -0.01685 2.97685 A12 2.09246 -0.00001 -0.00023 0.00000 -0.00023 2.09223 A13 2.09470 0.00003 0.00016 0.00000 0.00016 2.09487 A14 2.09602 -0.00002 0.00007 0.00000 0.00007 2.09609 A15 2.09727 -0.00003 0.00004 0.00000 0.00004 2.09731 A16 2.09761 0.00000 0.00011 0.00000 0.00011 2.09772 A17 2.08830 0.00003 -0.00015 0.00000 -0.00015 2.08815 A18 2.09322 0.00012 0.00035 0.00000 0.00035 2.09357 A19 2.08020 -0.00005 -0.00028 0.00000 -0.00028 2.07992 A20 2.10976 -0.00007 -0.00007 0.00000 -0.00006 2.10970 A21 2.12586 -0.00054 -0.00542 0.00000 -0.00542 2.12044 A22 2.06410 0.00072 0.00620 0.00000 0.00620 2.07030 A23 2.09322 -0.00019 -0.00078 0.00000 -0.00078 2.09244 A24 2.08924 0.00030 0.00102 0.00000 0.00102 2.09026 A25 2.09720 0.00018 0.00072 0.00000 0.00072 2.09792 A26 2.09675 -0.00048 -0.00177 0.00000 -0.00176 2.09499 A27 2.10095 -0.00019 -0.00040 0.00000 -0.00040 2.10056 A28 2.09647 0.00004 0.00023 0.00000 0.00024 2.09671 A29 2.08576 0.00015 0.00016 0.00000 0.00016 2.08592 A30 2.09814 -0.00006 -0.00009 0.00000 -0.00008 2.09806 A31 2.08738 0.00010 -0.00014 0.00000 -0.00014 2.08724 A32 2.09766 -0.00004 0.00022 0.00000 0.00022 2.09789 A33 2.09532 0.00041 0.00065 0.00000 0.00065 2.09596 A34 2.07967 -0.00016 -0.00028 0.00000 -0.00028 2.07939 A35 2.10820 -0.00025 -0.00037 0.00000 -0.00037 2.10783 A36 2.08030 0.00068 -0.00134 0.00000 -0.00134 2.07896 A37 2.11617 -0.00017 0.00203 0.00000 0.00203 2.11820 A38 2.08672 -0.00051 -0.00069 0.00000 -0.00069 2.08602 A39 2.09575 0.00042 0.00052 0.00000 0.00052 2.09626 A40 2.10809 -0.00021 -0.00052 0.00000 -0.00052 2.10757 A41 2.07935 -0.00022 0.00000 0.00000 0.00000 2.07935 A42 2.09809 -0.00009 0.00003 0.00000 0.00003 2.09812 A43 2.08775 0.00012 -0.00012 0.00000 -0.00012 2.08763 A44 2.09734 -0.00003 0.00009 0.00000 0.00009 2.09744 A45 2.09236 -0.00017 -0.00042 0.00000 -0.00042 2.09194 A46 2.09561 0.00007 0.00018 0.00000 0.00018 2.09579 A47 2.09522 0.00010 0.00024 0.00000 0.00024 2.09546 A48 3.16628 0.00255 0.00739 0.00000 0.00739 3.17367 A49 3.14163 0.00052 0.00037 0.00000 0.00037 3.14200 A50 3.14080 -0.00009 -0.00010 0.00000 -0.00012 3.14068 D1 3.12012 0.00048 0.02180 0.00000 0.02173 -3.14134 D2 0.04456 -0.00189 -0.03355 0.00000 -0.03366 0.01090 D3 -0.02501 0.00073 0.02314 0.00000 0.02301 -0.00200 D4 -3.10056 -0.00163 -0.03220 0.00000 -0.03238 -3.13295 D5 -3.12869 -0.00020 -0.01482 0.00000 -0.01489 3.13961 D6 0.01370 -0.00011 -0.01472 0.00000 -0.01477 -0.00107 D7 0.01832 -0.00054 -0.01689 0.00000 -0.01686 0.00145 D8 -3.12248 -0.00046 -0.01679 0.00000 -0.01674 -3.13922 D9 0.02883 -0.00084 -0.02639 0.00000 -0.02657 0.00227 D10 3.11355 0.00115 0.02138 0.00000 0.02111 3.13466 D11 0.01709 -0.00008 0.00519 0.00000 0.00512 0.02221 D12 -3.06042 -0.00239 -0.04866 0.00000 -0.04858 -3.10901 D13 -0.01381 0.00041 0.01276 0.00000 0.01272 -0.00110 D14 -0.04738 0.00023 0.00038 0.00000 0.00036 -0.04702 D15 3.09319 0.00022 0.00040 0.00000 0.00038 3.09358 D16 3.13779 -0.00061 0.00612 0.00000 0.00612 -3.13928 D17 -0.03402 -0.00023 -0.01245 0.00000 -0.01244 -0.04646 D18 3.10669 -0.00023 -0.01239 0.00000 -0.01237 3.09432 D19 -0.00627 -0.00026 0.00282 0.00000 0.00282 -0.00344 D20 3.13505 -0.00028 0.00035 0.00000 0.00035 3.13540 D21 -0.00042 -0.00001 -0.00075 0.00000 -0.00075 -0.00117 D22 -3.14096 -0.00004 -0.00119 0.00000 -0.00119 3.14104 D23 3.13901 0.00006 0.00224 0.00000 0.00224 3.14125 D24 -0.00152 0.00003 0.00180 0.00000 0.00180 0.00027 D25 -0.00029 0.00002 0.00081 0.00000 0.00081 0.00052 D26 3.13831 0.00011 0.00515 0.00000 0.00516 -3.13972 D27 -3.13972 -0.00005 -0.00218 0.00000 -0.00218 3.14129 D28 -0.00112 0.00003 0.00217 0.00000 0.00217 0.00104 D29 0.00002 0.00001 0.00069 0.00000 0.00068 0.00070 D30 -3.13919 -0.00004 -0.00177 0.00000 -0.00178 -3.14096 D31 3.14056 0.00004 0.00112 0.00000 0.00112 -3.14151 D32 0.00135 -0.00001 -0.00134 0.00000 -0.00134 0.00001 D33 -3.14078 -0.00004 -0.00318 0.00000 -0.00318 3.13922 D34 0.00109 -0.00003 -0.00068 0.00000 -0.00068 0.00041 D35 -0.00161 0.00001 -0.00068 0.00000 -0.00068 -0.00230 D36 3.14026 0.00003 0.00182 0.00000 0.00182 -3.14110 D37 3.14007 0.00005 0.00318 0.00000 0.00317 -3.13994 D38 -0.00166 -0.00005 -0.00248 0.00000 -0.00248 -0.00413 D39 -0.00179 0.00003 0.00074 0.00000 0.00074 -0.00105 D40 3.13967 -0.00007 -0.00492 0.00000 -0.00491 3.13475 D41 0.00140 -0.00003 -0.00081 0.00000 -0.00081 0.00059 D42 -3.13722 -0.00012 -0.00512 0.00000 -0.00512 3.14085 D43 -3.14006 0.00007 0.00483 0.00000 0.00483 -3.13523 D44 0.00451 -0.00001 0.00052 0.00000 0.00052 0.00503 D45 -0.00152 0.00004 0.00280 0.00000 0.00279 0.00127 D46 3.14058 0.00002 0.00194 0.00000 0.00193 -3.14067 D47 -3.14138 0.00000 0.00106 0.00000 0.00106 -3.14032 D48 0.00072 -0.00002 0.00020 0.00000 0.00020 0.00092 D49 0.00270 -0.00008 -0.00367 0.00000 -0.00367 -0.00096 D50 -3.14128 -0.00001 -0.00079 0.00000 -0.00079 3.14111 D51 -3.14064 -0.00003 -0.00192 0.00000 -0.00192 3.14063 D52 -0.00144 0.00003 0.00095 0.00000 0.00095 -0.00049 D53 3.14074 0.00000 -0.00081 0.00000 -0.00081 3.13993 D54 0.00002 0.00000 -0.00088 0.00000 -0.00087 -0.00086 D55 -0.00137 0.00002 0.00007 0.00000 0.00007 -0.00131 D56 3.14109 0.00002 0.00000 0.00000 0.00000 3.14109 D57 -3.14039 -0.00001 -0.00023 0.00000 -0.00023 -3.14062 D58 0.00136 -0.00001 0.00053 0.00000 0.00053 0.00190 D59 0.00031 0.00000 -0.00016 0.00000 -0.00016 0.00015 D60 -3.14112 -0.00001 0.00060 0.00000 0.00060 -3.14052 D61 0.00087 -0.00003 -0.00072 0.00000 -0.00072 0.00015 D62 -3.14145 -0.00001 -0.00024 0.00000 -0.00024 3.14149 D63 -3.14089 -0.00002 -0.00147 0.00000 -0.00146 3.14083 D64 -0.00002 0.00000 -0.00098 0.00000 -0.00098 -0.00101 D65 -0.00237 0.00007 0.00263 0.00000 0.00263 0.00025 D66 -3.14157 0.00000 -0.00025 0.00000 -0.00025 3.14137 D67 3.13995 0.00005 0.00214 0.00000 0.00214 -3.14109 D68 0.00075 -0.00002 -0.00073 0.00000 -0.00073 0.00002 Item Value Threshold Converged? Maximum Force 0.004067 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.164458 0.001800 NO RMS Displacement 0.049920 0.001200 NO Predicted change in Energy=-1.260114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 02:36:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.482158 -0.006683 0.047921 2 6 0 -0.481942 0.881365 0.075625 3 7 0 -1.320768 1.705297 0.100079 4 6 0 0.262634 -1.310177 0.037610 5 16 0 1.660375 -2.363686 0.000422 6 16 0 -1.276379 -2.147287 0.041925 7 80 0 3.251268 -0.466216 -0.002256 8 80 0 -3.133560 -0.486303 0.019652 9 6 0 -7.248880 2.201993 -0.012653 10 6 0 -7.340003 0.809246 -0.002277 11 6 0 -6.180194 0.029618 0.005534 12 6 0 -4.921734 0.647147 0.003803 13 6 0 -4.830096 2.044850 -0.005257 14 6 0 -5.995784 2.816779 -0.013808 15 6 0 5.033782 3.532949 -0.034715 16 6 0 4.142604 2.456237 -0.035390 17 6 0 4.628645 1.141355 -0.003341 18 6 0 6.011991 0.916891 0.028234 19 6 0 6.897677 1.997736 0.027873 20 6 0 6.410259 3.305156 -0.003711 21 1 0 -8.152390 2.806131 -0.019039 22 1 0 -8.313395 0.325042 -0.000811 23 1 0 -6.269958 -1.052980 0.012972 24 1 0 -3.858058 2.528515 -0.000220 25 1 0 -5.919959 3.901265 -0.020118 26 1 0 4.648114 4.548905 -0.058485 27 1 0 3.074421 2.653552 -0.060651 28 1 0 6.410454 -0.093518 0.052356 29 1 0 7.968872 1.814414 0.052576 30 1 0 7.101249 4.143845 -0.003703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.311063 0.000000 3 N 2.486793 1.176049 0.000000 4 C 1.321890 2.314885 3.406486 0.000000 5 S 2.635510 3.889156 5.045172 1.750698 0.000000 6 S 2.770320 3.131294 3.853278 1.751951 2.945009 7 Hg 2.807430 3.969748 5.062555 3.105768 2.476154 8 Hg 3.647499 2.984079 2.845310 3.494742 5.148470 9 C 8.040576 6.895165 5.949951 8.292207 10.011014 10 C 7.864761 6.858883 6.086425 7.892631 9.543286 11 C 6.662586 5.761985 5.141095 6.580738 8.197710 12 C 5.443482 4.446546 3.754452 5.541654 7.238044 13 C 5.694880 4.501854 3.527290 6.098684 7.846110 14 C 7.066787 5.844337 4.806676 7.496812 9.244143 15 C 5.766550 6.120970 6.613531 6.798893 6.793483 16 C 4.412685 4.886612 5.516403 5.407899 5.421660 17 C 4.302787 5.117805 5.976977 5.007369 4.593033 18 C 5.606464 6.494203 7.375372 6.165633 5.449727 19 C 6.721382 7.463734 8.223963 7.413918 6.815576 20 C 6.790680 7.306401 7.895512 7.687412 7.395754 21 H 9.081400 7.908821 6.920771 9.368021 11.091336 22 H 8.801941 7.851560 7.128261 8.730617 10.329828 23 H 6.832790 6.103011 5.666582 6.537699 8.037928 24 H 5.026631 3.757262 2.669380 5.631792 7.374736 25 H 7.500920 6.221012 5.097968 8.086218 9.834200 26 H 6.174131 6.307639 6.613532 7.319188 7.530867 27 H 3.715975 3.975794 4.499190 4.860756 5.213054 28 H 5.928934 6.961039 7.937872 6.267071 5.264942 29 H 7.705018 8.502197 9.290402 8.315611 7.566794 30 H 7.812932 8.255595 8.768561 8.747269 8.482398 6 7 8 9 10 6 S 0.000000 7 Hg 4.829859 0.000000 8 Hg 2.491683 6.384897 0.000000 9 C 7.388503 10.833862 4.915672 0.000000 10 C 6.746153 10.667794 4.401487 1.395763 0.000000 11 C 5.365412 9.444491 3.090041 2.421081 1.397511 12 C 4.593357 8.248490 2.117198 2.798825 2.423703 13 C 5.495921 8.462501 3.047227 2.423894 2.797563 14 C 6.849660 9.812551 4.370788 1.395784 2.416040 15 C 8.490529 4.378553 9.102901 12.354582 12.670050 16 C 7.110822 3.055538 7.848830 11.394344 11.600170 17 C 6.759181 2.116945 7.931055 11.924791 11.973255 18 C 7.906309 3.087962 9.252574 13.323057 13.352463 19 C 9.164966 4.400939 10.334226 14.148089 14.287230 20 C 9.424204 4.919601 10.269381 13.703617 13.974952 21 H 8.474644 11.863893 6.002522 1.086901 2.155876 22 H 7.458809 11.591700 5.243032 2.157840 1.087174 23 H 5.112159 9.539301 3.187187 3.399087 2.147816 24 H 5.341345 7.714334 3.100712 3.406530 3.883276 25 H 7.625724 10.158082 5.197726 2.157223 3.402562 26 H 8.941403 5.206321 9.268974 12.126358 12.557992 27 H 6.479818 3.125323 6.957310 10.333283 10.576630 28 H 7.956475 3.181563 9.552149 13.851029 13.780169 29 H 10.058323 5.240235 11.338358 15.222826 15.341937 30 H 10.476883 6.006248 11.233437 14.480920 14.821245 11 12 13 14 15 11 C 0.000000 12 C 1.401808 0.000000 13 C 2.425705 1.400733 0.000000 14 C 2.793322 2.420990 1.398132 0.000000 15 C 11.748541 10.365406 9.975540 11.052812 0.000000 16 C 10.604260 9.243191 8.982177 10.144820 1.397679 17 C 10.865867 9.563161 9.501795 10.755726 2.425869 18 C 12.224449 10.937080 10.900655 12.157220 2.793674 19 C 13.225154 11.896350 11.727914 12.919516 2.415554 20 C 13.009564 11.639551 11.310790 12.415656 1.395543 21 H 3.405757 3.885726 3.408426 2.156639 13.206197 22 H 2.153569 3.406924 3.884730 3.402975 13.727306 23 H 1.086338 2.169844 3.416151 3.879552 12.198670 24 H 3.411281 2.161242 1.085732 2.157116 8.948457 25 H 3.880468 3.403867 2.152742 1.087152 10.959941 26 H 11.733726 10.334873 9.803550 10.784008 1.086955 27 H 9.619632 8.244290 7.928113 9.071794 2.147814 28 H 12.591338 11.356471 11.442286 12.743192 3.879958 29 H 14.261269 12.943439 12.801173 14.000741 3.402313 30 H 13.904088 12.521145 12.114569 13.164097 2.156055 16 17 18 19 20 16 C 0.000000 17 C 1.402205 0.000000 18 C 2.422445 1.401794 0.000000 19 C 2.793680 2.425462 1.397378 0.000000 20 C 2.421554 2.802888 2.421455 1.395679 0.000000 21 H 12.299983 12.889010 14.289897 15.071835 14.571205 22 H 12.637052 12.967759 14.337636 15.302791 15.022219 23 H 10.988102 11.117325 12.438927 13.516423 13.408263 24 H 8.001066 8.599323 10.000801 10.768860 10.297646 25 H 10.165802 10.903690 12.299604 12.958299 12.344631 26 H 2.152982 3.408052 3.880619 3.402418 2.157560 27 H 1.086548 2.169249 3.413680 3.880105 3.399360 28 H 3.413517 2.168607 1.086408 2.147400 3.399136 29 H 3.880721 3.407821 2.153026 1.087049 2.157487 30 H 3.406259 3.889565 3.405985 2.155974 1.086677 21 22 23 24 25 21 H 0.000000 22 H 2.486374 0.000000 23 H 4.293869 2.464705 0.000000 24 H 4.303337 4.970444 4.317932 0.000000 25 H 2.486577 4.303287 4.966703 2.477151 0.000000 26 H 12.918658 13.632500 12.271533 8.743017 10.587969 27 H 11.227924 11.623592 10.052921 6.933870 9.080600 28 H 14.848889 14.729893 12.716720 10.598121 12.961584 29 H 16.151895 16.350329 14.524730 11.848586 14.044923 30 H 15.312191 15.880632 14.345606 11.077712 13.023478 26 27 28 29 30 26 H 0.000000 27 H 2.463509 0.000000 28 H 4.966912 4.322995 0.000000 29 H 4.303162 4.967154 2.463508 0.000000 30 H 2.486954 4.294130 4.293668 2.486400 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.531357 -0.068254 0.036738 2 6 0 -0.407319 0.846541 0.067143 3 7 0 -1.222578 1.693721 0.094163 4 6 0 0.275131 -1.364973 0.020642 5 16 0 1.642615 -2.457366 -0.019466 6 16 0 -1.286908 -2.158301 0.019680 7 80 0 3.286449 -0.605584 -0.012302 8 80 0 -3.096423 -0.445455 0.002397 9 6 0 -7.134159 2.358092 -0.023070 10 6 0 -7.264581 0.968443 -0.018717 11 6 0 -6.127257 0.156348 -0.012927 12 6 0 -4.851862 0.738095 -0.010628 13 6 0 -4.720787 2.132679 -0.013643 14 6 0 -5.864204 2.937247 -0.020213 15 6 0 5.181202 3.341752 -0.025768 16 6 0 4.259982 2.290648 -0.032016 17 6 0 4.708665 0.962441 -0.005016 18 6 0 6.085082 0.698872 0.027148 19 6 0 7.000930 1.754267 0.032371 20 6 0 6.550660 3.075051 0.005802 21 1 0 -8.020243 2.987525 -0.027895 22 1 0 -8.251256 0.511918 -0.020395 23 1 0 -6.247559 -0.923305 -0.010192 24 1 0 -3.735488 2.588676 -0.005466 25 1 0 -5.757783 4.019176 -0.021827 26 1 0 4.824402 4.368284 -0.045649 27 1 0 3.197827 2.518153 -0.057629 28 1 0 6.454828 -0.322479 0.047419 29 1 0 8.066491 1.540666 0.057490 30 1 0 7.265053 3.893885 0.010147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4193776 0.0520443 0.0463015 Leave Link 202 at Sun Feb 17 02:36:25 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1880.2922679864 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 02:36:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4000 LenP2D= 14885. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1931 NPtTot= 266308 NUsed= 275059 NTot= 275075 NSgBfM= 345 345 345 345. Leave Link 302 at Sun Feb 17 02:36:33 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 02:36:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20947.0513170353 Leave Link 401 at Sun Feb 17 02:36:57 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275058 words used for storage of precomputed grid. IEnd= 731519 IEndB= 731519 NGot= 222822400 MDV= 222241844 LenX= 222241844 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94094251538 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94094251538 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.182 Goal= None Shift= 0.000 GapD= 0.182 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.28D-04 MaxDP=7.96D-03 OVMax= 1.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -1752.94511047970 Delta-E= -0.004167964315 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94511047970 IErMin= 2 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.631D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=2.20D-03 DE=-4.17D-03 OVMax= 2.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 1.06D+00 E= -1752.94515124249 Delta-E= -0.000040762794 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94515124249 IErMin= 3 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.405D-01 0.539D+00 0.502D+00 Coeff-En: 0.000D+00 0.469D-01 0.953D+00 Coeff: -0.404D-01 0.537D+00 0.503D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=1.41D-03 DE=-4.08D-05 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.09D+00 4.86D-01 E= -1752.94517624726 Delta-E= -0.000025004762 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94517624726 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 8.59D-06 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.193D-01 0.234D+00 0.350D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.214D+00 0.786D+00 Coeff: -0.193D-01 0.233D+00 0.350D+00 0.436D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.34D-04 DE=-2.50D-05 OVMax= 9.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 1.10D+00 5.44D-01 5.42D-01 E= -1752.94518416090 Delta-E= -0.000007913648 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94518416090 IErMin= 5 ErrMin= 4.90D-05 ErrMax= 4.90D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.456D-01 0.136D+00 0.291D+00 0.532D+00 Coeff: -0.470D-02 0.456D-01 0.136D+00 0.291D+00 0.532D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=2.76D-04 DE=-7.91D-06 OVMax= 2.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 1.10D+00 5.73D-01 5.97D-01 7.29D-01 E= -1752.94518496378 Delta-E= -0.000000802876 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94518496378 IErMin= 6 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.110D-01 0.348D-01 0.130D+00 0.375D+00 0.472D+00 Coeff: 0.127D-03-0.110D-01 0.348D-01 0.130D+00 0.375D+00 0.472D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.10D-04 DE=-8.03D-07 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 1.10D+00 5.75D-01 6.36D-01 7.27D-01 CP: 4.96D-01 E= -1752.94518520232 Delta-E= -0.000000238543 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94518520232 IErMin= 7 ErrMin= 4.58D-06 ErrMax= 4.58D-06 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.116D-01 0.406D-02 0.387D-01 0.149D+00 0.266D+00 Coeff-Com: 0.554D+00 Coeff: 0.583D-03-0.116D-01 0.406D-02 0.387D-01 0.149D+00 0.266D+00 Coeff: 0.554D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=3.05D-05 DE=-2.39D-07 OVMax= 3.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.10D+00 5.76D-01 6.34D-01 7.45D-01 CP: 5.35D-01 5.43D-01 E= -1752.94518521590 Delta-E= -0.000000013576 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94518521590 IErMin= 8 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.596D-02 0.208D-03 0.136D-01 0.620D-01 0.126D+00 Coeff-Com: 0.333D+00 0.471D+00 Coeff: 0.329D-03-0.596D-02 0.208D-03 0.136D-01 0.620D-01 0.126D+00 Coeff: 0.333D+00 0.471D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=7.73D-06 DE=-1.36D-08 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.10D+00 5.76D-01 6.34D-01 7.49D-01 CP: 5.39D-01 5.84D-01 5.13D-01 E= -1752.94518521746 Delta-E= -0.000000001566 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94518521746 IErMin= 9 ErrMin= 7.53D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.178D-02-0.398D-03 0.226D-02 0.147D-01 0.356D-01 Coeff-Com: 0.115D+00 0.273D+00 0.562D+00 Coeff: 0.108D-03-0.178D-02-0.398D-03 0.226D-02 0.147D-01 0.356D-01 Coeff: 0.115D+00 0.273D+00 0.562D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=2.80D-06 DE=-1.57D-09 OVMax= 3.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.10D+00 5.76D-01 6.34D-01 7.49D-01 CP: 5.43D-01 5.81D-01 5.78D-01 7.35D-01 E= -1752.94518521759 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94518521759 IErMin=10 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.845D-04-0.297D-03-0.104D-02-0.168D-02 0.340D-03 Coeff-Com: 0.139D-01 0.925D-01 0.360D+00 0.537D+00 Coeff: 0.120D-04-0.845D-04-0.297D-03-0.104D-02-0.168D-02 0.340D-03 Coeff: 0.139D-01 0.925D-01 0.360D+00 0.537D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.57D-06 DE=-1.24D-10 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.10D+00 5.76D-01 6.34D-01 7.49D-01 CP: 5.42D-01 5.86D-01 5.93D-01 8.02D-01 5.94D-01 E= -1752.94518521762 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94518521762 IErMin=11 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-06 0.764D-04-0.144D-03-0.756D-03-0.202D-02-0.236D-02 Coeff-Com: -0.599D-03 0.327D-01 0.157D+00 0.296D+00 0.520D+00 Coeff: -0.913D-06 0.764D-04-0.144D-03-0.756D-03-0.202D-02-0.236D-02 Coeff: -0.599D-03 0.327D-01 0.157D+00 0.296D+00 0.520D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.30D-09 MaxDP=3.27D-07 DE=-3.23D-11 OVMax= 4.69D-07 SCF Done: E(RB+HF-LYP) = -1752.94518522 A.U. after 11 cycles Convg = 0.6299D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537043159885D+03 PE=-7.797463416443D+03 EE= 2.627182803354D+03 Leave Link 502 at Sun Feb 17 02:48:31 2008, MaxMem= 222822400 cpu: 692.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 4000 LenP2D= 14885. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 02:48:40 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 02:48:42 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 02:53:23 2008, MaxMem= 222822400 cpu: 279.0 (Enter D:\g03w\l716.exe) Dipole = 5.74069581D-01 3.05149703D-01-3.97916325D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003193578 0.001275677 0.000387634 2 6 -0.003542439 -0.001821538 0.000112988 3 7 0.000139663 0.001136202 -0.000214657 4 6 -0.001824294 0.001327322 -0.001058798 5 16 0.000793160 -0.000272421 0.000251240 6 16 -0.000276566 -0.000396311 0.000112056 7 80 0.001260095 -0.000242552 0.000137737 8 80 0.000191137 0.000457597 0.000376877 9 6 -0.000188088 0.000177972 -0.000002861 10 6 -0.000264293 -0.000352266 -0.000070479 11 6 0.000164824 0.000081007 -0.000106720 12 6 0.000815186 -0.001298073 0.000002691 13 6 -0.000255121 0.000095212 0.000258802 14 6 0.000362692 0.000427685 0.000015019 15 6 -0.000409424 0.000291370 -0.000058057 16 6 0.000460962 0.000150465 0.000061148 17 6 -0.001327994 -0.001384718 -0.000103988 18 6 -0.000051960 0.000156524 -0.000068874 19 6 0.000412818 -0.000348132 0.000017065 20 6 0.000228966 0.000226873 0.000067809 21 1 0.000009641 0.000018291 0.000000147 22 1 -0.000016253 0.000027559 0.000015879 23 1 -0.000004328 -0.000061900 -0.000006135 24 1 0.000071238 0.000206312 -0.000149196 25 1 -0.000056773 0.000014117 -0.000013000 26 1 0.000066712 0.000054178 -0.000033937 27 1 -0.000054668 -0.000014928 0.000042825 28 1 0.000046628 -0.000047325 0.000038075 29 1 0.000032534 0.000077978 -0.000017098 30 1 0.000022366 0.000037822 0.000005806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542439 RMS 0.000717504 Leave Link 716 at Sun Feb 17 02:53:25 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002710070 RMS 0.000481689 Search for a local minimum. Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 12 Eigenvalues --- 0.00229 0.00230 0.00234 0.00307 0.00380 Eigenvalues --- 0.00478 0.00478 0.00480 0.00480 0.00480 Eigenvalues --- 0.00482 0.00483 0.00484 0.00532 0.00532 Eigenvalues --- 0.00564 0.00593 0.00608 0.00625 0.00629 Eigenvalues --- 0.00632 0.00721 0.00725 0.01882 0.02790 Eigenvalues --- 0.03705 0.08765 0.12392 0.12672 0.14752 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16064 Eigenvalues --- 0.17184 0.18247 0.20101 0.21963 0.21987 Eigenvalues --- 0.21999 0.22001 0.22039 0.22856 0.23443 Eigenvalues --- 0.23532 0.24340 0.25000 0.25004 0.25013 Eigenvalues --- 0.25114 0.25344 0.26267 0.28861 0.28866 Eigenvalues --- 0.29181 0.29190 0.29197 0.29204 0.29217 Eigenvalues --- 0.29386 0.29444 0.29595 0.29743 0.29773 Eigenvalues --- 0.29791 0.30042 0.30195 0.30222 0.30260 Eigenvalues --- 0.30952 0.31667 0.32044 0.32065 0.33509 Eigenvalues --- 0.37974 0.54932 0.67121 1.439081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.29738406D-04. Quartic linear search produced a step of -0.00097. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.05116633 RMS(Int)= 0.00031421 Iteration 2 RMS(Cart)= 0.00081373 RMS(Int)= 0.00002235 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47755 0.00204 0.00000 0.00598 0.00598 2.48353 R2 2.49801 0.00016 0.00000 -0.00477 -0.00475 2.49326 R3 5.30527 0.00119 -0.00005 0.05413 0.05407 5.35934 R4 2.22241 0.00069 0.00000 -0.00037 -0.00037 2.22204 R5 3.30834 0.00073 0.00000 0.00802 0.00803 3.31637 R6 3.31071 -0.00020 0.00000 0.00439 0.00439 3.31510 R7 4.67925 -0.00062 0.00000 -0.00719 -0.00719 4.67206 R8 4.70860 -0.00076 0.00000 -0.00332 -0.00332 4.70528 R9 4.00045 -0.00098 0.00000 -0.00812 -0.00812 3.99232 R10 4.00092 -0.00089 0.00000 -0.00655 -0.00655 3.99437 R11 2.63761 0.00039 0.00000 0.00031 0.00029 2.63790 R12 2.63765 0.00028 0.00000 -0.00030 -0.00030 2.63735 R13 2.05394 0.00000 0.00000 0.00058 0.00058 2.05453 R14 2.64091 0.00024 0.00000 -0.00038 -0.00040 2.64051 R15 2.05446 0.00000 0.00000 0.00050 0.00050 2.05496 R16 2.64903 0.00003 0.00000 -0.00054 -0.00054 2.64849 R17 2.05288 0.00006 0.00000 0.00087 0.00087 2.05375 R18 2.64700 0.00054 0.00000 0.00173 0.00175 2.64875 R19 2.64209 0.00006 0.00000 -0.00079 -0.00077 2.64132 R20 2.05174 0.00016 0.00000 0.00074 0.00074 2.05248 R21 2.05442 0.00001 0.00000 0.00061 0.00061 2.05503 R22 2.64123 0.00025 0.00000 -0.00019 -0.00019 2.64104 R23 2.63719 0.00035 0.00000 0.00006 0.00006 2.63725 R24 2.05405 0.00003 0.00000 0.00062 0.00062 2.05467 R25 2.64978 0.00028 0.00000 0.00053 0.00053 2.65031 R26 2.05328 0.00005 0.00000 0.00070 0.00070 2.05398 R27 2.64901 0.00032 0.00000 0.00070 0.00070 2.64971 R28 2.64066 0.00024 0.00000 -0.00016 -0.00016 2.64050 R29 2.05301 0.00006 0.00000 0.00079 0.00079 2.05380 R30 2.63745 0.00031 0.00000 -0.00010 -0.00010 2.63735 R31 2.05423 0.00002 0.00000 0.00060 0.00060 2.05483 R32 2.05352 0.00004 0.00000 0.00073 0.00073 2.05425 A1 2.14834 -0.00223 -0.00001 -0.00737 -0.00738 2.14097 A2 2.56179 0.00271 0.00000 0.01575 0.01574 2.57753 A3 1.57305 -0.00048 0.00001 -0.00838 -0.00836 1.56469 A4 2.04988 0.00026 0.00000 0.00245 0.00245 2.05233 A5 2.23576 0.00071 0.00000 0.00446 0.00442 2.24019 A6 1.99750 -0.00097 0.00000 -0.00680 -0.00683 1.99067 A7 1.62267 0.00005 -0.00001 0.01106 0.01107 1.63374 A8 1.91370 -0.00092 0.00000 -0.00007 -0.00007 1.91363 A9 1.03758 0.00017 0.00001 -0.00513 -0.00516 1.03242 A10 2.11469 0.00128 -0.00001 0.01115 0.01114 2.12583 A11 2.97685 -0.00095 -0.00001 0.00365 0.00363 2.98048 A12 2.09223 0.00003 0.00000 0.00041 0.00041 2.09264 A13 2.09487 0.00000 0.00000 -0.00009 -0.00010 2.09477 A14 2.09609 -0.00004 0.00000 -0.00032 -0.00033 2.09576 A15 2.09731 -0.00003 0.00000 -0.00016 -0.00017 2.09714 A16 2.09772 -0.00002 0.00000 -0.00033 -0.00033 2.09740 A17 2.08815 0.00005 0.00000 0.00049 0.00050 2.08865 A18 2.09357 0.00009 0.00000 0.00035 0.00036 2.09392 A19 2.07992 -0.00004 0.00000 -0.00018 -0.00019 2.07973 A20 2.10970 -0.00004 0.00000 -0.00017 -0.00018 2.10952 A21 2.12044 0.00003 0.00000 0.00339 0.00333 2.12377 A22 2.07030 0.00011 0.00000 -0.00276 -0.00280 2.06750 A23 2.09244 -0.00014 0.00000 -0.00060 -0.00058 2.09186 A24 2.09026 0.00017 0.00000 0.00037 0.00032 2.09058 A25 2.09792 0.00007 0.00000 0.00026 0.00011 2.09803 A26 2.09499 -0.00024 0.00000 -0.00049 -0.00064 2.09435 A27 2.10056 -0.00013 0.00000 -0.00036 -0.00034 2.10022 A28 2.09671 0.00000 0.00000 -0.00033 -0.00038 2.09633 A29 2.08592 0.00012 0.00000 0.00071 0.00066 2.08659 A30 2.09806 -0.00005 0.00000 -0.00023 -0.00023 2.09782 A31 2.08724 0.00011 0.00000 0.00088 0.00089 2.08813 A32 2.09789 -0.00006 0.00000 -0.00066 -0.00066 2.09723 A33 2.09596 0.00026 0.00000 0.00084 0.00084 2.09680 A34 2.07939 -0.00010 0.00000 -0.00031 -0.00031 2.07908 A35 2.10783 -0.00016 0.00000 -0.00053 -0.00053 2.10730 A36 2.07896 0.00065 0.00000 0.00355 0.00355 2.08251 A37 2.11820 -0.00028 0.00000 -0.00212 -0.00211 2.11609 A38 2.08602 -0.00037 0.00000 -0.00144 -0.00144 2.08458 A39 2.09626 0.00029 0.00000 0.00103 0.00103 2.09729 A40 2.10757 -0.00012 0.00000 -0.00009 -0.00010 2.10748 A41 2.07935 -0.00017 0.00000 -0.00093 -0.00093 2.07841 A42 2.09812 -0.00008 0.00000 -0.00043 -0.00043 2.09769 A43 2.08763 0.00013 0.00000 0.00096 0.00096 2.08859 A44 2.09744 -0.00004 0.00000 -0.00052 -0.00052 2.09691 A45 2.09194 -0.00005 0.00000 0.00024 0.00023 2.09217 A46 2.09579 0.00002 0.00000 -0.00014 -0.00014 2.09565 A47 2.09546 0.00003 0.00000 -0.00010 -0.00010 2.09536 A48 3.17367 0.00202 0.00001 0.00399 0.00400 3.17766 A49 3.14200 0.00023 0.00000 -0.00003 -0.00003 3.14197 A50 3.14068 0.00006 0.00000 0.00019 0.00020 3.14088 D1 -3.14134 -0.00004 0.00002 -0.00301 -0.00295 3.13890 D2 0.01090 -0.00048 -0.00003 -0.01632 -0.01634 -0.00544 D3 -0.00200 0.00006 0.00002 -0.00091 -0.00089 -0.00289 D4 -3.13295 -0.00037 -0.00002 -0.01421 -0.01428 3.13596 D5 3.13961 0.00010 -0.00001 0.00379 0.00380 -3.13977 D6 -0.00107 0.00004 -0.00001 0.00360 0.00360 0.00253 D7 0.00145 -0.00004 -0.00001 0.00067 0.00066 0.00211 D8 -3.13922 -0.00010 -0.00001 0.00048 0.00046 -3.13877 D9 0.00227 -0.00007 -0.00002 0.00106 0.00105 0.00332 D10 3.13466 0.00031 0.00002 0.01262 0.01261 -3.13592 D11 0.02221 -0.00040 0.00000 -0.02137 -0.02137 0.00084 D12 -3.10901 -0.00083 -0.00004 -0.03439 -0.03441 3.13977 D13 -0.00110 0.00003 0.00001 -0.00050 -0.00049 -0.00159 D14 -0.04702 0.00000 0.00000 0.01302 0.01303 -0.03399 D15 3.09358 0.00006 0.00000 0.01235 0.01232 3.10590 D16 -3.13928 -0.00038 0.00000 0.02127 0.02128 -3.11800 D17 -0.04646 0.00003 -0.00001 0.01370 0.01369 -0.03276 D18 3.09432 0.00001 -0.00001 0.01284 0.01283 3.10715 D19 -0.00344 -0.00018 0.00000 0.00034 0.00034 -0.00311 D20 3.13540 -0.00014 0.00000 0.01403 0.01404 -3.13375 D21 -0.00117 0.00001 0.00000 0.00493 0.00492 0.00375 D22 3.14104 0.00000 0.00000 0.00342 0.00342 -3.13872 D23 3.14125 0.00000 0.00000 -0.00289 -0.00289 3.13835 D24 0.00027 -0.00001 0.00000 -0.00440 -0.00439 -0.00412 D25 0.00052 -0.00001 0.00000 -0.00326 -0.00326 -0.00273 D26 -3.13972 -0.00004 0.00000 -0.01583 -0.01582 3.12764 D27 3.14129 0.00001 0.00000 0.00457 0.00456 -3.13733 D28 0.00104 -0.00002 0.00000 -0.00801 -0.00800 -0.00696 D29 0.00070 -0.00001 0.00000 -0.00345 -0.00345 -0.00274 D30 -3.14096 0.00000 0.00000 0.00246 0.00247 -3.13850 D31 -3.14151 0.00000 0.00000 -0.00195 -0.00195 3.13973 D32 0.00001 0.00001 0.00000 0.00396 0.00396 0.00397 D33 3.13922 0.00003 0.00000 0.01415 0.01417 -3.12979 D34 0.00041 -0.00001 0.00000 0.00029 0.00029 0.00070 D35 -0.00230 0.00002 0.00000 0.00814 0.00816 0.00586 D36 -3.14110 -0.00002 0.00000 -0.00572 -0.00573 3.13636 D37 -3.13994 -0.00003 0.00000 -0.01210 -0.01208 3.13117 D38 -0.00413 0.00005 0.00000 0.01639 0.01641 0.01228 D39 -0.00105 0.00001 0.00000 0.00137 0.00137 0.00032 D40 3.13475 0.00009 0.00000 0.02986 0.02986 -3.11857 D41 0.00059 0.00000 0.00000 0.00011 0.00011 0.00070 D42 3.14085 0.00002 0.00000 0.01261 0.01261 -3.12973 D43 -3.13523 -0.00008 0.00000 -0.02834 -0.02832 3.11964 D44 0.00503 -0.00005 0.00000 -0.01584 -0.01583 -0.01080 D45 0.00127 -0.00003 0.00000 -0.00718 -0.00718 -0.00591 D46 -3.14067 -0.00003 0.00000 -0.00574 -0.00574 3.13677 D47 -3.14032 -0.00002 0.00000 -0.00501 -0.00501 3.13785 D48 0.00092 -0.00002 0.00000 -0.00357 -0.00357 -0.00265 D49 -0.00096 0.00003 0.00000 0.00725 0.00725 0.00628 D50 3.14111 0.00001 0.00000 0.00233 0.00233 -3.13974 D51 3.14063 0.00002 0.00000 0.00506 0.00506 -3.13750 D52 -0.00049 0.00000 0.00000 0.00015 0.00015 -0.00034 D53 3.13993 0.00001 0.00000 0.00273 0.00273 -3.14052 D54 -0.00086 0.00002 0.00000 0.00358 0.00357 0.00271 D55 -0.00131 0.00000 0.00000 0.00126 0.00126 -0.00004 D56 3.14109 0.00002 0.00000 0.00211 0.00211 -3.13999 D57 -3.14062 0.00001 0.00000 0.00079 0.00079 -3.13984 D58 0.00190 -0.00001 0.00000 -0.00230 -0.00231 -0.00041 D59 0.00015 -0.00001 0.00000 -0.00008 -0.00007 0.00008 D60 -3.14052 -0.00002 0.00000 -0.00317 -0.00317 3.13950 D61 0.00015 0.00000 0.00000 0.00016 0.00015 0.00030 D62 3.14149 0.00000 0.00000 0.00051 0.00050 -3.14119 D63 3.14083 0.00002 0.00000 0.00320 0.00320 -3.13915 D64 -0.00101 0.00002 0.00000 0.00355 0.00355 0.00254 D65 0.00025 -0.00001 0.00000 -0.00373 -0.00373 -0.00348 D66 3.14137 0.00001 0.00000 0.00118 0.00118 -3.14064 D67 -3.14109 -0.00001 0.00000 -0.00409 -0.00409 3.13801 D68 0.00002 0.00000 0.00000 0.00083 0.00083 0.00085 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.206156 0.001800 NO RMS Displacement 0.051388 0.001200 NO Predicted change in Energy=-1.583460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 02:53:28 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.460530 0.035139 -0.004994 2 6 0 -0.518537 0.911847 -0.007025 3 7 0 -1.365660 1.727326 -0.009015 4 6 0 0.250163 -1.267357 -0.004581 5 16 0 1.656054 -2.317742 -0.005978 6 16 0 -1.281491 -2.122622 0.001001 7 80 0 3.257472 -0.434146 0.000180 8 80 0 -3.155551 -0.483231 0.006661 9 6 0 -7.282810 2.180142 0.011329 10 6 0 -7.367643 0.787221 0.045448 11 6 0 -6.204432 0.013047 0.051665 12 6 0 -4.949020 0.635313 0.020273 13 6 0 -4.864220 2.033921 -0.016450 14 6 0 -6.033023 2.800416 -0.021169 15 6 0 5.096129 3.537824 -0.029058 16 6 0 4.188300 2.475248 -0.031450 17 6 0 4.652530 1.152373 0.006744 18 6 0 6.032412 0.907266 0.050546 19 6 0 6.935166 1.973772 0.056097 20 6 0 6.468428 3.288498 0.018452 21 1 0 -8.189336 2.780286 0.003511 22 1 0 -8.339172 0.299228 0.068146 23 1 0 -6.289386 -1.070165 0.075458 24 1 0 -3.894833 2.521609 -0.062488 25 1 0 -5.963078 3.884913 -0.060920 26 1 0 4.727448 4.560150 -0.062366 27 1 0 3.123219 2.689534 -0.064236 28 1 0 6.415474 -0.109308 0.082596 29 1 0 8.003565 1.774375 0.089808 30 1 0 7.172704 4.116560 0.021960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314228 0.000000 3 N 2.489676 1.175852 0.000000 4 C 1.319374 2.310808 3.402798 0.000000 5 S 2.639190 3.893467 5.049093 1.754947 0.000000 6 S 2.773194 3.128924 3.850881 1.754273 2.944026 7 Hg 2.836042 4.008739 5.103469 3.120604 2.472349 8 Hg 3.653065 2.983332 2.844384 3.494835 5.149479 9 C 8.034963 6.882173 5.934486 8.284394 10.006725 10 C 7.864380 6.850441 6.075407 7.890169 9.543089 11 C 6.665240 5.756795 5.133824 6.580608 8.198972 12 C 5.442800 4.439188 3.746174 5.536449 7.235206 13 C 5.687550 4.488218 3.511976 6.087322 7.839072 14 C 7.057851 5.828932 4.789149 7.485017 9.236756 15 C 5.810177 6.198444 6.710664 6.824496 6.791340 16 C 4.455457 4.959751 5.604138 5.432930 5.420855 17 C 4.338342 5.176676 6.045612 5.023550 4.584837 18 C 5.639996 6.551204 7.443623 6.177898 5.436578 19 C 6.758916 7.529234 8.304739 7.429526 6.803673 20 C 6.832257 7.380163 7.988175 7.708642 7.388469 21 H 9.075026 7.895083 6.904450 9.359948 11.087005 22 H 8.803968 7.844953 7.118658 8.731332 10.332404 23 H 6.840287 6.102284 5.663583 6.543011 8.043201 24 H 5.015479 3.740827 2.651502 5.616103 7.364432 25 H 7.489101 6.203632 5.078792 8.071767 9.824821 26 H 6.219776 6.390112 6.719650 7.349099 7.532731 27 H 3.760217 4.052879 4.591179 4.890296 5.218120 28 H 5.957339 7.009372 7.995478 6.273734 5.247581 29 H 7.741531 8.566186 9.369864 8.329242 7.552846 30 H 7.855699 8.332239 8.866400 8.769768 8.475521 6 7 8 9 10 6 S 0.000000 7 Hg 4.842844 0.000000 8 Hg 2.489927 6.413214 0.000000 9 C 7.384423 10.859658 4.912010 0.000000 10 C 6.746140 10.695179 4.399690 1.395919 0.000000 11 C 5.366470 9.472606 3.089335 2.420914 1.397299 12 C 4.588827 8.275908 2.113730 2.798778 2.423520 13 C 5.487540 8.488433 3.042390 2.423166 2.797360 14 C 6.842064 9.837486 4.366115 1.395624 2.416320 15 C 8.527343 4.376992 9.179345 12.453235 12.763894 16 C 7.145633 3.054834 7.917462 11.474985 11.678835 17 C 6.777775 2.112646 7.977551 11.979510 12.025781 18 C 7.916809 3.082566 9.292689 13.375982 13.400594 19 C 9.181336 4.396206 10.385657 14.219545 14.351947 20 C 9.452078 4.916162 10.336685 13.795835 14.060369 21 H 8.470940 11.889575 5.999128 1.087209 2.156211 22 H 7.461952 11.620009 5.242705 2.158001 1.087438 23 H 5.117833 9.568316 3.189066 3.399338 2.147888 24 H 5.329397 7.739243 3.095220 3.405941 3.883319 25 H 7.616532 10.182167 5.193020 2.157118 3.402913 26 H 8.987258 5.206508 9.358533 12.244026 12.670353 27 H 6.524000 3.127227 7.035227 10.418763 10.662505 28 H 7.956341 3.175735 9.578628 13.888472 13.812294 29 H 10.070091 5.235551 11.385498 15.291961 15.402937 30 H 10.507200 6.003203 11.306244 14.584640 14.916660 11 12 13 14 15 11 C 0.000000 12 C 1.401521 0.000000 13 C 2.425849 1.401658 0.000000 14 C 2.793584 2.421664 1.397726 0.000000 15 C 11.837789 10.456195 10.073253 11.153557 0.000000 16 C 10.680741 9.320872 9.063283 10.226499 1.397579 17 C 10.916671 9.615471 9.557520 10.811931 2.426610 18 C 12.269474 10.984840 10.954927 12.213267 2.793349 19 C 13.285086 11.959374 11.799762 12.994739 2.415693 20 C 13.089350 11.721668 11.401933 12.511038 1.395574 21 H 3.405844 3.885980 3.407911 2.156548 13.307084 22 H 2.153900 3.407107 3.884793 3.403270 13.820466 23 H 1.086799 2.169857 3.416855 3.880266 12.283095 24 H 3.411768 2.162470 1.086126 2.156686 9.048271 25 H 3.881015 3.405115 2.153053 1.087477 11.064697 26 H 11.840404 10.442471 9.918872 10.903490 1.087283 27 H 9.704746 8.329946 8.014442 9.157014 2.147838 28 H 12.620537 11.389032 11.481931 12.784457 3.880040 29 H 14.316805 13.002759 12.870840 14.074476 3.402509 30 H 13.992408 12.611712 12.215825 13.271221 2.156317 16 17 18 19 20 16 C 0.000000 17 C 1.402485 0.000000 18 C 2.421991 1.402167 0.000000 19 C 2.793639 2.426430 1.397294 0.000000 20 C 2.421332 2.803686 2.421034 1.395624 0.000000 21 H 12.381443 12.944637 14.344634 15.146082 14.666579 22 H 12.715445 13.019829 14.384452 15.365860 15.106397 23 H 11.061794 11.165568 12.479485 13.570361 13.481951 24 H 8.083326 8.656617 10.058284 10.844495 10.391913 25 H 10.248829 10.961864 12.360040 13.039588 12.446057 26 H 2.153707 3.409301 3.880624 3.402558 2.157461 27 H 1.086919 2.169492 3.413658 3.880430 3.399415 28 H 3.413684 2.169231 1.086824 2.147092 3.398824 29 H 3.881001 3.409284 2.153801 1.087369 2.157384 30 H 3.406380 3.890747 3.405973 2.156185 1.087062 21 22 23 24 25 21 H 0.000000 22 H 2.486419 0.000000 23 H 4.294294 2.465140 0.000000 24 H 4.302792 4.970734 4.318999 0.000000 25 H 2.486077 4.303443 4.967683 2.477142 0.000000 26 H 13.039002 13.744419 12.372957 8.859988 10.711829 27 H 11.313121 11.709718 10.136665 7.020061 9.164591 28 H 14.888132 14.760308 12.741144 10.641673 13.007803 29 H 16.224344 16.409192 14.573264 11.922811 14.126011 30 H 15.420060 15.974745 14.426810 11.182190 13.138085 26 27 28 29 30 26 H 0.000000 27 H 2.464297 0.000000 28 H 4.967321 4.323658 0.000000 29 H 4.303097 4.967799 2.463807 0.000000 30 H 2.486596 4.294434 4.293604 2.486115 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.516181 -0.040809 -0.009417 2 6 0 -0.434913 0.866172 -0.010713 3 7 0 -1.256047 1.707816 -0.011998 4 6 0 0.265074 -1.336067 -0.010611 5 16 0 1.637336 -2.430018 -0.012817 6 16 0 -1.292648 -2.142887 -0.006516 7 80 0 3.297029 -0.597574 -0.003932 8 80 0 -3.114381 -0.445544 0.000505 9 6 0 -7.156095 2.345934 0.007050 10 6 0 -7.284577 0.956319 0.039493 11 6 0 -6.146216 0.146043 0.045153 12 6 0 -4.871897 0.728672 0.014886 13 6 0 -4.743270 2.123976 -0.020154 14 6 0 -5.887461 2.926750 -0.024326 15 6 0 5.259343 3.314817 -0.027896 16 6 0 4.318642 2.281235 -0.031828 17 6 0 4.741148 0.944410 0.004943 18 6 0 6.112651 0.656102 0.048881 19 6 0 7.048402 1.693767 0.055976 20 6 0 6.623133 3.022526 0.019743 21 1 0 -8.043353 2.974218 -0.000338 22 1 0 -8.270938 0.499004 0.061312 23 1 0 -6.265103 -0.934000 0.067636 24 1 0 -3.759051 2.581080 -0.065314 25 1 0 -5.783529 4.008566 -0.062771 26 1 0 4.922913 4.348240 -0.060107 27 1 0 3.260815 2.528853 -0.064690 28 1 0 6.463636 -0.372021 0.079846 29 1 0 8.110010 1.460926 0.089781 30 1 0 7.353027 3.828092 0.024450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270826 0.0514946 0.0459555 Leave Link 202 at Sun Feb 17 02:53:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1878.0773543445 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 02:53:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3989 LenP2D= 14852. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1931 NPtTot= 266454 NUsed= 275205 NTot= 275221 NSgBfM= 344 344 344 344. Leave Link 302 at Sun Feb 17 02:53:38 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 02:53:41 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20948.6637592112 Leave Link 401 at Sun Feb 17 02:54:02 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275204 words used for storage of precomputed grid. IEnd= 731665 IEndB= 731665 NGot= 222822400 MDV= 222241698 LenX= 222241698 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94198811400 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94198811400 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.95D-04 MaxDP=6.01D-03 OVMax= 1.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 1.00D+00 E= -1752.94525809583 Delta-E= -0.003269981831 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94525809583 IErMin= 2 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.529D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=1.59D-03 DE=-3.27D-03 OVMax= 2.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 1.06D+00 E= -1752.94524643183 Delta-E= 0.000011664003 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.94525809583 IErMin= 2 ErrMin= 2.68D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 6.86D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 Coeff-Com: -0.433D-01 0.671D+00 0.373D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.142D-01 0.598D+00 0.416D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.72D-03 DE= 1.17D-05 OVMax= 3.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 1.09D+00 3.18D-01 E= -1752.94529831503 Delta-E= -0.000051883205 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94529831503 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.175D-01 0.226D+00 0.329D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.174D-01 0.225D+00 0.329D+00 0.464D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=8.87D-04 DE=-5.19D-05 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.69D-06 CP: 1.00D+00 1.09D+00 4.47D-01 5.11D-01 E= -1752.94531592796 Delta-E= -0.000017612927 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94531592796 IErMin= 5 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.517D-01 0.160D+00 0.294D+00 0.500D+00 Coeff: -0.527D-02 0.517D-01 0.160D+00 0.294D+00 0.500D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=2.44D-04 DE=-1.76D-05 OVMax= 3.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.10D+00 4.84D-01 5.49D-01 6.72D-01 E= -1752.94531692867 Delta-E= -0.000001000709 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94531692867 IErMin= 6 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-04-0.139D-01 0.366D-01 0.966D-01 0.307D+00 0.574D+00 Coeff: 0.971D-04-0.139D-01 0.366D-01 0.966D-01 0.307D+00 0.574D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=7.45D-05 DE=-1.00D-06 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.07D-07 CP: 1.00D+00 1.10D+00 4.86D-01 5.81D-01 7.08D-01 CP: 5.66D-01 E= -1752.94531707508 Delta-E= -0.000000146405 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94531707508 IErMin= 7 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.120D-01 0.736D-02 0.298D-01 0.127D+00 0.314D+00 Coeff-Com: 0.533D+00 Coeff: 0.464D-03-0.120D-01 0.736D-02 0.298D-01 0.127D+00 0.314D+00 Coeff: 0.533D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=3.33D-05 DE=-1.46D-07 OVMax= 2.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.10D+00 4.86D-01 5.81D-01 7.18D-01 CP: 6.16D-01 5.43D-01 E= -1752.94531708559 Delta-E= -0.000000010517 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94531708559 IErMin= 8 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.573D-02 0.133D-02 0.926D-02 0.477D-01 0.135D+00 Coeff-Com: 0.309D+00 0.503D+00 Coeff: 0.256D-03-0.573D-02 0.133D-02 0.926D-02 0.477D-01 0.135D+00 Coeff: 0.309D+00 0.503D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=5.70D-06 DE=-1.05D-08 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 1.10D+00 4.86D-01 5.80D-01 7.22D-01 CP: 6.19D-01 5.80D-01 5.00D-01 E= -1752.94531708670 Delta-E= -0.000000001105 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94531708670 IErMin= 9 ErrMin= 5.75D-07 ErrMax= 5.75D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-04-0.158D-02-0.206D-03 0.125D-02 0.957D-02 0.345D-01 Coeff-Com: 0.101D+00 0.282D+00 0.573D+00 Coeff: 0.811D-04-0.158D-02-0.206D-03 0.125D-02 0.957D-02 0.345D-01 Coeff: 0.101D+00 0.282D+00 0.573D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=1.84D-06 DE=-1.11D-09 OVMax= 3.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.52D-08 CP: 1.00D+00 1.10D+00 4.86D-01 5.81D-01 7.22D-01 CP: 6.23D-01 5.77D-01 5.74D-01 7.11D-01 E= -1752.94531708683 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94531708683 IErMin=10 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-05-0.153D-04-0.353D-03-0.825D-03-0.219D-02-0.136D-02 Coeff-Com: 0.116D-01 0.941D-01 0.366D+00 0.533D+00 Coeff: 0.793D-05-0.153D-04-0.353D-03-0.825D-03-0.219D-02-0.136D-02 Coeff: 0.116D-01 0.941D-01 0.366D+00 0.533D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=7.98D-07 DE=-1.30D-10 OVMax= 1.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 1.00D+00 1.10D+00 4.86D-01 5.81D-01 7.22D-01 CP: 6.22D-01 5.81D-01 5.87D-01 7.86D-01 5.80D-01 E= -1752.94531708686 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94531708686 IErMin=11 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-06 0.105D-03-0.202D-03-0.603D-03-0.204D-02-0.334D-02 Coeff-Com: -0.236D-03 0.374D-01 0.180D+00 0.320D+00 0.469D+00 Coeff: -0.946D-06 0.105D-03-0.202D-03-0.603D-03-0.204D-02-0.334D-02 Coeff: -0.236D-03 0.374D-01 0.180D+00 0.320D+00 0.469D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=2.35D-07 DE=-2.73D-11 OVMax= 4.12D-07 SCF Done: E(RB+HF-LYP) = -1752.94531709 A.U. after 11 cycles Convg = 0.5585D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537031825358D+03 PE=-7.793019216525D+03 EE= 2.624964719736D+03 Leave Link 502 at Sun Feb 17 03:05:31 2008, MaxMem= 222822400 cpu: 687.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3989 LenP2D= 14852. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 03:05:40 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 03:05:42 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 03:10:22 2008, MaxMem= 222822400 cpu: 278.0 (Enter D:\g03w\l716.exe) Dipole = 6.03162382D-01 3.00406821D-01-4.51769754D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001129885 0.003927722 -0.000197661 2 6 -0.001300394 -0.002684185 0.000058797 3 7 0.000275515 0.000897714 -0.000075179 4 6 -0.001024947 -0.001656101 0.000259674 5 16 -0.000361599 0.000471552 -0.000013609 6 16 0.000363842 0.000019208 -0.000160211 7 80 0.000244947 -0.000869038 0.000006325 8 80 0.000717661 -0.000030614 0.000354975 9 6 -0.000622869 0.000135595 -0.000184082 10 6 -0.000540519 -0.000081660 0.000523840 11 6 0.000134589 -0.000497478 -0.000109211 12 6 0.000481011 -0.000042783 -0.000282889 13 6 0.000023989 -0.000330213 -0.001438366 14 6 0.000225034 0.000679893 -0.000366276 15 6 -0.000332660 0.000454632 0.000380949 16 6 0.000073311 0.000085496 -0.000276361 17 6 -0.000461409 -0.000336349 0.000216687 18 6 0.000015795 -0.000198272 0.000051317 19 6 0.000516070 -0.000246901 0.000150164 20 6 0.000440660 0.000500974 -0.000536693 21 1 0.000156507 -0.000114323 0.000103421 22 1 0.000166859 0.000076790 -0.000033288 23 1 0.000029088 0.000226755 0.000135754 24 1 -0.000136720 0.000040484 0.001050307 25 1 -0.000013391 -0.000194484 0.000382103 26 1 0.000053662 -0.000194693 0.000125317 27 1 0.000171367 -0.000060070 -0.000088018 28 1 -0.000063609 0.000149715 -0.000132324 29 1 -0.000214605 0.000027405 0.000077338 30 1 -0.000147070 -0.000156772 0.000017198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927722 RMS 0.000671155 Leave Link 716 at Sun Feb 17 03:10:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001911730 RMS 0.000394838 Search for a local minimum. Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 12 13 Trust test= 8.33D-01 RLast= 1.06D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00222 0.00230 0.00242 0.00303 0.00379 Eigenvalues --- 0.00478 0.00479 0.00480 0.00480 0.00482 Eigenvalues --- 0.00483 0.00484 0.00485 0.00532 0.00536 Eigenvalues --- 0.00564 0.00607 0.00609 0.00628 0.00631 Eigenvalues --- 0.00719 0.00725 0.00849 0.01825 0.02922 Eigenvalues --- 0.03630 0.08757 0.11859 0.12563 0.13429 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16015 0.16061 Eigenvalues --- 0.17182 0.18260 0.19914 0.21895 0.21997 Eigenvalues --- 0.22000 0.22002 0.22051 0.22819 0.23453 Eigenvalues --- 0.23533 0.24334 0.25002 0.25009 0.25016 Eigenvalues --- 0.25130 0.25463 0.26287 0.28861 0.28869 Eigenvalues --- 0.29181 0.29191 0.29197 0.29204 0.29218 Eigenvalues --- 0.29387 0.29459 0.29596 0.29744 0.29775 Eigenvalues --- 0.29792 0.30085 0.30202 0.30222 0.30291 Eigenvalues --- 0.30959 0.31673 0.32064 0.32143 0.35062 Eigenvalues --- 0.41353 0.54123 0.67531 1.474131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70053269D-04. Quartic linear search produced a step of 0.04151. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.06443039 RMS(Int)= 0.00038103 Iteration 2 RMS(Cart)= 0.00088518 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48353 -0.00043 0.00025 0.00392 0.00417 2.48770 R2 2.49326 0.00175 -0.00020 -0.00354 -0.00373 2.48953 R3 5.35934 0.00068 0.00224 0.08990 0.09211 5.45146 R4 2.22204 0.00042 -0.00002 0.00028 0.00027 2.22231 R5 3.31637 -0.00061 0.00033 0.00626 0.00662 3.32299 R6 3.31510 -0.00081 0.00018 0.00309 0.00328 3.31837 R7 4.67206 -0.00048 -0.00030 -0.01189 -0.01218 4.65988 R8 4.70528 -0.00055 -0.00014 -0.00641 -0.00655 4.69873 R9 3.99232 0.00005 -0.00034 -0.00766 -0.00799 3.98433 R10 3.99437 0.00003 -0.00027 -0.00597 -0.00625 3.98812 R11 2.63790 0.00018 0.00001 0.00065 0.00064 2.63854 R12 2.63735 0.00046 -0.00001 0.00055 0.00055 2.63790 R13 2.05453 -0.00019 0.00002 0.00020 0.00022 2.05475 R14 2.64051 0.00044 -0.00002 0.00047 0.00041 2.64093 R15 2.05496 -0.00018 0.00002 0.00014 0.00016 2.05512 R16 2.64849 0.00027 -0.00002 -0.00019 -0.00023 2.64826 R17 2.05375 -0.00023 0.00004 0.00041 0.00045 2.05420 R18 2.64875 0.00003 0.00007 0.00187 0.00196 2.65072 R19 2.64132 0.00036 -0.00003 -0.00009 -0.00008 2.64123 R20 2.05248 -0.00015 0.00003 0.00036 0.00039 2.05287 R21 2.05503 -0.00021 0.00003 0.00022 0.00024 2.05527 R22 2.64104 0.00024 -0.00001 0.00023 0.00021 2.64125 R23 2.63725 0.00033 0.00000 0.00070 0.00070 2.63795 R24 2.05467 -0.00021 0.00003 0.00021 0.00023 2.05490 R25 2.65031 0.00016 0.00002 0.00079 0.00082 2.65113 R26 2.05398 -0.00018 0.00003 0.00032 0.00035 2.05433 R27 2.64971 0.00018 0.00003 0.00102 0.00106 2.65077 R28 2.64050 0.00026 -0.00001 0.00033 0.00033 2.64083 R29 2.05380 -0.00017 0.00003 0.00048 0.00051 2.05431 R30 2.63735 0.00035 0.00000 0.00056 0.00055 2.63790 R31 2.05483 -0.00021 0.00003 0.00017 0.00020 2.05503 R32 2.05425 -0.00021 0.00003 0.00028 0.00031 2.05456 A1 2.14097 -0.00123 -0.00031 -0.00785 -0.00816 2.13281 A2 2.57753 0.00191 0.00065 0.02362 0.02428 2.60181 A3 1.56469 -0.00068 -0.00035 -0.01577 -0.01612 1.54856 A4 2.05233 0.00024 0.00010 0.00545 0.00558 2.05792 A5 2.24019 0.00079 0.00018 0.00597 0.00613 2.24631 A6 1.99067 -0.00102 -0.00028 -0.01145 -0.01176 1.97890 A7 1.63374 0.00022 0.00046 0.01917 0.01969 1.65342 A8 1.91363 -0.00009 0.00000 -0.00109 -0.00110 1.91253 A9 1.03242 0.00023 -0.00021 -0.00883 -0.00915 1.02328 A10 2.12583 0.00078 0.00046 0.01818 0.01864 2.14447 A11 2.98048 -0.00138 0.00015 0.00783 0.00798 2.98846 A12 2.09264 -0.00010 0.00002 0.00018 0.00021 2.09285 A13 2.09477 0.00004 0.00000 0.00003 -0.00005 2.09471 A14 2.09576 0.00006 -0.00001 -0.00010 -0.00019 2.09556 A15 2.09714 -0.00002 -0.00001 -0.00017 -0.00017 2.09697 A16 2.09740 0.00001 -0.00001 -0.00029 -0.00030 2.09709 A17 2.08865 0.00000 0.00002 0.00046 0.00048 2.08912 A18 2.09392 0.00015 0.00001 0.00060 0.00059 2.09452 A19 2.07973 -0.00006 -0.00001 -0.00015 -0.00021 2.07952 A20 2.10952 -0.00008 -0.00001 -0.00037 -0.00042 2.10910 A21 2.12377 -0.00035 0.00014 0.00450 0.00458 2.12835 A22 2.06750 0.00052 -0.00012 -0.00354 -0.00372 2.06377 A23 2.09186 -0.00017 -0.00002 -0.00084 -0.00080 2.09106 A24 2.09058 0.00018 0.00001 0.00059 0.00053 2.09111 A25 2.09803 0.00000 0.00000 0.00071 0.00044 2.09847 A26 2.09435 -0.00016 -0.00003 -0.00054 -0.00085 2.09350 A27 2.10022 -0.00003 -0.00001 -0.00035 -0.00036 2.09985 A28 2.09633 0.00001 -0.00002 -0.00019 -0.00040 2.09593 A29 2.08659 0.00002 0.00003 0.00083 0.00067 2.08726 A30 2.09782 -0.00001 -0.00001 -0.00017 -0.00022 2.09760 A31 2.08813 -0.00001 0.00004 0.00079 0.00083 2.08896 A32 2.09723 0.00002 -0.00003 -0.00061 -0.00063 2.09660 A33 2.09680 0.00020 0.00003 0.00120 0.00121 2.09801 A34 2.07908 -0.00008 -0.00001 -0.00039 -0.00040 2.07869 A35 2.10730 -0.00013 -0.00002 -0.00081 -0.00082 2.10648 A36 2.08251 0.00046 0.00015 0.00539 0.00554 2.08806 A37 2.11609 -0.00023 -0.00009 -0.00356 -0.00364 2.11244 A38 2.08458 -0.00023 -0.00006 -0.00183 -0.00190 2.08268 A39 2.09729 0.00019 0.00004 0.00137 0.00141 2.09870 A40 2.10748 -0.00010 0.00000 -0.00022 -0.00023 2.10725 A41 2.07841 -0.00009 -0.00004 -0.00114 -0.00118 2.07723 A42 2.09769 -0.00002 -0.00002 -0.00044 -0.00047 2.09722 A43 2.08859 -0.00001 0.00004 0.00086 0.00091 2.08949 A44 2.09691 0.00002 -0.00002 -0.00042 -0.00043 2.09648 A45 2.09217 -0.00013 0.00001 -0.00003 -0.00008 2.09208 A46 2.09565 0.00006 -0.00001 -0.00001 -0.00004 2.09561 A47 2.09536 0.00008 0.00000 0.00011 0.00008 2.09544 A48 3.17766 0.00186 0.00017 0.00606 0.00623 3.18389 A49 3.14197 0.00008 0.00000 -0.00021 -0.00021 3.14176 A50 3.14088 0.00001 0.00001 -0.00029 -0.00027 3.14061 D1 3.13890 -0.00006 -0.00012 0.00540 0.00527 -3.13902 D2 -0.00544 0.00006 -0.00068 -0.00325 -0.00397 -0.00941 D3 -0.00289 -0.00004 -0.00004 0.00597 0.00587 0.00298 D4 3.13596 0.00008 -0.00059 -0.00268 -0.00337 3.13259 D5 -3.13977 0.00006 0.00016 -0.00348 -0.00334 3.14007 D6 0.00253 0.00005 0.00015 -0.00320 -0.00307 -0.00054 D7 0.00211 0.00003 0.00003 -0.00436 -0.00432 -0.00220 D8 -3.13877 0.00003 0.00002 -0.00407 -0.00405 3.14037 D9 0.00332 0.00005 0.00004 -0.00679 -0.00682 -0.00350 D10 -3.13592 -0.00005 0.00052 0.00061 0.00101 -3.13491 D11 0.00084 -0.00026 -0.00089 0.00754 0.00663 0.00747 D12 3.13977 -0.00014 -0.00143 -0.00084 -0.00224 3.13753 D13 -0.00159 -0.00002 -0.00002 0.00329 0.00325 0.00166 D14 -0.03399 0.00000 0.00054 0.02537 0.02596 -0.00802 D15 3.10590 0.00005 0.00051 0.02822 0.02866 3.13456 D16 -3.11800 -0.00041 0.00088 -0.01106 -0.01018 -3.12818 D17 -0.03276 0.00004 0.00057 0.02185 0.02242 -0.01035 D18 3.10715 0.00006 0.00053 0.02489 0.02545 3.13260 D19 -0.00311 -0.00005 0.00001 -0.00007 -0.00005 -0.00316 D20 -3.13375 -0.00029 0.00058 -0.01272 -0.01215 3.13729 D21 0.00375 -0.00010 0.00020 -0.00596 -0.00575 -0.00200 D22 -3.13872 -0.00010 0.00014 -0.00750 -0.00736 3.13711 D23 3.13835 0.00012 -0.00012 0.01327 0.01315 -3.13168 D24 -0.00412 0.00012 -0.00018 0.01173 0.01155 0.00743 D25 -0.00273 0.00008 -0.00014 0.00500 0.00487 0.00214 D26 3.12764 0.00040 -0.00066 0.03466 0.03399 -3.12155 D27 -3.13733 -0.00013 0.00019 -0.01424 -0.01404 3.13181 D28 -0.00696 0.00019 -0.00033 0.01542 0.01508 0.00812 D29 -0.00274 0.00007 -0.00014 0.00567 0.00553 0.00279 D30 -3.13850 -0.00010 0.00010 -0.01081 -0.01072 3.13397 D31 3.13973 0.00007 -0.00008 0.00720 0.00712 -3.13634 D32 0.00397 -0.00010 0.00016 -0.00929 -0.00913 -0.00516 D33 -3.12979 -0.00028 0.00059 -0.01721 -0.01665 3.13675 D34 0.00070 -0.00003 0.00001 -0.00440 -0.00439 -0.00368 D35 0.00586 -0.00010 0.00034 -0.00043 -0.00012 0.00574 D36 3.13636 0.00015 -0.00024 0.01237 0.01214 -3.13469 D37 3.13117 0.00025 -0.00050 0.01588 0.01535 -3.13667 D38 0.01228 -0.00038 0.00068 -0.02308 -0.02243 -0.01015 D39 0.00032 0.00001 0.00006 0.00343 0.00349 0.00381 D40 -3.11857 -0.00062 0.00124 -0.03552 -0.03429 3.13032 D41 0.00070 -0.00004 0.00000 -0.00374 -0.00374 -0.00304 D42 -3.12973 -0.00036 0.00052 -0.03323 -0.03271 3.12074 D43 3.11964 0.00059 -0.00118 0.03514 0.03395 -3.12960 D44 -0.01080 0.00028 -0.00066 0.00565 0.00497 -0.00582 D45 -0.00591 0.00017 -0.00030 0.01741 0.01712 0.01121 D46 3.13677 0.00011 -0.00024 0.01207 0.01184 -3.13457 D47 3.13785 0.00009 -0.00021 0.00815 0.00794 -3.13739 D48 -0.00265 0.00004 -0.00015 0.00281 0.00266 0.00002 D49 0.00628 -0.00018 0.00030 -0.02101 -0.02071 -0.01443 D50 -3.13974 -0.00005 0.00010 -0.00502 -0.00492 3.13852 D51 -3.13750 -0.00011 0.00021 -0.01170 -0.01149 3.13420 D52 -0.00034 0.00002 0.00001 0.00430 0.00430 0.00397 D53 -3.14052 -0.00005 0.00011 -0.00310 -0.00297 3.13969 D54 0.00271 -0.00008 0.00015 -0.00609 -0.00595 -0.00324 D55 -0.00004 0.00000 0.00005 0.00232 0.00239 0.00235 D56 -3.13999 -0.00002 0.00009 -0.00066 -0.00059 -3.14058 D57 -3.13984 -0.00003 0.00003 -0.00459 -0.00457 3.13878 D58 -0.00041 0.00003 -0.00010 0.00049 0.00039 -0.00002 D59 0.00008 0.00000 0.00000 -0.00154 -0.00153 -0.00145 D60 3.13950 0.00006 -0.00013 0.00355 0.00342 -3.14026 D61 0.00030 -0.00001 0.00001 -0.00210 -0.00210 -0.00179 D62 -3.14119 -0.00001 0.00002 -0.00108 -0.00106 3.14094 D63 -3.13915 -0.00007 0.00013 -0.00711 -0.00697 3.13706 D64 0.00254 -0.00007 0.00015 -0.00609 -0.00594 -0.00340 D65 -0.00348 0.00010 -0.00015 0.01336 0.01320 0.00973 D66 -3.14064 -0.00003 0.00005 -0.00263 -0.00258 3.13996 D67 3.13801 0.00010 -0.00017 0.01234 0.01216 -3.13301 D68 0.00085 -0.00003 0.00003 -0.00366 -0.00362 -0.00277 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.238240 0.001800 NO RMS Displacement 0.064156 0.001200 NO Predicted change in Energy=-1.793986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 03:10:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.420590 0.103687 0.007580 2 6 0 -0.578878 0.960389 -0.003692 3 7 0 -1.438556 1.762766 -0.013971 4 6 0 0.228086 -1.199544 0.016472 5 16 0 1.645006 -2.240765 0.035140 6 16 0 -1.288002 -2.085484 0.028740 7 80 0 3.264308 -0.381087 0.023743 8 80 0 -3.189464 -0.483430 0.009915 9 6 0 -7.335590 2.145637 -0.002715 10 6 0 -7.411908 0.751714 0.023488 11 6 0 -6.243673 -0.015283 0.024068 12 6 0 -4.991881 0.614348 0.001695 13 6 0 -4.916108 2.014729 -0.025725 14 6 0 -6.089428 2.774225 -0.025962 15 6 0 5.195566 3.546775 -0.012680 16 6 0 4.260805 2.507663 -0.009747 17 6 0 4.689965 1.172253 0.016262 18 6 0 6.064380 0.892500 0.035271 19 6 0 6.995108 1.934892 0.026578 20 6 0 6.562037 3.261597 -0.003261 21 1 0 -8.245715 2.740508 0.006213 22 1 0 -8.380625 0.257959 0.045869 23 1 0 -6.321916 -1.099142 0.051898 24 1 0 -3.949367 2.510185 -0.032600 25 1 0 -6.026368 3.859998 -0.027547 26 1 0 4.853520 4.578857 -0.028952 27 1 0 3.201098 2.749771 -0.023881 28 1 0 6.422265 -0.133821 0.054309 29 1 0 8.058582 1.708221 0.042087 30 1 0 7.287564 4.071317 -0.008449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.316436 0.000000 3 N 2.491873 1.175993 0.000000 4 C 1.317403 2.305843 3.399103 0.000000 5 S 2.645073 3.898020 5.053615 1.758452 0.000000 6 S 2.777086 3.127499 3.851430 1.756007 2.937123 7 Hg 2.884787 4.070675 5.168603 3.144610 2.465902 8 Hg 3.657486 2.983279 2.848094 3.491777 5.144022 9 C 8.020474 6.859881 5.909461 8.270417 9.994652 10 C 7.859276 6.836269 6.058429 7.885237 9.538489 11 C 6.665345 5.748270 5.123675 6.579224 8.196594 12 C 5.436511 4.426553 3.734331 5.526163 7.225030 13 C 5.668646 4.463595 3.486688 6.065976 7.820560 14 C 7.036564 5.801436 4.759601 7.463486 9.218207 15 C 5.886906 6.327218 6.869809 6.870536 6.790021 16 C 4.530634 5.081006 5.747835 5.477855 5.421438 17 C 4.401076 5.273139 6.156979 5.053097 4.573929 18 C 5.698715 6.643720 7.553400 6.199947 5.417399 19 C 6.824805 7.636481 8.435519 7.457707 6.786736 20 C 6.905786 7.502549 8.139786 7.747330 7.379340 21 H 9.058569 7.870788 6.877048 9.345020 11.074307 22 H 8.802650 7.833461 7.103544 8.731270 10.332329 23 H 6.849099 6.101413 5.660570 6.550866 8.048318 24 H 4.988925 3.709838 2.619762 5.587093 7.339832 25 H 7.461527 6.171179 5.044461 8.044819 9.801696 26 H 6.299154 6.527243 6.893534 7.401799 7.536970 27 H 3.838486 4.182167 4.743487 4.943433 5.227845 28 H 6.006554 7.086372 8.086669 6.285305 5.221282 29 H 7.804783 8.669894 9.497461 8.352989 7.531832 30 H 7.930805 8.459244 9.026329 8.810156 8.466566 6 7 8 9 10 6 S 0.000000 7 Hg 4.860918 0.000000 8 Hg 2.486461 6.454598 0.000000 9 C 7.380833 10.896921 4.909432 0.000000 10 C 6.749218 10.736146 4.399409 1.396256 0.000000 11 C 5.370701 9.515015 3.089912 2.421275 1.397518 12 C 4.583507 8.316011 2.110425 2.799614 2.424020 13 C 5.475205 8.524177 3.037000 2.423130 2.797614 14 C 6.831797 9.871719 4.361582 1.395916 2.417012 15 C 8.588406 4.377121 9.303321 12.609250 12.913639 16 C 7.203314 3.055978 8.028295 11.602047 11.804096 17 C 6.808017 2.108416 8.051504 12.064900 12.109180 18 C 7.932588 3.076127 9.355611 13.458492 13.477029 19 C 9.207244 4.391200 10.467763 14.332278 14.455519 20 C 9.498180 4.913745 10.445916 13.942361 14.197584 21 H 8.467613 11.925824 5.996621 1.087326 2.156579 22 H 7.469760 11.662475 5.243959 2.158191 1.087524 23 H 5.129687 9.613120 3.192667 3.399869 2.148153 24 H 5.311007 7.771726 3.088850 3.405921 3.883885 25 H 7.602897 10.213036 5.187948 2.157247 3.403492 26 H 9.062839 5.208590 9.503570 12.429628 12.848754 27 H 6.598067 3.131858 7.161984 10.554015 10.799554 28 H 7.953482 3.167770 9.618188 13.945529 13.862521 29 H 10.087171 5.229781 11.459620 15.400451 15.500042 30 H 10.556890 6.000960 11.424280 14.749404 15.069680 11 12 13 14 15 11 C 0.000000 12 C 1.401398 0.000000 13 C 2.426078 1.402698 0.000000 14 C 2.794216 2.422900 1.397681 0.000000 15 C 11.981060 10.601105 10.227087 11.311415 0.000000 16 C 10.803261 9.444415 9.190156 10.353678 1.397692 17 C 10.997943 9.697918 9.643038 10.897863 2.427926 18 C 12.341490 11.059811 11.037856 12.298768 2.793263 19 C 13.381648 12.059535 11.911599 13.111535 2.416208 20 C 13.218355 11.853311 11.545693 12.660870 1.395944 21 H 3.406299 3.886902 3.407939 2.156790 13.465454 22 H 2.154460 3.407719 3.885131 3.403871 13.968991 23 H 1.087037 2.169691 3.417384 3.881119 12.419384 24 H 3.412483 2.163842 1.086331 2.156299 9.203516 25 H 3.881712 3.406651 2.153532 1.087605 11.226315 26 H 12.010687 10.613679 10.100515 11.090754 1.087407 27 H 9.841317 8.466735 8.150419 9.290559 2.147846 28 H 12.666529 11.438762 11.540424 12.845453 3.880215 29 H 14.405738 13.096289 12.978488 14.188277 3.402960 30 H 14.134912 12.756783 12.375762 13.439743 2.156761 16 17 18 19 20 16 C 0.000000 17 C 1.402917 0.000000 18 C 2.421501 1.402726 0.000000 19 C 2.793887 2.428047 1.397467 0.000000 20 C 2.421597 2.805422 2.421109 1.395918 0.000000 21 H 12.508697 13.030400 14.428957 15.262114 14.816921 22 H 12.840171 13.102562 14.458939 15.466921 15.241634 23 H 11.180645 11.243755 12.545407 13.658299 13.602034 24 H 8.210203 8.742454 10.143798 10.959744 10.538268 25 H 10.375696 11.048335 12.449747 13.163124 12.602644 26 H 2.154420 3.410828 3.880662 3.402945 2.157514 27 H 1.087104 2.169539 3.413406 3.880862 3.399751 28 H 3.413715 2.169825 1.087096 2.146740 3.398781 29 H 3.881354 3.411086 2.154597 1.087473 2.157470 30 H 3.406800 3.892648 3.406314 2.156634 1.087227 21 22 23 24 25 21 H 0.000000 22 H 2.486528 0.000000 23 H 4.294881 2.465774 0.000000 24 H 4.302692 4.971391 4.320113 0.000000 25 H 2.485940 4.303789 4.968575 2.477086 0.000000 26 H 13.227649 13.921865 12.535413 9.042689 10.903611 27 H 11.446856 11.846953 10.271693 7.154483 9.294017 28 H 14.947030 14.808076 12.780689 10.703694 13.073859 29 H 16.336982 16.503054 14.651966 12.034931 14.248538 30 H 15.590190 16.125656 14.558682 11.344881 13.315623 26 27 28 29 30 26 H 0.000000 27 H 2.464970 0.000000 28 H 4.967618 4.324018 0.000000 29 H 4.303257 4.968333 2.463899 0.000000 30 H 2.486481 4.294872 4.293701 2.486211 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.487632 0.005472 -0.006701 2 6 0 -0.479645 0.898428 -0.009152 3 7 0 -1.309225 1.731946 -0.011292 4 6 0 0.247309 -1.289824 -0.008482 5 16 0 1.624974 -2.382588 -0.000859 6 16 0 -1.300339 -2.119460 -0.001252 7 80 0 3.311602 -0.583712 0.000821 8 80 0 -3.141577 -0.448436 -0.003530 9 6 0 -7.188155 2.331396 0.012637 10 6 0 -7.315685 0.941053 0.027214 11 6 0 -6.176468 0.131619 0.019460 12 6 0 -4.902383 0.714938 0.000388 13 6 0 -4.775161 2.111766 -0.015352 14 6 0 -5.919735 2.913888 -0.007310 15 6 0 5.386054 3.270610 -0.005596 16 6 0 4.413689 2.266603 -0.009922 17 6 0 4.793447 0.916135 0.004146 18 6 0 6.156660 0.585857 0.018595 19 6 0 7.125107 1.593339 0.017196 20 6 0 6.741116 2.935283 -0.000770 21 1 0 -8.075758 2.959250 0.028035 22 1 0 -8.301887 0.483098 0.046986 23 1 0 -6.294509 -0.948825 0.038281 24 1 0 -3.790850 2.571362 -0.019601 25 1 0 -5.816762 3.996581 0.000154 26 1 0 5.082200 4.314677 -0.012623 27 1 0 3.363593 2.547644 -0.020317 28 1 0 6.476557 -0.453060 0.028411 29 1 0 8.179537 1.327574 0.029090 30 1 0 7.495942 3.717779 -0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4395605 0.0506661 0.0454300 Leave Link 202 at Sun Feb 17 03:10:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.6132359413 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 03:10:31 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3964 LenP2D= 14779. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 03:10:37 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 03:10:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20951.2992574757 Leave Link 401 at Sun Feb 17 03:11:00 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94156248575 DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94156248575 IErMin= 1 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.05D-04 MaxDP=6.45D-03 OVMax= 1.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.05D-04 CP: 1.00D+00 E= -1752.94532758760 Delta-E= -0.003765101853 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94532758760 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.528D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=2.23D-03 DE=-3.77D-03 OVMax= 2.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.41D-05 CP: 1.00D+00 1.07D+00 E= -1752.94530111504 Delta-E= 0.000026472563 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.94532758760 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 8.50D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.452D-01 0.691D+00 0.354D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.142D-01 0.639D+00 0.375D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=2.11D-03 DE= 2.65D-05 OVMax= 2.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 1.09D+00 3.16D-01 E= -1752.94537648259 Delta-E= -0.000075367557 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94537648259 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.194D-01 0.248D+00 0.273D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: -0.194D-01 0.247D+00 0.273D+00 0.499D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=7.66D-04 DE=-7.54D-05 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.60D-06 CP: 1.00D+00 1.09D+00 4.26D-01 6.24D-01 E= -1752.94538652971 Delta-E= -0.000010047116 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94538652971 IErMin= 5 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.616D-01 0.132D+00 0.341D+00 0.472D+00 Coeff: -0.623D-02 0.616D-01 0.132D+00 0.341D+00 0.472D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=2.78D-04 DE=-1.00D-05 OVMax= 3.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.09D+00 4.58D-01 6.78D-01 6.11D-01 E= -1752.94538780541 Delta-E= -0.000001275700 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94538780541 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-04-0.114D-01 0.262D-01 0.107D+00 0.272D+00 0.606D+00 Coeff: 0.367D-04-0.114D-01 0.262D-01 0.107D+00 0.272D+00 0.606D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=8.46D-05 DE=-1.28D-06 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.12D-07 CP: 1.00D+00 1.10D+00 4.56D-01 7.04D-01 6.66D-01 CP: 6.01D-01 E= -1752.94538792174 Delta-E= -0.000000116332 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94538792174 IErMin= 7 ErrMin= 6.97D-06 ErrMax= 6.97D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.122D-01 0.418D-02 0.340D-01 0.119D+00 0.362D+00 Coeff-Com: 0.492D+00 Coeff: 0.552D-03-0.122D-01 0.418D-02 0.340D-01 0.119D+00 0.362D+00 Coeff: 0.492D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=3.96D-05 DE=-1.16D-07 OVMax= 3.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.10D+00 4.57D-01 7.05D-01 6.72D-01 CP: 6.67D-01 5.05D-01 E= -1752.94538793778 Delta-E= -0.000000016036 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94538793778 IErMin= 8 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.603D-02 0.165D-03 0.998D-02 0.445D-01 0.158D+00 Coeff-Com: 0.285D+00 0.508D+00 Coeff: 0.309D-03-0.603D-02 0.165D-03 0.998D-02 0.445D-01 0.158D+00 Coeff: 0.285D+00 0.508D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.49D-06 DE=-1.60D-08 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.72D-08 CP: 1.00D+00 1.10D+00 4.57D-01 7.04D-01 6.75D-01 CP: 6.66D-01 5.45D-01 5.03D-01 E= -1752.94538793895 Delta-E= -0.000000001168 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94538793895 IErMin= 9 ErrMin= 8.25D-07 ErrMax= 8.25D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.173D-02-0.548D-03 0.615D-03 0.786D-02 0.402D-01 Coeff-Com: 0.967D-01 0.316D+00 0.541D+00 Coeff: 0.101D-03-0.173D-02-0.548D-03 0.615D-03 0.786D-02 0.402D-01 Coeff: 0.967D-01 0.316D+00 0.541D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=3.72D-06 DE=-1.17D-09 OVMax= 4.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.10D+00 4.57D-01 7.05D-01 6.75D-01 CP: 6.69D-01 5.42D-01 6.00D-01 6.62D-01 E= -1752.94538793919 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94538793919 IErMin=10 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.976D-04-0.317D-03-0.112D-02-0.213D-02-0.186D-03 Coeff-Com: 0.132D-01 0.106D+00 0.308D+00 0.576D+00 Coeff: 0.128D-04-0.976D-04-0.317D-03-0.112D-02-0.213D-02-0.186D-03 Coeff: 0.132D-01 0.106D+00 0.308D+00 0.576D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=9.05D-07 DE=-2.39D-10 OVMax= 1.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.10D+00 4.57D-01 7.05D-01 6.75D-01 CP: 6.69D-01 5.46D-01 6.15D-01 7.29D-01 6.16D-01 E= -1752.94538793921 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94538793921 IErMin=11 ErrMin= 7.75D-08 ErrMax= 7.75D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-07 0.749D-04-0.147D-03-0.734D-03-0.190D-02-0.317D-02 Coeff-Com: 0.621D-03 0.405D-01 0.143D+00 0.344D+00 0.477D+00 Coeff: 0.418D-07 0.749D-04-0.147D-03-0.734D-03-0.190D-02-0.317D-02 Coeff: 0.621D-03 0.405D-01 0.143D+00 0.344D+00 0.477D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=2.88D-07 DE=-2.50D-11 OVMax= 4.34D-07 SCF Done: E(RB+HF-LYP) = -1752.94538794 A.U. after 11 cycles Convg = 0.6143D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537016682130D+03 PE=-7.786071416494D+03 EE= 2.621496110484D+03 Leave Link 502 at Sun Feb 17 03:22:28 2008, MaxMem= 222822400 cpu: 686.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3964 LenP2D= 14779. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 03:22:37 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 03:22:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 03:27:18 2008, MaxMem= 222822400 cpu: 277.0 (Enter D:\g03w\l716.exe) Dipole = 6.58046722D-01 2.76433743D-01 1.60920613D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000309905 0.004744685 -0.000486679 2 6 -0.000035056 -0.002215183 -0.000015483 3 7 0.000798535 0.000116457 0.000020402 4 6 0.000065707 -0.003683373 0.001109733 5 16 -0.001144194 0.000879679 -0.000307969 6 16 0.000569613 0.000373533 -0.000349723 7 80 -0.000861641 -0.001177682 0.000023627 8 80 0.001082902 -0.000251350 0.000067977 9 6 -0.000560541 -0.000020686 0.000534432 10 6 -0.000402480 0.000209726 -0.000338891 11 6 0.000008984 -0.000721309 0.000527606 12 6 -0.000068494 0.001275056 -0.000577116 13 6 -0.000008254 -0.000525699 0.000812591 14 6 -0.000019133 0.000452477 0.000778879 15 6 -0.000005311 0.000224923 -0.001000224 16 6 -0.000143729 0.000021582 0.000626121 17 6 0.000650071 0.000836203 -0.000299905 18 6 0.000073419 -0.000309266 -0.000076343 19 6 0.000223674 0.000005409 -0.000407308 20 6 0.000298678 0.000439830 0.001253199 21 1 0.000196754 -0.000177888 -0.000310097 22 1 0.000249334 0.000068379 -0.000049021 23 1 0.000021814 0.000349864 -0.000298022 24 1 -0.000298480 -0.000192443 -0.000405554 25 1 0.000027847 -0.000306857 -0.000719229 26 1 -0.000005075 -0.000324111 -0.000089441 27 1 0.000261569 -0.000058516 0.000060047 28 1 -0.000120060 0.000254468 0.000149757 29 1 -0.000318581 -0.000042580 -0.000142520 30 1 -0.000227966 -0.000245329 -0.000090845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744685 RMS 0.000826713 Leave Link 716 at Sun Feb 17 03:27:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002389282 RMS 0.000452587 Search for a local minimum. Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 Trust test= 3.95D-01 RLast= 1.51D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00218 0.00230 0.00244 0.00298 0.00376 Eigenvalues --- 0.00477 0.00478 0.00480 0.00480 0.00482 Eigenvalues --- 0.00483 0.00484 0.00494 0.00532 0.00536 Eigenvalues --- 0.00563 0.00608 0.00612 0.00628 0.00631 Eigenvalues --- 0.00721 0.00724 0.01050 0.02186 0.02793 Eigenvalues --- 0.03797 0.08752 0.10641 0.12537 0.12947 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16015 0.16064 Eigenvalues --- 0.17183 0.18296 0.19799 0.21909 0.21998 Eigenvalues --- 0.21999 0.22004 0.22067 0.23240 0.23483 Eigenvalues --- 0.23537 0.24416 0.25002 0.25015 0.25029 Eigenvalues --- 0.25138 0.26015 0.26231 0.28861 0.28874 Eigenvalues --- 0.29181 0.29191 0.29197 0.29204 0.29218 Eigenvalues --- 0.29388 0.29453 0.29597 0.29745 0.29779 Eigenvalues --- 0.29792 0.30070 0.30201 0.30222 0.30284 Eigenvalues --- 0.30967 0.31676 0.32063 0.32214 0.35688 Eigenvalues --- 0.44296 0.54306 0.68168 1.256591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30318202D-04. Quartic linear search produced a step of -0.33427. Iteration 1 RMS(Cart)= 0.03360709 RMS(Int)= 0.00023442 Iteration 2 RMS(Cart)= 0.00036462 RMS(Int)= 0.00002765 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48770 -0.00195 -0.00139 -0.00037 -0.00176 2.48594 R2 2.48953 0.00239 0.00125 0.00185 0.00309 2.49262 R3 5.45146 -0.00005 -0.03079 0.03911 0.00833 5.45979 R4 2.22231 -0.00050 -0.00009 -0.00019 -0.00028 2.22202 R5 3.32299 -0.00145 -0.00221 0.00042 -0.00180 3.32119 R6 3.31837 -0.00097 -0.00110 -0.00062 -0.00171 3.31666 R7 4.65988 -0.00013 0.00407 -0.00665 -0.00257 4.65731 R8 4.69873 -0.00007 0.00219 -0.00419 -0.00200 4.69673 R9 3.98433 0.00105 0.00267 -0.00189 0.00078 3.98511 R10 3.98812 0.00095 0.00209 -0.00101 0.00108 3.98921 R11 2.63854 -0.00022 -0.00021 0.00005 -0.00014 2.63840 R12 2.63790 0.00025 -0.00019 0.00099 0.00083 2.63873 R13 2.05475 -0.00026 -0.00007 -0.00011 -0.00018 2.05456 R14 2.64093 0.00023 -0.00014 0.00079 0.00065 2.64158 R15 2.05512 -0.00025 -0.00005 -0.00015 -0.00020 2.05492 R16 2.64826 0.00032 0.00008 0.00082 0.00088 2.64914 R17 2.05420 -0.00036 -0.00015 -0.00015 -0.00030 2.05390 R18 2.65072 -0.00059 -0.00066 0.00030 -0.00038 2.65033 R19 2.64123 0.00032 0.00003 0.00067 0.00070 2.64194 R20 2.05287 -0.00035 -0.00013 -0.00021 -0.00034 2.05253 R21 2.05527 -0.00030 -0.00008 -0.00020 -0.00028 2.05499 R22 2.64125 -0.00001 -0.00007 0.00017 0.00009 2.64135 R23 2.63795 0.00001 -0.00023 0.00059 0.00035 2.63830 R24 2.05490 -0.00031 -0.00008 -0.00020 -0.00028 2.05462 R25 2.65113 -0.00011 -0.00027 0.00055 0.00029 2.65141 R26 2.05433 -0.00027 -0.00012 -0.00002 -0.00014 2.05419 R27 2.65077 -0.00009 -0.00035 0.00075 0.00040 2.65117 R28 2.64083 0.00003 -0.00011 0.00033 0.00023 2.64106 R29 2.05431 -0.00028 -0.00017 0.00004 -0.00013 2.05418 R30 2.63790 0.00009 -0.00019 0.00068 0.00049 2.63839 R31 2.05503 -0.00030 -0.00007 -0.00021 -0.00028 2.05475 R32 2.05456 -0.00034 -0.00010 -0.00020 -0.00030 2.05426 A1 2.13281 -0.00038 0.00273 -0.00955 -0.00683 2.12598 A2 2.60181 0.00095 -0.00812 0.01746 0.00935 2.61116 A3 1.54856 -0.00056 0.00539 -0.00791 -0.00252 1.54604 A4 2.05792 0.00012 -0.00187 0.00247 0.00058 2.05850 A5 2.24631 0.00032 -0.00205 0.00361 0.00157 2.24788 A6 1.97890 -0.00043 0.00393 -0.00614 -0.00220 1.97671 A7 1.65342 0.00024 -0.00658 0.00903 0.00243 1.65585 A8 1.91253 0.00098 0.00037 0.00106 0.00143 1.91396 A9 1.02328 0.00020 0.00306 -0.00363 -0.00055 1.02273 A10 2.14447 0.00008 -0.00623 0.00893 0.00270 2.14718 A11 2.98846 -0.00229 -0.00267 -0.00549 -0.00816 2.98030 A12 2.09285 -0.00018 -0.00007 -0.00033 -0.00040 2.09245 A13 2.09471 0.00006 0.00002 0.00016 0.00009 2.09480 A14 2.09556 0.00013 0.00007 0.00034 0.00031 2.09587 A15 2.09697 0.00000 0.00006 -0.00012 -0.00004 2.09693 A16 2.09709 0.00005 0.00010 0.00002 0.00008 2.09718 A17 2.08912 -0.00005 -0.00016 0.00012 -0.00007 2.08905 A18 2.09452 0.00015 -0.00020 0.00094 0.00071 2.09523 A19 2.07952 -0.00008 0.00007 -0.00048 -0.00043 2.07909 A20 2.10910 -0.00007 0.00014 -0.00037 -0.00025 2.10885 A21 2.12835 -0.00089 -0.00153 -0.00068 -0.00219 2.12616 A22 2.06377 0.00107 0.00124 0.00192 0.00318 2.06695 A23 2.09106 -0.00018 0.00027 -0.00125 -0.00101 2.09005 A24 2.09111 0.00013 -0.00018 0.00078 0.00066 2.09177 A25 2.09847 -0.00009 -0.00015 0.00004 -0.00004 2.09843 A26 2.09350 -0.00003 0.00028 -0.00089 -0.00054 2.09296 A27 2.09985 0.00008 0.00012 0.00000 0.00006 2.09991 A28 2.09593 0.00002 0.00013 0.00002 0.00004 2.09597 A29 2.08726 -0.00009 -0.00023 0.00031 -0.00004 2.08722 A30 2.09760 0.00004 0.00007 0.00003 0.00002 2.09763 A31 2.08896 -0.00013 -0.00028 0.00006 -0.00023 2.08873 A32 2.09660 0.00009 0.00021 -0.00001 0.00019 2.09679 A33 2.09801 0.00008 -0.00040 0.00108 0.00064 2.09865 A34 2.07869 -0.00004 0.00013 -0.00045 -0.00031 2.07838 A35 2.10648 -0.00004 0.00027 -0.00061 -0.00032 2.10616 A36 2.08806 0.00012 -0.00185 0.00342 0.00158 2.08963 A37 2.11244 -0.00008 0.00122 -0.00197 -0.00074 2.11171 A38 2.08268 -0.00004 0.00064 -0.00146 -0.00084 2.08184 A39 2.09870 0.00001 -0.00047 0.00097 0.00048 2.09918 A40 2.10725 -0.00004 0.00008 -0.00027 -0.00019 2.10706 A41 2.07723 0.00003 0.00039 -0.00069 -0.00029 2.07694 A42 2.09722 0.00007 0.00016 -0.00006 0.00006 2.09728 A43 2.08949 -0.00014 -0.00030 0.00005 -0.00024 2.08925 A44 2.09648 0.00008 0.00014 0.00002 0.00018 2.09666 A45 2.09208 -0.00015 0.00003 -0.00030 -0.00040 2.09168 A46 2.09561 0.00007 0.00001 0.00019 0.00014 2.09574 A47 2.09544 0.00008 -0.00003 0.00032 0.00022 2.09566 A48 3.18389 0.00140 -0.00208 0.00877 0.00668 3.19058 A49 3.14176 -0.00002 0.00007 -0.00007 0.00000 3.14176 A50 3.14061 0.00004 0.00009 -0.00028 -0.00019 3.14042 D1 -3.13902 -0.00012 -0.00176 0.00930 0.00753 -3.13149 D2 -0.00941 0.00028 0.00133 0.00211 0.00344 -0.00598 D3 0.00298 -0.00014 -0.00196 0.00883 0.00688 0.00987 D4 3.13259 0.00026 0.00113 0.00164 0.00278 3.13538 D5 3.14007 0.00007 0.00112 -0.00727 -0.00616 3.13391 D6 -0.00054 0.00003 0.00103 -0.00700 -0.00597 -0.00651 D7 -0.00220 0.00010 0.00144 -0.00652 -0.00508 -0.00728 D8 3.14037 0.00007 0.00135 -0.00625 -0.00489 3.13548 D9 -0.00350 0.00016 0.00228 -0.01040 -0.00810 -0.01160 D10 -3.13491 -0.00018 -0.00034 -0.00434 -0.00465 -3.13956 D11 0.00747 -0.00017 -0.00222 0.00741 0.00520 0.01267 D12 3.13753 0.00022 0.00075 0.00053 0.00127 3.13880 D13 0.00166 -0.00008 -0.00109 0.00490 0.00383 0.00548 D14 -0.00802 -0.00003 -0.00868 0.02027 0.01158 0.00356 D15 3.13456 -0.00003 -0.00958 0.02096 0.01140 -3.13723 D16 -3.12818 -0.00003 0.00340 -0.02095 -0.01754 3.13746 D17 -0.01035 0.00008 -0.00749 0.01504 0.00754 -0.00280 D18 3.13260 0.00006 -0.00851 0.01610 0.00759 3.14019 D19 -0.00316 -0.00002 0.00002 -0.00148 -0.00146 -0.00462 D20 3.13729 0.00003 0.00406 -0.01145 -0.00739 3.12990 D21 -0.00200 0.00005 0.00192 -0.00182 0.00010 -0.00191 D22 3.13711 0.00015 0.00246 0.00851 0.01097 -3.13511 D23 -3.13168 -0.00027 -0.00439 -0.01885 -0.02325 3.12826 D24 0.00743 -0.00017 -0.00386 -0.00852 -0.01238 -0.00495 D25 0.00214 -0.00005 -0.00163 0.00117 -0.00045 0.00168 D26 -3.12155 -0.00049 -0.01136 -0.02036 -0.03172 3.12991 D27 3.13181 0.00027 0.00469 0.01821 0.02290 -3.12847 D28 0.00812 -0.00017 -0.00504 -0.00333 -0.00836 -0.00024 D29 0.00279 -0.00008 -0.00185 -0.00235 -0.00420 -0.00141 D30 3.13397 0.00018 0.00358 0.00747 0.01106 -3.13816 D31 -3.13634 -0.00018 -0.00238 -0.01264 -0.01502 3.13183 D32 -0.00516 0.00008 0.00305 -0.00281 0.00024 -0.00491 D33 3.13675 0.00017 0.00556 -0.00297 0.00262 3.13936 D34 -0.00368 0.00012 0.00147 0.00716 0.00862 0.00494 D35 0.00574 -0.00010 0.00004 -0.01296 -0.01290 -0.00716 D36 -3.13469 -0.00015 -0.00406 -0.00283 -0.00690 -3.14158 D37 -3.13667 -0.00016 -0.00513 0.00196 -0.00316 -3.13982 D38 -0.01015 0.00024 0.00750 -0.00363 0.00389 -0.00626 D39 0.00381 -0.00011 -0.00117 -0.00779 -0.00896 -0.00516 D40 3.13032 0.00029 0.01146 -0.01339 -0.00192 3.12840 D41 -0.00304 0.00008 0.00125 0.00364 0.00490 0.00186 D42 3.12074 0.00052 0.01094 0.02507 0.03601 -3.12644 D43 -3.12960 -0.00032 -0.01135 0.00921 -0.00212 -3.13173 D44 -0.00582 0.00012 -0.00166 0.03064 0.02898 0.02316 D45 0.01121 -0.00031 -0.00572 -0.01662 -0.02235 -0.01114 D46 -3.13457 -0.00019 -0.00396 -0.01026 -0.01423 3.13439 D47 -3.13739 -0.00010 -0.00265 -0.00258 -0.00524 3.14055 D48 0.00002 0.00001 -0.00089 0.00378 0.00288 0.00290 D49 -0.01443 0.00040 0.00692 0.02525 0.03216 0.01774 D50 3.13852 0.00008 0.00164 0.00376 0.00541 -3.13925 D51 3.13420 0.00020 0.00384 0.01114 0.01498 -3.13401 D52 0.00397 -0.00012 -0.00144 -0.01034 -0.01178 -0.00781 D53 3.13969 0.00007 0.00099 0.00357 0.00456 -3.13893 D54 -0.00324 0.00009 0.00199 0.00253 0.00452 0.00128 D55 0.00235 -0.00005 -0.00080 -0.00289 -0.00369 -0.00134 D56 -3.14058 -0.00003 0.00020 -0.00393 -0.00373 3.13887 D57 3.13878 0.00006 0.00153 0.00182 0.00335 -3.14106 D58 -0.00002 -0.00002 -0.00013 -0.00041 -0.00054 -0.00056 D59 -0.00145 0.00004 0.00051 0.00287 0.00338 0.00193 D60 -3.14026 -0.00004 -0.00114 0.00064 -0.00050 -3.14076 D61 -0.00179 0.00006 0.00070 0.00578 0.00649 0.00469 D62 3.14094 0.00001 0.00036 0.00112 0.00147 -3.14078 D63 3.13706 0.00013 0.00233 0.00797 0.01031 -3.13582 D64 -0.00340 0.00009 0.00198 0.00331 0.00529 0.00190 D65 0.00973 -0.00027 -0.00441 -0.01983 -0.02424 -0.01451 D66 3.13996 0.00004 0.00086 0.00165 0.00251 -3.14071 D67 -3.13301 -0.00023 -0.00407 -0.01514 -0.01921 3.13097 D68 -0.00277 0.00008 0.00121 0.00634 0.00755 0.00477 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.111339 0.001800 NO RMS Displacement 0.033557 0.001200 NO Predicted change in Energy=-8.932224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 03:27:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.421519 0.129681 0.030169 2 6 0 -0.581313 0.981071 0.026198 3 7 0 -1.439340 1.785050 0.022327 4 6 0 0.226068 -1.174778 0.036886 5 16 0 1.639418 -2.219202 0.057378 6 16 0 -1.289670 -2.059504 0.050122 7 80 0 3.267349 -0.369019 0.032357 8 80 0 -3.191827 -0.459994 0.025676 9 6 0 -7.367836 2.125015 -0.009412 10 6 0 -7.427434 0.730121 -0.002928 11 6 0 -6.249708 -0.022804 0.006466 12 6 0 -5.004670 0.621479 0.007689 13 6 0 -4.946166 2.022753 0.005472 14 6 0 -6.128632 2.768562 -0.004193 15 6 0 5.230482 3.544761 -0.020270 16 6 0 4.287133 2.513489 -0.004406 17 6 0 4.704585 1.174081 0.013450 18 6 0 6.077012 0.883091 0.016755 19 6 0 7.016627 1.917609 0.004732 20 6 0 6.594726 3.248479 -0.004998 21 1 0 -8.284947 2.708607 -0.029267 22 1 0 -8.390031 0.224372 -0.013049 23 1 0 -6.315447 -1.107690 0.008152 24 1 0 -3.985840 2.530020 0.018775 25 1 0 -6.078287 3.854733 -0.020203 26 1 0 4.896710 4.579417 -0.035026 27 1 0 3.229542 2.764705 -0.009860 28 1 0 6.426499 -0.146141 0.029686 29 1 0 8.078010 1.681521 0.006645 30 1 0 7.326871 4.051954 -0.015174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.315504 0.000000 3 N 2.490603 1.175843 0.000000 4 C 1.319038 2.302100 3.396230 0.000000 5 S 2.645992 3.895429 5.051140 1.757498 0.000000 6 S 2.778686 3.122089 3.847566 1.755100 2.933448 7 Hg 2.889197 4.078600 5.176199 3.146213 2.464540 8 Hg 3.661148 2.981854 2.848059 3.491855 5.141668 9 C 8.040956 6.882353 5.938320 8.279986 10.000366 10 C 7.871956 6.850782 6.080360 7.887099 9.534671 11 C 6.673012 5.756637 5.138893 6.577511 8.189327 12 C 5.448476 4.437988 3.750425 5.530643 7.226054 13 C 5.691781 4.487480 3.514913 6.080888 7.833696 14 C 7.061823 5.828276 4.791394 7.478893 9.231695 15 C 5.898427 6.352292 6.898183 6.879060 6.791541 16 C 4.541663 5.104018 5.772680 5.486097 5.423336 17 C 4.408595 5.289436 6.174235 5.057154 4.572914 18 C 5.705472 6.659052 7.570278 6.202320 5.414620 19 C 6.833212 7.655471 8.457024 7.461607 6.784567 20 C 6.916402 7.525798 8.166308 7.754145 7.379329 21 H 9.080580 7.895153 6.907818 9.355343 11.080787 22 H 8.812165 7.845395 7.123838 8.729105 10.323075 23 H 6.849692 6.102749 5.669617 6.541922 8.032295 24 H 5.018622 3.740335 2.653235 5.609459 7.362074 25 H 7.491730 6.202968 5.079884 8.064994 9.821491 26 H 6.311239 6.554431 6.925122 7.411534 7.539211 27 H 3.850967 4.207762 4.770663 4.954046 5.231859 28 H 6.011312 7.097890 8.099444 6.285180 5.216751 29 H 7.812210 8.687628 9.517927 8.355379 7.528192 30 H 7.941673 8.483596 9.054652 8.817190 8.466391 6 7 8 9 10 6 S 0.000000 7 Hg 4.860502 0.000000 8 Hg 2.485404 6.459820 0.000000 9 C 7.379556 10.923787 4.911471 0.000000 10 C 6.742178 10.751174 4.399722 1.396182 0.000000 11 C 5.362092 9.523388 3.089036 2.421484 1.397863 12 C 4.581560 8.331146 2.110996 2.800976 2.425222 13 C 5.480582 8.554713 3.040089 2.423874 2.797796 14 C 6.835841 9.906069 4.364549 1.396355 2.417050 15 C 8.597972 4.378851 9.326063 12.678068 12.967087 16 C 7.212210 3.057804 8.048437 11.661442 11.849535 17 C 6.810911 2.108830 8.063726 12.109837 12.140151 18 C 7.932716 3.076074 9.365647 13.502111 13.505327 19 C 9.209455 4.391641 10.481697 14.385965 14.492794 20 C 9.504810 4.915193 10.465674 14.007688 14.246512 21 H 8.466114 11.955380 5.998576 1.087229 2.156486 22 H 7.458901 11.672561 5.243203 2.158087 1.087417 23 H 5.115285 9.611253 3.190112 3.399737 2.148066 24 H 5.322973 7.811105 3.093652 3.406276 3.883900 25 H 7.610124 10.255913 5.191399 2.157540 3.403484 26 H 9.074901 5.210219 9.530151 12.507751 12.911338 27 H 6.610588 3.134237 7.185675 10.616668 10.849458 28 H 7.949883 3.167004 9.623447 13.980106 13.881656 29 H 10.087150 5.229516 11.471516 15.452220 15.534609 30 H 10.564041 6.002248 11.445626 14.820511 15.123633 11 12 13 14 15 11 C 0.000000 12 C 1.401864 0.000000 13 C 2.425598 1.402496 0.000000 14 C 2.794011 2.423509 1.398052 0.000000 15 C 12.021772 10.644467 10.289865 11.385614 0.000000 16 C 10.837800 9.482481 9.246335 10.418887 1.397741 17 C 11.019488 9.724970 9.687998 10.949944 2.428544 18 C 12.359967 11.084773 11.081941 12.350433 2.793290 19 C 13.407492 12.090969 11.963254 13.172776 2.416311 20 C 13.254468 11.893161 11.605804 12.732406 1.396130 21 H 3.406476 3.888147 3.408674 2.157294 13.541272 22 H 2.154636 3.408635 3.885193 3.403954 14.019394 23 H 1.086878 2.169830 3.416813 3.880771 12.448075 24 H 3.412060 2.163484 1.086150 2.156151 9.272099 25 H 3.881416 3.406958 2.153720 1.087455 11.313016 26 H 12.059220 10.663227 10.169581 11.173107 1.087260 27 H 9.880621 8.508583 8.209320 9.358177 2.147639 28 H 12.676829 11.456935 11.577659 12.889064 3.880169 29 H 14.428730 13.125556 13.028646 14.248174 3.403058 30 H 14.174894 12.799828 12.439675 13.516574 2.156877 16 17 18 19 20 16 C 0.000000 17 C 1.403068 0.000000 18 C 2.421222 1.402940 0.000000 19 C 2.793796 2.428672 1.397586 0.000000 20 C 2.421817 2.806439 2.421479 1.396177 0.000000 21 H 12.573618 13.079929 14.477586 15.322042 14.889483 22 H 12.882182 13.129037 14.482063 15.499434 15.286865 23 H 11.203918 11.253782 12.551347 13.671014 13.625305 24 H 8.273022 8.795572 10.196734 11.019506 10.604958 25 H 10.451847 11.111136 12.513325 13.237440 12.687514 26 H 2.154201 3.411096 3.880544 3.403065 2.157674 27 H 1.087031 2.169420 3.413102 3.880695 3.399783 28 H 3.413456 2.169847 1.087027 2.146611 3.398963 29 H 3.881114 3.411384 2.154434 1.087325 2.157689 30 H 3.406905 3.893502 3.406590 2.156867 1.087066 21 22 23 24 25 21 H 0.000000 22 H 2.486509 0.000000 23 H 4.294701 2.465510 0.000000 24 H 4.303082 4.971310 4.319735 0.000000 25 H 2.486571 4.303921 4.968168 2.476836 0.000000 26 H 13.313754 13.982288 12.572092 9.116064 10.998906 27 H 11.514642 11.894023 10.300611 7.219255 9.371443 28 H 14.985984 14.821224 12.778193 10.750757 13.129324 29 H 16.395199 16.532394 14.661218 12.093659 14.322162 30 H 15.669513 16.176261 14.585448 11.414678 13.406610 26 27 28 29 30 26 H 0.000000 27 H 2.464399 0.000000 28 H 4.967428 4.323786 0.000000 29 H 4.303511 4.968018 2.463406 0.000000 30 H 2.486825 4.294781 4.293796 2.486691 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.489210 0.019354 0.006425 2 6 0 -0.482114 0.906501 0.013475 3 7 0 -1.310448 1.741024 0.019918 4 6 0 0.246625 -1.277158 -0.001922 5 16 0 1.621214 -2.372264 0.004857 6 16 0 -1.300168 -2.106489 0.002552 7 80 0 3.315102 -0.582103 -0.000219 8 80 0 -3.143132 -0.438945 -0.001168 9 6 0 -7.222750 2.295879 -0.001601 10 6 0 -7.332850 0.904079 -0.011382 11 6 0 -6.183174 0.108927 -0.012042 12 6 0 -4.915607 0.707626 -0.004588 13 6 0 -4.806367 2.105790 0.009537 14 6 0 -5.961038 2.894007 0.009847 15 6 0 5.418730 3.258340 -0.009097 16 6 0 4.438642 2.261804 -0.004313 17 6 0 4.807297 0.908035 -0.002575 18 6 0 6.168280 0.567501 -0.004120 19 6 0 7.144756 1.567371 -0.005023 20 6 0 6.771351 2.912674 0.001271 21 1 0 -8.118124 2.912504 -0.013659 22 1 0 -8.313147 0.433687 -0.026409 23 1 0 -6.288180 -0.972811 -0.022985 24 1 0 -3.828283 2.577744 0.027766 25 1 0 -5.871378 3.977755 0.006498 26 1 0 5.122659 4.304511 -0.011390 27 1 0 3.390846 2.551214 -0.005713 28 1 0 6.480251 -0.473797 -0.003605 29 1 0 8.196889 1.292983 -0.006990 30 1 0 7.532124 3.689163 -0.000271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4452603 0.0504182 0.0452900 Leave Link 202 at Sun Feb 17 03:27:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.5217096082 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 03:27:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3957 LenP2D= 14767. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 03:27:32 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 03:27:35 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20951.8200655037 Leave Link 401 at Sun Feb 17 03:27:56 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94368085327 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94368085327 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 8.72D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.50D-04 MaxDP=5.01D-03 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-04 CP: 1.00D+00 E= -1752.94540358013 Delta-E= -0.001722726860 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94540358013 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 8.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.687D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=8.21D-04 DE=-1.72D-03 OVMax= 1.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 1.08D+00 E= -1752.94542293242 Delta-E= -0.000019352285 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94542293242 IErMin= 3 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.397D-01 0.527D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.396D-01 0.526D+00 0.514D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=8.29D-04 DE=-1.94D-05 OVMax= 1.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.95D-06 CP: 1.00D+00 1.09D+00 6.59D-01 E= -1752.94542608596 Delta-E= -0.000003153541 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94542608596 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 6.96D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.159D-01 0.182D+00 0.400D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.378D+00 0.622D+00 Coeff: -0.159D-01 0.181D+00 0.400D+00 0.434D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=4.47D-04 DE=-3.15D-06 OVMax= 6.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.09D+00 7.61D-01 5.59D-01 E= -1752.94542955050 Delta-E= -0.000003464542 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94542955050 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.315D-01 0.158D+00 0.253D+00 0.561D+00 Coeff: -0.366D-02 0.315D-01 0.158D+00 0.253D+00 0.561D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.12D-04 DE=-3.46D-06 OVMax= 1.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.09D+00 7.80D-01 6.10D-01 6.67D-01 E= -1752.94542971289 Delta-E= -0.000000162391 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94542971289 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.168D-01 0.266D-01 0.859D-01 0.394D+00 0.509D+00 Coeff: 0.768D-03-0.168D-01 0.266D-01 0.859D-01 0.394D+00 0.509D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.67D-07 MaxDP=5.27D-05 DE=-1.62D-07 OVMax= 7.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.09D+00 7.82D-01 6.28D-01 7.37D-01 CP: 4.76D-01 E= -1752.94542977910 Delta-E= -0.000000066210 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94542977910 IErMin= 7 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 6.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.115D-01 0.553D-02 0.334D-01 0.192D+00 0.296D+00 Coeff-Com: 0.485D+00 Coeff: 0.647D-03-0.115D-01 0.553D-02 0.334D-01 0.192D+00 0.296D+00 Coeff: 0.485D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.15D-05 DE=-6.62D-08 OVMax= 2.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 7.84D-01 6.23D-01 7.45D-01 CP: 5.28D-01 4.79D-01 E= -1752.94542978277 Delta-E= -0.000000003668 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94542978277 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.503D-02 0.146D-03 0.104D-01 0.713D-01 0.122D+00 Coeff-Com: 0.293D+00 0.509D+00 Coeff: 0.298D-03-0.503D-02 0.146D-03 0.104D-01 0.713D-01 0.122D+00 Coeff: 0.293D+00 0.509D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=3.26D-06 DE=-3.67D-09 OVMax= 5.72D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 1.09D+00 7.84D-01 6.25D-01 7.43D-01 CP: 5.26D-01 5.40D-01 5.94D-01 E= -1752.94542978318 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94542978318 IErMin= 9 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.127D-02-0.791D-03 0.114D-02 0.140D-01 0.287D-01 Coeff-Com: 0.104D+00 0.302D+00 0.552D+00 Coeff: 0.821D-04-0.127D-02-0.791D-03 0.114D-02 0.140D-01 0.287D-01 Coeff: 0.104D+00 0.302D+00 0.552D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.10D-06 DE=-4.06D-10 OVMax= 2.32D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.09D+00 7.84D-01 6.25D-01 7.44D-01 CP: 5.25D-01 5.47D-01 6.90D-01 6.84D-01 E= -1752.94542978319 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 9.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94542978319 IErMin=10 ErrMin= 9.48D-08 ErrMax= 9.48D-08 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-05-0.295D-06-0.504D-03-0.893D-03-0.218D-02-0.892D-03 Coeff-Com: 0.179D-01 0.103D+00 0.320D+00 0.564D+00 Coeff: 0.496D-05-0.295D-06-0.504D-03-0.893D-03-0.218D-02-0.892D-03 Coeff: 0.179D-01 0.103D+00 0.320D+00 0.564D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=4.37D-07 DE=-1.23D-11 OVMax= 6.91D-07 SCF Done: E(RB+HF-LYP) = -1752.94542978 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537016626941D+03 PE=-7.783883935985D+03 EE= 2.620400169653D+03 Leave Link 502 at Sun Feb 17 03:38:16 2008, MaxMem= 222822400 cpu: 618.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3957 LenP2D= 14767. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 03:38:25 2008, MaxMem= 222822400 cpu: 6.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 03:38:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 03:43:06 2008, MaxMem= 222822400 cpu: 277.0 (Enter D:\g03w\l716.exe) Dipole = 6.58799731D-01 2.60324447D-01-1.55111912D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000388850 0.002061122 -0.000434474 2 6 -0.000001471 -0.000664880 -0.000190609 3 7 -0.000018876 0.000160529 0.000041680 4 6 0.000698502 -0.002598367 0.001448074 5 16 -0.000830748 0.000658685 -0.000531897 6 16 0.000403512 0.000353146 -0.000390455 7 80 -0.000700778 -0.000902419 0.000141052 8 80 0.000771442 -0.000107228 -0.000046795 9 6 -0.000105961 0.000070035 -0.000724666 10 6 -0.000026273 0.000088489 -0.000284386 11 6 0.000030879 -0.000452307 -0.000375482 12 6 -0.000433442 0.001065552 0.000758681 13 6 -0.000217254 -0.000344491 0.000678168 14 6 -0.000107023 0.000055923 -0.000761405 15 6 0.000145238 0.000050580 0.001314410 16 6 -0.000193886 -0.000107525 -0.000587661 17 6 0.000862586 0.000983133 0.000080395 18 6 -0.000008928 -0.000240561 -0.000077007 19 6 -0.000025136 0.000167812 0.000731131 20 6 0.000110074 0.000112141 -0.001669037 21 1 0.000170886 -0.000108333 0.000436470 22 1 0.000191933 0.000029645 0.000294574 23 1 0.000019964 0.000245071 0.000030793 24 1 -0.000102463 -0.000083034 -0.000608882 25 1 0.000043054 -0.000207232 0.000593624 26 1 -0.000021227 -0.000226726 -0.000001239 27 1 0.000201359 -0.000045669 -0.000025843 28 1 -0.000089679 0.000195292 -0.000124589 29 1 -0.000221097 -0.000037780 0.000127686 30 1 -0.000156337 -0.000170605 0.000157686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598367 RMS 0.000587963 Leave Link 716 at Sun Feb 17 03:43:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001236052 RMS 0.000288009 Search for a local minimum. Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 Trust test= 4.68D-01 RLast= 1.02D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00210 0.00230 0.00247 0.00296 0.00374 Eigenvalues --- 0.00472 0.00478 0.00480 0.00481 0.00482 Eigenvalues --- 0.00483 0.00484 0.00530 0.00534 0.00563 Eigenvalues --- 0.00590 0.00608 0.00625 0.00629 0.00719 Eigenvalues --- 0.00721 0.00758 0.01693 0.02496 0.02923 Eigenvalues --- 0.03884 0.08779 0.09632 0.12521 0.12922 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16017 0.16068 Eigenvalues --- 0.17173 0.18122 0.19615 0.21838 0.21998 Eigenvalues --- 0.21999 0.22005 0.22036 0.23278 0.23470 Eigenvalues --- 0.23583 0.24517 0.25003 0.25015 0.25028 Eigenvalues --- 0.25143 0.26206 0.26400 0.28860 0.28874 Eigenvalues --- 0.29181 0.29191 0.29197 0.29204 0.29218 Eigenvalues --- 0.29389 0.29464 0.29599 0.29745 0.29781 Eigenvalues --- 0.29793 0.30092 0.30201 0.30222 0.30312 Eigenvalues --- 0.30973 0.31677 0.32063 0.32222 0.35851 Eigenvalues --- 0.41947 0.55220 0.68168 1.261771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.72450888D-05. Quartic linear search produced a step of -0.34594. Iteration 1 RMS(Cart)= 0.02590006 RMS(Int)= 0.00007282 Iteration 2 RMS(Cart)= 0.00013116 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48594 -0.00031 0.00061 -0.00113 -0.00052 2.48542 R2 2.49262 0.00124 -0.00107 0.00365 0.00258 2.49520 R3 5.45979 -0.00001 -0.00288 0.01858 0.01570 5.47549 R4 2.22202 0.00012 0.00010 -0.00020 -0.00011 2.22192 R5 3.32119 -0.00110 0.00062 -0.00229 -0.00166 3.31953 R6 3.31666 -0.00087 0.00059 -0.00175 -0.00116 3.31550 R7 4.65731 -0.00002 0.00089 -0.00402 -0.00313 4.65418 R8 4.69673 -0.00001 0.00069 -0.00233 -0.00164 4.69509 R9 3.98511 0.00090 -0.00027 0.00154 0.00127 3.98638 R10 3.98921 0.00065 -0.00037 0.00160 0.00123 3.99044 R11 2.63840 -0.00013 0.00005 -0.00018 -0.00013 2.63827 R12 2.63873 -0.00014 -0.00029 0.00064 0.00035 2.63908 R13 2.05456 -0.00021 0.00006 -0.00024 -0.00017 2.05439 R14 2.64158 -0.00011 -0.00023 0.00047 0.00025 2.64182 R15 2.05492 -0.00019 0.00007 -0.00024 -0.00017 2.05475 R16 2.64914 -0.00006 -0.00030 0.00081 0.00051 2.64965 R17 2.05390 -0.00025 0.00010 -0.00036 -0.00026 2.05364 R18 2.65033 -0.00049 0.00013 -0.00061 -0.00047 2.64986 R19 2.64194 -0.00006 -0.00024 0.00057 0.00032 2.64226 R20 2.05253 -0.00014 0.00012 -0.00031 -0.00019 2.05234 R21 2.05499 -0.00021 0.00010 -0.00033 -0.00024 2.05476 R22 2.64135 -0.00010 -0.00003 0.00001 -0.00003 2.64132 R23 2.63830 -0.00015 -0.00012 0.00023 0.00011 2.63841 R24 2.05462 -0.00021 0.00010 -0.00033 -0.00023 2.05439 R25 2.65141 -0.00026 -0.00010 0.00012 0.00002 2.65144 R26 2.05419 -0.00021 0.00005 -0.00018 -0.00013 2.05406 R27 2.65117 -0.00024 -0.00014 0.00030 0.00016 2.65133 R28 2.64106 -0.00010 -0.00008 0.00014 0.00006 2.64112 R29 2.05418 -0.00021 0.00005 -0.00017 -0.00012 2.05406 R30 2.63839 -0.00013 -0.00017 0.00036 0.00019 2.63858 R31 2.05475 -0.00021 0.00010 -0.00032 -0.00023 2.05452 R32 2.05426 -0.00023 0.00011 -0.00037 -0.00026 2.05399 A1 2.12598 -0.00012 0.00236 -0.00770 -0.00534 2.12064 A2 2.61116 0.00064 -0.00323 0.01249 0.00925 2.62041 A3 1.54604 -0.00052 0.00087 -0.00479 -0.00391 1.54213 A4 2.05850 0.00039 -0.00020 0.00162 0.00142 2.05992 A5 2.24788 -0.00084 -0.00054 0.00124 0.00069 2.24857 A6 1.97671 0.00046 0.00076 -0.00281 -0.00206 1.97465 A7 1.65585 0.00000 -0.00084 0.00468 0.00384 1.65969 A8 1.91396 -0.00058 -0.00049 0.00149 0.00100 1.91496 A9 1.02273 0.00014 0.00019 -0.00151 -0.00132 1.02141 A10 2.14718 -0.00005 -0.00094 0.00463 0.00370 2.15087 A11 2.98030 -0.00109 0.00282 -0.00890 -0.00608 2.97422 A12 2.09245 -0.00008 0.00014 -0.00043 -0.00030 2.09215 A13 2.09480 0.00004 -0.00003 0.00015 0.00013 2.09493 A14 2.09587 0.00004 -0.00011 0.00033 0.00023 2.09610 A15 2.09693 0.00002 0.00001 0.00001 0.00000 2.09694 A16 2.09718 0.00005 -0.00003 0.00021 0.00016 2.09734 A17 2.08905 -0.00008 0.00003 -0.00015 -0.00014 2.08890 A18 2.09523 -0.00003 -0.00025 0.00066 0.00043 2.09567 A19 2.07909 0.00002 0.00015 -0.00044 -0.00028 2.07881 A20 2.10885 0.00001 0.00009 -0.00025 -0.00015 2.10869 A21 2.12616 -0.00065 0.00076 -0.00260 -0.00185 2.12431 A22 2.06695 0.00062 -0.00110 0.00362 0.00251 2.06946 A23 2.09005 0.00003 0.00035 -0.00099 -0.00064 2.08942 A24 2.09177 0.00004 -0.00023 0.00070 0.00044 2.09222 A25 2.09843 -0.00004 0.00002 -0.00008 -0.00010 2.09832 A26 2.09296 0.00000 0.00019 -0.00049 -0.00035 2.09261 A27 2.09991 0.00002 -0.00002 0.00006 0.00007 2.09998 A28 2.09597 0.00005 -0.00001 0.00006 0.00009 2.09606 A29 2.08722 -0.00007 0.00001 -0.00014 -0.00009 2.08714 A30 2.09763 0.00004 -0.00001 0.00012 0.00009 2.09772 A31 2.08873 -0.00011 0.00008 -0.00035 -0.00028 2.08845 A32 2.09679 0.00007 -0.00006 0.00030 0.00022 2.09701 A33 2.09865 -0.00004 -0.00022 0.00063 0.00041 2.09906 A34 2.07838 0.00002 0.00011 -0.00032 -0.00021 2.07817 A35 2.10616 0.00002 0.00011 -0.00031 -0.00020 2.10596 A36 2.08963 -0.00005 -0.00055 0.00201 0.00147 2.09111 A37 2.11171 -0.00005 0.00026 -0.00120 -0.00094 2.11076 A38 2.08184 0.00010 0.00029 -0.00081 -0.00053 2.08132 A39 2.09918 -0.00008 -0.00017 0.00046 0.00029 2.09946 A40 2.10706 0.00001 0.00006 -0.00015 -0.00008 2.10698 A41 2.07694 0.00006 0.00010 -0.00031 -0.00021 2.07674 A42 2.09728 0.00006 -0.00002 0.00015 0.00011 2.09739 A43 2.08925 -0.00012 0.00008 -0.00039 -0.00031 2.08894 A44 2.09666 0.00006 -0.00006 0.00026 0.00020 2.09685 A45 2.09168 -0.00008 0.00014 -0.00037 -0.00028 2.09140 A46 2.09574 0.00004 -0.00005 0.00023 0.00016 2.09591 A47 2.09566 0.00004 -0.00008 0.00030 0.00020 2.09586 A48 3.19058 0.00023 -0.00231 0.00764 0.00532 3.19590 A49 3.14176 -0.00004 0.00000 -0.00002 -0.00002 3.14174 A50 3.14042 0.00012 0.00006 0.00017 0.00023 3.14065 D1 -3.13149 -0.00022 -0.00261 -0.00080 -0.00339 -3.13488 D2 -0.00598 0.00030 -0.00119 0.00332 0.00215 -0.00383 D3 0.00987 -0.00022 -0.00238 -0.00066 -0.00304 0.00683 D4 3.13538 0.00030 -0.00096 0.00346 0.00250 3.13788 D5 3.13391 0.00016 0.00213 0.00071 0.00284 3.13676 D6 -0.00651 0.00004 0.00207 0.00054 0.00261 -0.00390 D7 -0.00728 0.00017 0.00176 0.00049 0.00224 -0.00504 D8 3.13548 0.00005 0.00169 0.00032 0.00201 3.13749 D9 -0.01160 0.00026 0.00280 0.00073 0.00354 -0.00806 D10 -3.13956 -0.00017 0.00161 -0.00280 -0.00117 -3.14073 D11 0.01267 -0.00022 -0.00180 -0.00954 -0.01134 0.00133 D12 3.13880 0.00028 -0.00044 -0.00555 -0.00599 3.13281 D13 0.00548 -0.00012 -0.00132 -0.00035 -0.00168 0.00380 D14 0.00356 -0.00010 -0.00401 0.01253 0.00853 0.01209 D15 -3.13723 -0.00008 -0.00394 0.00969 0.00574 -3.13149 D16 3.13746 0.00007 0.00607 -0.00342 0.00265 3.14011 D17 -0.00280 0.00012 -0.00261 0.01290 0.01029 0.00749 D18 3.14019 0.00007 -0.00262 0.01017 0.00754 -3.13545 D19 -0.00462 -0.00004 0.00050 -0.00069 -0.00019 -0.00481 D20 3.12990 0.00011 0.00256 0.00504 0.00760 3.13750 D21 -0.00191 0.00002 -0.00003 0.00184 0.00181 -0.00010 D22 -3.13511 -0.00019 -0.00379 -0.00717 -0.01097 3.13711 D23 3.12826 0.00031 0.00804 0.00623 0.01427 -3.14066 D24 -0.00495 0.00010 0.00428 -0.00278 0.00149 -0.00345 D25 0.00168 -0.00004 0.00016 -0.00344 -0.00328 -0.00160 D26 3.12991 0.00026 0.01097 -0.00530 0.00567 3.13558 D27 -3.12847 -0.00033 -0.00792 -0.00783 -0.01575 3.13896 D28 -0.00024 -0.00003 0.00289 -0.00969 -0.00680 -0.00704 D29 -0.00141 0.00007 0.00145 0.00033 0.00178 0.00037 D30 -3.13816 -0.00006 -0.00383 0.00637 0.00254 -3.13562 D31 3.13183 0.00028 0.00519 0.00930 0.01450 -3.13686 D32 -0.00491 0.00015 -0.00008 0.01534 0.01525 0.01034 D33 3.13936 0.00001 -0.00091 0.00491 0.00399 -3.13983 D34 0.00494 -0.00014 -0.00298 -0.00092 -0.00390 0.00104 D35 -0.00716 0.00015 0.00446 -0.00123 0.00322 -0.00394 D36 -3.14158 0.00000 0.00239 -0.00705 -0.00466 3.13694 D37 -3.13982 -0.00003 0.00109 -0.00627 -0.00519 3.13817 D38 -0.00626 0.00013 -0.00134 0.01300 0.01165 0.00538 D39 -0.00516 0.00012 0.00310 -0.00067 0.00243 -0.00272 D40 3.12840 0.00027 0.00066 0.01860 0.01927 -3.13551 D41 0.00186 -0.00002 -0.00170 0.00285 0.00115 0.00301 D42 -3.12644 -0.00033 -0.01246 0.00471 -0.00775 -3.13419 D43 -3.13173 -0.00018 0.00073 -0.01636 -0.01563 3.13583 D44 0.02316 -0.00049 -0.01003 -0.01451 -0.02453 -0.00137 D45 -0.01114 0.00031 0.00773 0.00594 0.01368 0.00253 D46 3.13439 0.00021 0.00492 0.00596 0.01088 -3.13791 D47 3.14055 0.00004 0.00181 -0.00237 -0.00056 3.14000 D48 0.00290 -0.00007 -0.00100 -0.00236 -0.00335 -0.00045 D49 0.01774 -0.00049 -0.01113 -0.01335 -0.02447 -0.00673 D50 -3.13925 -0.00007 -0.00187 -0.00116 -0.00304 3.14090 D51 -3.13401 -0.00022 -0.00518 -0.00499 -0.01017 3.13901 D52 -0.00781 0.00020 0.00407 0.00719 0.01127 0.00345 D53 -3.13893 -0.00009 -0.00158 -0.00163 -0.00321 3.14104 D54 0.00128 -0.00004 -0.00156 0.00105 -0.00051 0.00077 D55 -0.00134 0.00002 0.00128 -0.00165 -0.00037 -0.00171 D56 3.13887 0.00007 0.00129 0.00103 0.00233 3.14120 D57 -3.14106 0.00000 -0.00116 0.00209 0.00093 -3.14012 D58 -0.00056 0.00003 0.00019 0.00069 0.00088 0.00031 D59 0.00193 -0.00005 -0.00117 -0.00063 -0.00180 0.00013 D60 -3.14076 -0.00002 0.00017 -0.00203 -0.00185 3.14057 D61 0.00469 -0.00013 -0.00224 -0.00679 -0.00904 -0.00435 D62 -3.14078 -0.00002 -0.00051 -0.00059 -0.00110 3.14131 D63 -3.13582 -0.00016 -0.00357 -0.00542 -0.00898 3.13838 D64 0.00190 -0.00005 -0.00183 0.00079 -0.00105 0.00085 D65 -0.01451 0.00040 0.00839 0.01376 0.02215 0.00764 D66 -3.14071 -0.00002 -0.00087 0.00158 0.00072 -3.13999 D67 3.13097 0.00029 0.00664 0.00754 0.01418 -3.13804 D68 0.00477 -0.00013 -0.00261 -0.00464 -0.00726 -0.00248 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.087353 0.001800 NO RMS Displacement 0.025887 0.001200 NO Predicted change in Energy=-6.020390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 03:43:10 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.418226 0.155002 0.020975 2 6 0 -0.589109 1.000546 0.008273 3 7 0 -1.447282 1.804210 -0.003544 4 6 0 0.222865 -1.150797 0.034741 5 16 0 1.634251 -2.196259 0.061406 6 16 0 -1.291563 -2.036595 0.044693 7 80 0 3.270359 -0.355526 0.035798 8 80 0 -3.196055 -0.441144 0.025715 9 6 0 -7.397049 2.105920 -0.010315 10 6 0 -7.442393 0.710590 0.000953 11 6 0 -6.256926 -0.030308 0.012064 12 6 0 -5.018014 0.626258 0.012371 13 6 0 -4.974114 2.027783 0.002765 14 6 0 -6.164107 2.761796 -0.010355 15 6 0 5.265906 3.543809 -0.008086 16 6 0 4.313876 2.520515 0.004199 17 6 0 4.719431 1.177379 0.016331 18 6 0 6.089461 0.874903 0.016922 19 6 0 7.037990 1.901309 0.005705 20 6 0 6.627699 3.235834 -0.011422 21 1 0 -8.320073 2.680230 -0.018065 22 1 0 -8.399693 0.194996 0.005254 23 1 0 -6.311869 -1.115655 0.015075 24 1 0 -4.019054 2.544828 -0.002780 25 1 0 -6.124512 3.848310 -0.024763 26 1 0 4.940643 4.581093 -0.018934 27 1 0 3.258571 2.780929 0.003114 28 1 0 6.430248 -0.157204 0.027151 29 1 0 8.097104 1.655763 0.006540 30 1 0 7.366585 4.032923 -0.021635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.315230 0.000000 3 N 2.490102 1.175787 0.000000 4 C 1.320405 2.299626 3.394543 0.000000 5 S 2.647410 3.894318 5.050130 1.756619 0.000000 6 S 2.779756 3.117530 3.844263 1.754488 2.930215 7 Hg 2.897502 4.090865 5.188655 3.149552 2.462885 8 Hg 3.663120 2.979085 2.846169 3.491805 5.139412 9 C 8.055159 6.897119 5.957416 8.286816 10.003912 10 C 7.880255 6.859419 6.094045 7.888098 9.530944 11 C 6.677730 5.760801 5.147657 6.575994 8.183181 12 C 5.456635 4.444694 3.760047 5.534007 7.226453 13 C 5.708325 4.503723 3.533917 6.092043 7.843243 14 C 7.079793 5.846619 4.813051 7.490249 9.241312 15 C 5.914799 6.383545 6.934920 6.890096 6.792800 16 C 4.557633 5.133184 5.805523 5.496893 5.425092 17 C 4.421045 5.311490 6.198520 5.063581 4.571849 18 C 5.716746 6.679758 7.593848 6.206507 5.411369 19 C 6.846247 7.680106 8.485833 7.467405 6.781856 20 C 6.931819 7.555078 8.200910 7.763154 7.378852 21 H 9.095943 7.911374 6.928411 9.362764 11.084901 22 H 8.818024 7.852015 7.136222 8.727000 10.315099 23 H 6.848999 6.101503 5.673638 6.534858 8.019394 24 H 5.039969 3.761576 2.676290 5.626094 7.378475 25 H 7.513324 6.225073 5.104437 8.079839 9.835783 26 H 6.328042 6.587808 6.965407 7.423939 7.541298 27 H 3.868251 4.239626 4.806150 4.967392 5.235858 28 H 6.020126 7.114219 8.118101 6.286405 5.211575 29 H 7.824171 8.710890 9.545546 8.359498 7.523932 30 H 7.957372 8.514063 9.091301 8.826487 8.465770 6 7 8 9 10 6 S 0.000000 7 Hg 4.861810 0.000000 8 Hg 2.484535 6.466989 0.000000 9 C 7.378375 10.947805 4.912960 0.000000 10 C 6.736591 10.765727 4.399828 1.396111 0.000000 11 C 5.355473 9.532864 3.088349 2.421538 1.397993 12 C 4.580204 8.346351 2.111648 2.801736 2.425872 13 C 5.484716 8.582109 3.042634 2.424230 2.797749 14 C 6.838807 9.936245 4.366859 1.396539 2.416938 15 C 8.610696 4.380519 9.353383 12.744330 13.020294 16 C 7.224253 3.059663 8.072853 11.718271 11.894776 17 C 6.816339 2.109499 8.079271 12.152036 12.170788 18 C 7.934552 3.075980 9.378320 13.542603 13.532861 19 C 9.213581 4.391954 10.498723 14.436498 14.529258 20 C 9.514008 4.916485 10.489408 14.070190 14.294911 21 H 8.464770 11.981520 6.000038 1.087136 2.156424 22 H 7.450306 11.683069 5.242417 2.158047 1.087327 23 H 5.104163 9.612352 3.188004 3.399530 2.147895 24 H 5.332064 7.845323 3.097446 3.406398 3.883773 25 H 7.615400 10.292691 5.194018 2.157657 3.403345 26 H 9.090557 5.211818 9.561941 12.583529 12.973849 27 H 6.626763 3.136647 7.214185 10.676988 10.899401 28 H 7.947250 3.166119 9.630490 14.011327 13.899782 29 H 10.088708 5.229112 11.486202 15.500700 15.568216 30 H 10.573882 6.003404 11.471220 14.888867 15.177096 11 12 13 14 15 11 C 0.000000 12 C 1.402135 0.000000 13 C 2.425166 1.402246 0.000000 14 C 2.793736 2.423752 1.398224 0.000000 15 C 12.064426 10.689786 10.351640 11.456733 0.000000 16 C 10.874218 9.522208 9.301051 10.480771 1.397728 17 C 11.042596 9.753029 9.730785 10.998294 2.428831 18 C 12.379528 11.110259 11.123490 12.398026 2.793194 19 C 13.434507 12.123244 12.012771 13.230120 2.416254 20 C 13.292170 11.934533 11.664547 12.800586 1.396188 21 H 3.406538 3.888872 3.409041 2.157522 13.613401 22 H 2.154590 3.409075 3.885062 3.403903 14.069943 23 H 1.086741 2.169868 3.416276 3.880349 12.480225 24 H 3.411688 2.163114 1.086051 2.156011 9.338548 25 H 3.881052 3.406954 2.153715 1.087330 11.394499 26 H 12.109976 10.715248 10.238275 11.252794 1.087139 27 H 9.922087 8.552459 8.267064 9.422707 2.147441 28 H 12.687818 11.475048 11.611815 12.928254 3.880004 29 H 14.452718 13.155464 13.076512 14.304046 3.403031 30 H 14.216576 12.844642 12.502562 13.590273 2.156912 16 17 18 19 20 16 C 0.000000 17 C 1.403080 0.000000 18 C 2.420930 1.403024 0.000000 19 C 2.793603 2.428972 1.397620 0.000000 20 C 2.421921 2.807043 2.421672 1.396277 0.000000 21 H 12.634978 13.125868 14.522228 15.377821 14.958095 22 H 12.924507 13.155858 14.505102 15.531696 15.331975 23 H 11.230686 11.267102 12.560068 13.686523 13.651687 24 H 8.332969 8.844852 10.245542 11.075759 10.669157 25 H 10.522539 11.168108 12.570761 13.305758 12.766917 26 H 2.153916 3.411077 3.880324 3.403045 2.157762 27 H 1.086961 2.169252 3.412779 3.880431 3.399731 28 H 3.413171 2.169822 1.086961 2.146459 3.398997 29 H 3.880801 3.411396 2.154177 1.087205 2.157800 30 H 3.406916 3.893969 3.406702 2.156965 1.086926 21 22 23 24 25 21 H 0.000000 22 H 2.486619 0.000000 23 H 4.294499 2.465139 0.000000 24 H 4.303177 4.971094 4.319312 0.000000 25 H 2.486955 4.303958 4.967659 2.476388 0.000000 26 H 13.396263 14.042898 12.612419 9.188188 11.089394 27 H 11.579101 11.941615 10.333288 7.281457 9.443639 28 H 15.020821 14.834139 12.778119 10.793044 13.178347 29 H 16.449129 16.561345 14.673082 12.148737 14.389670 30 H 15.744873 16.226704 14.615379 11.482490 13.492361 26 27 28 29 30 26 H 0.000000 27 H 2.463827 0.000000 28 H 4.967142 4.323510 0.000000 29 H 4.303656 4.967636 2.462860 0.000000 30 H 2.487106 4.294634 4.293747 2.487035 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.487241 0.033662 -0.002927 2 6 0 -0.488871 0.915157 -0.003804 3 7 0 -1.317433 1.749400 -0.004521 4 6 0 0.244802 -1.264293 -0.004975 5 16 0 1.617485 -2.360338 0.006836 6 16 0 -1.300656 -2.094826 -0.003818 7 80 0 3.319060 -0.579771 0.001617 8 80 0 -3.146227 -0.431465 -0.000479 9 6 0 -7.252402 2.266035 0.000744 10 6 0 -7.348162 0.873224 -0.005114 11 6 0 -6.190252 0.089879 -0.004789 12 6 0 -4.928408 0.701179 0.001875 13 6 0 -4.833866 2.100214 0.009472 14 6 0 -5.996550 2.876867 0.007059 15 6 0 5.454262 3.245129 0.002981 16 6 0 4.465864 2.256842 0.003991 17 6 0 4.822596 0.899878 -0.000990 18 6 0 6.180793 0.548093 -0.006041 19 6 0 7.165806 1.539603 -0.005939 20 6 0 6.804024 2.888196 -0.006052 21 1 0 -8.154062 2.873386 0.001359 22 1 0 -8.323475 0.392555 -0.005827 23 1 0 -6.284403 -0.992727 -0.015071 24 1 0 -3.860740 2.582428 0.008962 25 1 0 -5.917705 3.961334 0.005981 26 1 0 5.166711 4.293546 0.005367 27 1 0 3.420666 2.555224 0.007590 28 1 0 6.484045 -0.495705 -0.009003 29 1 0 8.215349 1.255942 -0.009610 30 1 0 7.571241 3.658121 -0.007478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4508282 0.0501624 0.0451399 Leave Link 202 at Sun Feb 17 03:43:12 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.3973343357 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 03:43:14 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3949 LenP2D= 14748. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 03:43:21 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 03:43:23 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20952.4517826286 Leave Link 401 at Sun Feb 17 03:43:44 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94490101472 DIIS: error= 9.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94490101472 IErMin= 1 ErrMin= 9.90D-04 ErrMax= 9.90D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.20D-05 MaxDP=2.58D-03 OVMax= 3.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.20D-05 CP: 1.00D+00 E= -1752.94546945598 Delta-E= -0.000568441259 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94546945598 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 7.97D-05 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 3.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.106D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=5.36D-04 DE=-5.68D-04 OVMax= 6.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.06D+00 E= -1752.94547257114 Delta-E= -0.000003115161 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94547257114 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 9.46D-05 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.587D+00 0.450D+00 Coeff: -0.371D-01 0.587D+00 0.450D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=5.04D-04 DE=-3.12D-06 OVMax= 6.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 1.00D+00 1.07D+00 5.67D-01 E= -1752.94547521213 Delta-E= -0.000002640987 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94547521213 IErMin= 4 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.140D+00 0.283D+00 0.588D+00 Coeff: -0.104D-01 0.140D+00 0.283D+00 0.588D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.31D-04 DE=-2.64D-06 OVMax= 2.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.07D+00 6.76D-01 6.00D-01 E= -1752.94547568878 Delta-E= -0.000000476657 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94547568878 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 4.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.273D-01 0.117D+00 0.338D+00 0.520D+00 Coeff: -0.263D-02 0.273D-01 0.117D+00 0.338D+00 0.520D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=3.70D-05 DE=-4.77D-07 OVMax= 7.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-07 CP: 1.00D+00 1.07D+00 6.68D-01 6.98D-01 6.04D-01 E= -1752.94547573899 Delta-E= -0.000000050209 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94547573899 IErMin= 6 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 4.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.873D-02 0.255D-01 0.114D+00 0.341D+00 0.528D+00 Coeff: 0.210D-03-0.873D-02 0.255D-01 0.114D+00 0.341D+00 0.528D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=1.24D-05 DE=-5.02D-08 OVMax= 2.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.07D+00 6.73D-01 7.03D-01 6.68D-01 CP: 5.24D-01 E= -1752.94547574845 Delta-E= -0.000000009456 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94547574845 IErMin= 7 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 9.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.876D-02 0.640D-02 0.457D-01 0.187D+00 0.364D+00 Coeff-Com: 0.405D+00 Coeff: 0.406D-03-0.876D-02 0.640D-02 0.457D-01 0.187D+00 0.364D+00 Coeff: 0.405D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=6.73D-06 DE=-9.46D-09 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.46D-08 CP: 1.00D+00 1.07D+00 6.76D-01 6.98D-01 6.78D-01 CP: 5.81D-01 5.11D-01 E= -1752.94547574992 Delta-E= -0.000000001471 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94547574992 IErMin= 8 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.457D-02 0.121D-02 0.160D-01 0.800D-01 0.173D+00 Coeff-Com: 0.262D+00 0.472D+00 Coeff: 0.234D-03-0.457D-02 0.121D-02 0.160D-01 0.800D-01 0.173D+00 Coeff: 0.262D+00 0.472D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=2.93D-06 DE=-1.47D-09 OVMax= 3.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.07D+00 6.76D-01 6.98D-01 6.81D-01 CP: 5.91D-01 5.06D-01 5.85D-01 E= -1752.94547575013 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94547575013 IErMin= 9 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-04-0.986D-03-0.678D-03 0.170D-03 0.997D-02 0.306D-01 Coeff-Com: 0.805D-01 0.316D+00 0.565D+00 Coeff: 0.604D-04-0.986D-03-0.678D-03 0.170D-03 0.997D-02 0.306D-01 Coeff: 0.805D-01 0.316D+00 0.565D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=8.17D-07 DE=-2.11D-10 OVMax= 1.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.07D+00 6.76D-01 6.99D-01 6.82D-01 CP: 5.91D-01 5.25D-01 6.63D-01 6.38D-01 E= -1752.94547575025 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94547575025 IErMin=10 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-05-0.625D-04-0.446D-03-0.141D-02-0.253D-02-0.112D-02 Coeff-Com: 0.154D-01 0.110D+00 0.277D+00 0.603D+00 Coeff: 0.792D-05-0.625D-04-0.446D-03-0.141D-02-0.253D-02-0.112D-02 Coeff: 0.154D-01 0.110D+00 0.277D+00 0.603D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=3.31D-07 DE=-1.16D-10 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -1752.94547575 A.U. after 10 cycles Convg = 0.5201D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537017362050D+03 PE=-7.781633207787D+03 EE= 2.619273035651D+03 Leave Link 502 at Sun Feb 17 03:53:57 2008, MaxMem= 222822400 cpu: 611.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3949 LenP2D= 14748. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 03:54:06 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 03:54:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 03:58:45 2008, MaxMem= 222822400 cpu: 275.0 (Enter D:\g03w\l716.exe) Dipole = 6.67290798D-01 2.46059115D-01-1.23386527D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000636616 0.000105141 -0.000272403 2 6 0.000329848 0.000286329 -0.000161549 3 7 -0.000510268 0.000115622 0.000053494 4 6 0.001017003 -0.001497512 0.000993934 5 16 -0.000578469 0.000439555 -0.000362779 6 16 0.000282622 0.000281465 -0.000223540 7 80 -0.000545130 -0.000562221 0.000021174 8 80 0.000460898 0.000025191 -0.000051180 9 6 0.000123093 0.000133232 0.000178086 10 6 0.000151758 0.000017776 0.000408520 11 6 0.000071506 -0.000286808 -0.000342627 12 6 -0.000595853 0.000787046 0.000129469 13 6 -0.000250445 -0.000186599 -0.000602160 14 6 -0.000132340 -0.000127857 -0.000187679 15 6 0.000221627 -0.000075531 -0.000485089 16 6 -0.000274609 -0.000157834 0.000020671 17 6 0.000916801 0.000942758 -0.000031799 18 6 -0.000056004 -0.000209852 0.000226173 19 6 -0.000134796 0.000219149 -0.000511658 20 6 -0.000024945 -0.000027334 0.000711330 21 1 0.000141986 -0.000066416 -0.000080840 22 1 0.000138115 0.000005379 -0.000241829 23 1 0.000016622 0.000150527 0.000253199 24 1 -0.000005767 -0.000011336 0.000263264 25 1 0.000045423 -0.000132855 0.000224172 26 1 -0.000023912 -0.000141456 0.000030052 27 1 0.000147103 -0.000031027 0.000076415 28 1 -0.000064978 0.000145687 0.000020531 29 1 -0.000135838 -0.000029856 -0.000011664 30 1 -0.000094434 -0.000110364 -0.000043691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497512 RMS 0.000371709 Leave Link 716 at Sun Feb 17 03:58:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001406435 RMS 0.000256216 Search for a local minimum. Step number 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 11 10 12 13 14 15 16 Trust test= 7.64D-01 RLast= 7.62D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00214 0.00230 0.00248 0.00294 0.00384 Eigenvalues --- 0.00478 0.00478 0.00480 0.00482 0.00483 Eigenvalues --- 0.00484 0.00508 0.00532 0.00537 0.00563 Eigenvalues --- 0.00608 0.00620 0.00628 0.00636 0.00718 Eigenvalues --- 0.00724 0.01021 0.02141 0.02613 0.02979 Eigenvalues --- 0.03790 0.08736 0.09547 0.12509 0.12958 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16078 Eigenvalues --- 0.17149 0.17713 0.19481 0.21730 0.21998 Eigenvalues --- 0.22000 0.22004 0.22041 0.22993 0.23452 Eigenvalues --- 0.23650 0.24520 0.25000 0.25010 0.25027 Eigenvalues --- 0.25142 0.26014 0.26310 0.28860 0.28882 Eigenvalues --- 0.29181 0.29191 0.29197 0.29205 0.29217 Eigenvalues --- 0.29390 0.29465 0.29600 0.29745 0.29786 Eigenvalues --- 0.29796 0.30092 0.30201 0.30222 0.30396 Eigenvalues --- 0.30973 0.31675 0.32063 0.32176 0.36443 Eigenvalues --- 0.37626 0.55379 0.69065 1.347711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65111923D-05. Quartic linear search produced a step of -0.18919. Iteration 1 RMS(Cart)= 0.01420684 RMS(Int)= 0.00007104 Iteration 2 RMS(Cart)= 0.00011653 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48542 0.00040 0.00010 0.00038 0.00047 2.48590 R2 2.49520 0.00023 -0.00049 0.00297 0.00248 2.49769 R3 5.47549 -0.00006 -0.00297 -0.00483 -0.00780 5.46769 R4 2.22192 0.00045 0.00002 0.00044 0.00046 2.22237 R5 3.31953 -0.00077 0.00031 -0.00313 -0.00282 3.31671 R6 3.31550 -0.00069 0.00022 -0.00198 -0.00176 3.31374 R7 4.65418 0.00008 0.00059 -0.00027 0.00032 4.65450 R8 4.69509 0.00008 0.00031 -0.00002 0.00029 4.69538 R9 3.98638 0.00070 -0.00024 0.00337 0.00313 3.98950 R10 3.99044 0.00041 -0.00023 0.00233 0.00210 3.99253 R11 2.63827 -0.00005 0.00003 -0.00002 0.00000 2.63827 R12 2.63908 -0.00030 -0.00007 -0.00030 -0.00037 2.63871 R13 2.05439 -0.00015 0.00003 -0.00035 -0.00031 2.05408 R14 2.64182 -0.00024 -0.00005 -0.00023 -0.00028 2.64155 R15 2.05475 -0.00013 0.00003 -0.00028 -0.00025 2.05450 R16 2.64965 -0.00025 -0.00010 -0.00006 -0.00016 2.64949 R17 2.05364 -0.00015 0.00005 -0.00040 -0.00035 2.05329 R18 2.64986 -0.00034 0.00009 -0.00088 -0.00079 2.64907 R19 2.64226 -0.00024 -0.00006 -0.00019 -0.00025 2.64201 R20 2.05234 -0.00001 0.00004 -0.00007 -0.00003 2.05231 R21 2.05476 -0.00013 0.00004 -0.00034 -0.00029 2.05446 R22 2.64132 -0.00012 0.00000 -0.00010 -0.00009 2.64123 R23 2.63841 -0.00021 -0.00002 -0.00023 -0.00025 2.63816 R24 2.05439 -0.00013 0.00004 -0.00032 -0.00027 2.05412 R25 2.65144 -0.00030 0.00000 -0.00048 -0.00049 2.65095 R26 2.05406 -0.00015 0.00002 -0.00032 -0.00030 2.05376 R27 2.65133 -0.00029 -0.00003 -0.00041 -0.00044 2.65089 R28 2.64112 -0.00014 -0.00001 -0.00011 -0.00012 2.64100 R29 2.05406 -0.00016 0.00002 -0.00035 -0.00033 2.05373 R30 2.63858 -0.00022 -0.00004 -0.00020 -0.00024 2.63834 R31 2.05452 -0.00013 0.00004 -0.00031 -0.00026 2.05426 R32 2.05399 -0.00015 0.00005 -0.00037 -0.00032 2.05367 A1 2.12064 0.00013 0.00101 -0.00117 -0.00015 2.12049 A2 2.62041 0.00024 -0.00175 0.00171 -0.00004 2.62037 A3 1.54213 -0.00037 0.00074 -0.00054 0.00019 1.54232 A4 2.05992 0.00047 -0.00027 0.00066 0.00038 2.06030 A5 2.24857 -0.00141 -0.00013 -0.00170 -0.00184 2.24673 A6 1.97465 0.00094 0.00039 0.00112 0.00150 1.97615 A7 1.65969 -0.00015 -0.00073 -0.00088 -0.00161 1.65808 A8 1.91496 -0.00135 -0.00019 -0.00005 -0.00024 1.91471 A9 1.02141 0.00005 0.00025 0.00083 0.00107 1.02248 A10 2.15087 -0.00020 -0.00070 -0.00087 -0.00157 2.14930 A11 2.97422 -0.00031 0.00115 -0.00572 -0.00457 2.96965 A12 2.09215 -0.00001 0.00006 -0.00019 -0.00012 2.09203 A13 2.09493 0.00003 -0.00002 0.00015 0.00013 2.09506 A14 2.09610 -0.00001 -0.00004 0.00004 0.00000 2.09610 A15 2.09694 0.00004 0.00000 0.00013 0.00013 2.09707 A16 2.09734 0.00004 -0.00003 0.00025 0.00022 2.09756 A17 2.08890 -0.00008 0.00003 -0.00037 -0.00034 2.08856 A18 2.09567 -0.00014 -0.00008 -0.00016 -0.00025 2.09541 A19 2.07881 0.00008 0.00005 0.00008 0.00012 2.07893 A20 2.10869 0.00006 0.00003 0.00012 0.00014 2.10884 A21 2.12431 -0.00045 0.00035 -0.00264 -0.00229 2.12202 A22 2.06946 0.00029 -0.00047 0.00260 0.00213 2.07159 A23 2.08942 0.00015 0.00012 0.00003 0.00015 2.08957 A24 2.09222 -0.00001 -0.00008 0.00023 0.00015 2.09236 A25 2.09832 0.00000 0.00002 -0.00002 0.00000 2.09832 A26 2.09261 0.00002 0.00007 -0.00018 -0.00011 2.09250 A27 2.09998 -0.00002 -0.00001 -0.00003 -0.00006 2.09992 A28 2.09606 0.00006 -0.00002 0.00031 0.00027 2.09633 A29 2.08714 -0.00004 0.00002 -0.00022 -0.00022 2.08691 A30 2.09772 0.00003 -0.00002 0.00014 0.00011 2.09783 A31 2.08845 -0.00008 0.00005 -0.00047 -0.00042 2.08803 A32 2.09701 0.00005 -0.00004 0.00035 0.00031 2.09732 A33 2.09906 -0.00012 -0.00008 -0.00016 -0.00024 2.09882 A34 2.07817 0.00006 0.00004 0.00004 0.00008 2.07825 A35 2.10596 0.00007 0.00004 0.00012 0.00015 2.10611 A36 2.09111 -0.00020 -0.00028 -0.00027 -0.00054 2.09056 A37 2.11076 0.00000 0.00018 -0.00005 0.00013 2.11090 A38 2.08132 0.00020 0.00010 0.00031 0.00041 2.08173 A39 2.09946 -0.00013 -0.00005 -0.00026 -0.00032 2.09915 A40 2.10698 0.00005 0.00001 0.00006 0.00008 2.10706 A41 2.07674 0.00008 0.00004 0.00020 0.00024 2.07698 A42 2.09739 0.00005 -0.00002 0.00023 0.00019 2.09757 A43 2.08894 -0.00009 0.00006 -0.00049 -0.00044 2.08850 A44 2.09685 0.00004 -0.00004 0.00029 0.00024 2.09709 A45 2.09140 -0.00002 0.00005 -0.00019 -0.00016 2.09124 A46 2.09591 0.00002 -0.00003 0.00014 0.00010 2.09601 A47 2.09586 0.00000 -0.00004 0.00010 0.00006 2.09592 A48 3.19590 -0.00059 -0.00101 0.00229 0.00129 3.19719 A49 3.14174 -0.00006 0.00000 -0.00001 -0.00001 3.14173 A50 3.14065 0.00006 -0.00004 0.00037 0.00032 3.14097 D1 -3.13488 -0.00013 0.00064 -0.00809 -0.00745 3.14085 D2 -0.00383 0.00023 -0.00041 0.00177 0.00136 -0.00247 D3 0.00683 -0.00014 0.00057 -0.00759 -0.00703 -0.00020 D4 3.13788 0.00022 -0.00047 0.00226 0.00178 3.13966 D5 3.13676 0.00009 -0.00054 0.00646 0.00591 -3.14052 D6 -0.00390 0.00003 -0.00049 0.00609 0.00559 0.00170 D7 -0.00504 0.00011 -0.00042 0.00561 0.00519 0.00015 D8 3.13749 0.00005 -0.00038 0.00524 0.00487 -3.14083 D9 -0.00806 0.00017 -0.00067 0.00897 0.00829 0.00023 D10 -3.14073 -0.00012 0.00022 0.00064 0.00084 -3.13989 D11 0.00133 -0.00010 0.00214 -0.01010 -0.00796 -0.00663 D12 3.13281 0.00025 0.00113 -0.00064 0.00049 3.13330 D13 0.00380 -0.00008 0.00032 -0.00423 -0.00391 -0.00011 D14 0.01209 -0.00008 -0.00161 -0.00315 -0.00477 0.00732 D15 -3.13149 -0.00004 -0.00109 -0.00315 -0.00424 -3.13572 D16 3.14011 0.00003 -0.00050 0.01203 0.01153 -3.13155 D17 0.00749 0.00004 -0.00195 0.00135 -0.00059 0.00689 D18 -3.13545 0.00006 -0.00143 0.00118 -0.00025 -3.13570 D19 -0.00481 0.00003 0.00004 0.00386 0.00390 -0.00090 D20 3.13750 -0.00001 -0.00144 0.00766 0.00622 -3.13946 D21 -0.00010 0.00001 -0.00034 0.00364 0.00330 0.00320 D22 3.13711 0.00009 0.00208 0.00544 0.00752 -3.13856 D23 -3.14066 -0.00001 -0.00270 0.00534 0.00264 -3.13802 D24 -0.00345 0.00006 -0.00028 0.00714 0.00686 0.00341 D25 -0.00160 0.00003 0.00062 -0.00034 0.00028 -0.00132 D26 3.13558 0.00013 -0.00107 0.01276 0.01169 -3.13591 D27 3.13896 0.00005 0.00298 -0.00204 0.00094 3.13990 D28 -0.00704 0.00015 0.00129 0.01106 0.01235 0.00531 D29 0.00037 0.00000 -0.00034 -0.00082 -0.00116 -0.00079 D30 -3.13562 -0.00012 -0.00048 -0.00967 -0.01015 3.13741 D31 -3.13686 -0.00008 -0.00274 -0.00261 -0.00535 3.14097 D32 0.01034 -0.00020 -0.00289 -0.01147 -0.01435 -0.00401 D33 -3.13983 -0.00007 -0.00076 -0.00144 -0.00220 3.14116 D34 0.00104 -0.00004 0.00074 -0.00528 -0.00454 -0.00350 D35 -0.00394 0.00005 -0.00061 0.00757 0.00696 0.00302 D36 3.13694 0.00008 0.00088 0.00373 0.00461 3.14154 D37 3.13817 0.00011 0.00098 0.00483 0.00581 -3.13920 D38 0.00538 -0.00012 -0.00220 -0.00009 -0.00230 0.00309 D39 -0.00272 0.00008 -0.00046 0.00855 0.00809 0.00537 D40 -3.13551 -0.00015 -0.00365 0.00363 -0.00001 -3.13553 D41 0.00301 -0.00007 -0.00022 -0.00577 -0.00598 -0.00297 D42 -3.13419 -0.00017 0.00147 -0.01880 -0.01734 3.13166 D43 3.13583 0.00015 0.00296 -0.00086 0.00210 3.13792 D44 -0.00137 0.00005 0.00464 -0.01390 -0.00926 -0.01063 D45 0.00253 -0.00007 -0.00259 -0.00284 -0.00542 -0.00289 D46 -3.13791 -0.00010 -0.00206 -0.00660 -0.00866 3.13661 D47 3.14000 0.00004 0.00011 0.00237 0.00248 -3.14071 D48 -0.00045 0.00001 0.00063 -0.00139 -0.00076 -0.00121 D49 -0.00673 0.00019 0.00463 0.00978 0.01441 0.00768 D50 3.14090 0.00002 0.00057 0.00174 0.00231 -3.13998 D51 3.13901 0.00008 0.00192 0.00455 0.00647 -3.13771 D52 0.00345 -0.00009 -0.00213 -0.00350 -0.00563 -0.00218 D53 3.14104 0.00000 0.00061 -0.00148 -0.00087 3.14017 D54 0.00077 -0.00002 0.00010 -0.00131 -0.00121 -0.00044 D55 -0.00171 0.00003 0.00007 0.00235 0.00242 0.00070 D56 3.14120 0.00001 -0.00044 0.00252 0.00208 -3.13991 D57 -3.14012 -0.00002 -0.00018 -0.00133 -0.00151 3.14155 D58 0.00031 0.00001 -0.00017 0.00074 0.00057 0.00088 D59 0.00013 -0.00001 0.00034 -0.00151 -0.00117 -0.00103 D60 3.14057 0.00002 0.00035 0.00056 0.00091 3.14148 D61 -0.00435 0.00012 0.00171 0.00848 0.01019 0.00585 D62 3.14131 0.00001 0.00021 0.00025 0.00046 -3.14141 D63 3.13838 0.00009 0.00170 0.00645 0.00815 -3.13665 D64 0.00085 -0.00002 0.00020 -0.00178 -0.00158 -0.00073 D65 0.00764 -0.00021 -0.00419 -0.01260 -0.01679 -0.00915 D66 -3.13999 -0.00005 -0.00014 -0.00455 -0.00469 3.13850 D67 -3.13804 -0.00010 -0.00268 -0.00433 -0.00701 3.13813 D68 -0.00248 0.00007 0.00137 0.00371 0.00508 0.00260 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.066977 0.001800 NO RMS Displacement 0.014220 0.001200 NO Predicted change in Energy=-2.596796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 03:58:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422020 0.152859 0.006565 2 6 0 -0.584626 0.999470 -0.013451 3 7 0 -1.441103 1.805169 -0.031925 4 6 0 0.224928 -1.153934 0.026293 5 16 0 1.633545 -2.200673 0.050939 6 16 0 -1.291346 -2.034737 0.034150 7 80 0 3.269553 -0.359549 0.031381 8 80 0 -3.190771 -0.432999 0.017062 9 6 0 -7.398898 2.104083 -0.000898 10 6 0 -7.439361 0.708735 0.021363 11 6 0 -6.251537 -0.028164 0.026822 12 6 0 -5.015092 0.632616 0.008987 13 6 0 -4.976083 2.033628 -0.018571 14 6 0 -6.168377 2.763756 -0.021608 15 6 0 5.262832 3.542074 -0.005927 16 6 0 4.311781 2.517897 0.002188 17 6 0 4.718820 1.175503 0.016669 18 6 0 6.088850 0.874156 0.022352 19 6 0 7.036237 1.901541 0.012420 20 6 0 6.624810 3.235666 0.003818 21 1 0 -8.323680 2.675294 -0.001743 22 1 0 -8.394609 0.189776 0.034697 23 1 0 -6.302696 -1.113304 0.048206 24 1 0 -4.022887 2.553726 -0.038223 25 1 0 -6.132136 3.850261 -0.033639 26 1 0 4.936223 4.578787 -0.016306 27 1 0 3.256365 2.777192 -0.000896 28 1 0 6.430436 -0.157494 0.033637 29 1 0 8.095370 1.656732 0.016776 30 1 0 7.362836 4.033370 -0.000993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.315480 0.000000 3 N 2.490550 1.176029 0.000000 4 C 1.321719 2.300892 3.396371 0.000000 5 S 2.647428 3.894271 5.050456 1.755128 0.000000 6 S 2.778841 3.115787 3.843393 1.753557 2.929642 7 Hg 2.893375 4.087009 5.184621 3.146556 2.463056 8 Hg 3.660000 2.974036 2.841326 3.490965 5.138078 9 C 8.060651 6.903233 5.965369 8.290846 10.005930 10 C 7.881024 6.860986 6.097877 7.887388 9.528020 11 C 6.676043 5.759474 5.148285 6.573581 8.178931 12 C 5.458239 4.445685 3.761642 5.536233 7.227287 13 C 5.716419 4.511585 3.542379 6.100252 7.849925 14 C 7.088788 5.855855 4.823496 7.498329 9.247746 15 C 5.909348 6.376336 6.925335 6.887235 6.793681 16 C 4.552325 5.126467 5.796966 5.494113 5.425885 17 C 4.416830 5.306452 6.192212 5.061762 4.573692 18 C 5.712572 6.674748 7.587484 6.204735 5.413421 19 C 6.841475 7.674109 8.478004 7.465256 6.783710 20 C 6.926638 7.548301 8.191859 7.760643 7.380294 21 H 9.102199 7.918426 6.937427 9.367095 11.087117 22 H 8.816751 7.851990 7.138990 8.723649 10.309141 23 H 6.843004 6.096223 5.670890 6.527787 8.010387 24 H 5.052067 3.773323 2.688120 5.638692 7.389689 25 H 7.525249 6.237170 5.117440 8.090601 9.845139 26 H 6.321977 6.579612 6.954387 7.420391 7.541438 27 H 3.862731 4.232454 4.797083 4.964282 5.235970 28 H 6.016486 7.109984 8.112796 6.285003 5.213928 29 H 7.819337 8.704897 9.537753 8.357260 7.525685 30 H 7.951940 8.506871 9.081585 8.823752 8.467040 6 7 8 9 10 6 S 0.000000 7 Hg 4.858813 0.000000 8 Hg 2.484688 6.460758 0.000000 9 C 7.377889 10.949263 4.913800 0.000000 10 C 6.732377 10.762071 4.399328 1.396112 0.000000 11 C 5.350691 9.526857 3.087438 2.421503 1.397846 12 C 4.580578 8.343875 2.112758 2.801399 2.425495 13 C 5.489231 8.586052 3.045136 2.423904 2.797263 14 C 6.842081 9.941447 4.368852 1.396345 2.416683 15 C 8.605793 4.381462 9.341581 12.743125 13.014387 16 C 7.219593 3.060520 8.062028 11.717988 11.889608 17 C 6.813812 2.111155 8.071488 12.153257 12.167139 18 C 7.932785 3.077425 9.371235 13.543729 13.529222 19 C 9.211047 4.393267 10.490081 14.436561 14.524662 20 C 9.510184 4.917731 10.478784 14.069289 14.289388 21 H 8.464006 11.983923 6.000716 1.086971 2.156365 22 H 7.443440 11.677090 5.241000 2.158073 1.087195 23 H 5.095377 9.601894 3.185570 3.399360 2.147686 24 H 5.340464 7.853133 3.100968 3.406027 3.883277 25 H 7.620436 10.301383 5.196202 2.157520 3.403094 26 H 9.084265 5.212218 9.548149 12.580923 12.966643 27 H 6.620994 3.136934 7.202168 10.676503 10.893924 28 H 7.946694 3.167335 9.625165 14.013079 13.896826 29 H 10.086510 5.230116 11.477977 15.500734 15.563631 30 H 10.569675 6.004477 11.459817 14.887274 15.170984 11 12 13 14 15 11 C 0.000000 12 C 1.402050 0.000000 13 C 2.424836 1.401826 0.000000 14 C 2.793577 2.423377 1.398092 0.000000 15 C 12.055222 10.681802 10.349442 11.457686 0.000000 16 C 10.865851 9.515508 9.300503 10.483068 1.397678 17 C 11.036198 9.749043 9.732870 11.002503 2.428398 18 C 12.373332 11.106577 11.125591 12.402101 2.793007 19 C 13.427171 12.117950 12.013086 13.232777 2.415916 20 C 13.283578 11.927415 11.663023 12.801914 1.396054 21 H 3.406358 3.888367 3.408581 2.157209 13.614133 22 H 2.154139 3.408504 3.884450 3.403623 14.062903 23 H 1.086556 2.169723 3.415779 3.880014 12.467434 24 H 3.411344 2.162721 1.086034 2.155809 9.338226 25 H 3.880733 3.406294 2.153332 1.087176 11.399169 26 H 12.099250 10.705213 10.233848 11.251956 1.086993 27 H 9.913173 8.544959 8.265979 9.424775 2.147319 28 H 12.682634 11.472794 11.615180 12.933168 3.879648 29 H 14.445509 13.150403 13.076933 14.306693 3.402690 30 H 14.207322 12.836602 12.499928 13.590661 2.156714 16 17 18 19 20 16 C 0.000000 17 C 1.402823 0.000000 18 C 2.420798 1.402791 0.000000 19 C 2.793324 2.428491 1.397555 0.000000 20 C 2.421838 2.806641 2.421637 1.396150 0.000000 21 H 12.636442 13.128462 14.524658 15.379400 14.958991 22 H 12.917954 13.150437 14.499624 15.525516 15.325187 23 H 11.218505 11.256706 12.549943 13.675441 13.639499 24 H 8.334843 8.849857 10.250456 11.078454 10.669596 25 H 10.528622 11.175872 12.578268 13.311862 12.771798 26 H 2.153495 3.410380 3.879991 3.402723 2.157708 27 H 1.086805 2.168984 3.412485 3.879996 3.399506 28 H 3.412829 2.169515 1.086789 2.146409 3.398853 29 H 3.880382 3.410670 2.153737 1.087067 2.157717 30 H 3.406701 3.893397 3.406496 2.156743 1.086755 21 22 23 24 25 21 H 0.000000 22 H 2.486797 0.000000 23 H 4.294223 2.464610 0.000000 24 H 4.302665 4.970466 4.318809 0.000000 25 H 2.486851 4.303789 4.967169 2.475874 0.000000 26 H 13.395840 14.034853 12.598308 9.185152 11.092324 27 H 11.580494 11.934873 10.320563 7.282778 9.449683 28 H 15.023643 14.829111 12.768963 10.799437 13.186540 29 H 16.450623 16.555111 14.662141 12.151534 14.395696 30 H 15.745195 16.219481 14.602652 11.481526 13.496254 26 27 28 29 30 26 H 0.000000 27 H 2.463312 0.000000 28 H 4.966641 4.322996 0.000000 29 H 4.303453 4.967062 2.462460 0.000000 30 H 2.487200 4.294308 4.293473 2.487032 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.489545 0.031048 0.012335 2 6 0 0.486718 0.912701 0.021649 3 7 0 1.314342 1.748172 0.030104 4 6 0 -0.246626 -1.268142 0.006247 5 16 0 -1.617575 -2.363973 -0.004896 6 16 0 1.299686 -2.095114 0.005309 7 80 0 -3.317317 -0.581415 -0.002323 8 80 0 3.141605 -0.427481 0.002158 9 6 0 7.257888 2.256059 -0.013912 10 6 0 7.347389 0.862838 -0.021328 11 6 0 6.186219 0.084609 -0.016959 12 6 0 4.927316 0.701654 -0.004153 13 6 0 4.839076 2.100642 0.008497 14 6 0 6.004949 2.872236 0.001772 15 6 0 -5.446577 3.247876 -0.003429 16 6 0 -4.460094 2.257748 -0.002163 17 6 0 -4.819672 0.901793 -0.001630 18 6 0 -6.178258 0.552411 -0.001841 19 6 0 -7.161190 1.545893 -0.001330 20 6 0 -6.796944 2.893675 -0.007661 21 1 0 8.162002 2.859414 -0.020691 22 1 0 8.320285 0.377679 -0.030687 23 1 0 6.275495 -0.998228 -0.026831 24 1 0 3.868199 2.587080 0.024158 25 1 0 5.930521 3.956862 0.002252 26 1 0 -5.156630 4.295484 -0.004666 27 1 0 -3.414451 2.554015 -0.003586 28 1 0 -6.483352 -0.490675 -0.001540 29 1 0 -8.211059 1.263957 -0.001328 30 1 0 -7.562570 3.664938 -0.010160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4507369 0.0502168 0.0451833 Leave Link 202 at Sun Feb 17 03:58:51 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6761131070 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 03:58:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3948 LenP2D= 14749. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 03:59:01 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 03:59:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20952.1077188898 Leave Link 401 at Sun Feb 17 03:59:24 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.18323300011 DIIS: error= 1.38D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.18323300011 IErMin= 1 ErrMin= 1.38D-01 ErrMax= 1.38D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.13D-02 MaxDP=6.92D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.12D-02 CP: 8.55D-01 E= -1524.88017059944 Delta-E= 211.303062400666 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.01D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1736.18323300011 IErMin= 1 ErrMin= 1.38D-01 ErrMax= 1.01D+00 EMaxC= 1.00D+00 BMatC= 4.31D+02 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.579D-02 Coeff: 0.994D+00 0.579D-02 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.98D-02 MaxDP=6.62D-01 DE= 2.11D+02 OVMax= 9.54D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 5.59D-01 3.95D-02 E= -1751.75284948836 Delta-E= -226.872678888915 Rises=F Damp=F DIIS: error= 4.72D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1751.75284948836 IErMin= 3 ErrMin= 4.72D-02 ErrMax= 4.72D-02 EMaxC= 1.00D+00 BMatC= 1.17D+00 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00 0.180D-02 0.782D+00 Coeff: 0.216D+00 0.180D-02 0.782D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=5.78D-03 MaxDP=2.78D-01 DE=-2.27D+02 OVMax= 3.44D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.67D-03 CP: 5.67D-01 3.93D-02 9.25D-01 E= -1751.61785087109 Delta-E= 0.134998617273 Rises=F Damp=F DIIS: error= 5.91D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1751.75284948836 IErMin= 3 ErrMin= 4.72D-02 ErrMax= 5.91D-02 EMaxC= 1.00D+00 BMatC= 1.37D+00 BMatP= 1.17D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.151D-02 0.522D+00 0.480D+00 Coeff: -0.285D-02 0.151D-02 0.522D+00 0.480D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.26D-03 MaxDP=2.24D-01 DE= 1.35D-01 OVMax= 2.99D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 5.60D-01 3.96D-02 9.73D-01 5.31D-01 E= -1752.85474022151 Delta-E= -1.236889350419 Rises=F Damp=F DIIS: error= 1.06D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.85474022151 IErMin= 5 ErrMin= 1.06D-02 ErrMax= 1.06D-02 EMaxC= 1.00D+00 BMatC= 8.01D-02 BMatP= 1.17D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-02 0.319D-03 0.234D+00 0.255D+00 0.519D+00 Coeff: -0.874D-02 0.319D-03 0.234D+00 0.255D+00 0.519D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=7.81D-02 DE=-1.24D+00 OVMax= 1.18D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.83D-04 CP: 5.57D-01 3.98D-02 9.74D-01 5.35D-01 4.62D-01 E= -1752.92257770866 Delta-E= -0.067837487154 Rises=F Damp=F DIIS: error= 7.93D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.92257770866 IErMin= 6 ErrMin= 7.93D-03 ErrMax= 7.93D-03 EMaxC= 1.00D+00 BMatC= 2.23D-02 BMatP= 8.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02-0.234D-03 0.690D-01 0.744D-01 0.342D+00 0.519D+00 Coeff: -0.409D-02-0.234D-03 0.690D-01 0.744D-01 0.342D+00 0.519D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.40D-04 MaxDP=3.96D-02 DE=-6.78D-02 OVMax= 5.16D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.76D-04 CP: 5.57D-01 3.99D-02 9.74D-01 5.49D-01 5.45D-01 CP: 6.03D-01 E= -1752.93897279705 Delta-E= -0.016395088389 Rises=F Damp=F DIIS: error= 3.43D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.93897279705 IErMin= 7 ErrMin= 3.43D-03 ErrMax= 3.43D-03 EMaxC= 1.00D+00 BMatC= 6.25D-03 BMatP= 2.23D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03-0.119D-03 0.648D-02 0.465D-02 0.162D+00 0.386D+00 Coeff-Com: 0.442D+00 Coeff: -0.362D-03-0.119D-03 0.648D-02 0.465D-02 0.162D+00 0.386D+00 Coeff: 0.442D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.27D-02 DE=-1.64D-02 OVMax= 3.02D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 5.57D-01 3.99D-02 9.74D-01 5.40D-01 5.96D-01 CP: 6.62D-01 4.30D-01 E= -1752.94512759708 Delta-E= -0.006154800030 Rises=F Damp=F DIIS: error= 9.18D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94512759708 IErMin= 8 ErrMin= 9.18D-04 ErrMax= 9.18D-04 EMaxC= 1.00D+00 BMatC= 3.62D-04 BMatP= 6.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.267D-04-0.131D-02-0.379D-02 0.651D-01 0.172D+00 Coeff-Com: 0.262D+00 0.505D+00 Coeff: -0.106D-03 0.267D-04-0.131D-02-0.379D-02 0.651D-01 0.172D+00 Coeff: 0.262D+00 0.505D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=5.68D-03 DE=-6.15D-03 OVMax= 4.20D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.62D-05 CP: 5.57D-01 3.98D-02 9.74D-01 5.41D-01 5.88D-01 CP: 6.82D-01 4.90D-01 5.71D-01 E= -1752.94546084767 Delta-E= -0.000333250588 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94546084767 IErMin= 9 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D+00 BMatC= 2.67D-05 BMatP= 3.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-04 0.134D-04-0.998D-03-0.250D-02 0.216D-01 0.614D-01 Coeff-Com: 0.111D+00 0.274D+00 0.536D+00 Coeff: -0.503D-04 0.134D-04-0.998D-03-0.250D-02 0.216D-01 0.614D-01 Coeff: 0.111D+00 0.274D+00 0.536D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=1.21D-03 DE=-3.33D-04 OVMax= 1.94D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.92D-01 CP: 6.77D-01 4.94D-01 6.19D-01 6.00D-01 E= -1752.94548301875 Delta-E= -0.000022171086 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94548301875 IErMin=10 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D+00 BMatC= 6.97D-06 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-05-0.207D-05-0.355D-03-0.938D-03 0.310D-02 0.111D-01 Coeff-Com: 0.279D-01 0.868D-01 0.361D+00 0.511D+00 Coeff: 0.166D-05-0.207D-05-0.355D-03-0.938D-03 0.310D-02 0.111D-01 Coeff: 0.279D-01 0.868D-01 0.361D+00 0.511D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=4.44D-04 DE=-2.22D-05 OVMax= 6.36D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.91D-01 CP: 6.79D-01 4.95D-01 6.16D-01 6.97D-01 5.71D-01 E= -1752.94549026595 Delta-E= -0.000007247198 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94549026595 IErMin=11 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D+00 BMatC= 2.85D-07 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-05-0.762D-06-0.969D-04-0.240D-03-0.468D-03 0.325D-03 Coeff-Com: 0.402D-02 0.153D-01 0.128D+00 0.243D+00 0.609D+00 Coeff: 0.381D-05-0.762D-06-0.969D-04-0.240D-03-0.468D-03 0.325D-03 Coeff: 0.402D-02 0.153D-01 0.128D+00 0.243D+00 0.609D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.66D-04 DE=-7.25D-06 OVMax= 1.92D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.91D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.08D-01 6.22D-01 CP: 7.17D-01 E= -1752.94549045746 Delta-E= -0.000000191510 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94549045746 IErMin=12 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D+00 BMatC= 9.50D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-05 0.445D-07-0.195D-04-0.392D-04-0.713D-03-0.112D-02 Coeff-Com: -0.804D-03-0.122D-02 0.407D-01 0.985D-01 0.413D+00 0.451D+00 Coeff: 0.168D-05 0.445D-07-0.195D-04-0.392D-04-0.713D-03-0.112D-02 Coeff: -0.804D-03-0.122D-02 0.407D-01 0.985D-01 0.413D+00 0.451D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=5.01D-05 DE=-1.92D-07 OVMax= 8.37D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.90D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.14D-01 6.28D-01 CP: 8.04D-01 5.31D-01 E= -1752.94549056349 Delta-E= -0.000000106027 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94549056349 IErMin=13 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D+00 BMatC= 4.32D-09 BMatP= 9.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-06 0.343D-07 0.145D-05 0.726D-05-0.345D-03-0.624D-03 Coeff-Com: -0.884D-03-0.252D-02 0.752D-02 0.246D-01 0.149D+00 0.232D+00 Coeff-Com: 0.591D+00 Coeff: 0.484D-06 0.343D-07 0.145D-05 0.726D-05-0.345D-03-0.624D-03 Coeff: -0.884D-03-0.252D-02 0.752D-02 0.246D-01 0.149D+00 0.232D+00 Coeff: 0.591D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.61D-05 DE=-1.06D-07 OVMax= 2.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.90D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.13D-01 6.32D-01 CP: 8.14D-01 6.05D-01 7.10D-01 E= -1752.94549056824 Delta-E= -0.000000004748 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94549056824 IErMin=14 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D+00 BMatC= 5.39D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-07-0.154D-07 0.690D-06 0.717D-05-0.824D-04-0.145D-03 Coeff-Com: -0.319D-03-0.116D-02-0.109D-02-0.397D-03 0.242D-01 0.557D-01 Coeff-Com: 0.300D+00 0.623D+00 Coeff: 0.399D-07-0.154D-07 0.690D-06 0.717D-05-0.824D-04-0.145D-03 Coeff: -0.319D-03-0.116D-02-0.109D-02-0.397D-03 0.242D-01 0.557D-01 Coeff: 0.300D+00 0.623D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.98D-08 MaxDP=5.63D-06 DE=-4.75D-09 OVMax= 8.56D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.90D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.14D-01 6.33D-01 CP: 8.18D-01 6.02D-01 7.83D-01 7.69D-01 E= -1752.94549056880 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94549056880 IErMin=15 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D+00 BMatC= 8.44D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-07-0.200D-08-0.563D-06 0.280D-05-0.109D-04-0.142D-04 Coeff-Com: -0.756D-04-0.375D-03-0.126D-02-0.293D-02-0.304D-02 0.387D-02 Coeff-Com: 0.101D+00 0.351D+00 0.552D+00 Coeff: 0.186D-07-0.200D-08-0.563D-06 0.280D-05-0.109D-04-0.142D-04 Coeff: -0.756D-04-0.375D-03-0.126D-02-0.293D-02-0.304D-02 0.387D-02 Coeff: 0.101D+00 0.351D+00 0.552D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=1.76D-06 DE=-5.60D-10 OVMax= 3.98D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.90D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.14D-01 6.32D-01 CP: 8.20D-01 6.04D-01 7.91D-01 8.23D-01 6.31D-01 E= -1752.94549056898 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1752.94549056898 IErMin=16 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D+00 BMatC= 1.87D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-07 0.312D-08-0.494D-06 0.921D-06 0.521D-05 0.112D-04 Coeff-Com: -0.467D-06-0.706D-04-0.650D-03-0.191D-02-0.579D-02-0.656D-02 Coeff-Com: 0.169D-01 0.131D+00 0.368D+00 0.499D+00 Coeff: 0.231D-07 0.312D-08-0.494D-06 0.921D-06 0.521D-05 0.112D-04 Coeff: -0.467D-06-0.706D-04-0.650D-03-0.191D-02-0.579D-02-0.656D-02 Coeff: 0.169D-01 0.131D+00 0.368D+00 0.499D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.10D-06 DE=-1.79D-10 OVMax= 1.21D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 5.57D-01 3.98D-02 9.74D-01 5.40D-01 5.90D-01 CP: 6.79D-01 4.96D-01 6.16D-01 7.14D-01 6.33D-01 CP: 8.20D-01 6.05D-01 7.98D-01 8.29D-01 7.07D-01 CP: 5.69D-01 E= -1752.94549056881 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1752.94549056898 IErMin=17 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D+00 BMatC= 8.38D-13 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-08-0.200D-09-0.156D-06 0.299D-06 0.343D-05 0.633D-05 Coeff-Com: 0.696D-05 0.123D-05-0.204D-03-0.699D-03-0.249D-02-0.346D-02 Coeff-Com: -0.133D-02 0.311D-01 0.131D+00 0.243D+00 0.604D+00 Coeff: 0.194D-08-0.200D-09-0.156D-06 0.299D-06 0.343D-05 0.633D-05 Coeff: 0.696D-05 0.123D-05-0.204D-03-0.699D-03-0.249D-02-0.346D-02 Coeff: -0.133D-02 0.311D-01 0.131D+00 0.243D+00 0.604D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=3.16D-07 DE= 1.62D-10 OVMax= 3.38D-07 SCF Done: E(RB+HF-LYP) = -1752.94549057 A.U. after 17 cycles Convg = 0.4330D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537021873570D+03 PE=-7.782195901686D+03 EE= 2.619552424439D+03 Leave Link 502 at Sun Feb 17 04:17:57 2008, MaxMem= 222822400 cpu: 1111.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3948 LenP2D= 14749. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 04:18:06 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 04:18:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 04:22:46 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole =-6.67342776D-01 2.44047555D-01-1.51031587D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000868505 -0.000585436 -0.000085684 2 6 0.000521101 0.000325158 -0.000018095 3 7 -0.000299384 -0.000144200 0.000036265 4 6 0.000708889 -0.000100058 0.000201527 5 16 -0.000210303 0.000223874 -0.000052768 6 16 0.000085191 0.000060754 -0.000032276 7 80 -0.000163766 -0.000223205 -0.000008535 8 80 0.000111603 0.000116850 -0.000027704 9 6 0.000089250 0.000038584 -0.000038474 10 6 0.000090709 0.000023361 -0.000074392 11 6 0.000051103 -0.000155367 0.000305558 12 6 -0.000308133 0.000324369 -0.000442093 13 6 -0.000034436 -0.000037485 -0.000009070 14 6 -0.000094488 -0.000076801 0.000436641 15 6 0.000129614 -0.000046386 0.000467043 16 6 -0.000233501 -0.000096529 -0.000010272 17 6 0.000492332 0.000480790 0.000127585 18 6 -0.000044007 -0.000157898 -0.000292068 19 6 -0.000083938 0.000131242 0.000662221 20 6 -0.000040101 -0.000061195 -0.000794343 21 1 0.000039510 -0.000018750 -0.000046150 22 1 0.000032876 0.000000258 0.000075495 23 1 0.000005878 0.000032365 -0.000092936 24 1 0.000030471 0.000004735 0.000225703 25 1 0.000020362 -0.000031501 -0.000347582 26 1 -0.000016104 -0.000028863 0.000023928 27 1 0.000049817 -0.000008173 -0.000135226 28 1 -0.000018360 0.000047662 -0.000064825 29 1 -0.000026710 -0.000014022 0.000004201 30 1 -0.000016966 -0.000024134 0.000006326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868505 RMS 0.000243508 Leave Link 716 at Sun Feb 17 04:22:48 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000976777 RMS 0.000168704 Search for a local minimum. Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 11 10 12 13 14 15 16 17 Trust test= 5.71D-01 RLast= 5.56D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00218 0.00230 0.00249 0.00294 0.00382 Eigenvalues --- 0.00475 0.00479 0.00481 0.00482 0.00483 Eigenvalues --- 0.00484 0.00527 0.00532 0.00563 0.00584 Eigenvalues --- 0.00608 0.00621 0.00629 0.00716 0.00723 Eigenvalues --- 0.00952 0.01769 0.02245 0.02680 0.02962 Eigenvalues --- 0.03710 0.07970 0.08845 0.12477 0.12856 Eigenvalues --- 0.15941 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16076 Eigenvalues --- 0.16595 0.17241 0.19287 0.21163 0.21988 Eigenvalues --- 0.21999 0.22000 0.22045 0.22373 0.23447 Eigenvalues --- 0.23655 0.24231 0.24965 0.25005 0.25021 Eigenvalues --- 0.25130 0.25349 0.26287 0.28860 0.28880 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29390 0.29467 0.29605 0.29746 0.29786 Eigenvalues --- 0.29792 0.30105 0.30200 0.30222 0.30351 Eigenvalues --- 0.30992 0.31669 0.32060 0.32130 0.34736 Eigenvalues --- 0.37436 0.55642 0.69123 1.348391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33830754D-05. Quartic linear search produced a step of -0.30057. Iteration 1 RMS(Cart)= 0.00519821 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48590 -0.00005 -0.00014 0.00032 0.00018 2.48607 R2 2.49769 -0.00054 -0.00075 0.00156 0.00082 2.49850 R3 5.46769 0.00002 0.00234 -0.00389 -0.00154 5.46614 R4 2.22237 0.00012 -0.00014 0.00055 0.00042 2.22279 R5 3.31671 -0.00031 0.00085 -0.00301 -0.00216 3.31455 R6 3.31374 -0.00025 0.00053 -0.00149 -0.00096 3.31278 R7 4.65450 0.00003 -0.00010 -0.00005 -0.00015 4.65435 R8 4.69538 0.00013 -0.00009 0.00064 0.00056 4.69594 R9 3.98950 0.00028 -0.00094 0.00347 0.00252 3.99203 R10 3.99253 0.00013 -0.00063 0.00217 0.00154 3.99407 R11 2.63827 -0.00001 0.00000 0.00006 0.00006 2.63833 R12 2.63871 -0.00013 0.00011 -0.00050 -0.00039 2.63832 R13 2.05408 -0.00004 0.00009 -0.00034 -0.00024 2.05384 R14 2.64155 -0.00010 0.00008 -0.00035 -0.00027 2.64127 R15 2.05450 -0.00003 0.00007 -0.00025 -0.00018 2.05433 R16 2.64949 -0.00011 0.00005 -0.00032 -0.00027 2.64922 R17 2.05329 -0.00004 0.00010 -0.00035 -0.00025 2.05305 R18 2.64907 -0.00011 0.00024 -0.00078 -0.00055 2.64852 R19 2.64201 -0.00009 0.00007 -0.00033 -0.00026 2.64176 R20 2.05231 0.00003 0.00001 0.00003 0.00004 2.05234 R21 2.05446 -0.00003 0.00009 -0.00028 -0.00019 2.05427 R22 2.64123 -0.00003 0.00003 -0.00007 -0.00004 2.64119 R23 2.63816 -0.00008 0.00008 -0.00029 -0.00021 2.63795 R24 2.05412 -0.00002 0.00008 -0.00026 -0.00018 2.05394 R25 2.65095 -0.00013 0.00015 -0.00060 -0.00045 2.65050 R26 2.05376 -0.00005 0.00009 -0.00034 -0.00025 2.05352 R27 2.65089 -0.00013 0.00013 -0.00056 -0.00043 2.65046 R28 2.64100 -0.00005 0.00004 -0.00013 -0.00009 2.64090 R29 2.05373 -0.00005 0.00010 -0.00036 -0.00026 2.05347 R30 2.63834 -0.00009 0.00007 -0.00031 -0.00024 2.63810 R31 2.05426 -0.00002 0.00008 -0.00025 -0.00017 2.05409 R32 2.05367 -0.00003 0.00010 -0.00032 -0.00022 2.05345 A1 2.12049 0.00006 0.00005 0.00119 0.00123 2.12172 A2 2.62037 0.00005 0.00001 -0.00066 -0.00065 2.61973 A3 1.54232 -0.00010 -0.00006 -0.00053 -0.00059 1.54174 A4 2.06030 0.00028 -0.00011 0.00087 0.00076 2.06105 A5 2.24673 -0.00096 0.00055 -0.00245 -0.00190 2.24484 A6 1.97615 0.00068 -0.00045 0.00159 0.00114 1.97729 A7 1.65808 -0.00010 0.00048 -0.00085 -0.00037 1.65771 A8 1.91471 -0.00098 0.00007 -0.00070 -0.00063 1.91408 A9 1.02248 -0.00007 -0.00032 0.00051 0.00019 1.02267 A10 2.14930 -0.00016 0.00047 -0.00119 -0.00072 2.14858 A11 2.96965 0.00002 0.00137 -0.00298 -0.00160 2.96805 A12 2.09203 0.00002 0.00004 -0.00005 -0.00001 2.09202 A13 2.09506 0.00000 -0.00004 0.00011 0.00007 2.09513 A14 2.09610 -0.00002 0.00000 -0.00006 -0.00006 2.09604 A15 2.09707 0.00002 -0.00004 0.00017 0.00013 2.09719 A16 2.09756 0.00000 -0.00007 0.00020 0.00013 2.09769 A17 2.08856 -0.00003 0.00010 -0.00037 -0.00027 2.08829 A18 2.09541 -0.00011 0.00008 -0.00048 -0.00040 2.09501 A19 2.07893 0.00006 -0.00004 0.00025 0.00022 2.07915 A20 2.10884 0.00005 -0.00004 0.00022 0.00018 2.10902 A21 2.12202 -0.00018 0.00069 -0.00208 -0.00139 2.12063 A22 2.07159 0.00005 -0.00064 0.00162 0.00098 2.07257 A23 2.08957 0.00013 -0.00005 0.00047 0.00042 2.08999 A24 2.09236 -0.00005 -0.00004 -0.00002 -0.00006 2.09230 A25 2.09832 0.00001 0.00000 0.00002 0.00002 2.09835 A26 2.09250 0.00004 0.00003 0.00000 0.00004 2.09253 A27 2.09992 -0.00001 0.00002 -0.00007 -0.00006 2.09986 A28 2.09633 0.00003 -0.00008 0.00035 0.00025 2.09658 A29 2.08691 -0.00002 0.00007 -0.00023 -0.00018 2.08674 A30 2.09783 0.00001 -0.00003 0.00014 0.00010 2.09793 A31 2.08803 -0.00003 0.00013 -0.00045 -0.00032 2.08771 A32 2.09732 0.00002 -0.00009 0.00031 0.00022 2.09754 A33 2.09882 -0.00011 0.00007 -0.00047 -0.00040 2.09842 A34 2.07825 0.00005 -0.00002 0.00019 0.00017 2.07842 A35 2.10611 0.00006 -0.00005 0.00028 0.00023 2.10634 A36 2.09056 -0.00016 0.00016 -0.00076 -0.00059 2.08997 A37 2.11090 -0.00001 -0.00004 0.00002 -0.00002 2.11087 A38 2.08173 0.00017 -0.00012 0.00074 0.00062 2.08234 A39 2.09915 -0.00010 0.00010 -0.00051 -0.00041 2.09873 A40 2.10706 0.00005 -0.00002 0.00018 0.00016 2.10722 A41 2.07698 0.00005 -0.00007 0.00033 0.00026 2.07724 A42 2.09757 0.00002 -0.00006 0.00022 0.00015 2.09772 A43 2.08850 -0.00003 0.00013 -0.00045 -0.00032 2.08818 A44 2.09709 0.00001 -0.00007 0.00026 0.00018 2.09727 A45 2.09124 0.00002 0.00005 -0.00007 -0.00004 2.09120 A46 2.09601 0.00000 -0.00003 0.00009 0.00006 2.09607 A47 2.09592 -0.00001 -0.00002 0.00001 -0.00001 2.09591 A48 3.19719 -0.00069 -0.00039 0.00000 -0.00039 3.19680 A49 3.14173 -0.00004 0.00000 -0.00005 -0.00005 3.14168 A50 3.14097 0.00000 -0.00010 0.00027 0.00017 3.14115 D1 3.14085 0.00000 0.00224 -0.00503 -0.00279 3.13806 D2 -0.00247 0.00008 -0.00041 0.00209 0.00168 -0.00079 D3 -0.00020 -0.00001 0.00211 -0.00486 -0.00274 -0.00294 D4 3.13966 0.00007 -0.00054 0.00227 0.00173 3.14140 D5 -3.14052 -0.00001 -0.00178 0.00388 0.00210 -3.13841 D6 0.00170 -0.00001 -0.00168 0.00361 0.00193 0.00362 D7 0.00015 0.00001 -0.00156 0.00358 0.00202 0.00217 D8 -3.14083 0.00001 -0.00146 0.00331 0.00185 -3.13898 D9 0.00023 0.00002 -0.00249 0.00572 0.00323 0.00347 D10 -3.13989 -0.00006 -0.00025 -0.00032 -0.00057 -3.14046 D11 -0.00663 0.00003 0.00239 -0.00165 0.00074 -0.00589 D12 3.13330 0.00012 -0.00015 0.00519 0.00504 3.13834 D13 -0.00011 -0.00001 0.00118 -0.00270 -0.00153 -0.00164 D14 0.00732 -0.00001 0.00143 -0.00472 -0.00328 0.00404 D15 -3.13572 0.00000 0.00127 -0.00313 -0.00186 -3.13758 D16 -3.13155 -0.00003 -0.00346 0.00158 -0.00189 -3.13344 D17 0.00689 0.00000 0.00018 -0.00178 -0.00160 0.00529 D18 -3.13570 0.00001 0.00007 -0.00036 -0.00029 -3.13599 D19 -0.00090 0.00003 -0.00117 0.00225 0.00107 0.00017 D20 -3.13946 -0.00005 -0.00187 -0.00083 -0.00270 3.14103 D21 0.00320 -0.00007 -0.00099 -0.00318 -0.00417 -0.00097 D22 -3.13856 -0.00005 -0.00226 0.00324 0.00098 -3.13758 D23 -3.13802 -0.00008 -0.00079 -0.00661 -0.00740 3.13777 D24 0.00341 -0.00006 -0.00206 -0.00019 -0.00225 0.00116 D25 -0.00132 0.00004 -0.00008 0.00383 0.00375 0.00243 D26 -3.13591 -0.00011 -0.00351 -0.00396 -0.00747 3.13980 D27 3.13990 0.00005 -0.00028 0.00727 0.00699 -3.13630 D28 0.00531 -0.00010 -0.00371 -0.00053 -0.00424 0.00107 D29 -0.00079 0.00000 0.00035 -0.00039 -0.00005 -0.00083 D30 3.13741 0.00008 0.00305 -0.00195 0.00110 3.13851 D31 3.14097 -0.00002 0.00161 -0.00678 -0.00517 3.13580 D32 -0.00401 0.00005 0.00431 -0.00834 -0.00402 -0.00804 D33 3.14116 0.00002 0.00066 0.00020 0.00087 -3.14116 D34 -0.00350 0.00010 0.00137 0.00331 0.00467 0.00117 D35 0.00302 -0.00006 -0.00209 0.00179 -0.00030 0.00272 D36 3.14154 0.00002 -0.00139 0.00489 0.00351 -3.13813 D37 -3.13920 -0.00005 -0.00175 0.00036 -0.00139 -3.14059 D38 0.00309 -0.00004 0.00069 -0.00299 -0.00230 0.00079 D39 0.00537 -0.00013 -0.00243 -0.00265 -0.00509 0.00028 D40 -3.13553 -0.00012 0.00000 -0.00600 -0.00599 -3.14152 D41 -0.00297 0.00006 0.00180 -0.00091 0.00089 -0.00209 D42 3.13166 0.00021 0.00521 0.00684 0.01205 -3.13948 D43 3.13792 0.00005 -0.00063 0.00242 0.00179 3.13971 D44 -0.01063 0.00020 0.00278 0.01017 0.01296 0.00233 D45 -0.00289 0.00008 0.00163 0.00212 0.00375 0.00086 D46 3.13661 0.00014 0.00260 0.00417 0.00677 -3.13980 D47 -3.14071 -0.00003 -0.00074 -0.00081 -0.00155 3.14092 D48 -0.00121 0.00003 0.00023 0.00124 0.00147 0.00026 D49 0.00768 -0.00021 -0.00433 -0.00696 -0.01130 -0.00362 D50 -3.13998 -0.00004 -0.00070 -0.00202 -0.00271 3.14050 D51 -3.13771 -0.00011 -0.00194 -0.00402 -0.00596 3.13951 D52 -0.00218 0.00006 0.00169 0.00093 0.00262 0.00044 D53 3.14017 0.00002 0.00026 0.00199 0.00225 -3.14077 D54 -0.00044 0.00001 0.00036 0.00059 0.00096 0.00051 D55 0.00070 -0.00003 -0.00073 -0.00010 -0.00082 -0.00012 D56 -3.13991 -0.00004 -0.00062 -0.00149 -0.00211 3.14116 D57 3.14155 0.00002 0.00045 0.00015 0.00060 -3.14103 D58 0.00088 -0.00001 -0.00017 -0.00042 -0.00060 0.00029 D59 -0.00103 0.00003 0.00035 0.00156 0.00190 0.00087 D60 3.14148 0.00000 -0.00027 0.00099 0.00071 -3.14099 D61 0.00585 -0.00016 -0.00306 -0.00643 -0.00949 -0.00365 D62 -3.14141 0.00000 -0.00014 0.00030 0.00015 -3.14126 D63 -3.13665 -0.00014 -0.00245 -0.00587 -0.00832 3.13821 D64 -0.00073 0.00002 0.00047 0.00086 0.00133 0.00060 D65 -0.00915 0.00026 0.00505 0.00911 0.01416 0.00501 D66 3.13850 0.00008 0.00141 0.00417 0.00558 -3.13911 D67 3.13813 0.00010 0.00211 0.00236 0.00446 -3.14059 D68 0.00260 -0.00007 -0.00153 -0.00259 -0.00412 -0.00152 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.024546 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-1.531883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 04:22:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422100 0.149695 0.010605 2 6 0 -0.584152 0.996974 -0.006950 3 7 0 -1.440658 1.803011 -0.023224 4 6 0 0.225822 -1.157669 0.029472 5 16 0 1.633456 -2.203967 0.046454 6 16 0 -1.291088 -2.036365 0.036725 7 80 0 3.268899 -0.362418 0.030020 8 80 0 -3.187761 -0.430920 0.018962 9 6 0 -7.397085 2.104732 -0.003922 10 6 0 -7.436343 0.709318 0.018509 11 6 0 -6.248091 -0.026598 0.025808 12 6 0 -5.012519 0.635549 0.009593 13 6 0 -4.974501 2.036396 -0.012501 14 6 0 -6.167275 2.765467 -0.017912 15 6 0 5.259007 3.541515 -0.004093 16 6 0 4.308993 2.516412 0.005289 17 6 0 4.717842 1.174795 0.017464 18 6 0 6.087887 0.874544 0.020737 19 6 0 7.034010 1.903045 0.013000 20 6 0 6.621229 3.236555 -0.002442 21 1 0 -8.322250 2.675008 -0.013163 22 1 0 -8.391003 0.189352 0.025706 23 1 0 -6.298211 -1.111674 0.046247 24 1 0 -4.021630 2.557345 -0.025234 25 1 0 -6.131751 3.851791 -0.037075 26 1 0 4.931059 4.577708 -0.014129 27 1 0 3.253403 2.774441 0.002125 28 1 0 6.430398 -0.156677 0.029545 29 1 0 8.093269 1.659162 0.015309 30 1 0 7.358347 4.034910 -0.010777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.315574 0.000000 3 N 2.490877 1.176249 0.000000 4 C 1.322150 2.302145 3.397875 0.000000 5 S 2.647337 3.894440 5.050832 1.753985 0.000000 6 S 2.777510 3.114934 3.842756 1.753048 2.929359 7 Hg 2.892559 4.085990 5.183806 3.145273 2.462976 8 Hg 3.656266 2.969567 2.836299 3.490103 5.136982 9 C 8.059904 6.902405 5.964095 8.291748 10.005903 10 C 7.878349 6.858273 6.094764 7.886351 9.526241 11 C 6.672538 5.755777 5.144053 6.571976 8.176804 12 C 5.456294 4.443122 3.757956 5.536808 7.227253 13 C 5.716947 4.511717 3.541557 6.103045 7.851703 14 C 7.089636 5.856530 4.823614 7.500994 9.249368 15 C 5.907649 6.373163 6.921580 6.885957 6.793949 16 C 4.550748 5.123643 5.793811 5.492881 5.426064 17 C 4.416364 5.305032 6.190593 5.061500 4.574966 18 C 5.711974 6.673220 7.585709 6.204335 5.414781 19 C 6.840437 7.671881 8.475336 7.464560 6.784884 20 C 6.925176 7.545413 8.188376 7.759604 7.381026 21 H 9.101726 7.917953 6.936626 9.368071 11.087110 22 H 8.813205 7.848581 7.135375 8.721476 10.306220 23 H 6.837756 6.090952 5.665336 6.524216 8.006525 24 H 5.054187 3.775095 2.688948 5.643152 7.392917 25 H 7.527334 6.239129 5.118988 8.094309 9.847721 26 H 6.319700 6.575657 6.949662 7.418605 7.541152 27 H 3.860782 4.229220 4.793593 4.962709 5.235527 28 H 6.016134 7.108879 8.111516 6.284803 5.215586 29 H 7.818270 8.702680 9.535091 8.356522 7.526881 30 H 7.950275 8.503668 9.077666 8.822551 8.467659 6 7 8 9 10 6 S 0.000000 7 Hg 4.857533 0.000000 8 Hg 2.484982 6.457032 0.000000 9 C 7.377909 10.947657 4.914109 0.000000 10 C 6.730770 10.758762 4.398931 1.396146 0.000000 11 C 5.348940 9.522913 3.086931 2.421496 1.397702 12 C 4.581365 8.341357 2.113572 2.800864 2.424963 13 C 5.491569 8.585438 3.046486 2.423563 2.796920 14 C 6.843812 9.941193 4.369868 1.396138 2.416528 15 C 8.603381 4.382053 9.334273 12.737386 13.007450 16 C 7.217318 3.061057 8.055326 11.713319 11.883547 17 C 6.813161 2.112491 8.067024 12.150585 12.163096 18 C 7.932397 3.078450 9.367064 13.540991 13.525240 19 C 9.210145 4.394163 10.484847 14.432514 14.519509 20 C 9.508416 4.918513 10.472206 14.063931 14.282951 21 H 8.463850 11.982593 6.000899 1.086843 2.156332 22 H 7.440613 11.672950 5.240087 2.158108 1.087102 23 H 5.091799 9.596418 3.184191 3.399311 2.147587 24 H 5.344331 7.853654 3.102744 3.405732 3.882960 25 H 7.622850 10.302246 5.197291 2.157403 3.402968 26 H 9.080951 5.212443 9.539532 12.573736 12.958323 27 H 6.617965 3.137021 7.194665 10.671525 10.887409 28 H 7.946989 3.168187 9.622074 14.011224 13.893761 29 H 10.085809 5.230827 11.473016 15.496774 15.558634 30 H 10.567657 6.005143 11.452725 14.881143 15.163881 11 12 13 14 15 11 C 0.000000 12 C 1.401905 0.000000 13 C 2.424756 1.401537 0.000000 14 C 2.793577 2.422967 1.397957 0.000000 15 C 12.047639 10.674693 10.343604 11.452613 0.000000 16 C 10.859067 9.509377 9.295913 10.479253 1.397659 17 C 11.031550 9.745295 9.730610 11.000784 2.427898 18 C 12.368849 11.102984 11.123283 12.400245 2.792918 19 C 13.421545 12.113027 12.009278 13.229461 2.415680 20 C 13.276609 11.920968 11.657677 12.797186 1.395942 21 H 3.406219 3.887702 3.408115 2.156878 13.608874 22 H 2.153766 3.407859 3.884007 3.403415 14.055627 23 H 1.086425 2.169593 3.415553 3.879882 12.458892 24 H 3.411230 2.162493 1.086054 2.155727 9.332698 25 H 3.880644 3.405741 2.153019 1.087074 11.395030 26 H 12.090269 10.696538 10.226357 11.245320 1.086898 27 H 9.905794 8.538172 8.260952 9.420703 2.147298 28 H 12.679157 11.470326 11.613917 12.932229 3.879422 29 H 14.440101 13.145703 13.073244 14.303431 3.402451 30 H 14.199730 12.829435 12.493727 13.585065 2.156551 16 17 18 19 20 16 C 0.000000 17 C 1.402584 0.000000 18 C 2.420833 1.402563 0.000000 19 C 2.793205 2.427962 1.397505 0.000000 20 C 2.421797 2.806088 2.421587 1.396021 0.000000 21 H 12.632252 13.126141 14.522219 15.375673 14.954029 22 H 12.911449 13.145835 14.495094 15.519920 15.318398 23 H 11.210596 11.250875 12.544367 13.668860 13.631632 24 H 8.330780 8.848257 10.248720 11.075051 10.664534 25 H 10.525881 11.175104 12.577237 13.309296 12.767858 26 H 2.153203 3.409732 3.879805 3.402493 2.157662 27 H 1.086674 2.168798 3.412368 3.879747 3.399385 28 H 3.412676 2.169289 1.086651 2.146410 3.398744 29 H 3.880171 3.410004 2.153419 1.086975 2.157634 30 H 3.406561 3.892727 3.406314 2.156527 1.086639 21 22 23 24 25 21 H 0.000000 22 H 2.486910 0.000000 23 H 4.294091 2.464319 0.000000 24 H 4.302246 4.970050 4.318522 0.000000 25 H 2.486700 4.303675 4.966955 2.475549 0.000000 26 H 13.389192 14.026282 12.588455 9.177834 11.086624 27 H 11.576090 11.927926 10.311991 7.278323 9.446869 28 H 15.022013 14.825440 12.764395 10.798788 13.186351 29 H 16.446946 16.549673 14.655825 12.148217 14.393108 30 H 15.739455 16.212084 14.594251 11.475508 13.491366 26 27 28 29 30 26 H 0.000000 27 H 2.463040 0.000000 28 H 4.966320 4.322674 0.000000 29 H 4.303296 4.966722 2.462238 0.000000 30 H 2.487242 4.294126 4.293265 2.486960 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488878 0.028563 0.008706 2 6 0 0.487333 0.910431 0.016143 3 7 0 1.315320 1.745868 0.022931 4 6 0 -0.247293 -1.271316 0.003036 5 16 0 -1.617724 -2.366014 -0.001224 6 16 0 1.299235 -2.096802 0.002739 7 80 0 -3.316173 -0.582333 -0.001501 8 80 0 3.138973 -0.426323 0.001346 9 6 0 7.257636 2.254162 -0.007704 10 6 0 7.345352 0.860798 -0.015814 11 6 0 6.183391 0.084001 -0.013891 12 6 0 4.925568 0.702947 -0.002792 13 6 0 4.838901 2.101780 0.004925 14 6 0 6.005617 2.871874 0.001177 15 6 0 -5.440743 3.250235 -0.004855 16 6 0 -4.455681 2.258719 -0.004989 17 6 0 -4.817661 0.903652 -0.002779 18 6 0 -6.176444 0.555959 -0.001068 19 6 0 -7.157737 1.550988 -0.002618 20 6 0 -6.791543 2.898124 -0.001483 21 1 0 8.162428 2.856306 -0.005615 22 1 0 8.317501 0.374271 -0.018973 23 1 0 6.271177 -0.998832 -0.023221 24 1 0 3.868512 2.589409 0.013606 25 1 0 5.932373 3.956448 0.009199 26 1 0 -5.149001 4.297246 -0.005946 27 1 0 -3.409695 2.553290 -0.005941 28 1 0 -6.482912 -0.486578 0.001220 29 1 0 -8.207881 1.270435 -0.000953 30 1 0 -7.555957 3.670427 -0.000354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4502369 0.0502636 0.0452160 Leave Link 202 at Sun Feb 17 04:22:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9495831810 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 04:22:54 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3949 LenP2D= 14751. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 04:23:01 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 04:23:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20951.8768651250 Leave Link 401 at Sun Feb 17 04:23:24 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94541995404 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94541995404 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 3.94D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=1.19D-03 OVMax= 1.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 E= -1752.94549794481 Delta-E= -0.000077990772 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94549794481 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 3.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=2.52D-04 DE=-7.80D-05 OVMax= 3.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 1.05D+00 E= -1752.94549817010 Delta-E= -0.000000225286 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94549817010 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.610D+00 0.432D+00 Coeff: -0.421D-01 0.610D+00 0.432D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.91D-04 DE=-2.25D-07 OVMax= 3.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.06D+00 5.37D-01 E= -1752.94549937649 Delta-E= -0.000001206390 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94549937649 IErMin= 4 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.231D+00 0.275D+00 0.513D+00 Coeff: -0.192D-01 0.231D+00 0.275D+00 0.513D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=6.29D-05 DE=-1.21D-06 OVMax= 9.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.06D+00 5.68D-01 6.49D-01 E= -1752.94549952155 Delta-E= -0.000000145064 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94549952155 IErMin= 5 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.617D-01 0.112D+00 0.317D+00 0.515D+00 Coeff: -0.633D-02 0.617D-01 0.112D+00 0.317D+00 0.515D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=2.39D-05 DE=-1.45D-07 OVMax= 5.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 1.06D+00 5.86D-01 7.10D-01 6.85D-01 E= -1752.94549953862 Delta-E= -0.000000017070 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94549953862 IErMin= 6 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03-0.276D-02 0.260D-01 0.124D+00 0.366D+00 0.488D+00 Coeff: -0.694D-03-0.276D-02 0.260D-01 0.124D+00 0.366D+00 0.488D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=1.29D-05 DE=-1.71D-08 OVMax= 2.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.06D+00 5.88D-01 7.31D-01 7.06D-01 CP: 5.21D-01 E= -1752.94549954307 Delta-E= -0.000000004444 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94549954307 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.106D-01 0.146D-02 0.375D-01 0.168D+00 0.327D+00 Coeff-Com: 0.477D+00 Coeff: 0.435D-03-0.106D-01 0.146D-02 0.375D-01 0.168D+00 0.327D+00 Coeff: 0.477D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=5.30D-06 DE=-4.44D-09 OVMax= 8.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.06D+00 5.91D-01 7.24D-01 7.35D-01 CP: 5.58D-01 4.79D-01 E= -1752.94549954372 Delta-E= -0.000000000652 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94549954372 IErMin= 8 ErrMin= 4.54D-07 ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.669D-02-0.183D-02 0.119D-01 0.725D-01 0.166D+00 Coeff-Com: 0.316D+00 0.442D+00 Coeff: 0.356D-03-0.669D-02-0.183D-02 0.119D-01 0.725D-01 0.166D+00 Coeff: 0.316D+00 0.442D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=1.30D-06 DE=-6.52D-10 OVMax= 2.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.06D+00 5.90D-01 7.27D-01 7.32D-01 CP: 5.80D-01 5.29D-01 5.25D-01 E= -1752.94549954377 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94549954377 IErMin= 9 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 8.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.237D-02-0.117D-02 0.223D-02 0.196D-01 0.525D-01 Coeff-Com: 0.121D+00 0.240D+00 0.568D+00 Coeff: 0.142D-03-0.237D-02-0.117D-02 0.223D-02 0.196D-01 0.525D-01 Coeff: 0.121D+00 0.240D+00 0.568D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=2.98D-07 DE=-5.41D-11 OVMax= 4.93D-07 SCF Done: E(RB+HF-LYP) = -1752.94549954 A.U. after 9 cycles Convg = 0.7740D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026567577D+03 PE=-7.782748748189D+03 EE= 2.619827097887D+03 Leave Link 502 at Sun Feb 17 04:32:36 2008, MaxMem= 222822400 cpu: 550.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3949 LenP2D= 14751. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 04:32:46 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 04:32:48 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 04:37:26 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole =-6.72893141D-01 2.44439227D-01-7.20544482D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000781296 -0.000563082 0.000031187 2 6 0.000530112 0.000224257 0.000054037 3 7 0.000016113 -0.000324969 0.000021625 4 6 0.000251185 0.000627852 -0.000234576 5 16 0.000076349 -0.000001230 0.000104842 6 16 -0.000071295 -0.000134284 0.000061403 7 80 0.000105982 0.000061750 -0.000026656 8 80 -0.000126036 0.000169117 -0.000005771 9 6 0.000006067 -0.000070314 -0.000119712 10 6 -0.000001051 0.000052318 -0.000297931 11 6 0.000015304 -0.000056414 0.000208576 12 6 0.000001527 -0.000009583 0.000106985 13 6 0.000130534 0.000049279 0.000086302 14 6 -0.000046701 -0.000015586 -0.000264927 15 6 0.000029496 -0.000021200 -0.000193121 16 6 -0.000134743 -0.000016383 0.000016671 17 6 0.000080653 0.000038205 -0.000057957 18 6 -0.000011358 -0.000069407 0.000162132 19 6 -0.000017333 0.000015508 -0.000419233 20 6 -0.000040126 -0.000032227 0.000374075 21 1 -0.000044092 0.000016359 0.000131913 22 1 -0.000047837 0.000000034 0.000214117 23 1 -0.000003837 -0.000046630 -0.000167239 24 1 0.000019243 -0.000014634 -0.000004667 25 1 -0.000000385 0.000047906 0.000095729 26 1 -0.000005683 0.000048541 -0.000018335 27 1 -0.000027355 0.000013093 0.000044838 28 1 0.000015108 -0.000026247 0.000053117 29 1 0.000047680 0.000001464 0.000023853 30 1 0.000033778 0.000036507 0.000018722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781296 RMS 0.000176317 Leave Link 716 at Sun Feb 17 04:37:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000651154 RMS 0.000100494 Search for a local minimum. Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 Trust test= 5.86D-01 RLast= 3.88D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00220 0.00230 0.00255 0.00295 0.00386 Eigenvalues --- 0.00478 0.00480 0.00482 0.00483 0.00483 Eigenvalues --- 0.00520 0.00528 0.00559 0.00563 0.00607 Eigenvalues --- 0.00619 0.00629 0.00708 0.00720 0.00776 Eigenvalues --- 0.01008 0.02008 0.02460 0.02723 0.02962 Eigenvalues --- 0.03647 0.08350 0.08913 0.12268 0.12833 Eigenvalues --- 0.14651 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16061 Eigenvalues --- 0.16097 0.17197 0.19086 0.20336 0.21964 Eigenvalues --- 0.21999 0.22000 0.22040 0.22151 0.23442 Eigenvalues --- 0.23576 0.24130 0.24950 0.25005 0.25022 Eigenvalues --- 0.25113 0.25236 0.26308 0.28861 0.28884 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29390 0.29470 0.29604 0.29746 0.29784 Eigenvalues --- 0.29794 0.30111 0.30199 0.30222 0.30405 Eigenvalues --- 0.30989 0.31664 0.32061 0.32137 0.35284 Eigenvalues --- 0.39983 0.55601 0.69174 1.267241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12562849D-05. Quartic linear search produced a step of -0.29124. Iteration 1 RMS(Cart)= 0.01142072 RMS(Int)= 0.00002583 Iteration 2 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48607 -0.00048 -0.00005 -0.00063 -0.00069 2.48539 R2 2.49850 -0.00065 -0.00024 -0.00034 -0.00057 2.49793 R3 5.46614 0.00005 0.00045 -0.00314 -0.00269 5.46345 R4 2.22279 -0.00023 -0.00012 0.00012 0.00000 2.22279 R5 3.31455 0.00008 0.00063 -0.00127 -0.00064 3.31391 R6 3.31278 0.00014 0.00028 -0.00027 0.00001 3.31279 R7 4.65435 0.00002 0.00004 0.00043 0.00048 4.65483 R8 4.69594 0.00016 -0.00016 0.00114 0.00098 4.69692 R9 3.99203 -0.00004 -0.00074 0.00167 0.00094 3.99297 R10 3.99407 -0.00004 -0.00045 0.00097 0.00052 3.99459 R11 2.63833 -0.00002 -0.00002 0.00005 0.00004 2.63837 R12 2.63832 0.00005 0.00011 -0.00016 -0.00005 2.63827 R13 2.05384 0.00005 0.00007 -0.00011 -0.00004 2.05380 R14 2.64127 0.00006 0.00008 -0.00006 0.00002 2.64129 R15 2.05433 0.00004 0.00005 -0.00007 -0.00001 2.05431 R16 2.64922 0.00006 0.00008 -0.00014 -0.00006 2.64916 R17 2.05305 0.00004 0.00007 -0.00012 -0.00005 2.05300 R18 2.64852 0.00004 0.00016 -0.00028 -0.00012 2.64840 R19 2.64176 0.00008 0.00007 -0.00002 0.00006 2.64181 R20 2.05234 0.00001 -0.00001 0.00002 0.00001 2.05235 R21 2.05427 0.00005 0.00006 -0.00006 -0.00001 2.05426 R22 2.64119 0.00004 0.00001 0.00008 0.00009 2.64129 R23 2.63795 0.00003 0.00006 -0.00007 -0.00001 2.63794 R24 2.05394 0.00005 0.00005 -0.00006 -0.00001 2.05393 R25 2.65050 0.00003 0.00013 -0.00026 -0.00012 2.65038 R26 2.05352 0.00003 0.00007 -0.00015 -0.00008 2.05344 R27 2.65046 0.00002 0.00013 -0.00028 -0.00016 2.65030 R28 2.64090 0.00003 0.00003 0.00002 0.00005 2.64095 R29 2.05347 0.00003 0.00008 -0.00015 -0.00008 2.05339 R30 2.63810 0.00002 0.00007 -0.00010 -0.00003 2.63807 R31 2.05409 0.00005 0.00005 -0.00006 0.00000 2.05408 R32 2.05345 0.00005 0.00006 -0.00008 -0.00002 2.05343 A1 2.12172 0.00004 -0.00036 0.00215 0.00180 2.12352 A2 2.61973 -0.00014 0.00019 -0.00239 -0.00221 2.61752 A3 1.54174 0.00010 0.00017 0.00024 0.00041 1.54215 A4 2.06105 0.00002 -0.00022 0.00034 0.00012 2.06118 A5 2.24484 -0.00025 0.00055 -0.00161 -0.00106 2.24378 A6 1.97729 0.00023 -0.00033 0.00127 0.00094 1.97822 A7 1.65771 -0.00002 0.00011 -0.00077 -0.00066 1.65705 A8 1.91408 -0.00019 0.00018 -0.00057 -0.00038 1.91370 A9 1.02267 -0.00010 -0.00006 0.00019 0.00014 1.02281 A10 2.14858 -0.00011 0.00021 -0.00126 -0.00105 2.14754 A11 2.96805 -0.00001 0.00047 -0.00015 0.00032 2.96836 A12 2.09202 0.00003 0.00000 0.00006 0.00006 2.09208 A13 2.09513 -0.00002 -0.00002 -0.00001 -0.00003 2.09509 A14 2.09604 0.00000 0.00002 -0.00004 -0.00003 2.09601 A15 2.09719 0.00000 -0.00004 0.00009 0.00005 2.09724 A16 2.09769 -0.00002 -0.00004 0.00003 -0.00002 2.09767 A17 2.08829 0.00002 0.00008 -0.00009 -0.00002 2.08826 A18 2.09501 -0.00003 0.00012 -0.00039 -0.00027 2.09474 A19 2.07915 0.00001 -0.00007 0.00022 0.00016 2.07931 A20 2.10902 0.00002 -0.00005 0.00017 0.00012 2.10913 A21 2.12063 -0.00001 0.00041 -0.00072 -0.00032 2.12031 A22 2.07257 -0.00004 -0.00028 0.00023 -0.00005 2.07252 A23 2.08999 0.00005 -0.00012 0.00049 0.00037 2.09035 A24 2.09230 -0.00005 0.00002 -0.00022 -0.00020 2.09210 A25 2.09835 0.00001 -0.00001 0.00001 0.00000 2.09835 A26 2.09253 0.00005 -0.00001 0.00021 0.00020 2.09273 A27 2.09986 0.00001 0.00002 -0.00002 0.00000 2.09985 A28 2.09658 0.00000 -0.00007 0.00015 0.00008 2.09667 A29 2.08674 0.00000 0.00005 -0.00012 -0.00007 2.08667 A30 2.09793 0.00000 -0.00003 0.00006 0.00003 2.09797 A31 2.08771 0.00001 0.00009 -0.00017 -0.00008 2.08763 A32 2.09754 -0.00001 -0.00006 0.00011 0.00004 2.09758 A33 2.09842 -0.00006 0.00012 -0.00045 -0.00034 2.09809 A34 2.07842 0.00003 -0.00005 0.00020 0.00015 2.07856 A35 2.10634 0.00004 -0.00007 0.00026 0.00019 2.10653 A36 2.08997 -0.00010 0.00017 -0.00082 -0.00065 2.08932 A37 2.11087 0.00001 0.00001 0.00014 0.00014 2.11102 A38 2.08234 0.00009 -0.00018 0.00068 0.00051 2.08285 A39 2.09873 -0.00005 0.00012 -0.00043 -0.00031 2.09842 A40 2.10722 0.00003 -0.00005 0.00017 0.00013 2.10734 A41 2.07724 0.00002 -0.00008 0.00026 0.00018 2.07742 A42 2.09772 -0.00001 -0.00004 0.00008 0.00004 2.09777 A43 2.08818 0.00001 0.00009 -0.00016 -0.00007 2.08811 A44 2.09727 -0.00001 -0.00005 0.00009 0.00003 2.09731 A45 2.09120 0.00004 0.00001 0.00006 0.00007 2.09128 A46 2.09607 -0.00002 -0.00002 0.00000 -0.00002 2.09605 A47 2.09591 -0.00002 0.00000 -0.00006 -0.00005 2.09586 A48 3.19680 -0.00050 0.00011 -0.00183 -0.00171 3.19509 A49 3.14168 -0.00002 0.00001 -0.00005 -0.00003 3.14165 A50 3.14115 -0.00003 -0.00005 0.00005 0.00000 3.14115 D1 3.13806 0.00006 0.00081 0.00166 0.00248 3.14053 D2 -0.00079 -0.00001 -0.00049 0.00258 0.00209 0.00130 D3 -0.00294 0.00005 0.00080 0.00098 0.00178 -0.00116 D4 3.14140 -0.00002 -0.00050 0.00190 0.00139 -3.14040 D5 -3.13841 -0.00005 -0.00061 -0.00189 -0.00250 -3.14091 D6 0.00362 -0.00003 -0.00056 -0.00194 -0.00250 0.00112 D7 0.00217 -0.00004 -0.00059 -0.00072 -0.00131 0.00086 D8 -3.13898 -0.00001 -0.00054 -0.00077 -0.00131 -3.14029 D9 0.00347 -0.00006 -0.00094 -0.00115 -0.00209 0.00137 D10 -3.14046 0.00000 0.00017 -0.00194 -0.00177 3.14095 D11 -0.00589 0.00009 -0.00022 0.00654 0.00632 0.00044 D12 3.13834 0.00002 -0.00147 0.00743 0.00596 -3.13889 D13 -0.00164 0.00003 0.00044 0.00054 0.00099 -0.00065 D14 0.00404 0.00003 0.00096 -0.00251 -0.00155 0.00248 D15 -3.13758 0.00001 0.00054 -0.00214 -0.00160 -3.13918 D16 -3.13344 0.00000 0.00055 -0.00919 -0.00864 3.14111 D17 0.00529 -0.00002 0.00047 -0.00299 -0.00252 0.00277 D18 -3.13599 -0.00003 0.00008 -0.00270 -0.00262 -3.13861 D19 0.00017 -0.00001 -0.00031 -0.00284 -0.00315 -0.00298 D20 3.14103 0.00001 0.00079 -0.00372 -0.00293 3.13810 D21 -0.00097 0.00002 0.00121 -0.00083 0.00039 -0.00058 D22 -3.13758 -0.00009 -0.00029 -0.00840 -0.00868 3.13693 D23 3.13777 0.00010 0.00216 0.00416 0.00631 -3.13911 D24 0.00116 -0.00001 0.00066 -0.00342 -0.00276 -0.00160 D25 0.00243 -0.00005 -0.00109 -0.00244 -0.00354 -0.00110 D26 3.13980 0.00006 0.00218 -0.00062 0.00156 3.14135 D27 -3.13630 -0.00013 -0.00203 -0.00743 -0.00946 3.13742 D28 0.00107 -0.00002 0.00123 -0.00560 -0.00437 -0.00330 D29 -0.00083 0.00002 0.00001 0.00143 0.00145 0.00061 D30 3.13851 0.00005 -0.00032 0.00485 0.00453 -3.14014 D31 3.13580 0.00013 0.00151 0.00896 0.01047 -3.13691 D32 -0.00804 0.00016 0.00117 0.01238 0.01355 0.00552 D33 -3.14116 -0.00001 -0.00025 0.00032 0.00007 -3.14109 D34 0.00117 -0.00003 -0.00136 0.00121 -0.00015 0.00103 D35 0.00272 -0.00004 0.00009 -0.00316 -0.00307 -0.00035 D36 -3.13813 -0.00006 -0.00102 -0.00226 -0.00329 -3.14142 D37 -3.14059 -0.00002 0.00040 -0.00359 -0.00319 3.13941 D38 0.00079 -0.00002 0.00067 -0.00287 -0.00220 -0.00141 D39 0.00028 0.00000 0.00148 -0.00446 -0.00298 -0.00269 D40 -3.14152 0.00000 0.00175 -0.00374 -0.00199 3.13967 D41 -0.00209 0.00004 -0.00026 0.00509 0.00483 0.00274 D42 -3.13948 -0.00007 -0.00351 0.00328 -0.00023 -3.13971 D43 3.13971 0.00004 -0.00052 0.00437 0.00385 -3.13962 D44 0.00233 -0.00007 -0.00377 0.00256 -0.00121 0.00111 D45 0.00086 -0.00003 -0.00109 -0.00018 -0.00127 -0.00041 D46 -3.13980 -0.00005 -0.00197 -0.00015 -0.00212 3.14126 D47 3.14092 0.00002 0.00045 0.00032 0.00078 -3.14149 D48 0.00026 -0.00001 -0.00043 0.00035 -0.00007 0.00019 D49 -0.00362 0.00010 0.00329 0.00176 0.00505 0.00143 D50 3.14050 0.00003 0.00079 0.00099 0.00178 -3.14090 D51 3.13951 0.00006 0.00174 0.00126 0.00299 -3.14068 D52 0.00044 -0.00002 -0.00076 0.00049 -0.00027 0.00017 D53 -3.14077 -0.00002 -0.00065 -0.00013 -0.00079 -3.14155 D54 0.00051 -0.00001 -0.00028 -0.00041 -0.00069 -0.00017 D55 -0.00012 0.00001 0.00024 -0.00016 0.00008 -0.00004 D56 3.14116 0.00001 0.00062 -0.00044 0.00018 3.14134 D57 -3.14103 -0.00002 -0.00017 -0.00087 -0.00105 3.14110 D58 0.00029 -0.00001 0.00017 -0.00103 -0.00085 -0.00056 D59 0.00087 -0.00002 -0.00055 -0.00059 -0.00115 -0.00027 D60 -3.14099 -0.00001 -0.00021 -0.00074 -0.00095 3.14124 D61 -0.00365 0.00010 0.00276 0.00218 0.00495 0.00130 D62 -3.14126 -0.00001 -0.00005 -0.00089 -0.00094 3.14099 D63 3.13821 0.00009 0.00242 0.00233 0.00476 -3.14021 D64 0.00060 -0.00002 -0.00039 -0.00074 -0.00113 -0.00053 D65 0.00501 -0.00014 -0.00412 -0.00276 -0.00689 -0.00188 D66 -3.13911 -0.00007 -0.00162 -0.00200 -0.00362 3.14046 D67 -3.14059 -0.00003 -0.00130 0.00033 -0.00097 -3.14156 D68 -0.00152 0.00004 0.00120 0.00110 0.00230 0.00078 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.052874 0.001800 NO RMS Displacement 0.011421 0.001200 NO Predicted change in Energy=-7.548728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 04:37:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422790 0.143736 0.024640 2 6 0 -0.581926 0.992394 0.014463 3 7 0 -1.438614 1.798342 0.004755 4 6 0 0.226944 -1.163426 0.040519 5 16 0 1.634487 -2.209356 0.051402 6 16 0 -1.290647 -2.040940 0.049557 7 80 0 3.268574 -0.366307 0.030797 8 80 0 -3.185859 -0.433036 0.026504 9 6 0 -7.391625 2.108327 -0.013759 10 6 0 -7.432814 0.712849 0.001077 11 6 0 -6.245605 -0.024715 0.012695 12 6 0 -5.009287 0.636168 0.010215 13 6 0 -4.969137 2.037007 -0.002692 14 6 0 -6.160967 2.767570 -0.016284 15 6 0 5.251112 3.541391 -0.007875 16 6 0 4.303165 2.514325 0.003094 17 6 0 4.715189 1.173741 0.014377 18 6 0 6.085710 0.876050 0.014318 19 6 0 7.029597 1.906601 0.002789 20 6 0 6.613958 3.239256 -0.007175 21 1 0 -8.316001 2.679878 -0.020438 22 1 0 -8.388196 0.194218 0.007497 23 1 0 -6.297118 -1.109846 0.022794 24 1 0 -4.015471 2.556665 -0.002894 25 1 0 -6.123911 3.853944 -0.028039 26 1 0 4.920968 4.576896 -0.016469 27 1 0 3.247052 2.770055 0.002662 28 1 0 6.430272 -0.154444 0.023262 29 1 0 8.089367 1.664945 0.003420 30 1 0 7.349395 4.039152 -0.015065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.315211 0.000000 3 N 2.490571 1.176248 0.000000 4 C 1.321847 2.302718 3.398151 0.000000 5 S 2.646878 3.894234 5.050522 1.753643 0.000000 6 S 2.776562 3.115227 3.842394 1.753053 2.929979 7 Hg 2.891135 4.083220 5.181119 3.144361 2.463228 8 Hg 3.654452 2.968579 2.834146 3.490113 5.137282 9 C 8.057678 6.900587 5.961105 8.291556 10.005865 10 C 7.876227 6.856602 6.091694 7.886308 9.526686 11 C 6.670533 5.754283 5.141086 6.572011 8.177408 12 C 5.454371 4.441671 3.755048 5.536928 7.227616 13 C 5.714727 4.509893 3.538589 6.102778 7.851266 14 C 7.087457 5.854733 4.820837 7.500758 9.248972 15 C 5.904050 6.365706 6.913090 6.883307 6.793716 16 C 4.547248 5.116690 5.786248 5.490249 5.425618 17 C 4.414261 5.300218 6.185427 5.060373 4.575744 18 C 5.710083 6.668651 7.580644 6.203651 5.416132 19 C 6.837987 7.666237 8.468904 7.463416 6.786065 20 C 6.921980 7.538541 8.180482 7.757566 7.381459 21 H 9.099479 7.916106 6.933699 9.367850 11.087019 22 H 8.811148 7.846974 7.132315 8.721521 10.306953 23 H 6.835835 6.089573 5.662415 6.524306 8.007502 24 H 5.051846 3.773125 2.686131 5.642610 7.391882 25 H 7.525140 6.237297 5.116501 8.093953 9.846962 26 H 6.315711 6.567454 6.940108 7.415417 7.540476 27 H 3.856746 4.221527 4.785363 4.959311 5.234241 28 H 6.014877 7.105366 8.107594 6.284872 5.217567 29 H 7.816068 8.697343 9.528915 8.355762 7.528478 30 H 7.946930 8.496438 9.069219 8.820387 8.468084 6 7 8 9 10 6 S 0.000000 7 Hg 4.857081 0.000000 8 Hg 2.485501 6.454779 0.000000 9 C 7.378507 10.943748 4.914124 0.000000 10 C 6.731413 10.755703 4.398900 1.396165 0.000000 11 C 5.349592 9.520326 3.086902 2.421556 1.397712 12 C 4.582220 8.338366 2.113848 2.800600 2.424757 13 C 5.492146 8.581195 3.046645 2.423562 2.796982 14 C 6.844423 9.936782 4.370009 1.396111 2.416562 15 C 8.600019 4.382016 9.326292 12.723698 12.995488 16 C 7.214107 3.060913 8.048165 11.701847 11.873437 17 C 6.812156 2.112987 8.062780 12.142865 12.156749 18 C 7.932258 3.078957 9.363538 13.533582 13.519515 19 C 9.209328 4.394564 10.479981 14.422642 14.511595 20 C 9.506128 4.918651 10.465336 14.051170 14.272161 21 H 8.464433 11.978490 6.000899 1.086824 2.156313 22 H 7.441298 11.670262 5.240050 2.158106 1.087095 23 H 5.092387 9.594549 3.184026 3.399400 2.147672 24 H 5.344660 7.848707 3.102810 3.405810 3.883028 25 H 7.623393 10.297221 5.197434 2.157424 3.403021 26 H 9.076578 5.212283 9.530053 12.557618 12.943998 27 H 6.613516 3.136562 7.186286 10.659250 10.876196 28 H 7.948090 3.168797 9.620165 14.005939 13.890206 29 H 10.085652 5.231327 11.468774 15.487349 15.551353 30 H 10.565133 6.005271 11.445251 14.866935 15.151840 11 12 13 14 15 11 C 0.000000 12 C 1.401876 0.000000 13 C 2.424934 1.401473 0.000000 14 C 2.793718 2.422797 1.397987 0.000000 15 C 12.037111 10.663791 10.330377 11.438288 0.000000 16 C 10.850040 9.499962 9.284581 10.467214 1.397708 17 C 11.026119 9.739324 9.722741 10.992361 2.427649 18 C 12.364170 11.097591 11.115653 12.391928 2.793044 19 C 13.414957 12.105734 11.999444 13.218647 2.415712 20 C 13.267338 11.911179 11.645321 12.783633 1.395935 21 H 3.406239 3.887421 3.408092 2.156821 13.594444 22 H 2.153754 3.407691 3.884062 3.403418 14.044021 23 H 1.086400 2.169616 3.415679 3.880003 12.449761 24 H 3.411344 2.162441 1.086059 2.155879 9.318759 25 H 3.880782 3.405574 2.153000 1.087069 11.379334 26 H 12.077584 10.683633 10.211043 11.228666 1.086894 27 H 9.895523 8.527642 8.248828 9.408039 2.147400 28 H 12.676545 11.466854 11.608172 12.925905 3.879509 29 H 14.434211 13.138994 13.063805 14.292942 3.402480 30 H 14.189426 12.818657 12.480183 13.570071 2.156527 16 17 18 19 20 16 C 0.000000 17 C 1.402518 0.000000 18 C 2.421061 1.402479 0.000000 19 C 2.793343 2.427695 1.397531 0.000000 20 C 2.421858 2.805734 2.421622 1.396004 0.000000 21 H 12.620273 13.117986 14.514278 15.365086 14.940440 22 H 12.901689 13.139947 14.489959 15.512596 15.308073 23 H 11.202723 11.246588 12.541063 13.663846 13.623930 24 H 8.318745 8.839524 10.240049 11.064183 10.651324 25 H 10.512824 11.165634 12.567597 13.296913 12.752709 26 H 2.153198 3.409510 3.879927 3.402523 2.157679 27 H 1.086633 2.168820 3.412531 3.879846 3.399456 28 H 3.412817 2.169254 1.086609 2.146512 3.398804 29 H 3.880306 3.409763 2.153396 1.086973 2.157638 30 H 3.406603 3.892363 3.406315 2.156470 1.086629 21 22 23 24 25 21 H 0.000000 22 H 2.486865 0.000000 23 H 4.294155 2.464432 0.000000 24 H 4.302331 4.970110 4.318550 0.000000 25 H 2.486713 4.303701 4.967071 2.475700 0.000000 26 H 13.372211 14.012220 12.577203 9.161957 11.068521 27 H 11.563428 11.916961 10.302680 7.265659 9.433489 28 H 15.016252 14.822577 12.763198 10.791864 13.178669 29 H 16.436750 16.543070 14.651648 12.137640 14.380890 30 H 15.724258 16.200488 14.585641 11.461156 13.474586 26 27 28 29 30 26 H 0.000000 27 H 2.463135 0.000000 28 H 4.966402 4.322731 0.000000 29 H 4.303325 4.966818 2.462350 0.000000 30 H 2.487253 4.294198 4.293309 2.486918 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488906 0.024778 -0.002034 2 6 0 0.485904 0.907684 -0.002907 3 7 0 1.314250 1.742791 -0.003592 4 6 0 -0.248038 -1.274938 -0.002711 5 16 0 -1.618621 -2.368902 0.000200 6 16 0 1.298951 -2.099572 -0.002989 7 80 0 -3.315378 -0.583263 0.000788 8 80 0 3.137509 -0.427024 -0.000863 9 6 0 7.253012 2.258347 0.005061 10 6 0 7.342367 0.865045 0.006629 11 6 0 6.181335 0.086840 0.004942 12 6 0 4.922929 0.704623 0.000923 13 6 0 4.834427 2.103294 -0.002638 14 6 0 6.000321 2.874685 0.001100 15 6 0 -5.431680 3.253832 -0.004529 16 6 0 -4.448831 2.260053 -0.004381 17 6 0 -4.814312 0.906001 0.000565 18 6 0 -6.173733 0.561185 0.005561 19 6 0 -7.152645 1.558593 0.005929 20 6 0 -6.783277 2.904831 -0.000247 21 1 0 8.157099 2.861514 0.004040 22 1 0 8.315089 0.379673 0.005326 23 1 0 6.270291 -0.995908 0.007578 24 1 0 3.863381 2.589678 -0.007566 25 1 0 5.925771 3.959195 0.000090 26 1 0 -5.137494 4.300148 -0.008483 27 1 0 -3.402181 2.552086 -0.008065 28 1 0 -6.482502 -0.480626 0.009122 29 1 0 -8.203436 1.280497 0.009250 30 1 0 -7.545899 3.678892 -0.001017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490347 0.0503224 0.0452512 Leave Link 202 at Sun Feb 17 04:37:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.2207354845 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 04:37:34 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3951 LenP2D= 14754. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 04:37:40 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 04:37:43 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20951.7159277295 Leave Link 401 at Sun Feb 17 04:38:04 2008, MaxMem= 222822400 cpu: 19.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94522431608 DIIS: error= 5.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94522431608 IErMin= 1 ErrMin= 5.66D-04 ErrMax= 5.66D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.61D-05 MaxDP=2.27D-03 OVMax= 5.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 1.00D+00 E= -1752.94549911271 Delta-E= -0.000274796629 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94549911271 IErMin= 2 ErrMin= 8.61D-05 ErrMax= 8.61D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-01 0.107D+01 Coeff: -0.714D-01 0.107D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.64D-06 MaxDP=3.19D-04 DE=-2.75D-04 OVMax= 7.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.09D-06 CP: 1.00D+00 1.09D+00 E= -1752.94550290227 Delta-E= -0.000003789560 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94550290227 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-01 0.404D+00 0.627D+00 Coeff: -0.312D-01 0.404D+00 0.627D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=2.39D-04 DE=-3.79D-06 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 1.10D+00 6.29D-01 E= -1752.94550318836 Delta-E= -0.000000286091 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94550318836 IErMin= 4 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.127D+00 0.423D+00 0.461D+00 Coeff: -0.111D-01 0.127D+00 0.423D+00 0.461D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.40D-04 DE=-2.86D-07 OVMax= 1.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.10D+00 7.34D-01 5.59D-01 E= -1752.94550348126 Delta-E= -0.000000292901 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550348126 IErMin= 5 ErrMin= 8.71D-06 ErrMax= 8.71D-06 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.455D-02 0.150D+00 0.281D+00 0.566D+00 Coeff: -0.141D-02 0.455D-02 0.150D+00 0.281D+00 0.566D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=4.69D-05 DE=-2.93D-07 OVMax= 6.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.10D+00 7.60D-01 6.14D-01 6.68D-01 E= -1752.94550350016 Delta-E= -0.000000018899 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94550350016 IErMin= 6 ErrMin= 6.66D-06 ErrMax= 6.66D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-03-0.180D-01 0.452D-01 0.141D+00 0.431D+00 0.400D+00 Coeff: 0.721D-03-0.180D-01 0.452D-01 0.141D+00 0.431D+00 0.400D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.66D-05 DE=-1.89D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.10D+00 7.62D-01 6.30D-01 6.79D-01 CP: 4.29D-01 E= -1752.94550351128 Delta-E= -0.000000011119 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94550351128 IErMin= 7 ErrMin= 9.40D-07 ErrMax= 9.40D-07 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.105D-01 0.114D-01 0.528D-01 0.189D+00 0.226D+00 Coeff-Com: 0.531D+00 Coeff: 0.522D-03-0.105D-01 0.114D-01 0.528D-01 0.189D+00 0.226D+00 Coeff: 0.531D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=4.24D-06 DE=-1.11D-08 OVMax= 5.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.10D+00 7.61D-01 6.32D-01 6.98D-01 CP: 4.53D-01 5.29D-01 E= -1752.94550351172 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94550351172 IErMin= 8 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.469D-02 0.285D-02 0.192D-01 0.758D-01 0.101D+00 Coeff-Com: 0.318D+00 0.488D+00 Coeff: 0.248D-03-0.469D-02 0.285D-02 0.192D-01 0.758D-01 0.101D+00 Coeff: 0.318D+00 0.488D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.14D-06 DE=-4.40D-10 OVMax= 1.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.10D+00 7.61D-01 6.33D-01 7.00D-01 CP: 4.51D-01 5.73D-01 5.93D-01 E= -1752.94550351153 Delta-E= 0.000000000192 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1752.94550351172 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04-0.836D-03-0.440D-03 0.162D-02 0.104D-01 0.192D-01 Coeff-Com: 0.917D-01 0.287D+00 0.591D+00 Coeff: 0.522D-04-0.836D-03-0.440D-03 0.162D-02 0.104D-01 0.192D-01 Coeff: 0.917D-01 0.287D+00 0.591D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.55D-07 DE= 1.92D-10 OVMax= 7.44D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.67D-09 CP: 1.00D+00 1.10D+00 7.61D-01 6.33D-01 7.00D-01 CP: 4.55D-01 5.74D-01 6.97D-01 6.96D-01 E= -1752.94550351176 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94550351176 IErMin=10 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05 0.594D-04-0.662D-03-0.140D-02-0.293D-02-0.483D-03 Coeff-Com: 0.193D-01 0.122D+00 0.377D+00 0.487D+00 Coeff: 0.232D-05 0.594D-04-0.662D-03-0.140D-02-0.293D-02-0.483D-03 Coeff: 0.193D-01 0.122D+00 0.377D+00 0.487D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.37D-07 DE=-2.30D-10 OVMax= 4.41D-07 SCF Done: E(RB+HF-LYP) = -1752.94550351 A.U. after 10 cycles Convg = 0.3915D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537028365064D+03 PE=-7.783294064448D+03 EE= 2.620099460388D+03 Leave Link 502 at Sun Feb 17 04:48:10 2008, MaxMem= 222822400 cpu: 604.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3951 LenP2D= 14754. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 04:48:19 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 04:48:21 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 04:53:00 2008, MaxMem= 222822400 cpu: 277.0 (Enter D:\g03w\l716.exe) Dipole =-6.74409032D-01 2.47872761D-01 6.92694585D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000355369 -0.000238353 0.000078016 2 6 0.000312475 0.000081422 0.000022405 3 7 0.000054686 -0.000197210 -0.000001476 4 6 -0.000047031 0.000536847 -0.000232259 5 16 0.000157075 -0.000093382 0.000065433 6 16 -0.000102448 -0.000182192 0.000049716 7 80 0.000184453 0.000133539 0.000023720 8 80 -0.000144746 0.000156726 0.000033778 9 6 -0.000002345 -0.000086966 0.000146364 10 6 -0.000009043 0.000046659 0.000263801 11 6 -0.000017756 0.000026695 -0.000151011 12 6 0.000112101 -0.000137270 0.000089825 13 6 0.000089287 0.000056694 -0.000170709 14 6 0.000000018 -0.000006600 0.000061856 15 6 -0.000018288 -0.000021419 0.000068851 16 6 -0.000006628 0.000029763 -0.000041297 17 6 -0.000114905 -0.000150910 -0.000002154 18 6 0.000011740 0.000022731 -0.000043290 19 6 -0.000005483 -0.000024498 0.000188596 20 6 -0.000038966 -0.000029347 -0.000126380 21 1 -0.000056742 0.000018700 -0.000122246 22 1 -0.000056855 -0.000004470 -0.000181884 23 1 -0.000005721 -0.000051512 0.000053362 24 1 0.000003574 -0.000017522 -0.000061335 25 1 -0.000011271 0.000051766 0.000048441 26 1 0.000002546 0.000056283 0.000010117 27 1 -0.000045617 0.000015089 -0.000002848 28 1 0.000021599 -0.000043476 -0.000023681 29 1 0.000053495 0.000009281 -0.000027126 30 1 0.000036165 0.000042933 -0.000016587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536847 RMS 0.000118224 Leave Link 716 at Sun Feb 17 04:53:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000355155 RMS 0.000070012 Search for a local minimum. Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 Trust test= 5.26D-01 RLast= 3.27D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00222 0.00230 0.00253 0.00295 0.00391 Eigenvalues --- 0.00479 0.00480 0.00482 0.00483 0.00483 Eigenvalues --- 0.00526 0.00529 0.00563 0.00580 0.00607 Eigenvalues --- 0.00618 0.00629 0.00716 0.00728 0.01046 Eigenvalues --- 0.01704 0.02159 0.02513 0.02748 0.02931 Eigenvalues --- 0.03617 0.08635 0.09634 0.11232 0.12839 Eigenvalues --- 0.13876 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16045 Eigenvalues --- 0.16098 0.17190 0.18871 0.19889 0.21957 Eigenvalues --- 0.21999 0.22000 0.22036 0.22183 0.23429 Eigenvalues --- 0.23510 0.24144 0.24998 0.25009 0.25053 Eigenvalues --- 0.25120 0.25299 0.26332 0.28861 0.28892 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29391 0.29475 0.29608 0.29747 0.29789 Eigenvalues --- 0.29804 0.30111 0.30200 0.30222 0.30449 Eigenvalues --- 0.30958 0.31663 0.32062 0.32134 0.35300 Eigenvalues --- 0.41804 0.56751 0.69442 1.247951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86273889D-06. Quartic linear search produced a step of -0.32040. Iteration 1 RMS(Cart)= 0.00265061 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48539 -0.00036 0.00022 -0.00088 -0.00066 2.48472 R2 2.49793 -0.00031 0.00018 -0.00098 -0.00079 2.49714 R3 5.46345 0.00006 0.00086 -0.00135 -0.00049 5.46297 R4 2.22279 -0.00017 0.00000 -0.00020 -0.00020 2.22258 R5 3.31391 0.00020 0.00021 0.00048 0.00068 3.31459 R6 3.31279 0.00023 0.00000 0.00059 0.00059 3.31338 R7 4.65483 0.00000 -0.00015 0.00051 0.00036 4.65518 R8 4.69692 0.00012 -0.00031 0.00093 0.00062 4.69753 R9 3.99297 -0.00015 -0.00030 -0.00032 -0.00062 3.99235 R10 3.99459 -0.00008 -0.00017 -0.00023 -0.00039 3.99420 R11 2.63837 -0.00004 -0.00001 -0.00003 -0.00004 2.63833 R12 2.63827 0.00007 0.00002 0.00015 0.00017 2.63844 R13 2.05380 0.00006 0.00001 0.00010 0.00011 2.05391 R14 2.64129 0.00006 -0.00001 0.00016 0.00015 2.64145 R15 2.05431 0.00005 0.00000 0.00009 0.00009 2.05441 R16 2.64916 0.00008 0.00002 0.00011 0.00013 2.64929 R17 2.05300 0.00005 0.00002 0.00008 0.00010 2.05310 R18 2.64840 0.00006 0.00004 0.00014 0.00018 2.64858 R19 2.64181 0.00007 -0.00002 0.00020 0.00019 2.64200 R20 2.05235 0.00000 0.00000 -0.00002 -0.00002 2.05233 R21 2.05426 0.00005 0.00000 0.00010 0.00010 2.05437 R22 2.64129 0.00002 -0.00003 0.00011 0.00008 2.64136 R23 2.63794 0.00003 0.00000 0.00008 0.00009 2.63802 R24 2.05393 0.00005 0.00000 0.00010 0.00010 2.05403 R25 2.65038 0.00007 0.00004 0.00011 0.00015 2.65052 R26 2.05344 0.00005 0.00002 0.00006 0.00008 2.05352 R27 2.65030 0.00006 0.00005 0.00006 0.00011 2.65041 R28 2.64095 0.00002 -0.00002 0.00009 0.00008 2.64103 R29 2.05339 0.00005 0.00003 0.00006 0.00009 2.05348 R30 2.63807 0.00003 0.00001 0.00009 0.00010 2.63816 R31 2.05408 0.00005 0.00000 0.00010 0.00010 2.05418 R32 2.05343 0.00006 0.00001 0.00011 0.00011 2.05354 A1 2.12352 0.00001 -0.00058 0.00115 0.00058 2.12409 A2 2.61752 -0.00012 0.00071 -0.00176 -0.00105 2.61647 A3 1.54215 0.00011 -0.00013 0.00060 0.00047 1.54262 A4 2.06118 -0.00008 -0.00004 -0.00022 -0.00026 2.06091 A5 2.24378 0.00013 0.00034 -0.00015 0.00018 2.24397 A6 1.97822 -0.00005 -0.00030 0.00038 0.00008 1.97830 A7 1.65705 0.00003 0.00021 -0.00037 -0.00015 1.65690 A8 1.91370 0.00019 0.00012 -0.00004 0.00009 1.91379 A9 1.02281 -0.00005 -0.00004 -0.00001 -0.00006 1.02275 A10 2.14754 -0.00005 0.00034 -0.00068 -0.00034 2.14719 A11 2.96836 -0.00014 -0.00010 0.00071 0.00061 2.96897 A12 2.09208 0.00002 -0.00002 0.00007 0.00005 2.09213 A13 2.09509 -0.00002 0.00001 -0.00008 -0.00007 2.09503 A14 2.09601 0.00000 0.00001 0.00001 0.00002 2.09603 A15 2.09724 -0.00001 -0.00002 -0.00001 -0.00003 2.09721 A16 2.09767 -0.00002 0.00001 -0.00011 -0.00010 2.09757 A17 2.08826 0.00003 0.00001 0.00013 0.00014 2.08840 A18 2.09474 0.00002 0.00009 -0.00007 0.00002 2.09476 A19 2.07931 -0.00001 -0.00005 0.00004 -0.00001 2.07930 A20 2.10913 0.00000 -0.00004 0.00003 -0.00001 2.10912 A21 2.12031 0.00004 0.00010 0.00028 0.00039 2.12070 A22 2.07252 -0.00003 0.00002 -0.00044 -0.00043 2.07209 A23 2.09035 -0.00001 -0.00012 0.00016 0.00004 2.09039 A24 2.09210 -0.00003 0.00006 -0.00018 -0.00011 2.09199 A25 2.09835 0.00000 0.00000 -0.00003 -0.00003 2.09832 A26 2.09273 0.00003 -0.00006 0.00021 0.00015 2.09288 A27 2.09985 0.00001 0.00000 0.00003 0.00004 2.09989 A28 2.09667 -0.00002 -0.00003 -0.00005 -0.00008 2.09659 A29 2.08667 0.00001 0.00002 0.00002 0.00004 2.08671 A30 2.09797 0.00000 -0.00001 -0.00001 -0.00002 2.09794 A31 2.08763 0.00002 0.00002 0.00009 0.00011 2.08775 A32 2.09758 -0.00002 -0.00001 -0.00007 -0.00009 2.09750 A33 2.09809 -0.00001 0.00011 -0.00016 -0.00005 2.09803 A34 2.07856 0.00000 -0.00005 0.00007 0.00002 2.07859 A35 2.10653 0.00001 -0.00006 0.00009 0.00003 2.10656 A36 2.08932 -0.00003 0.00021 -0.00038 -0.00017 2.08915 A37 2.11102 0.00002 -0.00005 0.00015 0.00011 2.11112 A38 2.08285 0.00001 -0.00016 0.00023 0.00006 2.08291 A39 2.09842 -0.00001 0.00010 -0.00012 -0.00002 2.09840 A40 2.10734 0.00001 -0.00004 0.00006 0.00002 2.10736 A41 2.07742 0.00000 -0.00006 0.00006 0.00000 2.07742 A42 2.09777 -0.00001 -0.00001 -0.00004 -0.00005 2.09772 A43 2.08811 0.00003 0.00002 0.00010 0.00012 2.08823 A44 2.09731 -0.00001 -0.00001 -0.00006 -0.00007 2.09723 A45 2.09128 0.00003 -0.00002 0.00011 0.00009 2.09136 A46 2.09605 -0.00002 0.00001 -0.00005 -0.00005 2.09601 A47 2.09586 -0.00001 0.00002 -0.00006 -0.00004 2.09582 A48 3.19509 -0.00024 0.00055 -0.00170 -0.00115 3.19394 A49 3.14165 0.00000 0.00001 -0.00001 0.00000 3.14166 A50 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D1 3.14053 0.00003 -0.00079 0.00251 0.00172 -3.14093 D2 0.00130 -0.00006 -0.00067 0.00056 -0.00011 0.00119 D3 -0.00116 0.00003 -0.00057 0.00185 0.00128 0.00012 D4 -3.14040 -0.00006 -0.00045 -0.00010 -0.00054 -3.14094 D5 -3.14091 -0.00002 0.00080 -0.00248 -0.00168 3.14059 D6 0.00112 -0.00002 0.00080 -0.00249 -0.00169 -0.00057 D7 0.00086 -0.00002 0.00042 -0.00136 -0.00094 -0.00009 D8 -3.14029 -0.00003 0.00042 -0.00137 -0.00095 -3.14124 D9 0.00137 -0.00004 0.00067 -0.00218 -0.00151 -0.00014 D10 3.14095 0.00004 0.00057 -0.00052 0.00005 3.14100 D11 0.00044 0.00003 -0.00203 0.00244 0.00042 0.00085 D12 -3.13889 -0.00005 -0.00191 0.00057 -0.00134 -3.14023 D13 -0.00065 0.00002 -0.00032 0.00103 0.00071 0.00007 D14 0.00248 0.00000 0.00050 -0.00145 -0.00095 0.00153 D15 -3.13918 0.00000 0.00051 -0.00182 -0.00131 -3.14049 D16 3.14111 0.00003 0.00277 -0.00302 -0.00025 3.14086 D17 0.00277 -0.00001 0.00081 -0.00245 -0.00164 0.00112 D18 -3.13861 -0.00002 0.00084 -0.00288 -0.00204 -3.14065 D19 -0.00298 0.00001 0.00101 -0.00113 -0.00012 -0.00310 D20 3.13810 0.00003 0.00094 0.00064 0.00158 3.13967 D21 -0.00058 0.00001 -0.00012 0.00113 0.00101 0.00043 D22 3.13693 0.00010 0.00278 0.00278 0.00556 -3.14070 D23 -3.13911 -0.00007 -0.00202 -0.00129 -0.00331 3.14076 D24 -0.00160 0.00002 0.00088 0.00035 0.00124 -0.00037 D25 -0.00110 0.00002 0.00113 -0.00031 0.00082 -0.00028 D26 3.14135 -0.00001 -0.00050 0.00105 0.00056 -3.14128 D27 3.13742 0.00010 0.00303 0.00212 0.00515 -3.14061 D28 -0.00330 0.00007 0.00140 0.00348 0.00488 0.00158 D29 0.00061 -0.00001 -0.00046 0.00009 -0.00038 0.00024 D30 -3.14014 -0.00002 -0.00145 0.00181 0.00036 -3.13978 D31 -3.13691 -0.00010 -0.00335 -0.00155 -0.00490 3.14137 D32 0.00552 -0.00010 -0.00434 0.00018 -0.00417 0.00135 D33 -3.14109 -0.00001 -0.00002 -0.00033 -0.00036 -3.14145 D34 0.00103 -0.00003 0.00005 -0.00212 -0.00208 -0.00105 D35 -0.00035 0.00000 0.00098 -0.00209 -0.00111 -0.00146 D36 -3.14142 -0.00002 0.00105 -0.00388 -0.00283 3.13894 D37 3.13941 0.00005 0.00102 0.00120 0.00222 -3.14156 D38 -0.00141 0.00002 0.00071 -0.00003 0.00068 -0.00074 D39 -0.00269 0.00007 0.00095 0.00294 0.00389 0.00120 D40 3.13967 0.00004 0.00064 0.00171 0.00235 -3.14116 D41 0.00274 -0.00006 -0.00155 -0.00173 -0.00328 -0.00054 D42 -3.13971 -0.00003 0.00007 -0.00309 -0.00301 3.14046 D43 -3.13962 -0.00004 -0.00123 -0.00051 -0.00174 -3.14136 D44 0.00111 0.00000 0.00039 -0.00186 -0.00147 -0.00036 D45 -0.00041 0.00001 0.00041 0.00040 0.00080 0.00040 D46 3.14126 0.00001 0.00068 -0.00023 0.00045 -3.14147 D47 -3.14149 0.00000 -0.00025 0.00025 0.00000 -3.14148 D48 0.00019 0.00000 0.00002 -0.00038 -0.00035 -0.00017 D49 0.00143 -0.00004 -0.00162 -0.00033 -0.00195 -0.00051 D50 -3.14090 -0.00002 -0.00057 -0.00036 -0.00093 3.14135 D51 -3.14068 -0.00002 -0.00096 -0.00018 -0.00114 3.14137 D52 0.00017 0.00000 0.00009 -0.00022 -0.00013 0.00004 D53 -3.14155 0.00000 0.00025 -0.00057 -0.00032 3.14131 D54 -0.00017 0.00000 0.00022 -0.00015 0.00007 -0.00010 D55 -0.00004 0.00000 -0.00002 0.00007 0.00004 0.00000 D56 3.14134 0.00000 -0.00006 0.00049 0.00043 -3.14142 D57 3.14110 0.00001 0.00034 0.00026 0.00060 -3.14148 D58 -0.00056 0.00001 0.00027 0.00034 0.00062 0.00005 D59 -0.00027 0.00001 0.00037 -0.00016 0.00021 -0.00006 D60 3.14124 0.00001 0.00030 -0.00008 0.00023 3.14147 D61 0.00130 -0.00004 -0.00159 0.00023 -0.00136 -0.00006 D62 3.14099 0.00001 0.00030 0.00061 0.00091 -3.14128 D63 -3.14021 -0.00004 -0.00152 0.00015 -0.00138 -3.14159 D64 -0.00053 0.00001 0.00036 0.00053 0.00090 0.00037 D65 -0.00188 0.00005 0.00221 0.00002 0.00222 0.00034 D66 3.14046 0.00003 0.00116 0.00005 0.00121 -3.14152 D67 -3.14156 0.00000 0.00031 -0.00037 -0.00006 3.14157 D68 0.00078 -0.00002 -0.00074 -0.00034 -0.00107 -0.00029 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009131 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-3.096639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 04:53:04 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.423357 0.141836 0.024506 2 6 0 -0.580436 0.991055 0.015331 3 7 0 -1.437351 1.796615 0.006559 4 6 0 0.227317 -1.164885 0.039277 5 16 0 1.635219 -2.210921 0.051533 6 16 0 -1.290554 -2.042537 0.048085 7 80 0 3.269027 -0.367375 0.030727 8 80 0 -3.186135 -0.434547 0.026196 9 6 0 -7.389932 2.109882 -0.010926 10 6 0 -7.432414 0.714444 0.001850 11 6 0 -6.245799 -0.024243 0.012508 12 6 0 -5.008813 0.635537 0.010673 13 6 0 -4.967306 2.036421 -0.003149 14 6 0 -6.158612 2.768079 -0.013572 15 6 0 5.248581 3.541434 -0.010058 16 6 0 4.301362 2.513639 0.000674 17 6 0 4.714467 1.173325 0.014120 18 6 0 6.085265 0.876638 0.016542 19 6 0 7.028410 1.907932 0.005572 20 6 0 6.611688 3.240272 -0.007936 21 1 0 -8.313860 2.682239 -0.019978 22 1 0 -8.388368 0.196724 0.003127 23 1 0 -6.298298 -1.109395 0.020662 24 1 0 -4.013125 2.555108 -0.005063 25 1 0 -6.120684 3.854499 -0.023207 26 1 0 4.917775 4.576767 -0.020337 27 1 0 3.245011 2.768565 -0.001295 28 1 0 6.430612 -0.153627 0.026980 29 1 0 8.088440 1.667196 0.007267 30 1 0 7.346559 4.040761 -0.016523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314860 0.000000 3 N 2.490150 1.176141 0.000000 4 C 1.321427 2.302415 3.397450 0.000000 5 S 2.646660 3.893981 5.050055 1.754004 0.000000 6 S 2.776604 3.115770 3.842181 1.753363 2.930617 7 Hg 2.890878 4.082148 5.180099 3.144534 2.463417 8 Hg 3.655223 2.970208 2.834911 3.490733 5.138249 9 C 8.057415 6.900848 5.960844 8.291507 10.006328 10 C 7.876645 6.857573 6.091954 7.886999 9.527970 11 C 6.671234 5.755622 5.141666 6.572900 8.178847 12 C 5.454576 4.442628 3.755457 5.537092 7.228220 13 C 5.713971 4.509741 3.538105 6.101989 7.850876 14 C 7.086672 5.854460 4.820214 7.500073 9.248702 15 C 5.902648 6.362587 6.909874 6.882221 6.793362 16 C 4.545870 5.113748 5.783336 5.489159 5.425161 17 C 4.413355 5.298039 6.183317 5.059879 4.575619 18 C 5.709396 6.666682 7.578668 6.203538 5.416378 19 C 6.837117 7.663895 8.466492 7.463123 6.786278 20 C 6.920752 7.535660 8.177493 7.756793 7.381347 21 H 9.099152 7.916261 6.933355 9.367794 11.087484 22 H 8.811922 7.848243 7.132763 8.722690 10.308802 23 H 6.837122 6.091459 5.663382 6.525877 8.009682 24 H 5.050458 3.772272 2.685156 5.641069 7.390672 25 H 7.524002 6.236598 5.115602 8.092913 9.846265 26 H 6.314303 6.564215 6.936685 7.414211 7.540096 27 H 3.855140 4.218277 4.782182 4.957837 5.233498 28 H 6.014517 7.103888 8.106090 6.285194 5.218127 29 H 7.815403 8.695208 9.526670 8.355774 7.528998 30 H 7.945692 8.493466 9.066079 8.819607 8.468032 6 7 8 9 10 6 S 0.000000 7 Hg 4.857597 0.000000 8 Hg 2.485827 6.455513 0.000000 9 C 7.378921 10.943123 4.914001 0.000000 10 C 6.732424 10.756022 4.399052 1.396143 0.000000 11 C 5.350629 9.521029 3.087083 2.421586 1.397794 12 C 4.582459 8.338397 2.113640 2.800694 2.424902 13 C 5.491724 8.580010 3.046164 2.423751 2.797214 14 C 6.844255 9.935463 4.369670 1.396201 2.416656 15 C 8.599093 4.381676 9.324923 12.719330 12.992292 16 C 7.213217 3.060532 8.047053 11.698269 11.870914 17 C 6.811990 2.112660 8.062563 12.140603 12.155552 18 C 7.932546 3.078793 9.363662 13.531540 13.518660 19 C 9.209406 4.394384 10.479721 14.419765 14.509991 20 C 9.505611 4.918333 10.464359 14.047176 14.269433 21 H 8.464925 11.977728 6.000837 1.086884 2.156302 22 H 7.442800 11.671068 5.240445 2.158065 1.087145 23 H 5.094016 9.596062 3.184495 3.399472 2.147781 24 H 5.343553 7.846778 3.102084 3.406036 3.883249 25 H 7.623009 10.295329 5.197108 2.157505 3.403117 26 H 9.075418 5.212055 9.528316 12.552500 12.940062 27 H 6.612147 3.136195 7.184729 10.655326 10.873216 28 H 7.948889 3.168804 9.620850 14.004726 13.890201 29 H 10.086095 5.231326 11.468816 15.484712 15.550070 30 H 10.564583 6.005011 11.444119 14.862452 15.148689 11 12 13 14 15 11 C 0.000000 12 C 1.401945 0.000000 13 C 2.425103 1.401566 0.000000 14 C 2.793804 2.422883 1.398085 0.000000 15 C 12.034756 10.661088 10.326155 11.433379 0.000000 16 C 10.848207 9.497721 9.280946 10.463078 1.397749 17 C 11.025498 9.738142 9.720184 10.989443 2.427715 18 C 12.363929 11.096699 11.113272 12.389148 2.793185 19 C 13.414096 12.104286 11.996407 13.215058 2.415857 20 C 13.265461 11.908864 11.641409 12.779029 1.395982 21 H 3.406313 3.887578 3.408340 2.156965 13.589633 22 H 2.153954 3.407933 3.884352 3.403521 14.041141 23 H 1.086452 2.169715 3.415884 3.880141 12.448356 24 H 3.411479 2.162496 1.086048 2.156048 9.314079 25 H 3.880924 3.405748 2.153158 1.087124 11.373582 26 H 12.074592 10.680421 10.206296 11.223090 1.086947 27 H 9.893202 8.524996 8.244889 9.403632 2.147486 28 H 12.677080 11.466625 11.606453 12.923876 3.879697 29 H 14.433690 13.137822 13.060970 14.289537 3.402626 30 H 14.187223 12.816064 12.475930 13.565006 2.156590 16 17 18 19 20 16 C 0.000000 17 C 1.402597 0.000000 18 C 2.421226 1.402539 0.000000 19 C 2.793510 2.427766 1.397572 0.000000 20 C 2.421917 2.805745 2.421670 1.396055 0.000000 21 H 12.616365 13.115460 14.511937 15.361817 14.935981 22 H 12.899509 13.139184 14.489600 15.511456 15.305718 23 H 11.201766 11.246860 12.541809 13.664027 13.623075 24 H 8.314592 8.836321 10.236953 11.060490 10.646884 25 H 10.507974 11.162015 12.564013 13.292427 12.747189 26 H 2.153348 3.409683 3.880122 3.402666 2.157711 27 H 1.086677 2.168946 3.412732 3.880056 3.399569 28 H 3.413020 2.169360 1.086656 2.146589 3.398906 29 H 3.880525 3.409934 2.153550 1.087024 2.157683 30 H 3.406703 3.892433 3.406410 2.156541 1.086688 21 22 23 24 25 21 H 0.000000 22 H 2.486738 0.000000 23 H 4.294255 2.464681 0.000000 24 H 4.302639 4.970391 4.318710 0.000000 25 H 2.486810 4.303766 4.967265 2.475995 0.000000 26 H 13.366577 14.008525 12.575151 9.156873 11.062064 27 H 11.559208 11.914273 10.301156 7.261276 9.428467 28 H 15.014785 14.823140 12.764744 10.789343 13.175835 29 H 16.433700 16.542295 14.652231 12.134102 14.376524 30 H 15.719234 16.197683 14.584499 11.456427 13.468533 26 27 28 29 30 26 H 0.000000 27 H 2.463351 0.000000 28 H 4.966643 4.322968 0.000000 29 H 4.303427 4.967080 2.462555 0.000000 30 H 2.487229 4.294346 4.293454 2.486919 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.489321 0.023741 -0.001942 2 6 0 0.484545 0.907165 -0.003632 3 7 0 1.313130 1.741882 -0.005070 4 6 0 -0.248273 -1.275514 -0.001757 5 16 0 -1.619212 -2.369615 -0.000457 6 16 0 1.299001 -2.100273 -0.001924 7 80 0 -3.315709 -0.583468 0.000625 8 80 0 3.137924 -0.427640 -0.000604 9 6 0 7.251348 2.260692 0.002752 10 6 0 7.341996 0.867499 0.006115 11 6 0 6.181598 0.088204 0.005226 12 6 0 4.922562 0.704853 0.000663 13 6 0 4.832701 2.103534 -0.001719 14 6 0 5.998031 2.875965 -0.000988 15 6 0 -5.429068 3.254864 -0.001916 16 6 0 -4.446920 2.260335 -0.001688 17 6 0 -4.813492 0.906490 0.000828 18 6 0 -6.173226 0.562637 0.003235 19 6 0 -7.151422 1.560805 0.003201 20 6 0 -6.780961 2.906808 0.000836 21 1 0 8.154961 2.864678 0.004229 22 1 0 8.315261 0.383118 0.009873 23 1 0 6.271541 -0.994510 0.009603 24 1 0 3.861176 2.588950 -0.004854 25 1 0 5.922606 3.960465 -0.003914 26 1 0 -5.134214 4.301052 -0.003978 27 1 0 -3.400004 2.551591 -0.003745 28 1 0 -6.482787 -0.478991 0.005095 29 1 0 -8.202506 1.283606 0.005371 30 1 0 -7.543036 3.681489 0.000884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4486380 0.0503293 0.0452528 Leave Link 202 at Sun Feb 17 04:53:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.2153667913 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 04:53:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3954 LenP2D= 14756. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 04:53:15 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 04:53:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 04:53:20 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94548872425 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94548872425 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 8.64D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=5.51D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -1752.94550583856 Delta-E= -0.000017114310 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94550583856 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.104D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.40D-04 DE=-1.71D-05 OVMax= 2.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 1.06D+00 E= -1752.94550573710 Delta-E= 0.000000101464 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.94550583856 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.660D+00 0.386D+00 Coeff: -0.463D-01 0.660D+00 0.386D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.90D-04 DE= 1.01D-07 OVMax= 2.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.08D+00 4.40D-01 E= -1752.94550616451 Delta-E= -0.000000427418 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94550616451 IErMin= 4 ErrMin= 9.56D-06 ErrMax= 9.56D-06 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.245D+00 0.234D+00 0.541D+00 Coeff: -0.208D-01 0.245D+00 0.234D+00 0.541D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=3.01D-05 DE=-4.27D-07 OVMax= 5.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.08D+00 5.24D-01 6.58D-01 E= -1752.94550619340 Delta-E= -0.000000028882 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550619340 IErMin= 5 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 6.34D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-02 0.792D-01 0.106D+00 0.358D+00 0.465D+00 Coeff: -0.793D-02 0.792D-01 0.106D+00 0.358D+00 0.465D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.98D-05 DE=-2.89D-08 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.08D+00 5.27D-01 7.11D-01 6.87D-01 E= -1752.94550619833 Delta-E= -0.000000004938 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94550619833 IErMin= 6 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 6.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03-0.346D-02 0.170D-01 0.118D+00 0.325D+00 0.544D+00 Coeff: -0.544D-03-0.346D-02 0.170D-01 0.118D+00 0.325D+00 0.544D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=7.29D-06 DE=-4.94D-09 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 1.00D+00 1.08D+00 5.24D-01 7.43D-01 7.18D-01 CP: 5.04D-01 E= -1752.94550619925 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94550619925 IErMin= 7 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03-0.114D-01-0.626D-03 0.372D-01 0.158D+00 0.360D+00 Coeff-Com: 0.457D+00 Coeff: 0.533D-03-0.114D-01-0.626D-03 0.372D-01 0.158D+00 0.360D+00 Coeff: 0.457D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=2.53D-06 DE=-9.15D-10 OVMax= 4.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.08D+00 5.29D-01 7.36D-01 7.37D-01 CP: 5.94D-01 4.67D-01 E= -1752.94550619957 Delta-E= -0.000000000323 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94550619957 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.659D-02-0.236D-02 0.102D-01 0.618D-01 0.163D+00 Coeff-Com: 0.276D+00 0.497D+00 Coeff: 0.379D-03-0.659D-02-0.236D-02 0.102D-01 0.618D-01 0.163D+00 Coeff: 0.276D+00 0.497D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=5.95D-07 DE=-3.23D-10 OVMax= 1.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.08D+00 5.29D-01 7.37D-01 7.37D-01 CP: 6.02D-01 5.14D-01 5.66D-01 E= -1752.94550619954 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1752.94550619957 IErMin= 9 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.226D-02-0.134D-02 0.101D-02 0.147D-01 0.460D-01 Coeff-Com: 0.100D+00 0.288D+00 0.554D+00 Coeff: 0.143D-03-0.226D-02-0.134D-02 0.101D-02 0.147D-01 0.460D-01 Coeff: 0.100D+00 0.288D+00 0.554D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=1.90D-07 DE= 3.55D-11 OVMax= 3.11D-07 SCF Done: E(RB+HF-LYP) = -1752.94550620 A.U. after 9 cycles Convg = 0.4264D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537027027181D+03 PE=-7.783282285773D+03 EE= 2.620094385602D+03 Leave Link 502 at Sun Feb 17 05:02:22 2008, MaxMem= 222822400 cpu: 540.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3954 LenP2D= 14756. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 05:02:31 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 05:02:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 05:07:12 2008, MaxMem= 222822400 cpu: 277.0 (Enter D:\g03w\l716.exe) Dipole =-6.72863285D-01 2.50074325D-01 3.15068284D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000068659 -0.000062114 0.000044668 2 6 0.000116389 0.000057534 -0.000016095 3 7 -0.000080760 -0.000011889 -0.000002293 4 6 -0.000029670 0.000097739 -0.000057402 5 16 0.000056260 -0.000040154 -0.000000780 6 16 -0.000030054 -0.000095066 0.000014621 7 80 0.000098583 0.000043045 0.000017603 8 80 -0.000028983 0.000106808 0.000008573 9 6 0.000034202 -0.000029902 -0.000060110 10 6 0.000029594 0.000003310 -0.000022643 11 6 -0.000015837 0.000040166 -0.000061110 12 6 0.000026540 -0.000063742 -0.000111249 13 6 -0.000033367 0.000023923 0.000123680 14 6 0.000011738 -0.000035470 0.000041526 15 6 -0.000004604 -0.000031761 -0.000035536 16 6 0.000034005 0.000018667 0.000027909 17 6 -0.000047181 -0.000064576 -0.000007595 18 6 0.000008730 0.000047760 0.000008473 19 6 -0.000024989 -0.000006982 -0.000034267 20 6 -0.000030739 -0.000026856 0.000034134 21 1 -0.000016729 0.000006576 0.000046841 22 1 -0.000016549 -0.000000713 0.000002706 23 1 -0.000001537 -0.000015181 0.000088528 24 1 -0.000000383 -0.000004908 -0.000008422 25 1 -0.000006120 0.000012360 -0.000041931 26 1 0.000004068 0.000017630 -0.000001428 27 1 -0.000015555 0.000005158 -0.000005324 28 1 0.000006850 -0.000013162 -0.000003684 29 1 0.000015395 0.000008074 0.000010401 30 1 0.000009363 0.000013726 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123680 RMS 0.000043427 Leave Link 716 at Sun Feb 17 05:07:14 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157368 RMS 0.000025099 Search for a local minimum. Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 Trust test= 8.68D-01 RLast= 1.61D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00217 0.00230 0.00262 0.00295 0.00393 Eigenvalues --- 0.00479 0.00480 0.00482 0.00483 0.00493 Eigenvalues --- 0.00527 0.00533 0.00563 0.00583 0.00608 Eigenvalues --- 0.00628 0.00693 0.00721 0.01008 0.01166 Eigenvalues --- 0.01860 0.02282 0.02516 0.02791 0.02973 Eigenvalues --- 0.03733 0.08747 0.09429 0.11520 0.13082 Eigenvalues --- 0.14559 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16030 Eigenvalues --- 0.16108 0.17180 0.18349 0.19454 0.21576 Eigenvalues --- 0.21998 0.22000 0.22002 0.22055 0.23400 Eigenvalues --- 0.23486 0.24171 0.24732 0.25002 0.25027 Eigenvalues --- 0.25079 0.25167 0.26348 0.28862 0.28887 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29390 0.29477 0.29619 0.29748 0.29791 Eigenvalues --- 0.29799 0.30141 0.30204 0.30222 0.30419 Eigenvalues --- 0.31054 0.31673 0.32062 0.32168 0.35741 Eigenvalues --- 0.41512 0.56429 0.69349 1.264601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71564733D-06. Quartic linear search produced a step of -0.11408. Iteration 1 RMS(Cart)= 0.00450320 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48472 0.00000 0.00008 -0.00067 -0.00060 2.48413 R2 2.49714 -0.00002 0.00009 -0.00043 -0.00034 2.49680 R3 5.46297 0.00005 0.00006 0.00164 0.00170 5.46466 R4 2.22258 0.00005 0.00002 -0.00004 -0.00001 2.22257 R5 3.31459 0.00007 -0.00008 0.00035 0.00027 3.31486 R6 3.31338 0.00006 -0.00007 0.00049 0.00042 3.31380 R7 4.65518 0.00001 -0.00004 0.00009 0.00005 4.65524 R8 4.69753 0.00005 -0.00007 0.00090 0.00083 4.69836 R9 3.99235 -0.00006 0.00007 -0.00021 -0.00014 3.99221 R10 3.99420 -0.00003 0.00004 -0.00010 -0.00005 3.99415 R11 2.63833 -0.00003 0.00000 -0.00006 -0.00006 2.63827 R12 2.63844 -0.00002 -0.00002 0.00011 0.00009 2.63853 R13 2.05391 0.00002 -0.00001 0.00009 0.00008 2.05399 R14 2.64145 -0.00002 -0.00002 0.00011 0.00009 2.64154 R15 2.05441 0.00001 -0.00001 0.00008 0.00007 2.05447 R16 2.64929 0.00000 -0.00001 0.00013 0.00011 2.64940 R17 2.05310 0.00001 -0.00001 0.00006 0.00004 2.05314 R18 2.64858 0.00001 -0.00002 0.00006 0.00004 2.64861 R19 2.64200 -0.00003 -0.00002 0.00014 0.00012 2.64212 R20 2.05233 0.00000 0.00000 -0.00003 -0.00003 2.05230 R21 2.05437 0.00001 -0.00001 0.00008 0.00007 2.05443 R22 2.64136 -0.00002 -0.00001 0.00005 0.00004 2.64141 R23 2.63802 -0.00002 -0.00001 0.00004 0.00003 2.63805 R24 2.05403 0.00001 -0.00001 0.00008 0.00007 2.05410 R25 2.65052 0.00001 -0.00002 0.00009 0.00007 2.65059 R26 2.05352 0.00002 -0.00001 0.00005 0.00004 2.05356 R27 2.65041 0.00000 -0.00001 0.00006 0.00005 2.65046 R28 2.64103 -0.00002 -0.00001 0.00006 0.00005 2.64108 R29 2.05348 0.00002 -0.00001 0.00006 0.00005 2.05353 R30 2.63816 -0.00002 -0.00001 0.00006 0.00004 2.63821 R31 2.05418 0.00001 -0.00001 0.00007 0.00006 2.05424 R32 2.05354 0.00002 -0.00001 0.00008 0.00007 2.05361 A1 2.12409 0.00000 -0.00007 0.00054 0.00047 2.12457 A2 2.61647 -0.00001 0.00012 -0.00043 -0.00031 2.61616 A3 1.54262 0.00001 -0.00005 -0.00011 -0.00017 1.54245 A4 2.06091 -0.00002 0.00003 0.00005 0.00008 2.06099 A5 2.24397 0.00002 -0.00002 -0.00017 -0.00019 2.24378 A6 1.97830 0.00000 -0.00001 0.00012 0.00011 1.97841 A7 1.65690 0.00001 0.00002 0.00030 0.00031 1.65721 A8 1.91379 0.00000 -0.00001 -0.00009 -0.00010 1.91368 A9 1.02275 0.00000 0.00001 -0.00023 -0.00022 1.02253 A10 2.14719 -0.00002 0.00004 -0.00017 -0.00014 2.14706 A11 2.96897 -0.00016 -0.00007 -0.00049 -0.00056 2.96841 A12 2.09213 0.00001 -0.00001 0.00004 0.00004 2.09217 A13 2.09503 -0.00001 0.00001 -0.00006 -0.00006 2.09497 A14 2.09603 0.00000 0.00000 0.00002 0.00002 2.09605 A15 2.09721 0.00000 0.00000 -0.00002 -0.00001 2.09720 A16 2.09757 -0.00001 0.00001 -0.00010 -0.00009 2.09748 A17 2.08840 0.00001 -0.00002 0.00012 0.00010 2.08850 A18 2.09476 0.00001 0.00000 -0.00002 -0.00002 2.09474 A19 2.07930 0.00000 0.00000 0.00001 0.00001 2.07931 A20 2.10912 0.00000 0.00000 0.00001 0.00001 2.10913 A21 2.12070 0.00000 -0.00004 -0.00003 -0.00008 2.12062 A22 2.07209 0.00001 0.00005 -0.00003 0.00001 2.07211 A23 2.09039 -0.00001 0.00000 0.00007 0.00006 2.09045 A24 2.09199 0.00000 0.00001 -0.00010 -0.00008 2.09190 A25 2.09832 0.00000 0.00000 -0.00005 -0.00005 2.09827 A26 2.09288 0.00000 -0.00002 0.00015 0.00013 2.09301 A27 2.09989 0.00000 0.00000 0.00002 0.00002 2.09991 A28 2.09659 -0.00001 0.00001 -0.00004 -0.00003 2.09656 A29 2.08671 0.00001 0.00000 0.00002 0.00001 2.08672 A30 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A31 2.08775 0.00001 -0.00001 0.00007 0.00006 2.08780 A32 2.09750 -0.00001 0.00001 -0.00007 -0.00006 2.09744 A33 2.09803 0.00000 0.00001 -0.00011 -0.00010 2.09793 A34 2.07859 0.00000 0.00000 0.00004 0.00004 2.07863 A35 2.10656 0.00000 0.00000 0.00007 0.00006 2.10663 A36 2.08915 -0.00001 0.00002 -0.00021 -0.00019 2.08896 A37 2.11112 0.00002 -0.00001 0.00006 0.00005 2.11117 A38 2.08291 -0.00001 -0.00001 0.00015 0.00014 2.08305 A39 2.09840 0.00000 0.00000 -0.00009 -0.00009 2.09831 A40 2.10736 0.00000 0.00000 0.00005 0.00005 2.10742 A41 2.07742 0.00000 0.00000 0.00004 0.00004 2.07746 A42 2.09772 0.00000 0.00001 -0.00002 -0.00002 2.09770 A43 2.08823 0.00001 -0.00001 0.00008 0.00006 2.08830 A44 2.09723 -0.00001 0.00001 -0.00005 -0.00004 2.09719 A45 2.09136 0.00001 -0.00001 0.00008 0.00007 2.09143 A46 2.09601 -0.00001 0.00001 -0.00004 -0.00004 2.09597 A47 2.09582 0.00000 0.00000 -0.00004 -0.00003 2.09578 A48 3.19394 -0.00014 0.00013 -0.00132 -0.00119 3.19274 A49 3.14166 0.00000 0.00000 -0.00002 -0.00002 3.14164 A50 3.14116 0.00001 0.00000 0.00015 0.00015 3.14130 D1 -3.14093 0.00000 -0.00020 0.00016 -0.00004 -3.14097 D2 0.00119 -0.00003 0.00001 -0.00077 -0.00075 0.00044 D3 0.00012 0.00000 -0.00015 0.00017 0.00002 0.00014 D4 -3.14094 -0.00002 0.00006 -0.00076 -0.00069 3.14155 D5 3.14059 0.00001 0.00019 -0.00011 0.00009 3.14067 D6 -0.00057 0.00000 0.00019 -0.00025 -0.00006 -0.00063 D7 -0.00009 0.00000 0.00011 -0.00012 -0.00002 -0.00010 D8 -3.14124 -0.00001 0.00011 -0.00027 -0.00016 -3.14141 D9 -0.00014 0.00000 0.00017 -0.00020 -0.00003 -0.00017 D10 3.14100 0.00002 -0.00001 0.00059 0.00058 3.14158 D11 0.00085 0.00000 -0.00005 -0.00068 -0.00073 0.00012 D12 -3.14023 -0.00003 0.00015 -0.00157 -0.00142 3.14154 D13 0.00007 0.00000 -0.00008 0.00009 0.00001 0.00008 D14 0.00153 -0.00001 0.00011 -0.00199 -0.00189 -0.00035 D15 -3.14049 0.00000 0.00015 -0.00186 -0.00171 3.14098 D16 3.14086 0.00001 0.00003 0.00210 0.00213 -3.14020 D17 0.00112 0.00000 0.00019 -0.00196 -0.00177 -0.00065 D18 -3.14065 0.00000 0.00023 -0.00194 -0.00171 3.14083 D19 -0.00310 0.00002 0.00001 0.00343 0.00345 0.00034 D20 3.13967 -0.00001 -0.00018 0.00052 0.00034 3.14001 D21 0.00043 -0.00001 -0.00012 -0.00052 -0.00063 -0.00020 D22 -3.14070 -0.00002 -0.00063 -0.00050 -0.00114 3.14135 D23 3.14076 0.00002 0.00038 0.00152 0.00190 -3.14052 D24 -0.00037 0.00000 -0.00014 0.00154 0.00140 0.00103 D25 -0.00028 0.00000 -0.00009 0.00071 0.00061 0.00033 D26 -3.14128 -0.00001 -0.00006 -0.00035 -0.00041 3.14150 D27 -3.14061 -0.00002 -0.00059 -0.00134 -0.00192 3.14065 D28 0.00158 -0.00004 -0.00056 -0.00239 -0.00295 -0.00137 D29 0.00024 -0.00001 0.00004 -0.00056 -0.00052 -0.00028 D30 -3.13978 -0.00004 -0.00004 -0.00402 -0.00406 3.13934 D31 3.14137 0.00001 0.00056 -0.00057 -0.00001 3.14136 D32 0.00135 -0.00003 0.00048 -0.00403 -0.00356 -0.00221 D33 -3.14145 -0.00001 0.00004 -0.00150 -0.00146 3.14028 D34 -0.00105 0.00003 0.00024 0.00145 0.00168 0.00063 D35 -0.00146 0.00003 0.00013 0.00202 0.00215 0.00069 D36 3.13894 0.00006 0.00032 0.00497 0.00529 -3.13896 D37 -3.14156 0.00000 -0.00025 0.00160 0.00135 -3.14021 D38 -0.00074 0.00002 -0.00008 0.00271 0.00264 0.00190 D39 0.00120 -0.00003 -0.00044 -0.00126 -0.00170 -0.00050 D40 -3.14116 -0.00001 -0.00027 -0.00015 -0.00042 -3.14158 D41 -0.00054 0.00002 0.00037 0.00018 0.00056 0.00002 D42 3.14046 0.00003 0.00034 0.00123 0.00158 -3.14114 D43 -3.14136 -0.00001 0.00020 -0.00092 -0.00072 3.14110 D44 -0.00036 0.00000 0.00017 0.00013 0.00030 -0.00006 D45 0.00040 -0.00001 -0.00009 -0.00065 -0.00075 -0.00035 D46 -3.14147 0.00000 -0.00005 -0.00009 -0.00014 3.14157 D47 -3.14148 0.00000 0.00000 -0.00013 -0.00013 3.14157 D48 -0.00017 0.00000 0.00004 0.00043 0.00047 0.00030 D49 -0.00051 0.00001 0.00022 0.00051 0.00073 0.00021 D50 3.14135 0.00001 0.00011 0.00038 0.00049 -3.14135 D51 3.14137 0.00001 0.00013 -0.00002 0.00011 3.14148 D52 0.00004 0.00000 0.00001 -0.00015 -0.00013 -0.00009 D53 3.14131 0.00000 0.00004 0.00027 0.00031 -3.14156 D54 -0.00010 0.00000 -0.00001 0.00026 0.00025 0.00014 D55 0.00000 0.00000 -0.00001 -0.00030 -0.00030 -0.00030 D56 -3.14142 0.00000 -0.00005 -0.00031 -0.00036 3.14140 D57 -3.14148 0.00000 -0.00007 0.00027 0.00020 -3.14128 D58 0.00005 0.00000 -0.00007 0.00033 0.00025 0.00031 D59 -0.00006 0.00000 -0.00002 0.00029 0.00026 0.00020 D60 3.14147 0.00000 -0.00003 0.00034 0.00032 -3.14140 D61 -0.00006 0.00000 0.00015 -0.00044 -0.00028 -0.00034 D62 -3.14128 -0.00001 -0.00010 -0.00053 -0.00064 3.14127 D63 -3.14159 0.00000 0.00016 -0.00049 -0.00033 3.14126 D64 0.00037 -0.00001 -0.00010 -0.00059 -0.00069 -0.00032 D65 0.00034 -0.00001 -0.00025 0.00004 -0.00022 0.00013 D66 -3.14152 0.00000 -0.00014 0.00016 0.00003 -3.14149 D67 3.14157 0.00000 0.00001 0.00014 0.00014 -3.14147 D68 -0.00029 0.00001 0.00012 0.00026 0.00039 0.00009 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020093 0.001800 NO RMS Displacement 0.004504 0.001200 NO Predicted change in Energy=-9.033043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 05:07:16 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.423434 0.141960 0.019963 2 6 0 -0.579757 0.991388 0.009861 3 7 0 -1.437287 1.796274 0.000342 4 6 0 0.227488 -1.164602 0.034076 5 16 0 1.635481 -2.210745 0.047619 6 16 0 -1.290695 -2.042173 0.041816 7 80 0 3.269927 -0.367701 0.029253 8 80 0 -3.186229 -0.433434 0.021480 9 6 0 -7.390975 2.109517 -0.007670 10 6 0 -7.432954 0.714122 0.007770 11 6 0 -6.246018 -0.024174 0.015657 12 6 0 -5.009233 0.636064 0.007730 13 6 0 -4.968198 2.036967 -0.007341 14 6 0 -6.159869 2.768184 -0.014993 15 6 0 5.249007 3.541157 -0.011219 16 6 0 4.301883 2.513234 -0.001315 17 6 0 4.715284 1.172998 0.014514 18 6 0 6.086124 0.876443 0.020456 19 6 0 7.029121 1.907920 0.010918 20 6 0 6.612159 3.240183 -0.004992 21 1 0 -8.315183 2.681547 -0.012770 22 1 0 -8.388804 0.196170 0.013760 23 1 0 -6.298106 -1.109308 0.029804 24 1 0 -4.014177 2.555881 -0.013569 25 1 0 -6.122410 3.854630 -0.027105 26 1 0 4.918137 4.576485 -0.023490 27 1 0 3.245476 2.767973 -0.006364 28 1 0 6.431604 -0.153786 0.032494 29 1 0 8.089235 1.667448 0.015944 30 1 0 7.346938 4.040815 -0.012485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314543 0.000000 3 N 2.489864 1.176133 0.000000 4 C 1.321249 2.302287 3.396969 0.000000 5 S 2.646704 3.893887 5.049786 1.754149 0.000000 6 S 2.776536 3.115918 3.841469 1.753588 2.931033 7 Hg 2.891775 4.082593 5.180877 3.145077 2.463445 8 Hg 3.655236 2.970513 2.833874 3.491165 5.138911 9 C 8.058352 6.902406 5.961928 8.292321 10.007229 10 C 7.877204 6.858803 6.092547 7.887501 9.528533 11 C 6.671522 5.756553 5.141804 6.573218 8.179250 12 C 5.455104 4.443705 3.755654 5.537720 7.228978 13 C 5.715024 4.511313 3.539113 6.103025 7.852047 14 C 7.087889 5.856217 4.821579 7.501170 9.249926 15 C 5.902683 6.362096 6.910230 6.881996 6.793041 16 C 4.545961 5.113370 5.783780 5.488937 5.424765 17 C 4.413960 5.298157 6.184076 5.060145 4.575587 18 C 5.710124 6.666880 7.579459 6.204004 5.416613 19 C 6.837674 7.663880 8.467151 7.463453 6.786464 20 C 6.920977 7.535314 8.177927 7.756783 7.381240 21 H 9.100220 7.917952 6.934647 9.368687 11.088457 22 H 8.812407 7.849433 7.133309 8.723108 10.309252 23 H 6.837022 6.092030 5.663111 6.525829 8.009698 24 H 5.051785 3.774046 2.686551 5.642339 7.392097 25 H 7.525571 6.238631 5.117417 8.094297 9.847803 26 H 6.314210 6.563602 6.936970 7.413877 7.539719 27 H 3.854940 4.217693 4.782522 4.957321 5.232842 28 H 6.015457 7.104303 8.106986 6.285921 5.218631 29 H 7.816113 8.695316 9.527405 8.356308 7.529430 30 H 7.945881 8.493056 9.066462 8.819586 8.467960 6 7 8 9 10 6 S 0.000000 7 Hg 4.858321 0.000000 8 Hg 2.486264 6.456496 0.000000 9 C 7.379187 10.944990 4.913994 0.000000 10 C 6.732434 10.757437 4.399061 1.396112 0.000000 11 C 5.350536 9.522153 3.087043 2.421592 1.397841 12 C 4.582755 8.339814 2.113612 2.800714 2.424978 13 C 5.492343 8.581985 3.046165 2.423864 2.797351 14 C 6.844825 9.937645 4.369694 1.396251 2.416699 15 C 8.599075 4.381503 9.324787 12.720800 12.993252 16 C 7.213219 3.060335 8.047062 11.699828 11.871954 17 C 6.812478 2.112588 8.063162 12.142449 12.156903 18 C 7.933236 3.078788 9.364417 13.533420 13.520058 19 C 9.209969 4.394351 10.480240 14.421517 14.511263 20 C 9.505818 4.918182 10.464443 14.048707 14.270471 21 H 8.465220 11.979752 6.000870 1.086924 2.156273 22 H 7.442723 11.672369 5.240539 2.158013 1.087180 23 H 5.093579 9.596730 3.184439 3.399500 2.147850 24 H 5.344392 7.849034 3.102053 3.406177 3.883371 25 H 7.623812 10.297924 5.197212 2.157558 3.403166 26 H 9.075268 5.211943 9.527961 12.553900 12.940953 27 H 6.611859 3.135972 7.184471 10.656813 10.874161 28 H 7.949842 3.168907 9.621904 14.006707 13.891718 29 H 10.086874 5.231418 11.469517 15.486539 15.551438 30 H 10.564771 6.004895 11.444110 14.863916 15.149669 11 12 13 14 15 11 C 0.000000 12 C 1.402003 0.000000 13 C 2.425212 1.401585 0.000000 14 C 2.793855 2.422895 1.398148 0.000000 15 C 12.035277 10.661679 10.327336 11.435032 0.000000 16 C 10.848822 9.498459 9.282309 10.464868 1.397772 17 C 11.026484 9.739331 9.721972 10.991562 2.427694 18 C 12.364985 11.097967 11.115107 12.391299 2.793290 19 C 13.415003 12.105353 11.998026 13.217042 2.415939 20 C 13.266090 11.909590 11.642697 12.780751 1.395997 21 H 3.406344 3.887638 3.408493 2.157055 13.591401 22 H 2.154087 3.408085 3.884524 3.403562 14.042060 23 H 1.086476 2.169793 3.416004 3.880214 12.448466 24 H 3.411547 2.162473 1.086033 2.156171 9.315436 25 H 3.881009 3.405811 2.153252 1.087159 11.375747 26 H 12.075012 10.680850 10.207302 11.224626 1.086981 27 H 9.893686 8.525576 8.246139 9.405349 2.147550 28 H 12.678295 11.468096 11.608465 12.926151 3.879826 29 H 14.434716 13.139013 13.062681 14.291590 3.402708 30 H 14.187789 12.816695 12.477099 13.566629 2.156612 16 17 18 19 20 16 C 0.000000 17 C 1.402634 0.000000 18 C 2.421378 1.402563 0.000000 19 C 2.793632 2.427749 1.397597 0.000000 20 C 2.421950 2.805667 2.421699 1.396079 0.000000 21 H 12.618194 13.117527 14.514033 15.363812 14.937793 22 H 12.900487 13.140446 14.490906 15.512656 15.306706 23 H 11.201944 11.247395 12.542425 13.664515 13.623297 24 H 8.316178 8.838361 10.239030 11.062318 10.648350 25 H 10.510276 11.164608 12.566629 13.294882 12.749403 26 H 2.153431 3.409738 3.880262 3.402745 2.157720 27 H 1.086699 2.169035 3.412900 3.880201 3.399638 28 H 3.413187 2.169432 1.086680 2.146654 3.398975 29 H 3.880680 3.409989 2.153639 1.087057 2.157704 30 H 3.406756 3.892390 3.406462 2.156570 1.086723 21 22 23 24 25 21 H 0.000000 22 H 2.486609 0.000000 23 H 4.294298 2.464863 0.000000 24 H 4.302842 4.970548 4.318776 0.000000 25 H 2.486882 4.303783 4.967373 2.476203 0.000000 26 H 13.368308 14.009397 12.575180 9.158010 11.064120 27 H 11.560984 11.915161 10.301193 7.262754 9.430723 28 H 15.016954 14.824551 12.765521 10.791606 13.178551 29 H 16.435758 16.543592 14.652854 12.136010 14.379028 30 H 15.720993 16.198628 14.584675 11.457746 13.470642 26 27 28 29 30 26 H 0.000000 27 H 2.463493 0.000000 28 H 4.966807 4.323147 0.000000 29 H 4.303477 4.967258 2.462703 0.000000 30 H 2.487195 4.294432 4.293546 2.486903 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.489165 0.023727 -0.000411 2 6 0 -0.484201 0.907232 -0.000272 3 7 0 -1.313524 1.741206 -0.000196 4 6 0 0.248373 -1.275395 0.000007 5 16 0 1.619531 -2.369454 0.000733 6 16 0 -1.299112 -2.100236 0.000192 7 80 0 3.316434 -0.583654 0.000075 8 80 0 -3.138163 -0.427096 -0.000752 9 6 0 -7.252906 2.259205 0.002182 10 6 0 -7.342879 0.865996 0.002798 11 6 0 -6.182054 0.087252 0.001411 12 6 0 -4.923282 0.704586 -0.000945 13 6 0 -4.834062 2.103329 -0.001132 14 6 0 -5.999863 2.875159 0.000421 15 6 0 5.428858 3.254996 -0.001078 16 6 0 4.446921 2.260226 -0.001009 17 6 0 4.813956 0.906466 0.000046 18 6 0 6.173780 0.562867 0.001203 19 6 0 7.151715 1.561327 0.001542 20 6 0 6.780847 2.907243 0.000326 21 1 0 -8.156880 2.862722 0.004273 22 1 0 -8.315987 0.381208 0.004399 23 1 0 -6.271452 -0.995537 0.004053 24 1 0 -3.862750 2.589143 -0.002959 25 1 0 -5.925038 3.959740 -0.000156 26 1 0 5.133812 4.301168 -0.001922 27 1 0 3.399905 2.551206 -0.002092 28 1 0 6.483603 -0.478710 0.001851 29 1 0 8.202927 1.284477 0.002750 30 1 0 7.542743 3.682150 0.000496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4487382 0.0503165 0.0452434 Leave Link 202 at Sun Feb 17 05:07:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.1280420820 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 05:07:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3953 LenP2D= 14755. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 05:07:26 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 05:07:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 20951.8273251377 Leave Link 401 at Sun Feb 17 05:07:50 2008, MaxMem= 222822400 cpu: 20.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.17238515865 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.17238515865 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.14D-02 MaxDP=6.92D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.13D-02 CP: 8.54D-01 E= -1524.87028071972 Delta-E= 211.302104438938 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.06D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1736.17238515865 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.06D+00 EMaxC= 1.00D+00 BMatC= 4.31D+02 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.581D-02 Coeff: 0.994D+00 0.581D-02 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.99D-02 MaxDP=6.66D-01 DE= 2.11D+02 OVMax= 9.54D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 5.59D-01 3.95D-02 E= -1751.75083496457 Delta-E= -226.880554244853 Rises=F Damp=F DIIS: error= 4.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1751.75083496457 IErMin= 3 ErrMin= 4.77D-02 ErrMax= 4.77D-02 EMaxC= 1.00D+00 BMatC= 1.17D+00 BMatP= 5.21D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00 0.182D-02 0.782D+00 Coeff: 0.216D+00 0.182D-02 0.782D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.79D-03 MaxDP=2.82D-01 DE=-2.27D+02 OVMax= 3.33D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.67D-03 CP: 5.67D-01 3.93D-02 9.24D-01 E= -1751.61370670459 Delta-E= 0.137128259979 Rises=F Damp=F DIIS: error= 5.93D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1751.75083496457 IErMin= 3 ErrMin= 4.77D-02 ErrMax= 5.93D-02 EMaxC= 1.00D+00 BMatC= 1.38D+00 BMatP= 1.17D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.151D-02 0.522D+00 0.479D+00 Coeff: -0.295D-02 0.151D-02 0.522D+00 0.479D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.26D-03 MaxDP=2.26D-01 DE= 1.37D-01 OVMax= 2.99D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 5.59D-01 3.96D-02 9.73D-01 5.31D-01 E= -1752.85482485918 Delta-E= -1.241118154595 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.85482485918 IErMin= 5 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D+00 BMatC= 8.04D-02 BMatP= 1.17D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.321D-03 0.234D+00 0.255D+00 0.519D+00 Coeff: -0.880D-02 0.321D-03 0.234D+00 0.255D+00 0.519D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=7.84D-02 DE=-1.24D+00 OVMax= 1.16D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.84D-04 CP: 5.57D-01 3.99D-02 9.74D-01 5.35D-01 4.64D-01 E= -1752.92233837377 Delta-E= -0.067513514587 Rises=F Damp=F DIIS: error= 8.07D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.92233837377 IErMin= 6 ErrMin= 8.07D-03 ErrMax= 8.07D-03 EMaxC= 1.00D+00 BMatC= 2.26D-02 BMatP= 8.04D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02-0.234D-03 0.692D-01 0.746D-01 0.343D+00 0.517D+00 Coeff: -0.410D-02-0.234D-03 0.692D-01 0.746D-01 0.343D+00 0.517D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=3.96D-02 DE=-6.75D-02 OVMax= 5.22D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.78D-04 CP: 5.57D-01 3.99D-02 9.73D-01 5.50D-01 5.47D-01 CP: 6.01D-01 E= -1752.93897967741 Delta-E= -0.016641303640 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.93897967741 IErMin= 7 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D+00 BMatC= 6.25D-03 BMatP= 2.26D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.119D-03 0.645D-02 0.456D-02 0.162D+00 0.384D+00 Coeff-Com: 0.443D+00 Coeff: -0.359D-03-0.119D-03 0.645D-02 0.456D-02 0.162D+00 0.384D+00 Coeff: 0.443D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=1.28D-02 DE=-1.66D-02 OVMax= 3.02D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 5.57D-01 3.99D-02 9.73D-01 5.41D-01 5.98D-01 CP: 6.60D-01 4.31D-01 E= -1752.94514835577 Delta-E= -0.006168678355 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94514835577 IErMin= 8 ErrMin= 9.09D-04 ErrMax= 9.09D-04 EMaxC= 1.00D+00 BMatC= 3.57D-04 BMatP= 6.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.268D-04-0.127D-02-0.378D-02 0.651D-01 0.172D+00 Coeff-Com: 0.262D+00 0.506D+00 Coeff: -0.107D-03 0.268D-04-0.127D-02-0.378D-02 0.651D-01 0.172D+00 Coeff: 0.262D+00 0.506D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=5.70D-03 DE=-6.17D-03 OVMax= 4.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.90D-01 CP: 6.80D-01 4.91D-01 5.72D-01 E= -1752.94547723646 Delta-E= -0.000328880697 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94547723646 IErMin= 9 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D+00 BMatC= 2.62D-05 BMatP= 3.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.133D-04-0.965D-03-0.247D-02 0.214D-01 0.609D-01 Coeff-Com: 0.110D+00 0.273D+00 0.538D+00 Coeff: -0.510D-04 0.133D-04-0.965D-03-0.247D-02 0.214D-01 0.609D-01 Coeff: 0.110D+00 0.273D+00 0.538D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.19D-03 DE=-3.29D-04 OVMax= 1.93D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.94D-01 CP: 6.75D-01 4.95D-01 6.20D-01 6.00D-01 E= -1752.94549885780 Delta-E= -0.000021621338 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94549885780 IErMin=10 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D+00 BMatC= 6.95D-06 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-05-0.208D-05-0.343D-03-0.926D-03 0.307D-02 0.110D-01 Coeff-Com: 0.276D-01 0.866D-01 0.363D+00 0.510D+00 Coeff: 0.119D-05-0.208D-05-0.343D-03-0.926D-03 0.307D-02 0.110D-01 Coeff: 0.276D-01 0.866D-01 0.363D+00 0.510D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=4.39D-04 DE=-2.16D-05 OVMax= 6.31D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.28D-06 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.96D-01 6.17D-01 6.98D-01 5.68D-01 E= -1752.94550611112 Delta-E= -0.000007253315 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94550611112 IErMin=11 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D+00 BMatC= 2.81D-07 BMatP= 6.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-05-0.749D-06-0.927D-04-0.236D-03-0.472D-03 0.291D-03 Coeff-Com: 0.392D-02 0.152D-01 0.129D+00 0.242D+00 0.610D+00 Coeff: 0.358D-05-0.749D-06-0.927D-04-0.236D-03-0.472D-03 0.291D-03 Coeff: 0.392D-02 0.152D-01 0.129D+00 0.242D+00 0.610D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.64D-04 DE=-7.25D-06 OVMax= 1.88D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.09D-01 6.20D-01 CP: 7.18D-01 E= -1752.94550630019 Delta-E= -0.000000189075 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94550630019 IErMin=12 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D+00 BMatC= 9.32D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05 0.439D-07-0.185D-04-0.391D-04-0.707D-03-0.112D-02 Coeff-Com: -0.798D-03-0.118D-02 0.411D-01 0.985D-01 0.413D+00 0.451D+00 Coeff: 0.161D-05 0.439D-07-0.185D-04-0.391D-04-0.707D-03-0.112D-02 Coeff: -0.798D-03-0.118D-02 0.411D-01 0.985D-01 0.413D+00 0.451D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=5.05D-05 DE=-1.89D-07 OVMax= 8.31D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.14D-01 6.26D-01 CP: 8.05D-01 5.30D-01 E= -1752.94550640391 Delta-E= -0.000000103714 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94550640391 IErMin=13 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D+00 BMatC= 4.30D-09 BMatP= 9.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-06 0.343D-07 0.165D-05 0.697D-05-0.342D-03-0.625D-03 Coeff-Com: -0.873D-03-0.251D-02 0.769D-02 0.247D-01 0.149D+00 0.232D+00 Coeff-Com: 0.590D+00 Coeff: 0.474D-06 0.343D-07 0.165D-05 0.697D-05-0.342D-03-0.625D-03 Coeff: -0.873D-03-0.251D-02 0.769D-02 0.247D-01 0.149D+00 0.232D+00 Coeff: 0.590D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.62D-05 DE=-1.04D-07 OVMax= 2.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.14D-01 6.30D-01 CP: 8.14D-01 6.05D-01 7.09D-01 E= -1752.94550640877 Delta-E= -0.000000004867 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94550640877 IErMin=14 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D+00 BMatC= 5.40D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-07-0.152D-07 0.714D-06 0.703D-05-0.811D-04-0.145D-03 Coeff-Com: -0.314D-03-0.116D-02-0.108D-02-0.401D-03 0.241D-01 0.560D-01 Coeff-Com: 0.301D+00 0.622D+00 Coeff: 0.414D-07-0.152D-07 0.714D-06 0.703D-05-0.811D-04-0.145D-03 Coeff: -0.314D-03-0.116D-02-0.108D-02-0.401D-03 0.241D-01 0.560D-01 Coeff: 0.301D+00 0.622D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=5.73D-06 DE=-4.87D-09 OVMax= 8.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.14D-01 6.30D-01 CP: 8.18D-01 6.03D-01 7.83D-01 7.67D-01 E= -1752.94550640927 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94550640927 IErMin=15 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D+00 BMatC= 8.45D-11 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-07-0.204D-08-0.562D-06 0.277D-05-0.105D-04-0.143D-04 Coeff-Com: -0.745D-04-0.377D-03-0.128D-02-0.295D-02-0.309D-02 0.398D-02 Coeff-Com: 0.102D+00 0.351D+00 0.551D+00 Coeff: 0.180D-07-0.204D-08-0.562D-06 0.277D-05-0.105D-04-0.143D-04 Coeff: -0.745D-04-0.377D-03-0.128D-02-0.295D-02-0.309D-02 0.398D-02 Coeff: 0.102D+00 0.351D+00 0.551D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=1.76D-06 DE=-4.96D-10 OVMax= 4.01D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.14D-01 6.30D-01 CP: 8.20D-01 6.05D-01 7.91D-01 8.22D-01 6.30D-01 E= -1752.94550640943 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1752.94550640943 IErMin=16 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D+00 BMatC= 1.87D-11 BMatP= 8.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-07 0.311D-08-0.499D-06 0.920D-06 0.529D-05 0.113D-04 Coeff-Com: -0.408D-06-0.714D-04-0.665D-03-0.192D-02-0.584D-02-0.660D-02 Coeff-Com: 0.171D-01 0.131D+00 0.368D+00 0.499D+00 Coeff: 0.228D-07 0.311D-08-0.499D-06 0.920D-06 0.529D-05 0.113D-04 Coeff: -0.408D-06-0.714D-04-0.665D-03-0.192D-02-0.584D-02-0.660D-02 Coeff: 0.171D-01 0.131D+00 0.368D+00 0.499D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.11D-06 DE=-1.57D-10 OVMax= 1.23D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.47D-09 CP: 5.57D-01 3.99D-02 9.74D-01 5.41D-01 5.93D-01 CP: 6.77D-01 4.97D-01 6.17D-01 7.14D-01 6.30D-01 CP: 8.20D-01 6.06D-01 7.98D-01 8.27D-01 7.06D-01 CP: 5.70D-01 E= -1752.94550640931 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1752.94550640943 IErMin=17 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D+00 BMatC= 8.32D-13 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-08-0.192D-09-0.160D-06 0.301D-06 0.342D-05 0.639D-05 Coeff-Com: 0.686D-05 0.113D-05-0.209D-03-0.702D-03-0.250D-02-0.347D-02 Coeff-Com: -0.130D-02 0.310D-01 0.130D+00 0.242D+00 0.605D+00 Coeff: 0.199D-08-0.192D-09-0.160D-06 0.301D-06 0.342D-05 0.639D-05 Coeff: 0.686D-05 0.113D-05-0.209D-03-0.702D-03-0.250D-02-0.347D-02 Coeff: -0.130D-02 0.310D-01 0.130D+00 0.242D+00 0.605D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=3.09D-07 DE= 1.18D-10 OVMax= 3.40D-07 SCF Done: E(RB+HF-LYP) = -1752.94550641 A.U. after 17 cycles Convg = 0.4329D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537025982584D+03 PE=-7.783107075746D+03 EE= 2.620007544670D+03 Leave Link 502 at Sun Feb 17 05:26:24 2008, MaxMem= 222822400 cpu: 1112.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3953 LenP2D= 14755. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 05:26:33 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 05:26:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 05:31:13 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole = 6.74265615D-01 2.51410173D-01 7.08127363D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000202554 -0.000038889 0.000011715 2 6 -0.000114734 0.000088891 -0.000017383 3 7 -0.000086529 0.000067629 -0.000003522 4 6 -0.000084742 -0.000081833 0.000016997 5 16 0.000006102 -0.000022547 -0.000015106 6 16 0.000022604 -0.000017028 -0.000004078 7 80 0.000053252 0.000024351 0.000007632 8 80 0.000021419 0.000046685 -0.000013066 9 6 0.000051513 0.000022386 0.000064286 10 6 0.000045708 -0.000037455 -0.000020657 11 6 -0.000011825 0.000072597 0.000094667 12 6 -0.000015992 -0.000065953 0.000100471 13 6 -0.000108618 0.000005559 -0.000096647 14 6 0.000026374 -0.000044997 -0.000044896 15 6 -0.000009172 -0.000025187 0.000028353 16 6 0.000076167 0.000011505 -0.000028251 17 6 -0.000047751 -0.000056587 -0.000007096 18 6 0.000006328 0.000078757 0.000006771 19 6 -0.000026946 -0.000004748 -0.000008599 20 6 -0.000017512 -0.000021911 0.000003349 21 1 0.000011149 -0.000002406 -0.000049670 22 1 0.000010883 -0.000000407 0.000021399 23 1 0.000001799 0.000000908 -0.000098449 24 1 0.000002849 0.000011028 0.000024080 25 1 -0.000004995 -0.000010663 0.000024847 26 1 0.000006544 -0.000006355 -0.000006713 27 1 0.000001055 -0.000001694 0.000009146 28 1 -0.000002385 0.000004057 0.000009431 29 1 -0.000008402 0.000008196 -0.000008583 30 1 -0.000006698 -0.000003886 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202554 RMS 0.000047257 Leave Link 716 at Sun Feb 17 05:31:15 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255092 RMS 0.000032725 Search for a local minimum. Step number 21 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 Trust test= 2.32D-01 RLast= 1.21D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00215 0.00229 0.00263 0.00297 0.00406 Eigenvalues --- 0.00479 0.00480 0.00482 0.00483 0.00496 Eigenvalues --- 0.00527 0.00536 0.00564 0.00582 0.00608 Eigenvalues --- 0.00628 0.00719 0.00743 0.01068 0.01595 Eigenvalues --- 0.02158 0.02245 0.02548 0.02785 0.02970 Eigenvalues --- 0.03718 0.07728 0.08836 0.10470 0.12932 Eigenvalues --- 0.14184 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16102 0.17113 0.17456 0.19405 0.21410 Eigenvalues --- 0.21996 0.22000 0.22001 0.22058 0.23434 Eigenvalues --- 0.23499 0.24141 0.24485 0.25003 0.25023 Eigenvalues --- 0.25077 0.25159 0.26419 0.28862 0.28891 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29392 0.29481 0.29619 0.29748 0.29791 Eigenvalues --- 0.29794 0.30144 0.30203 0.30222 0.30413 Eigenvalues --- 0.31153 0.31681 0.32062 0.32187 0.35433 Eigenvalues --- 0.48151 0.56686 0.70803 1.256931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.71050194D-07. Quartic linear search produced a step of -0.42933. Iteration 1 RMS(Cart)= 0.00224810 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48413 0.00026 0.00026 0.00010 0.00036 2.48448 R2 2.49680 0.00010 0.00014 0.00005 0.00019 2.49699 R3 5.46466 0.00003 -0.00073 0.00273 0.00200 5.46667 R4 2.22257 0.00011 0.00001 0.00012 0.00013 2.22270 R5 3.31486 0.00002 -0.00012 0.00021 0.00009 3.31495 R6 3.31380 -0.00004 -0.00018 0.00017 -0.00002 3.31378 R7 4.65524 0.00001 -0.00002 -0.00019 -0.00021 4.65503 R8 4.69836 -0.00001 -0.00035 0.00034 -0.00001 4.69834 R9 3.99221 -0.00004 0.00006 -0.00020 -0.00014 3.99207 R10 3.99415 -0.00003 0.00002 -0.00010 -0.00008 3.99407 R11 2.63827 0.00000 0.00002 -0.00004 -0.00001 2.63825 R12 2.63853 -0.00007 -0.00004 -0.00007 -0.00011 2.63843 R13 2.05399 -0.00001 -0.00003 0.00003 0.00000 2.05399 R14 2.64154 -0.00007 -0.00004 -0.00007 -0.00011 2.64142 R15 2.05447 -0.00001 -0.00003 0.00002 0.00000 2.05447 R16 2.64940 -0.00006 -0.00005 -0.00002 -0.00007 2.64933 R17 2.05314 0.00000 -0.00002 0.00002 0.00000 2.05314 R18 2.64861 -0.00001 -0.00002 0.00000 -0.00002 2.64860 R19 2.64212 -0.00009 -0.00005 -0.00009 -0.00014 2.64197 R20 2.05230 0.00001 0.00001 0.00001 0.00002 2.05232 R21 2.05443 -0.00001 -0.00003 0.00002 -0.00001 2.05443 R22 2.64141 -0.00004 -0.00002 -0.00006 -0.00008 2.64133 R23 2.63805 -0.00004 -0.00001 -0.00006 -0.00007 2.63798 R24 2.05410 -0.00001 -0.00003 0.00002 -0.00001 2.05409 R25 2.65059 -0.00003 -0.00003 0.00000 -0.00003 2.65056 R26 2.05356 0.00000 -0.00002 0.00003 0.00001 2.05357 R27 2.65046 -0.00002 -0.00002 0.00000 -0.00002 2.65044 R28 2.64108 -0.00004 -0.00002 -0.00005 -0.00007 2.64100 R29 2.05353 0.00000 -0.00002 0.00003 0.00001 2.05354 R30 2.63821 -0.00004 -0.00002 -0.00005 -0.00007 2.63814 R31 2.05424 -0.00001 -0.00003 0.00002 -0.00001 2.05423 R32 2.05361 -0.00001 -0.00003 0.00002 0.00000 2.05360 A1 2.12457 -0.00001 -0.00020 -0.00007 -0.00027 2.12429 A2 2.61616 0.00003 0.00013 0.00054 0.00067 2.61683 A3 1.54245 -0.00002 0.00007 -0.00047 -0.00040 1.54206 A4 2.06099 0.00000 -0.00003 0.00017 0.00013 2.06112 A5 2.24378 0.00003 0.00008 0.00000 0.00008 2.24386 A6 1.97841 -0.00003 -0.00005 -0.00017 -0.00021 1.97820 A7 1.65721 0.00000 -0.00013 0.00056 0.00043 1.65764 A8 1.91368 -0.00004 0.00004 -0.00009 -0.00004 1.91364 A9 1.02253 0.00002 0.00010 -0.00026 -0.00016 1.02237 A10 2.14706 0.00000 0.00006 0.00023 0.00029 2.14735 A11 2.96841 -0.00010 0.00024 -0.00086 -0.00061 2.96779 A12 2.09217 0.00000 -0.00002 0.00002 0.00000 2.09217 A13 2.09497 0.00001 0.00002 -0.00001 0.00001 2.09498 A14 2.09605 -0.00001 -0.00001 -0.00001 -0.00002 2.09603 A15 2.09720 0.00000 0.00000 -0.00001 0.00000 2.09720 A16 2.09748 0.00000 0.00004 -0.00003 0.00001 2.09749 A17 2.08850 0.00000 -0.00004 0.00004 0.00000 2.08850 A18 2.09474 0.00000 0.00001 0.00001 0.00002 2.09476 A19 2.07931 0.00000 -0.00001 0.00000 -0.00001 2.07930 A20 2.10913 0.00000 0.00000 -0.00001 -0.00001 2.10912 A21 2.12062 0.00001 0.00003 -0.00012 -0.00008 2.12054 A22 2.07211 0.00001 -0.00001 0.00015 0.00015 2.07226 A23 2.09045 -0.00002 -0.00003 -0.00004 -0.00006 2.09039 A24 2.09190 0.00002 0.00004 0.00003 0.00006 2.09197 A25 2.09827 0.00000 0.00002 -0.00002 0.00000 2.09828 A26 2.09301 -0.00002 -0.00006 -0.00001 -0.00007 2.09294 A27 2.09991 -0.00001 -0.00001 -0.00001 -0.00002 2.09989 A28 2.09656 0.00000 0.00001 -0.00002 0.00000 2.09655 A29 2.08672 0.00001 -0.00001 0.00003 0.00003 2.08675 A30 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A31 2.08780 0.00001 -0.00002 0.00004 0.00002 2.08782 A32 2.09744 0.00000 0.00002 -0.00004 -0.00002 2.09742 A33 2.09793 0.00002 0.00004 0.00001 0.00005 2.09798 A34 2.07863 -0.00001 -0.00002 0.00000 -0.00002 2.07861 A35 2.10663 -0.00001 -0.00003 0.00000 -0.00003 2.10660 A36 2.08896 0.00001 0.00008 0.00001 0.00009 2.08905 A37 2.11117 0.00002 -0.00002 0.00001 -0.00001 2.11116 A38 2.08305 -0.00004 -0.00006 -0.00002 -0.00008 2.08297 A39 2.09831 0.00002 0.00004 0.00001 0.00005 2.09836 A40 2.10742 -0.00001 -0.00002 0.00000 -0.00002 2.10740 A41 2.07746 -0.00001 -0.00002 -0.00001 -0.00003 2.07743 A42 2.09770 0.00000 0.00001 -0.00001 0.00000 2.09770 A43 2.08830 0.00000 -0.00003 0.00004 0.00002 2.08831 A44 2.09719 0.00000 0.00002 -0.00003 -0.00001 2.09718 A45 2.09143 0.00000 -0.00003 0.00002 -0.00001 2.09143 A46 2.09597 0.00000 0.00002 -0.00001 0.00000 2.09597 A47 2.09578 0.00000 0.00001 -0.00001 0.00001 2.09579 A48 3.19274 -0.00002 0.00051 -0.00047 0.00005 3.19279 A49 3.14164 0.00000 0.00001 -0.00002 -0.00001 3.14163 A50 3.14130 0.00001 -0.00006 0.00013 0.00007 3.14137 D1 -3.14097 -0.00001 0.00002 -0.00082 -0.00080 3.14142 D2 0.00044 0.00000 0.00032 -0.00108 -0.00076 -0.00032 D3 0.00014 -0.00001 -0.00001 -0.00030 -0.00031 -0.00017 D4 3.14155 0.00000 0.00030 -0.00057 -0.00027 3.14128 D5 3.14067 0.00001 -0.00004 0.00109 0.00105 -3.14146 D6 -0.00063 0.00000 0.00003 0.00096 0.00098 0.00035 D7 -0.00010 0.00000 0.00001 0.00022 0.00023 0.00013 D8 -3.14141 0.00000 0.00007 0.00009 0.00016 -3.14125 D9 -0.00017 0.00001 0.00001 0.00036 0.00037 0.00020 D10 3.14158 0.00000 -0.00025 0.00059 0.00034 -3.14127 D11 0.00012 -0.00002 0.00031 -0.00067 -0.00035 -0.00023 D12 3.14154 -0.00001 0.00061 -0.00093 -0.00032 3.14122 D13 0.00008 0.00000 -0.00001 -0.00017 -0.00017 -0.00010 D14 -0.00035 0.00000 0.00081 -0.00085 -0.00004 -0.00039 D15 3.14098 0.00000 0.00074 -0.00069 0.00004 3.14102 D16 -3.14020 -0.00002 -0.00091 0.00145 0.00054 -3.13966 D17 -0.00065 0.00001 0.00076 -0.00057 0.00019 -0.00046 D18 3.14083 0.00000 0.00073 -0.00050 0.00023 3.14107 D19 0.00034 -0.00003 -0.00148 0.00112 -0.00036 -0.00001 D20 3.14001 0.00001 -0.00015 0.00141 0.00127 3.14128 D21 -0.00020 0.00001 0.00027 -0.00020 0.00008 -0.00013 D22 3.14135 0.00001 0.00049 -0.00022 0.00027 -3.14157 D23 -3.14052 -0.00002 -0.00082 -0.00045 -0.00127 3.14140 D24 0.00103 -0.00001 -0.00060 -0.00048 -0.00108 -0.00005 D25 0.00033 -0.00001 -0.00026 0.00000 -0.00027 0.00007 D26 3.14150 0.00000 0.00018 0.00007 0.00025 -3.14144 D27 3.14065 0.00002 0.00083 0.00026 0.00108 -3.14146 D28 -0.00137 0.00003 0.00127 0.00033 0.00159 0.00022 D29 -0.00028 0.00000 0.00022 0.00004 0.00026 -0.00002 D30 3.13934 0.00005 0.00174 0.00061 0.00236 -3.14149 D31 3.14136 0.00000 0.00001 0.00006 0.00007 3.14142 D32 -0.00221 0.00004 0.00153 0.00064 0.00217 -0.00004 D33 3.14028 0.00002 0.00063 0.00061 0.00124 3.14152 D34 0.00063 -0.00001 -0.00072 0.00032 -0.00040 0.00023 D35 0.00069 -0.00002 -0.00092 0.00002 -0.00090 -0.00021 D36 -3.13896 -0.00006 -0.00227 -0.00027 -0.00254 -3.14149 D37 -3.14021 -0.00002 -0.00058 -0.00080 -0.00138 -3.14158 D38 0.00190 -0.00003 -0.00113 -0.00081 -0.00194 -0.00004 D39 -0.00050 0.00002 0.00073 -0.00052 0.00021 -0.00029 D40 -3.14158 0.00000 0.00018 -0.00052 -0.00034 3.14126 D41 0.00002 0.00000 -0.00024 0.00036 0.00012 0.00014 D42 -3.14114 -0.00001 -0.00068 0.00029 -0.00039 -3.14153 D43 3.14110 0.00001 0.00031 0.00037 0.00068 -3.14141 D44 -0.00006 0.00000 -0.00013 0.00030 0.00017 0.00011 D45 -0.00035 0.00001 0.00032 0.00046 0.00078 0.00042 D46 3.14157 0.00000 0.00006 0.00021 0.00027 -3.14135 D47 3.14157 0.00000 0.00006 -0.00001 0.00004 -3.14157 D48 0.00030 -0.00001 -0.00020 -0.00026 -0.00046 -0.00016 D49 0.00021 -0.00001 -0.00031 -0.00015 -0.00046 -0.00025 D50 -3.14135 -0.00001 -0.00021 -0.00027 -0.00048 3.14135 D51 3.14148 0.00000 -0.00005 0.00032 0.00027 -3.14143 D52 -0.00009 0.00000 0.00006 0.00020 0.00025 0.00017 D53 -3.14156 -0.00001 -0.00013 -0.00017 -0.00031 3.14132 D54 0.00014 0.00000 -0.00011 -0.00024 -0.00035 -0.00021 D55 -0.00030 0.00000 0.00013 0.00008 0.00021 -0.00009 D56 3.14140 0.00001 0.00016 0.00001 0.00016 3.14157 D57 -3.14128 0.00000 -0.00009 -0.00034 -0.00043 3.14148 D58 0.00031 0.00000 -0.00011 -0.00001 -0.00012 0.00019 D59 0.00020 -0.00001 -0.00011 -0.00027 -0.00038 -0.00018 D60 -3.14140 0.00000 -0.00014 0.00006 -0.00007 -3.14147 D61 -0.00034 0.00001 0.00012 0.00058 0.00070 0.00036 D62 3.14127 0.00001 0.00027 0.00014 0.00041 -3.14151 D63 3.14126 0.00001 0.00014 0.00025 0.00039 -3.14153 D64 -0.00032 0.00000 0.00030 -0.00019 0.00010 -0.00022 D65 0.00013 0.00000 0.00009 -0.00036 -0.00027 -0.00014 D66 -3.14149 0.00000 -0.00001 -0.00024 -0.00025 3.14144 D67 -3.14147 0.00000 -0.00006 0.00008 0.00002 -3.14146 D68 0.00009 0.00000 -0.00017 0.00020 0.00004 0.00013 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007155 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-5.640915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 05:31:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422989 0.144179 0.019184 2 6 0 -0.580639 0.993374 0.008388 3 7 0 -1.438459 1.798043 -0.001726 4 6 0 0.227121 -1.162497 0.033294 5 16 0 1.635085 -2.208759 0.046567 6 16 0 -1.290923 -2.040290 0.041220 7 80 0 3.270359 -0.366593 0.028886 8 80 0 -3.186627 -0.431747 0.022002 9 6 0 -7.393258 2.107887 -0.007827 10 6 0 -7.434083 0.712482 0.009128 11 6 0 -6.246587 -0.024790 0.017765 12 6 0 -5.010368 0.636423 0.009381 13 6 0 -4.970552 2.037334 -0.007389 14 6 0 -6.162749 2.767539 -0.016011 15 6 0 5.251929 3.540962 -0.010095 16 6 0 4.304160 2.513685 -0.000872 17 6 0 4.716608 1.173170 0.014609 18 6 0 6.087252 0.875762 0.020464 19 6 0 7.030913 1.906578 0.010721 20 6 0 6.614848 3.239091 -0.004468 21 1 0 -8.317929 2.679145 -0.014704 22 1 0 -8.389500 0.193741 0.015543 23 1 0 -6.297788 -1.109980 0.030855 24 1 0 -4.016975 2.557085 -0.013658 25 1 0 -6.126196 3.854001 -0.029073 26 1 0 4.921758 4.576513 -0.022061 27 1 0 3.247921 2.769144 -0.005694 28 1 0 6.432073 -0.154695 0.032303 29 1 0 8.090868 1.665411 0.015296 30 1 0 7.350153 4.039237 -0.011884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314732 0.000000 3 N 2.490118 1.176200 0.000000 4 C 1.321349 2.302363 3.397083 0.000000 5 S 2.646931 3.894169 5.050095 1.754196 0.000000 6 S 2.776668 3.115879 3.841407 1.753579 2.930859 7 Hg 2.892835 4.084130 5.182619 3.145597 2.463333 8 Hg 3.655274 2.970241 2.833482 3.491103 5.138801 9 C 8.059193 6.903200 5.962858 8.292603 10.007365 10 C 7.877605 6.859198 6.093117 7.887343 9.528109 11 C 6.671716 5.756709 5.142100 6.572937 8.178710 12 C 5.455618 4.444087 3.756064 5.537867 7.229003 13 C 5.716208 4.512365 3.540195 6.103800 7.852812 14 C 7.089091 5.857321 4.822764 7.501870 9.250604 15 C 5.904038 6.364700 6.913691 6.882813 6.792943 16 C 4.547357 5.115926 5.787039 5.489785 5.424730 17 C 4.415202 5.300301 6.186726 5.060749 4.575396 18 C 5.711312 6.668939 7.582045 6.204498 5.416341 19 C 6.838917 7.666138 8.470076 7.464001 6.786181 20 C 6.922294 7.537801 8.181221 7.757478 7.381038 21 H 9.101146 7.918839 6.935678 9.369012 11.088636 22 H 8.812629 7.849699 7.133797 8.722720 10.308505 23 H 6.836804 6.091830 5.663103 6.525120 8.008622 24 H 5.053363 3.775458 2.687943 5.643566 7.393421 25 H 7.527080 6.240015 5.118847 8.095293 9.848871 26 H 6.315554 6.566292 6.940654 7.414777 7.539685 27 H 3.856333 4.220360 4.785939 4.958282 5.232924 28 H 6.016526 7.106108 8.109230 6.286263 5.218284 29 H 7.817322 8.697512 9.530264 8.356788 7.529097 30 H 7.947204 8.495596 9.069881 8.820298 8.467755 6 7 8 9 10 6 S 0.000000 7 Hg 4.858673 0.000000 8 Hg 2.486257 6.457318 0.000000 9 C 7.378906 10.947014 4.913896 0.000000 10 C 6.731805 10.758711 4.398899 1.396104 0.000000 11 C 5.349896 9.523088 3.086905 2.421532 1.397781 12 C 4.582584 8.341274 2.113570 2.800655 2.424909 13 C 5.492636 8.584451 3.046246 2.423733 2.797229 14 C 6.844938 9.940237 4.369689 1.396195 2.416647 15 C 8.600112 4.381453 9.326987 12.726133 12.997522 16 C 7.214251 3.060332 8.049099 11.704457 11.875639 17 C 6.813036 2.112513 8.064548 12.145907 12.159423 18 C 7.933553 3.078702 9.365597 13.536730 13.522326 19 C 9.210410 4.394247 10.481699 14.425587 14.514199 20 C 9.506585 4.918097 10.466359 14.053706 14.274327 21 H 8.464928 11.981937 6.000771 1.086923 2.156273 22 H 7.441864 11.673322 5.240340 2.158007 1.087177 23 H 5.092571 9.596981 3.184242 3.399444 2.147792 24 H 5.345112 7.852066 3.102235 3.406038 3.883259 25 H 7.624137 10.301068 5.197241 2.157502 3.403112 26 H 9.076536 5.211911 9.530505 12.560014 12.945985 27 H 6.613166 3.136008 7.186786 10.661705 10.878203 28 H 7.949857 3.168809 9.622695 14.009306 13.893265 29 H 10.087165 5.231303 11.470833 15.490464 15.554170 30 H 10.565589 6.004808 11.446160 14.869374 15.153923 11 12 13 14 15 11 C 0.000000 12 C 1.401967 0.000000 13 C 2.425129 1.401577 0.000000 14 C 2.793791 2.422867 1.398072 0.000000 15 C 12.038739 10.665433 10.332475 11.440852 0.000000 16 C 10.851842 9.501824 9.286940 10.469998 1.397730 17 C 11.028452 9.741775 9.725653 10.995606 2.427678 18 C 12.366672 11.100206 11.118680 12.395268 2.793204 19 C 13.417236 12.108085 12.002191 13.221750 2.415870 20 C 13.269134 11.913006 11.647563 12.786300 1.395960 21 H 3.406285 3.887577 3.408358 2.156992 13.597198 22 H 2.154028 3.408011 3.884400 3.403505 14.046107 23 H 1.086477 2.169755 3.415934 3.880153 12.451060 24 H 3.411485 2.162475 1.086042 2.156071 9.320978 25 H 3.880942 3.405783 2.153198 1.087156 11.382446 26 H 12.079135 10.685150 10.213004 11.231150 1.086978 27 H 9.897085 8.529248 8.250991 9.410676 2.147503 28 H 12.679334 11.469780 11.611478 12.929475 3.879744 29 H 14.436737 13.141584 13.066734 14.296197 3.402633 30 H 14.191142 12.820377 12.482284 13.572610 2.156577 16 17 18 19 20 16 C 0.000000 17 C 1.402617 0.000000 18 C 2.421294 1.402551 0.000000 19 C 2.793545 2.427738 1.397560 0.000000 20 C 2.421880 2.805657 2.421632 1.396042 0.000000 21 H 12.623181 13.121279 14.517667 15.368294 14.943275 22 H 12.903931 13.142654 14.492809 15.515249 15.310291 23 H 11.204163 11.248553 12.543225 13.665807 13.625411 24 H 8.321259 8.842596 10.243213 11.067050 10.653679 25 H 10.516158 11.169385 12.571423 13.300509 12.755897 26 H 2.153401 3.409718 3.880173 3.402670 2.157675 27 H 1.086703 2.169006 3.412825 3.880118 3.399565 28 H 3.413117 2.169414 1.086684 2.146606 3.398903 29 H 3.880591 3.409975 2.153613 1.087054 2.157660 30 H 3.406685 3.892378 3.406397 2.156539 1.086721 21 22 23 24 25 21 H 0.000000 22 H 2.486618 0.000000 23 H 4.294243 2.464789 0.000000 24 H 4.302685 4.970434 4.318733 0.000000 25 H 2.486802 4.303724 4.967308 2.476094 0.000000 26 H 13.374953 14.014268 12.578443 9.164012 11.071556 27 H 11.566204 11.919007 10.303859 7.267996 9.436712 28 H 15.019834 14.825678 12.765654 10.795299 13.182698 29 H 16.440108 16.545946 14.653888 12.140667 14.384603 30 H 15.727004 16.202631 14.587068 11.463350 13.477633 26 27 28 29 30 26 H 0.000000 27 H 2.463449 0.000000 28 H 4.966723 4.323089 0.000000 29 H 4.303390 4.967172 2.462656 0.000000 30 H 2.487141 4.294354 4.293470 2.486855 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.488808 0.025005 -0.001112 2 6 0 -0.485017 0.908285 -0.001808 3 7 0 -1.314650 1.742045 -0.002456 4 6 0 0.248109 -1.274236 -0.000592 5 16 0 1.619252 -2.368390 0.000045 6 16 0 -1.299231 -2.099330 -0.000242 7 80 0 3.316925 -0.583476 0.000000 8 80 0 -3.138483 -0.426422 -0.000334 9 6 0 -7.255266 2.256574 0.001392 10 6 0 -7.344065 0.863298 0.003646 11 6 0 -6.182631 0.085567 0.003159 12 6 0 -4.924401 0.703920 0.000378 13 6 0 -4.836423 2.102731 -0.001630 14 6 0 -6.002797 2.873561 -0.001199 15 6 0 5.431735 3.253802 0.000096 16 6 0 4.449190 2.259692 -0.000475 17 6 0 4.815284 0.905695 0.000375 18 6 0 6.174887 0.561273 0.001550 19 6 0 7.153448 1.559066 0.001645 20 6 0 6.783465 2.905188 0.001005 21 1 0 -8.159740 2.859340 0.001590 22 1 0 -8.316758 0.377688 0.005649 23 1 0 -6.271129 -0.997298 0.004837 24 1 0 -3.865533 2.589412 -0.003476 25 1 0 -5.928894 3.958200 -0.002819 26 1 0 5.137380 4.300166 -0.000555 27 1 0 3.402363 2.551367 -0.001414 28 1 0 6.484060 -0.480502 0.002113 29 1 0 8.204481 1.281549 0.002482 30 1 0 7.545858 3.679603 0.001221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4492194 0.0502938 0.0452299 Leave Link 202 at Sun Feb 17 05:31:20 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.0314523618 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 05:31:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 05:31:30 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 05:31:33 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 05:31:36 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94550160992 DIIS: error= 8.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94550160992 IErMin= 1 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=2.91D-04 OVMax= 4.39D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.74D-06 CP: 1.00D+00 E= -1752.94550690198 Delta-E= -0.000005292055 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94550690198 IErMin= 2 ErrMin= 8.90D-06 ErrMax= 8.90D-06 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.105D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.12D-04 DE=-5.29D-06 OVMax= 1.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.06D+00 E= -1752.94550685182 Delta-E= 0.000000050163 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1752.94550690198 IErMin= 2 ErrMin= 8.90D-06 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.705D+00 0.341D+00 Coeff: -0.462D-01 0.705D+00 0.341D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=8.52D-05 DE= 5.02D-08 OVMax= 9.35D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.86D-07 CP: 1.00D+00 1.07D+00 3.94D-01 E= -1752.94550697754 Delta-E= -0.000000125727 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94550697754 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.263D+00 0.210D+00 0.545D+00 Coeff: -0.191D-01 0.263D+00 0.210D+00 0.545D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=2.52D-05 DE=-1.26D-07 OVMax= 2.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.07D+00 4.36D-01 7.44D-01 E= -1752.94550698304 Delta-E= -0.000000005493 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550698304 IErMin= 5 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 7.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.480D-01 0.837D-01 0.381D+00 0.492D+00 Coeff: -0.438D-02 0.480D-01 0.837D-01 0.381D+00 0.492D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.06D-05 DE=-5.49D-09 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.87D-08 CP: 1.00D+00 1.07D+00 4.68D-01 7.86D-01 5.97D-01 E= -1752.94550698440 Delta-E= -0.000000001367 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94550698440 IErMin= 6 ErrMin= 5.00D-07 ErrMax= 5.00D-07 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04-0.908D-02 0.187D-01 0.144D+00 0.287D+00 0.559D+00 Coeff: 0.715D-04-0.908D-02 0.187D-01 0.144D+00 0.287D+00 0.559D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=3.04D-06 DE=-1.37D-09 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 1.07D+00 4.67D-01 8.08D-01 6.29D-01 CP: 5.05D-01 E= -1752.94550698461 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94550698461 IErMin= 7 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.112D-01 0.224D-02 0.483D-01 0.123D+00 0.347D+00 Coeff-Com: 0.491D+00 Coeff: 0.521D-03-0.112D-01 0.224D-02 0.483D-01 0.123D+00 0.347D+00 Coeff: 0.491D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=9.40D-07 DE=-2.11D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.07D+00 4.66D-01 8.09D-01 6.38D-01 CP: 6.02D-01 5.04D-01 E= -1752.94550698461 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1752.94550698461 IErMin= 8 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.605D-02-0.436D-03 0.164D-01 0.493D-01 0.164D+00 Coeff-Com: 0.296D+00 0.481D+00 Coeff: 0.311D-03-0.605D-02-0.436D-03 0.164D-01 0.493D-01 0.164D+00 Coeff: 0.296D+00 0.481D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.65D-09 MaxDP=2.68D-07 DE= 7.28D-12 OVMax= 4.82D-07 SCF Done: E(RB+HF-LYP) = -1752.94550698 A.U. after 8 cycles Convg = 0.5645D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537025991895D+03 PE=-7.782913782265D+03 EE= 2.619910831023D+03 Leave Link 502 at Sun Feb 17 05:39:38 2008, MaxMem= 222822400 cpu: 480.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 05:39:47 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 05:39:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 05:44:27 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole = 6.75316441D-01 2.50697628D-01 9.07911043D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000063259 -0.000039865 -0.000010232 2 6 -0.000073912 0.000073329 0.000000923 3 7 0.000019873 -0.000034356 0.000000462 4 6 -0.000061263 -0.000000061 0.000014491 5 16 -0.000003584 -0.000005027 -0.000002737 6 16 0.000022620 0.000001463 -0.000007964 7 80 0.000030342 0.000022011 0.000001953 8 80 0.000015459 0.000024298 0.000008778 9 6 0.000002637 0.000012858 -0.000005641 10 6 0.000002455 -0.000020029 -0.000008160 11 6 0.000000230 0.000024877 -0.000014611 12 6 0.000003685 -0.000045329 0.000018053 13 6 -0.000034341 -0.000004030 -0.000006065 14 6 0.000013420 0.000000351 0.000007500 15 6 -0.000013497 0.000004819 -0.000037075 16 6 0.000027670 0.000004231 0.000024677 17 6 -0.000032211 -0.000045092 -0.000001255 18 6 0.000002872 0.000035225 -0.000028013 19 6 0.000001984 -0.000008129 0.000026495 20 6 0.000004059 0.000002980 0.000004960 21 1 0.000007514 -0.000003800 0.000005956 22 1 0.000007942 0.000000090 0.000004445 23 1 0.000001708 0.000001118 0.000000692 24 1 0.000003062 0.000005352 -0.000004522 25 1 -0.000003323 -0.000007997 -0.000001917 26 1 0.000003370 -0.000004853 0.000006829 27 1 0.000002039 -0.000001448 0.000000858 28 1 -0.000002528 0.000004328 0.000005638 29 1 -0.000006623 0.000005148 -0.000005490 30 1 -0.000004921 -0.000002461 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073912 RMS 0.000021054 Leave Link 716 at Sun Feb 17 05:44:29 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066612 RMS 0.000011085 Search for a local minimum. Step number 22 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.02D+00 RLast= 6.89D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00219 0.00228 0.00272 0.00297 0.00418 Eigenvalues --- 0.00479 0.00482 0.00483 0.00485 0.00495 Eigenvalues --- 0.00529 0.00556 0.00569 0.00598 0.00608 Eigenvalues --- 0.00630 0.00720 0.00788 0.01020 0.01700 Eigenvalues --- 0.02144 0.02427 0.02541 0.02791 0.03002 Eigenvalues --- 0.03733 0.08344 0.09593 0.10082 0.12701 Eigenvalues --- 0.14471 0.15835 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16109 0.16453 0.17210 0.19294 0.21395 Eigenvalues --- 0.21986 0.22000 0.22002 0.22065 0.23458 Eigenvalues --- 0.23578 0.23748 0.24214 0.25016 0.25026 Eigenvalues --- 0.25079 0.25167 0.26431 0.28862 0.28891 Eigenvalues --- 0.29181 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29391 0.29524 0.29639 0.29750 0.29792 Eigenvalues --- 0.29811 0.30191 0.30222 0.30296 0.30471 Eigenvalues --- 0.31139 0.31673 0.32061 0.32176 0.35442 Eigenvalues --- 0.45506 0.57302 0.71689 1.259791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.66438133D-07. Quartic linear search produced a step of 0.03556. Iteration 1 RMS(Cart)= 0.00295266 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48448 0.00007 0.00001 0.00021 0.00022 2.48470 R2 2.49699 0.00000 0.00001 -0.00001 0.00000 2.49699 R3 5.46667 0.00001 0.00007 0.00180 0.00187 5.46854 R4 2.22270 -0.00004 0.00000 0.00000 0.00000 2.22270 R5 3.31495 0.00000 0.00000 0.00011 0.00011 3.31506 R6 3.31378 -0.00004 0.00000 -0.00006 -0.00006 3.31372 R7 4.65503 0.00001 -0.00001 -0.00010 -0.00011 4.65492 R8 4.69834 -0.00001 0.00000 0.00005 0.00005 4.69840 R9 3.99207 -0.00003 -0.00001 -0.00021 -0.00022 3.99185 R10 3.99407 -0.00002 0.00000 -0.00012 -0.00012 3.99394 R11 2.63825 0.00001 0.00000 0.00001 0.00001 2.63827 R12 2.63843 -0.00001 0.00000 -0.00006 -0.00007 2.63836 R13 2.05399 -0.00001 0.00000 -0.00001 -0.00001 2.05398 R14 2.64142 -0.00001 0.00000 -0.00007 -0.00007 2.64135 R15 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05446 R16 2.64933 -0.00002 0.00000 -0.00006 -0.00006 2.64927 R17 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R18 2.64860 0.00000 0.00000 0.00001 0.00001 2.64861 R19 2.64197 -0.00002 -0.00001 -0.00009 -0.00010 2.64187 R20 2.05232 0.00001 0.00000 0.00003 0.00003 2.05235 R21 2.05443 -0.00001 0.00000 -0.00001 -0.00001 2.05442 R22 2.64133 -0.00001 0.00000 -0.00005 -0.00005 2.64128 R23 2.63798 0.00000 0.00000 -0.00003 -0.00003 2.63795 R24 2.05409 -0.00001 0.00000 -0.00001 -0.00001 2.05408 R25 2.65056 0.00000 0.00000 -0.00001 -0.00001 2.65055 R26 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R27 2.65044 -0.00001 0.00000 -0.00001 -0.00001 2.65042 R28 2.64100 -0.00001 0.00000 -0.00004 -0.00005 2.64096 R29 2.05354 0.00000 0.00000 0.00001 0.00001 2.05354 R30 2.63814 -0.00001 0.00000 -0.00004 -0.00004 2.63810 R31 2.05423 -0.00001 0.00000 -0.00001 -0.00001 2.05423 R32 2.05360 -0.00001 0.00000 0.00000 0.00000 2.05360 A1 2.12429 -0.00002 -0.00001 -0.00012 -0.00013 2.12416 A2 2.61683 0.00002 0.00002 0.00040 0.00042 2.61726 A3 1.54206 0.00001 -0.00001 -0.00028 -0.00030 1.54176 A4 2.06112 -0.00001 0.00000 0.00009 0.00009 2.06122 A5 2.24386 0.00001 0.00000 0.00008 0.00008 2.24394 A6 1.97820 -0.00001 -0.00001 -0.00016 -0.00017 1.97803 A7 1.65764 0.00000 0.00002 0.00039 0.00040 1.65804 A8 1.91364 -0.00003 0.00000 -0.00009 -0.00009 1.91355 A9 1.02237 0.00000 -0.00001 -0.00019 -0.00020 1.02217 A10 2.14735 -0.00001 0.00001 0.00014 0.00015 2.14750 A11 2.96779 -0.00004 -0.00002 -0.00063 -0.00065 2.96715 A12 2.09217 0.00000 0.00000 0.00000 0.00000 2.09217 A13 2.09498 0.00000 0.00000 0.00001 0.00001 2.09500 A14 2.09603 0.00000 0.00000 -0.00002 -0.00002 2.09601 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A17 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A18 2.09476 0.00001 0.00000 0.00002 0.00002 2.09478 A19 2.07930 0.00000 0.00000 -0.00001 -0.00001 2.07930 A20 2.10912 0.00000 0.00000 -0.00002 -0.00002 2.10911 A21 2.12054 0.00001 0.00000 -0.00003 -0.00004 2.12050 A22 2.07226 0.00000 0.00001 0.00009 0.00010 2.07235 A23 2.09039 -0.00001 0.00000 -0.00006 -0.00006 2.09033 A24 2.09197 0.00001 0.00000 0.00006 0.00006 2.09203 A25 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.09294 -0.00001 0.00000 -0.00006 -0.00006 2.09288 A27 2.09989 0.00000 0.00000 -0.00003 -0.00003 2.09986 A28 2.09655 0.00000 0.00000 -0.00001 -0.00001 2.09654 A29 2.08675 0.00000 0.00000 0.00004 0.00004 2.08679 A30 2.09794 0.00000 0.00000 -0.00001 -0.00001 2.09793 A31 2.08782 0.00000 0.00000 0.00003 0.00003 2.08785 A32 2.09742 0.00000 0.00000 -0.00002 -0.00002 2.09740 A33 2.09798 0.00001 0.00000 0.00006 0.00006 2.09804 A34 2.07861 -0.00001 0.00000 -0.00002 -0.00002 2.07859 A35 2.10660 -0.00001 0.00000 -0.00004 -0.00004 2.10656 A36 2.08905 0.00000 0.00000 0.00001 0.00002 2.08907 A37 2.11116 0.00002 0.00000 0.00007 0.00007 2.11123 A38 2.08297 -0.00002 0.00000 -0.00008 -0.00009 2.08288 A39 2.09836 0.00001 0.00000 0.00005 0.00005 2.09841 A40 2.10740 -0.00001 0.00000 -0.00003 -0.00003 2.10737 A41 2.07743 0.00000 0.00000 -0.00002 -0.00002 2.07741 A42 2.09770 0.00000 0.00000 -0.00001 -0.00001 2.09769 A43 2.08831 0.00000 0.00000 0.00003 0.00003 2.08834 A44 2.09718 0.00000 0.00000 -0.00002 -0.00002 2.09715 A45 2.09143 0.00000 0.00000 -0.00001 -0.00001 2.09142 A46 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A47 2.09579 0.00000 0.00000 0.00001 0.00001 2.09579 A48 3.19279 -0.00002 0.00000 -0.00026 -0.00025 3.19254 A49 3.14163 0.00000 0.00000 -0.00002 -0.00002 3.14161 A50 3.14137 0.00000 0.00000 0.00008 0.00008 3.14145 D1 3.14142 0.00000 -0.00003 0.00032 0.00029 -3.14148 D2 -0.00032 0.00001 -0.00003 0.00021 0.00019 -0.00014 D3 -0.00017 0.00000 -0.00001 0.00040 0.00039 0.00022 D4 3.14128 0.00001 -0.00001 0.00030 0.00029 3.14157 D5 -3.14146 0.00000 0.00004 -0.00015 -0.00011 -3.14157 D6 0.00035 0.00000 0.00003 -0.00023 -0.00019 0.00016 D7 0.00013 0.00000 0.00001 -0.00029 -0.00029 -0.00016 D8 -3.14125 0.00000 0.00001 -0.00037 -0.00037 3.14157 D9 0.00020 0.00000 0.00001 -0.00047 -0.00046 -0.00026 D10 -3.14127 0.00000 0.00001 -0.00038 -0.00037 3.14154 D11 -0.00023 0.00000 -0.00001 0.00073 0.00072 0.00049 D12 3.14122 0.00000 -0.00001 0.00063 0.00062 -3.14134 D13 -0.00010 0.00000 -0.00001 0.00022 0.00022 0.00012 D14 -0.00039 0.00000 0.00000 0.00032 0.00032 -0.00007 D15 3.14102 0.00000 0.00000 0.00037 0.00037 3.14139 D16 -3.13966 -0.00001 0.00002 -0.00261 -0.00259 3.14094 D17 -0.00046 0.00000 0.00001 0.00015 0.00016 -0.00030 D18 3.14107 0.00000 0.00001 0.00016 0.00017 3.14124 D19 -0.00001 -0.00001 -0.00001 -0.00082 -0.00083 -0.00084 D20 3.14128 0.00000 0.00004 0.00016 0.00020 3.14148 D21 -0.00013 0.00000 0.00000 0.00037 0.00037 0.00024 D22 -3.14157 0.00000 0.00001 -0.00016 -0.00015 3.14146 D23 3.14140 0.00000 -0.00005 0.00049 0.00045 -3.14134 D24 -0.00005 0.00000 -0.00004 -0.00004 -0.00007 -0.00012 D25 0.00007 0.00000 -0.00001 -0.00013 -0.00014 -0.00007 D26 -3.14144 0.00000 0.00001 -0.00017 -0.00016 3.14158 D27 -3.14146 0.00000 0.00004 -0.00026 -0.00022 3.14151 D28 0.00022 0.00000 0.00006 -0.00030 -0.00024 -0.00002 D29 -0.00002 0.00000 0.00001 0.00008 0.00009 0.00007 D30 -3.14149 0.00000 0.00008 -0.00025 -0.00016 3.14154 D31 3.14142 0.00000 0.00000 0.00061 0.00061 -3.14115 D32 -0.00004 0.00000 0.00008 0.00028 0.00036 0.00032 D33 3.14152 0.00000 0.00004 0.00022 0.00026 -3.14141 D34 0.00023 -0.00001 -0.00001 -0.00077 -0.00078 -0.00055 D35 -0.00021 0.00000 -0.00003 0.00055 0.00052 0.00032 D36 -3.14149 0.00000 -0.00009 -0.00043 -0.00052 3.14117 D37 -3.14158 0.00000 -0.00005 0.00004 -0.00001 -3.14159 D38 -0.00004 0.00000 -0.00007 -0.00043 -0.00050 -0.00054 D39 -0.00029 0.00001 0.00001 0.00100 0.00101 0.00072 D40 3.14126 0.00001 -0.00001 0.00053 0.00051 -3.14141 D41 0.00014 0.00000 0.00000 -0.00055 -0.00055 -0.00041 D42 -3.14153 0.00000 -0.00001 -0.00051 -0.00053 3.14112 D43 -3.14141 0.00000 0.00002 -0.00008 -0.00006 -3.14146 D44 0.00011 0.00000 0.00001 -0.00004 -0.00004 0.00007 D45 0.00042 -0.00001 0.00003 -0.00169 -0.00167 -0.00124 D46 -3.14135 -0.00001 0.00001 -0.00091 -0.00090 3.14094 D47 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D48 -0.00016 0.00000 -0.00002 0.00080 0.00079 0.00063 D49 -0.00025 0.00001 -0.00002 0.00089 0.00087 0.00062 D50 3.14135 0.00001 -0.00002 0.00100 0.00099 -3.14085 D51 -3.14143 0.00000 0.00001 -0.00083 -0.00082 3.14093 D52 0.00017 0.00000 0.00001 -0.00072 -0.00071 -0.00054 D53 3.14132 0.00001 -0.00001 0.00084 0.00082 -3.14104 D54 -0.00021 0.00001 -0.00001 0.00082 0.00081 0.00060 D55 -0.00009 0.00000 0.00001 0.00004 0.00004 -0.00005 D56 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14159 D57 3.14148 0.00001 -0.00002 0.00083 0.00082 -3.14089 D58 0.00019 0.00000 0.00000 -0.00041 -0.00041 -0.00022 D59 -0.00018 0.00001 -0.00001 0.00084 0.00083 0.00064 D60 -3.14147 0.00000 0.00000 -0.00039 -0.00040 3.14132 D61 0.00036 -0.00001 0.00002 -0.00165 -0.00162 -0.00126 D62 -3.14151 0.00000 0.00001 -0.00031 -0.00029 3.14138 D63 -3.14153 0.00000 0.00001 -0.00043 -0.00042 3.14123 D64 -0.00022 0.00001 0.00000 0.00091 0.00091 0.00069 D65 -0.00014 0.00000 -0.00001 0.00078 0.00077 0.00063 D66 3.14144 0.00000 -0.00001 0.00067 0.00066 -3.14109 D67 -3.14146 0.00000 0.00000 -0.00057 -0.00057 3.14116 D68 0.00013 0.00000 0.00000 -0.00068 -0.00068 -0.00055 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013241 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-1.338598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 05:44:31 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422676 0.145879 0.021933 2 6 0 -0.581156 0.995022 0.011891 3 7 0 -1.439291 1.799365 0.002454 4 6 0 0.226817 -1.160800 0.035814 5 16 0 1.634739 -2.207225 0.048512 6 16 0 -1.291123 -2.038702 0.044074 7 80 0 3.270874 -0.365910 0.029697 8 80 0 -3.186841 -0.430142 0.024205 9 6 0 -7.395087 2.106595 -0.009362 10 6 0 -7.434931 0.711124 0.004735 11 6 0 -6.246947 -0.025279 0.014486 12 6 0 -5.011210 0.636806 0.010211 13 6 0 -4.972433 2.037776 -0.004529 14 6 0 -6.165077 2.767138 -0.014012 15 6 0 5.254048 3.540685 -0.011814 16 6 0 4.305885 2.513825 -0.000845 17 6 0 4.717721 1.173123 0.014276 18 6 0 6.088250 0.875199 0.018996 19 6 0 7.032330 1.905599 0.009492 20 6 0 6.616826 3.238259 -0.006289 21 1 0 -8.320147 2.677211 -0.016689 22 1 0 -8.389978 0.191687 0.008536 23 1 0 -6.297389 -1.110532 0.025465 24 1 0 -4.019229 2.558268 -0.008100 25 1 0 -6.129303 3.853645 -0.024992 26 1 0 4.924326 4.576379 -0.023465 27 1 0 3.249749 2.769737 -0.004764 28 1 0 6.432658 -0.155398 0.030906 29 1 0 8.092187 1.664009 0.013458 30 1 0 7.352457 4.038097 -0.014137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314848 0.000000 3 N 2.490244 1.176202 0.000000 4 C 1.321348 2.302381 3.396999 0.000000 5 S 2.647055 3.894344 5.050202 1.754255 0.000000 6 S 2.776687 3.115858 3.841152 1.753546 2.930714 7 Hg 2.893825 4.085412 5.184092 3.146136 2.463277 8 Hg 3.655191 2.969989 2.832862 3.490996 5.138701 9 C 8.059951 6.904035 5.963727 8.292848 10.007505 10 C 7.877930 6.859656 6.093601 7.887169 9.527727 11 C 6.671823 5.756927 5.142279 6.572631 8.178204 12 C 5.456030 4.444513 3.756356 5.537957 7.229012 13 C 5.717270 4.513415 3.541183 6.104483 7.853506 14 C 7.090189 5.858433 4.823890 7.502498 9.251233 15 C 5.904914 6.366363 6.916154 6.883261 6.792755 16 C 4.548297 5.117627 5.789431 5.490265 5.424554 17 C 4.416186 5.301870 6.188789 5.061213 4.575228 18 C 5.712323 6.670486 7.584077 6.204995 5.416269 19 C 6.839905 7.667746 8.472290 7.464483 6.786077 20 C 6.923229 7.539455 8.183612 7.757944 7.380887 21 H 9.101983 7.919757 6.936654 9.369294 11.088810 22 H 8.812783 7.850035 7.134193 8.722334 10.307828 23 H 6.836509 6.091704 5.662963 6.524407 8.007616 24 H 5.054804 3.776835 2.689262 5.644670 7.394625 25 H 7.528490 6.241396 5.120257 8.096209 9.849867 26 H 6.316348 6.567930 6.943205 7.415209 7.539486 27 H 3.857160 4.222052 4.788399 4.958718 5.232710 28 H 6.017535 7.107561 8.111072 6.286758 5.218270 29 H 7.818324 8.699105 9.532445 8.357278 7.529032 30 H 7.948115 8.497247 9.072322 8.820758 8.467602 6 7 8 9 10 6 S 0.000000 7 Hg 4.859039 0.000000 8 Hg 2.486284 6.458037 0.000000 9 C 7.378667 10.948860 4.913807 0.000000 10 C 6.731231 10.759874 4.398765 1.396111 0.000000 11 C 5.349294 9.523927 3.086788 2.421504 1.397745 12 C 4.582417 8.342586 2.113504 2.800631 2.424866 13 C 5.492912 8.586675 3.046273 2.423637 2.797139 14 C 6.845064 9.942589 4.369662 1.396160 2.416624 15 C 8.600695 4.381346 9.328311 12.730171 13.000649 16 C 7.214848 3.060238 8.050374 11.708060 11.878406 17 C 6.813436 2.112398 8.065523 12.148747 12.161434 18 C 7.933888 3.078647 9.366496 13.539480 13.524183 19 C 9.210786 4.394168 10.482717 14.428830 14.516488 20 C 9.507077 4.918000 10.467568 14.057538 14.277198 21 H 8.464674 11.983927 6.000679 1.086918 2.156285 22 H 7.441078 11.674195 5.240186 2.158008 1.087172 23 H 5.091615 9.597194 3.184092 3.399421 2.147757 24 H 5.345785 7.854798 3.102339 3.405940 3.883184 25 H 7.624468 10.303930 5.197243 2.157461 3.403085 26 H 9.077206 5.211809 9.531976 12.564552 12.949603 27 H 6.613848 3.135908 7.188168 10.665473 10.881193 28 H 7.950082 3.168784 9.623424 14.011594 13.894660 29 H 10.087493 5.231242 11.471794 15.493613 15.556331 30 H 10.566095 6.004709 11.447421 14.873493 15.157043 11 12 13 14 15 11 C 0.000000 12 C 1.401935 0.000000 13 C 2.425066 1.401584 0.000000 14 C 2.793762 2.422872 1.398020 0.000000 15 C 12.041166 10.668108 10.336329 11.445296 0.000000 16 C 10.854011 9.504294 9.290523 10.474034 1.397703 17 C 11.029964 9.743703 9.728672 10.998953 2.427690 18 C 12.368021 11.102023 11.121638 12.398570 2.793145 19 C 13.418924 12.110190 12.005499 13.225519 2.415833 20 C 13.271313 11.915496 11.651269 12.790584 1.395942 21 H 3.406256 3.887549 3.408257 2.156947 13.601632 22 H 2.153994 3.407962 3.884305 3.403474 14.049044 23 H 1.086480 2.169718 3.415882 3.880127 12.452747 24 H 3.411444 2.162493 1.086058 2.155997 9.325172 25 H 3.880908 3.405793 2.153172 1.087151 11.387660 26 H 12.081972 10.688136 10.217177 11.236027 1.086974 27 H 9.899481 8.531885 8.254698 9.414831 2.147470 28 H 12.680284 11.471275 11.614102 12.932369 3.879688 29 H 14.438298 13.143598 13.069977 14.299903 3.402584 30 H 14.193507 12.823013 12.486164 13.577153 2.156559 16 17 18 19 20 16 C 0.000000 17 C 1.402611 0.000000 18 C 2.421221 1.402544 0.000000 19 C 2.793483 2.427748 1.397535 0.000000 20 C 2.421834 2.805674 2.421587 1.396021 0.000000 21 H 12.627099 13.124376 14.520689 15.371878 14.947509 22 H 12.906485 13.144391 14.494356 15.517251 15.312934 23 H 11.205627 11.249349 12.543811 13.666701 13.626809 24 H 8.325237 8.846096 10.246687 11.070829 10.657770 25 H 10.520877 11.173391 12.575439 13.305061 12.760989 26 H 2.153394 3.409730 3.880110 3.402621 2.157641 27 H 1.086706 2.168981 3.412759 3.880059 3.399518 28 H 3.413052 2.169391 1.086687 2.146573 3.398854 29 H 3.880524 3.409984 2.153606 1.087050 2.157624 30 H 3.406638 3.892393 3.406354 2.156522 1.086719 21 22 23 24 25 21 H 0.000000 22 H 2.486632 0.000000 23 H 4.294219 2.464749 0.000000 24 H 4.302571 4.970354 4.318707 0.000000 25 H 2.486738 4.303685 4.967278 2.476025 0.000000 26 H 13.379946 14.017747 12.580550 9.168435 11.077232 27 H 11.570272 11.921818 10.305593 7.272054 9.441498 28 H 15.022357 14.826716 12.765830 10.798493 13.186297 29 H 16.443606 16.547794 14.654627 12.144405 14.389119 30 H 15.731578 16.205544 14.588634 11.467571 13.483026 26 27 28 29 30 26 H 0.000000 27 H 2.463435 0.000000 28 H 4.966662 4.323031 0.000000 29 H 4.303324 4.967109 2.462637 0.000000 30 H 2.487097 4.294303 4.293421 2.486816 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488490 0.025936 -0.000596 2 6 0 0.485584 0.909114 -0.000981 3 7 0 1.315584 1.742511 -0.001323 4 6 0 -0.247865 -1.273318 -0.000262 5 16 0 -1.619013 -2.367559 0.000068 6 16 0 1.299334 -2.098606 -0.000430 7 80 0 -3.317429 -0.583429 0.000282 8 80 0 3.138683 -0.425763 -0.000305 9 6 0 7.257317 2.254228 0.000842 10 6 0 7.345069 0.860878 0.002104 11 6 0 6.183079 0.084045 0.001728 12 6 0 4.925329 0.703304 -0.000005 13 6 0 4.838454 2.102193 -0.000684 14 6 0 6.005343 2.872146 -0.000505 15 6 0 -5.433616 3.252969 0.000764 16 6 0 -4.450742 2.259221 0.000131 17 6 0 -4.816284 0.905080 0.000239 18 6 0 -6.175772 0.560226 0.000248 19 6 0 -7.154688 1.557635 -0.000628 20 6 0 -6.785202 2.903873 0.000009 21 1 0 8.162232 2.856325 0.000899 22 1 0 8.317395 0.374540 0.003031 23 1 0 6.270768 -0.998890 0.002674 24 1 0 3.867934 2.589647 -0.001856 25 1 0 5.932270 3.956839 -0.001478 26 1 0 -5.139662 4.299441 0.000639 27 1 0 -3.404019 2.551283 0.000115 28 1 0 -6.484579 -0.481661 0.000073 29 1 0 -8.205622 1.279757 -0.000813 30 1 0 -7.547873 3.678011 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4496007 0.0502757 0.0452192 Leave Link 202 at Sun Feb 17 05:44:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9619730771 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 05:44:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 05:44:42 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 05:44:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 05:44:47 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.17264297440 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.17264297440 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.370 Goal= None Shift= 0.000 GapD= 0.370 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.99D-02 MaxDP=6.66D-01 OVMax= 7.27D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.45D-01 E= -1738.19131814740 Delta-E= -2.018675172997 Rises=F Damp=T DIIS: error= 1.22D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1738.19131814740 IErMin= 2 ErrMin= 1.22D-01 ErrMax= 1.22D-01 EMaxC= 1.00D-01 BMatC= 3.96D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.523D+01 0.623D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=5.73D-01 DE=-2.02D+00 OVMax= 7.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.45D-03 CP: 5.59D-01 3.00D+00 E= -1752.38839578660 Delta-E= -14.197077639194 Rises=F Damp=F DIIS: error= 3.43D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.38839578660 IErMin= 3 ErrMin= 3.43D-02 ErrMax= 3.43D-02 EMaxC= 1.00D-01 BMatC= 5.45D-01 BMatP= 3.96D+00 IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 Coeff-Com: -0.648D+00 0.881D+00 0.767D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.426D+00 0.579D+00 0.847D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.54D-03 MaxDP=2.41D-01 DE=-1.42D+01 OVMax= 3.35D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.52D-03 CP: 5.65D-01 3.00D+00 9.60D-01 E= -1751.90531084627 Delta-E= 0.483084940323 Rises=F Damp=F DIIS: error= 5.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.38839578660 IErMin= 3 ErrMin= 3.43D-02 ErrMax= 5.44D-02 EMaxC= 1.00D-01 BMatC= 1.09D+00 BMatP= 5.45D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Coeff: 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=1.82D-01 DE= 4.83D-01 OVMax= 2.06D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-03 CP: 5.59D-01 3.00D+00 9.97D-01 5.25D-01 E= -1752.90785963242 Delta-E= -1.002548786147 Rises=F Damp=F DIIS: error= 8.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.90785963242 IErMin= 5 ErrMin= 8.18D-03 ErrMax= 8.18D-03 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 5.45D-01 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.18D-02 Coeff-Com: -0.156D-01 0.857D-02 0.282D+00 0.171D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.144D-01 0.787D-02 0.259D+00 0.157D+00 0.590D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.20D-04 MaxDP=4.92D-02 DE=-1.00D+00 OVMax= 7.84D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-04 CP: 5.57D-01 3.00D+00 1.00D+00 4.58D-01 5.12D-01 E= -1752.93182509271 Delta-E= -0.023965460294 Rises=F Damp=F DIIS: error= 6.20D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.93182509271 IErMin= 6 ErrMin= 6.20D-03 ErrMax= 6.20D-03 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 3.18D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02 Coeff-Com: 0.500D-02-0.988D-02 0.975D-01 0.398D-01 0.393D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: 0.469D-02-0.927D-02 0.915D-01 0.373D-01 0.386D+00 0.490D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.11D-04 MaxDP=2.95D-02 DE=-2.40D-02 OVMax= 3.68D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 5.57D-01 3.00D+00 1.00D+00 4.73D-01 6.28D-01 CP: 5.64D-01 E= -1752.94276469507 Delta-E= -0.010939602358 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94276469507 IErMin= 7 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.279D-02 0.245D-02 0.190D-01-0.189D-02 0.190D+00 0.358D+00 Coeff-Com: 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.175D+00 Coeff-En: 0.825D+00 Coeff: -0.273D-02 0.240D-02 0.185D-01-0.185D-02 0.186D+00 0.354D+00 Coeff: 0.443D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=7.91D-03 DE=-1.09D-02 OVMax= 1.99D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-05 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.63D-01 CP: 6.24D-01 4.45D-01 E= -1752.94532988761 Delta-E= -0.002565192543 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94532988761 IErMin= 8 ErrMin= 7.00D-04 ErrMax= 7.00D-04 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: 0.224D-02-0.281D-02 0.331D-02-0.541D-02 0.763D-01 0.160D+00 Coeff-Com: 0.269D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.306D-01 0.969D+00 Coeff: 0.223D-02-0.279D-02 0.329D-02-0.537D-02 0.758D-01 0.159D+00 Coeff: 0.267D+00 0.501D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=3.46D-03 DE=-2.57D-03 OVMax= 3.43D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.55D-01 CP: 6.40D-01 5.15D-01 5.90D-01 E= -1752.94549383383 Delta-E= -0.000163946221 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94549383383 IErMin= 9 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.991D-03-0.121D-02-0.966D-04-0.271D-02 0.206D-01 0.481D-01 Coeff-Com: 0.103D+00 0.270D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.990D-03-0.121D-02-0.965D-04-0.271D-02 0.206D-01 0.480D-01 Coeff: 0.103D+00 0.270D+00 0.562D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.86D-04 DE=-1.64D-04 OVMax= 1.33D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 9.40D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.60D-01 CP: 6.35D-01 5.16D-01 6.41D-01 6.00D-01 E= -1752.94550349327 Delta-E= -0.000009659441 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94550349327 IErMin=10 ErrMin= 8.56D-05 ErrMax= 8.56D-05 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.235D-03-0.481D-03-0.102D-02 0.389D-02 0.112D-01 Coeff-Com: 0.330D-01 0.107D+00 0.374D+00 0.472D+00 Coeff: 0.200D-03-0.235D-03-0.481D-03-0.102D-02 0.389D-02 0.112D-01 Coeff: 0.330D-01 0.107D+00 0.374D+00 0.472D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=3.38D-04 DE=-9.66D-06 OVMax= 4.62D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.17D-01 6.39D-01 6.88D-01 5.43D-01 E= -1752.94550673240 Delta-E= -0.000003239127 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94550673240 IErMin=11 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-04 0.101D-03-0.254D-03-0.183D-03-0.589D-03 0.155D-03 Coeff-Com: 0.509D-02 0.209D-01 0.134D+00 0.249D+00 0.591D+00 Coeff: -0.836D-04 0.101D-03-0.254D-03-0.183D-03-0.589D-03 0.155D-03 Coeff: 0.509D-02 0.209D-01 0.134D+00 0.249D+00 0.591D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.30D-04 DE=-3.24D-06 OVMax= 1.22D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.41D-01 6.99D-01 5.95D-01 CP: 6.79D-01 E= -1752.94550687230 Delta-E= -0.000000139897 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94550687230 IErMin=12 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04 0.486D-04-0.101D-03-0.155D-04-0.738D-03-0.929D-03 Coeff-Com: 0.507D-04 0.218D-02 0.475D-01 0.108D+00 0.368D+00 0.476D+00 Coeff: -0.402D-04 0.486D-04-0.101D-03-0.155D-04-0.738D-03-0.929D-03 Coeff: 0.507D-04 0.218D-02 0.475D-01 0.108D+00 0.368D+00 0.476D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=2.85D-05 DE=-1.40D-07 OVMax= 5.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.22D-07 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.01D-01 CP: 7.50D-01 5.93D-01 E= -1752.94550690286 Delta-E= -0.000000030557 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94550690286 IErMin=13 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-06 0.467D-06-0.207D-04 0.181D-04-0.381D-03-0.592D-03 Coeff-Com: -0.758D-03-0.201D-02 0.949D-02 0.291D-01 0.138D+00 0.283D+00 Coeff-Com: 0.544D+00 Coeff: 0.262D-06 0.467D-06-0.207D-04 0.181D-04-0.381D-03-0.592D-03 Coeff: -0.758D-03-0.201D-02 0.949D-02 0.291D-01 0.138D+00 0.283D+00 Coeff: 0.544D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=9.55D-06 DE=-3.06D-08 OVMax= 1.69D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.03D-01 6.07D-01 CP: 7.56D-01 6.71D-01 6.50D-01 E= -1752.94550690640 Delta-E= -0.000000003544 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94550690640 IErMin=14 ErrMin= 6.84D-07 ErrMax= 6.84D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-05 0.424D-05-0.221D-05 0.813D-05-0.861D-04-0.133D-03 Coeff-Com: -0.323D-03-0.112D-02-0.632D-03 0.598D-03 0.212D-01 0.675D-01 Coeff-Com: 0.250D+00 0.663D+00 Coeff: -0.353D-05 0.424D-05-0.221D-05 0.813D-05-0.861D-04-0.133D-03 Coeff: -0.323D-03-0.112D-02-0.632D-03 0.598D-03 0.212D-01 0.675D-01 Coeff: 0.250D+00 0.663D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=2.89D-06 DE=-3.54D-09 OVMax= 5.34D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.60D-01 6.72D-01 7.14D-01 7.88D-01 E= -1752.94550690676 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94550690676 IErMin=15 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.150D-05 0.350D-06 0.211D-05-0.848D-05-0.956D-05 Coeff-Com: -0.837D-04-0.359D-03-0.108D-02-0.259D-02-0.266D-02 0.466D-02 Coeff-Com: 0.706D-01 0.327D+00 0.604D+00 Coeff: -0.127D-05 0.150D-05 0.350D-06 0.211D-05-0.848D-05-0.956D-05 Coeff: -0.837D-04-0.359D-03-0.108D-02-0.259D-02-0.266D-02 0.466D-02 Coeff: 0.706D-01 0.327D+00 0.604D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=9.27D-07 DE=-3.64D-10 OVMax= 2.17D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.62D-01 6.75D-01 7.22D-01 8.24D-01 7.23D-01 E= -1752.94550690667 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1752.94550690676 IErMin=16 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-06 0.462D-06 0.560D-06 0.375D-06 0.580D-05 0.109D-04 Coeff-Com: -0.125D-04-0.947D-04-0.635D-03-0.186D-02-0.467D-02-0.635D-02 Coeff-Com: 0.120D-01 0.127D+00 0.408D+00 0.466D+00 Coeff: -0.399D-06 0.462D-06 0.560D-06 0.375D-06 0.580D-05 0.109D-04 Coeff: -0.125D-04-0.947D-04-0.635D-03-0.186D-02-0.467D-02-0.635D-02 Coeff: 0.120D-01 0.127D+00 0.408D+00 0.466D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.75D-07 DE= 9.55D-11 OVMax= 8.99D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 5.40D-09 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.62D-01 6.76D-01 7.26D-01 8.41D-01 7.74D-01 CP: 5.37D-01 E= -1752.94550690664 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1752.94550690676 IErMin=17 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-06 0.242D-06 0.230D-06 0.288D-09 0.348D-05 0.578D-05 Coeff-Com: 0.247D-05-0.107D-04-0.188D-03-0.635D-03-0.189D-02-0.345D-02 Coeff-Com: -0.150D-02 0.287D-01 0.135D+00 0.225D+00 0.619D+00 Coeff: -0.211D-06 0.242D-06 0.230D-06 0.288D-09 0.348D-05 0.578D-05 Coeff: 0.247D-05-0.107D-04-0.188D-03-0.635D-03-0.189D-02-0.345D-02 Coeff: -0.150D-02 0.287D-01 0.135D+00 0.225D+00 0.619D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.94D-07 DE= 2.96D-11 OVMax= 2.30D-07 SCF Done: E(RB+HF-LYP) = -1752.94550691 A.U. after 17 cycles Convg = 0.2747D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026318727D+03 PE=-7.782774982299D+03 EE= 2.619841183588D+03 Leave Link 502 at Sun Feb 17 06:03:09 2008, MaxMem= 222822400 cpu: 1100.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 06:03:18 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 06:03:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 06:07:58 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole =-6.76364410D-01 2.50536535D-01 4.19856557D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006750 0.000028444 -0.000008574 2 6 0.000000859 -0.000019067 -0.000001112 3 7 0.000032851 -0.000026810 0.000001203 4 6 -0.000032548 0.000001743 0.000020235 5 16 -0.000006051 0.000007120 -0.000009068 6 16 0.000009116 0.000016477 -0.000006389 7 80 -0.000007569 0.000005493 0.000006379 8 80 0.000013464 -0.000010882 0.000004165 9 6 -0.000026915 -0.000003454 -0.000001724 10 6 -0.000022557 0.000003832 0.000020612 11 6 0.000002155 -0.000010013 0.000018244 12 6 0.000014886 -0.000008612 -0.000066208 13 6 0.000021724 -0.000011469 0.000059003 14 6 0.000000450 0.000024060 -0.000008983 15 6 -0.000009176 0.000020761 0.000111795 16 6 -0.000007432 0.000000215 -0.000074283 17 6 -0.000006990 -0.000017764 -0.000004980 18 6 0.000002099 0.000000919 0.000087284 19 6 0.000015945 -0.000005662 -0.000104291 20 6 0.000013812 0.000016385 0.000003100 21 1 0.000002876 -0.000005034 -0.000002423 22 1 0.000004440 -0.000001168 -0.000013574 23 1 0.000000730 0.000001553 0.000006146 24 1 -0.000000703 -0.000001621 -0.000008472 25 1 -0.000000515 -0.000005185 -0.000006637 26 1 -0.000001168 -0.000003847 -0.000025826 27 1 0.000002513 -0.000000005 0.000001965 28 1 -0.000001468 0.000003939 -0.000012940 29 1 -0.000004665 0.000001007 0.000019129 30 1 -0.000003412 -0.000001353 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111795 RMS 0.000025184 Leave Link 716 at Sun Feb 17 06:08:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055165 RMS 0.000011206 Search for a local minimum. Step number 23 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 23 22 Trust test=-5.82D-01 RLast= 5.87D-03 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00216 0.00226 0.00258 0.00297 0.00401 Eigenvalues --- 0.00479 0.00482 0.00483 0.00486 0.00498 Eigenvalues --- 0.00530 0.00562 0.00572 0.00608 0.00622 Eigenvalues --- 0.00718 0.00749 0.00950 0.01595 0.02124 Eigenvalues --- 0.02393 0.02426 0.02565 0.02790 0.02981 Eigenvalues --- 0.03743 0.08163 0.09579 0.09987 0.12388 Eigenvalues --- 0.14459 0.15305 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16113 0.16152 0.17200 0.19191 0.21322 Eigenvalues --- 0.21954 0.22000 0.22001 0.22055 0.22766 Eigenvalues --- 0.23467 0.23588 0.24179 0.25004 0.25024 Eigenvalues --- 0.25080 0.25166 0.26369 0.28863 0.28893 Eigenvalues --- 0.29180 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29388 0.29453 0.29629 0.29749 0.29792 Eigenvalues --- 0.29801 0.30159 0.30209 0.30222 0.30375 Eigenvalues --- 0.31150 0.31672 0.32060 0.32185 0.35625 Eigenvalues --- 0.46197 0.57584 0.71654 1.265301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04482483D-07. Quartic linear search produced a step of -0.59324. Iteration 1 RMS(Cart)= 0.00161714 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48470 -0.00006 -0.00013 0.00015 0.00002 2.48473 R2 2.49699 -0.00001 0.00000 -0.00002 -0.00002 2.49697 R3 5.46854 -0.00001 -0.00111 0.00092 -0.00019 5.46834 R4 2.22270 -0.00004 0.00000 -0.00006 -0.00006 2.22264 R5 3.31506 -0.00001 -0.00007 0.00004 -0.00002 3.31504 R6 3.31372 -0.00002 0.00004 -0.00015 -0.00012 3.31360 R7 4.65492 0.00000 0.00006 -0.00004 0.00002 4.65494 R8 4.69840 -0.00002 -0.00003 -0.00014 -0.00017 4.69822 R9 3.99185 0.00000 0.00013 -0.00016 -0.00004 3.99182 R10 3.99394 0.00000 0.00007 -0.00010 -0.00002 3.99392 R11 2.63827 0.00000 -0.00001 0.00003 0.00002 2.63829 R12 2.63836 0.00002 0.00004 -0.00002 0.00002 2.63838 R13 2.05398 0.00000 0.00000 -0.00002 -0.00002 2.05396 R14 2.64135 0.00002 0.00004 -0.00002 0.00002 2.64138 R15 2.05446 0.00000 0.00001 -0.00002 -0.00002 2.05444 R16 2.64927 0.00001 0.00004 -0.00004 0.00000 2.64927 R17 2.05315 0.00000 0.00000 0.00000 -0.00001 2.05314 R18 2.64861 0.00000 -0.00001 0.00002 0.00001 2.64862 R19 2.64187 0.00003 0.00006 -0.00004 0.00002 2.64189 R20 2.05235 0.00000 -0.00002 0.00003 0.00001 2.05236 R21 2.05442 0.00000 0.00000 -0.00002 -0.00002 2.05440 R22 2.64128 0.00001 0.00003 -0.00002 0.00001 2.64129 R23 2.63795 0.00001 0.00002 0.00000 0.00002 2.63797 R24 2.05408 0.00000 0.00000 -0.00002 -0.00002 2.05407 R25 2.65055 0.00001 0.00001 0.00000 0.00001 2.65056 R26 2.05358 0.00000 0.00000 0.00000 -0.00001 2.05357 R27 2.65042 0.00001 0.00001 0.00000 0.00001 2.65043 R28 2.64096 0.00001 0.00003 -0.00002 0.00001 2.64097 R29 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05353 R30 2.63810 0.00001 0.00002 0.00000 0.00002 2.63812 R31 2.05423 0.00000 0.00001 -0.00002 -0.00002 2.05421 R32 2.05360 0.00000 0.00000 -0.00002 -0.00001 2.05359 A1 2.12416 -0.00002 0.00008 -0.00017 -0.00009 2.12407 A2 2.61726 0.00001 -0.00025 0.00028 0.00003 2.61729 A3 1.54176 0.00001 0.00018 -0.00012 0.00006 1.54182 A4 2.06122 -0.00001 -0.00006 0.00001 -0.00004 2.06118 A5 2.24394 0.00001 -0.00005 0.00012 0.00007 2.24401 A6 1.97803 0.00000 0.00010 -0.00013 -0.00003 1.97800 A7 1.65804 0.00001 -0.00024 0.00022 -0.00002 1.65802 A8 1.91355 -0.00001 0.00005 -0.00005 0.00000 1.91355 A9 1.02217 -0.00001 0.00012 -0.00011 0.00000 1.02217 A10 2.14750 0.00000 -0.00009 0.00009 0.00000 2.14749 A11 2.96715 0.00002 0.00038 -0.00031 0.00008 2.96722 A12 2.09217 0.00000 0.00000 -0.00001 -0.00001 2.09216 A13 2.09500 0.00000 -0.00001 0.00002 0.00001 2.09501 A14 2.09601 0.00000 0.00001 -0.00001 0.00000 2.09602 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A17 2.08850 0.00000 0.00000 -0.00001 -0.00002 2.08849 A18 2.09478 0.00001 -0.00001 0.00003 0.00002 2.09480 A19 2.07930 0.00000 0.00000 -0.00001 -0.00001 2.07929 A20 2.10911 0.00000 0.00001 -0.00002 -0.00001 2.10909 A21 2.12050 0.00002 0.00002 0.00004 0.00006 2.12056 A22 2.07235 -0.00001 -0.00006 0.00002 -0.00004 2.07232 A23 2.09033 -0.00001 0.00004 -0.00006 -0.00003 2.09031 A24 2.09203 0.00000 -0.00004 0.00006 0.00003 2.09206 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09828 A26 2.09288 0.00000 0.00004 -0.00007 -0.00003 2.09285 A27 2.09986 0.00000 0.00002 -0.00002 -0.00001 2.09985 A28 2.09654 0.00000 0.00001 -0.00001 0.00000 2.09654 A29 2.08679 0.00000 -0.00002 0.00003 0.00000 2.08679 A30 2.09793 0.00000 0.00001 -0.00001 -0.00001 2.09792 A31 2.08785 0.00000 -0.00002 0.00002 0.00000 2.08785 A32 2.09740 0.00000 0.00001 0.00000 0.00001 2.09741 A33 2.09804 0.00001 -0.00003 0.00007 0.00004 2.09807 A34 2.07859 0.00000 0.00001 -0.00003 -0.00002 2.07857 A35 2.10656 0.00000 0.00002 -0.00005 -0.00002 2.10654 A36 2.08907 0.00000 -0.00001 0.00002 0.00001 2.08908 A37 2.11123 0.00001 -0.00004 0.00008 0.00004 2.11127 A38 2.08288 -0.00001 0.00005 -0.00010 -0.00005 2.08283 A39 2.09841 0.00001 -0.00003 0.00007 0.00003 2.09845 A40 2.10737 0.00000 0.00002 -0.00004 -0.00002 2.10734 A41 2.07741 0.00000 0.00001 -0.00002 -0.00001 2.07740 A42 2.09769 0.00000 0.00001 0.00000 0.00000 2.09769 A43 2.08834 0.00000 -0.00002 0.00001 -0.00001 2.08834 A44 2.09715 0.00000 0.00001 -0.00001 0.00001 2.09716 A45 2.09142 0.00000 0.00000 -0.00002 -0.00002 2.09140 A46 2.09597 0.00000 0.00000 0.00001 0.00001 2.09598 A47 2.09579 0.00000 0.00000 0.00001 0.00001 2.09580 A48 3.19254 0.00001 0.00015 -0.00003 0.00012 3.19265 A49 3.14161 0.00000 0.00001 -0.00001 0.00000 3.14161 A50 3.14145 0.00000 -0.00005 0.00005 0.00000 3.14146 D1 -3.14148 0.00000 -0.00017 0.00044 0.00027 -3.14122 D2 -0.00014 0.00000 -0.00011 0.00051 0.00040 0.00026 D3 0.00022 0.00000 -0.00023 0.00036 0.00013 0.00035 D4 3.14157 0.00000 -0.00017 0.00044 0.00027 -3.14135 D5 -3.14157 0.00000 0.00007 -0.00039 -0.00032 3.14129 D6 0.00016 0.00000 0.00011 -0.00044 -0.00032 -0.00016 D7 -0.00016 0.00000 0.00017 -0.00027 -0.00010 -0.00026 D8 3.14157 0.00000 0.00022 -0.00032 -0.00010 3.14147 D9 -0.00026 0.00000 0.00027 -0.00043 -0.00016 -0.00041 D10 3.14154 0.00000 0.00022 -0.00049 -0.00027 3.14127 D11 0.00049 0.00000 -0.00043 0.00070 0.00028 0.00076 D12 -3.14134 0.00000 -0.00037 0.00078 0.00041 -3.14093 D13 0.00012 0.00000 -0.00013 0.00020 0.00007 0.00020 D14 -0.00007 0.00000 -0.00019 0.00068 0.00050 0.00042 D15 3.14139 0.00000 -0.00022 0.00079 0.00057 -3.14122 D16 3.14094 0.00001 0.00154 -0.00304 -0.00150 3.13943 D17 -0.00030 0.00000 -0.00009 0.00051 0.00042 0.00012 D18 3.14124 0.00000 -0.00010 0.00060 0.00050 -3.14145 D19 -0.00084 0.00001 0.00049 -0.00050 -0.00001 -0.00085 D20 3.14148 0.00000 -0.00012 -0.00032 -0.00044 3.14104 D21 0.00024 -0.00001 -0.00022 0.00002 -0.00020 0.00004 D22 3.14146 0.00000 0.00009 0.00031 0.00040 -3.14133 D23 -3.14134 -0.00001 -0.00027 0.00006 -0.00020 -3.14154 D24 -0.00012 0.00000 0.00004 0.00035 0.00040 0.00027 D25 -0.00007 0.00000 0.00008 -0.00002 0.00006 -0.00001 D26 3.14158 0.00000 0.00010 -0.00035 -0.00025 3.14133 D27 3.14151 0.00000 0.00013 -0.00007 0.00006 3.14157 D28 -0.00002 0.00000 0.00014 -0.00039 -0.00025 -0.00027 D29 0.00007 0.00000 -0.00005 0.00005 0.00000 0.00007 D30 3.14154 0.00000 0.00010 -0.00022 -0.00012 3.14141 D31 -3.14115 -0.00001 -0.00036 -0.00023 -0.00060 3.14144 D32 0.00032 -0.00001 -0.00021 -0.00051 -0.00072 -0.00040 D33 -3.14141 0.00000 -0.00016 0.00007 -0.00009 -3.14149 D34 -0.00055 0.00001 0.00046 -0.00012 0.00035 -0.00021 D35 0.00032 0.00000 -0.00031 0.00034 0.00003 0.00035 D36 3.14117 0.00001 0.00031 0.00016 0.00047 -3.14155 D37 -3.14159 -0.00001 0.00000 -0.00007 -0.00006 3.14153 D38 -0.00054 0.00001 0.00030 0.00043 0.00072 0.00018 D39 0.00072 -0.00002 -0.00060 0.00011 -0.00049 0.00023 D40 -3.14141 0.00000 -0.00031 0.00061 0.00030 -3.14111 D41 -0.00041 0.00001 0.00033 -0.00004 0.00029 -0.00012 D42 3.14112 0.00001 0.00031 0.00028 0.00059 -3.14147 D43 -3.14146 0.00000 0.00003 -0.00053 -0.00050 3.14122 D44 0.00007 0.00000 0.00002 -0.00021 -0.00019 -0.00012 D45 -0.00124 0.00003 0.00099 0.00053 0.00152 0.00027 D46 3.14094 0.00002 0.00053 0.00021 0.00074 -3.14151 D47 -3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14157 D48 0.00063 -0.00002 -0.00047 -0.00037 -0.00084 -0.00021 D49 0.00062 -0.00002 -0.00052 -0.00024 -0.00076 -0.00014 D50 -3.14085 -0.00002 -0.00058 -0.00037 -0.00096 3.14138 D51 3.14093 0.00002 0.00049 0.00034 0.00083 -3.14143 D52 -0.00054 0.00001 0.00042 0.00021 0.00063 0.00009 D53 -3.14104 -0.00002 -0.00049 -0.00016 -0.00065 3.14149 D54 0.00060 -0.00002 -0.00048 -0.00025 -0.00073 -0.00012 D55 -0.00005 0.00000 -0.00003 0.00017 0.00014 0.00009 D56 -3.14159 0.00000 -0.00002 0.00008 0.00006 -3.14152 D57 -3.14089 -0.00002 -0.00048 -0.00040 -0.00089 3.14141 D58 -0.00022 0.00001 0.00024 -0.00005 0.00020 -0.00002 D59 0.00064 -0.00002 -0.00049 -0.00032 -0.00081 -0.00016 D60 3.14132 0.00001 0.00024 0.00004 0.00027 3.14159 D61 -0.00126 0.00003 0.00096 0.00060 0.00157 0.00030 D62 3.14138 0.00001 0.00017 0.00012 0.00029 -3.14151 D63 3.14123 0.00001 0.00025 0.00025 0.00050 -3.14145 D64 0.00069 -0.00002 -0.00054 -0.00023 -0.00077 -0.00008 D65 0.00063 -0.00002 -0.00046 -0.00032 -0.00078 -0.00015 D66 -3.14109 -0.00001 -0.00039 -0.00019 -0.00058 3.14152 D67 3.14116 0.00001 0.00034 0.00017 0.00050 -3.14152 D68 -0.00055 0.00001 0.00040 0.00030 0.00070 0.00015 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008257 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-1.923055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 06:08:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422672 0.145812 0.023618 2 6 0 -0.581211 0.994920 0.013943 3 7 0 -1.439263 1.799305 0.004813 4 6 0 0.226756 -1.160847 0.037682 5 16 0 1.634666 -2.207270 0.050265 6 16 0 -1.291104 -2.038763 0.046114 7 80 0 3.270777 -0.365926 0.030578 8 80 0 -3.186799 -0.430329 0.025443 9 6 0 -7.394875 2.106714 -0.010489 10 6 0 -7.434837 0.711222 0.002369 11 6 0 -6.246909 -0.025285 0.012726 12 6 0 -5.011107 0.636684 0.010306 13 6 0 -4.972219 2.037672 -0.002773 14 6 0 -6.164792 2.767158 -0.013046 15 6 0 5.253861 3.540728 -0.011018 16 6 0 4.305740 2.513818 -0.000340 17 6 0 4.717584 1.173110 0.014400 18 6 0 6.088133 0.875248 0.018142 19 6 0 7.032198 1.905654 0.007076 20 6 0 6.616663 3.238329 -0.007410 21 1 0 -8.319869 2.677409 -0.018480 22 1 0 -8.389908 0.191839 0.004167 23 1 0 -6.297454 -1.110538 0.022836 24 1 0 -4.018973 2.558104 -0.005184 25 1 0 -6.128910 3.853661 -0.023290 26 1 0 4.924093 4.576400 -0.022433 27 1 0 3.249599 2.769706 -0.003447 28 1 0 6.432572 -0.155340 0.029482 29 1 0 8.092050 1.664068 0.010020 30 1 0 7.352267 4.038176 -0.015927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314860 0.000000 3 N 2.490219 1.176168 0.000000 4 C 1.321339 2.302326 3.396939 0.000000 5 S 2.647005 3.894284 5.050123 1.754243 0.000000 6 S 2.776670 3.115801 3.841148 1.753484 2.930621 7 Hg 2.893723 4.085338 5.183953 3.146111 2.463289 8 Hg 3.655164 2.969943 2.832945 3.490869 5.138547 9 C 8.059797 6.903818 5.963560 8.292679 10.007335 10 C 7.877854 6.859505 6.093508 7.887071 9.527632 11 C 6.671784 5.756819 5.142242 6.572554 8.178123 12 C 5.455921 4.444359 3.756299 5.537786 7.228828 13 C 5.717051 4.513154 3.540996 6.104220 7.853233 14 C 7.089956 5.858151 4.823659 7.502245 9.250972 15 C 5.904832 6.366303 6.915975 6.883237 6.792776 16 C 4.548213 5.117571 5.789267 5.490238 5.424561 17 C 4.416073 5.301790 6.188617 5.061169 4.575220 18 C 5.712229 6.670418 7.583914 6.204982 5.416301 19 C 6.839821 7.667690 8.472129 7.464476 6.786115 20 C 6.923161 7.539411 8.183452 7.757944 7.380933 21 H 9.101800 7.919510 6.936450 9.369106 11.088623 22 H 8.812721 7.849891 7.134102 8.722258 10.307761 23 H 6.836556 6.091672 5.662996 6.524420 8.007627 24 H 5.054521 3.776522 2.689011 5.644346 7.394288 25 H 7.528184 6.241053 5.119956 8.095893 9.849538 26 H 6.316250 6.567852 6.943003 7.415159 7.539482 27 H 3.857081 4.221999 4.788233 4.958681 5.232703 28 H 6.017444 7.107495 8.110921 6.286753 5.218309 29 H 7.818226 8.699036 9.532274 8.357258 7.529056 30 H 7.948041 8.497197 9.072154 8.820749 8.467640 6 7 8 9 10 6 S 0.000000 7 Hg 4.858948 0.000000 8 Hg 2.486192 6.457900 0.000000 9 C 7.378631 10.948596 4.913835 0.000000 10 C 6.731254 10.759703 4.398806 1.396123 0.000000 11 C 5.349319 9.523797 3.086826 2.421525 1.397756 12 C 4.582327 8.342376 2.113491 2.800673 2.424889 13 C 5.492752 8.586348 3.046235 2.423652 2.797139 14 C 6.844941 9.942237 4.369651 1.396172 2.416635 15 C 8.600613 4.381358 9.328203 12.729765 13.000359 16 C 7.214763 3.060233 8.050267 11.707699 11.878152 17 C 6.813330 2.112379 8.065384 12.148411 12.161202 18 C 7.933812 3.078662 9.366373 13.539159 13.523973 19 C 9.210716 4.394191 10.482608 14.428485 14.516260 20 C 9.507015 4.918033 10.467474 14.057160 14.276940 21 H 8.464631 11.983629 6.000697 1.086908 2.156295 22 H 7.441127 11.674047 5.240218 2.158021 1.087163 23 H 5.091727 9.597163 3.184158 3.399434 2.147759 24 H 5.345567 7.854405 3.102286 3.405950 3.883189 25 H 7.624293 10.303491 5.197207 2.157465 3.403091 26 H 9.077100 5.211799 9.531851 12.564094 12.949261 27 H 6.613759 3.135888 7.188066 10.665104 10.880927 28 H 7.950014 3.168800 9.623302 14.011309 13.894484 29 H 10.087409 5.231249 11.471668 15.493263 15.556098 30 H 10.566025 6.004735 11.447321 14.873089 15.156761 11 12 13 14 15 11 C 0.000000 12 C 1.401933 0.000000 13 C 2.425051 1.401589 0.000000 14 C 2.793769 2.422902 1.398029 0.000000 15 C 12.040961 10.667872 10.335954 11.444826 0.000000 16 C 10.853830 9.504071 9.290169 10.473604 1.397710 17 C 11.029790 9.743469 9.728312 10.998539 2.427726 18 C 12.367872 11.101806 11.121288 12.398164 2.793142 19 C 13.418765 12.109975 12.005147 13.225095 2.415839 20 C 13.271137 11.915280 11.650913 12.790138 1.395954 21 H 3.406272 3.887582 3.408265 2.156951 13.601158 22 H 2.153987 3.407965 3.884295 3.403485 14.048762 23 H 1.086476 2.169707 3.415864 3.880130 12.452642 24 H 3.411440 2.162504 1.086063 2.155993 9.324754 25 H 3.880908 3.405812 2.153176 1.087143 11.387078 26 H 12.081723 10.687872 10.216775 11.235515 1.086966 27 H 9.899289 8.531661 8.254342 9.414397 2.147463 28 H 12.680160 11.471070 11.613768 12.931991 3.879680 29 H 14.438133 13.143372 13.069616 14.299472 3.402589 30 H 14.193313 12.822786 12.485797 13.576685 2.156568 16 17 18 19 20 16 C 0.000000 17 C 1.402616 0.000000 18 C 2.421193 1.402547 0.000000 19 C 2.793473 2.427779 1.397540 0.000000 20 C 2.421845 2.805727 2.421600 1.396031 0.000000 21 H 12.626681 13.123992 14.520318 15.371474 14.947064 22 H 12.906242 13.144176 14.494168 15.517040 15.312688 23 H 11.205543 11.249274 12.543768 13.666648 13.626737 24 H 8.324832 8.845678 10.246274 11.070421 10.657367 25 H 10.520343 11.172878 12.574927 13.304526 12.760427 26 H 2.153391 3.409748 3.880098 3.402626 2.157650 27 H 1.086702 2.168967 3.412727 3.880045 3.399521 28 H 3.413020 2.169375 1.086682 2.146566 3.398859 29 H 3.880506 3.409997 2.153599 1.087041 2.157631 30 H 3.406646 3.892438 3.406363 2.156531 1.086711 21 22 23 24 25 21 H 0.000000 22 H 2.486659 0.000000 23 H 4.294229 2.464731 0.000000 24 H 4.302571 4.970349 4.318702 0.000000 25 H 2.486744 4.303697 4.967273 2.476011 0.000000 26 H 13.379413 14.017407 12.580398 9.168001 11.076606 27 H 11.569846 11.921560 10.305494 7.271652 9.440963 28 H 15.022026 14.826567 12.765814 10.798091 13.185814 29 H 16.443198 16.547581 14.654570 12.143987 14.388576 30 H 15.731101 16.205270 14.588544 11.467163 13.482441 26 27 28 29 30 26 H 0.000000 27 H 2.463418 0.000000 28 H 4.966645 4.322996 0.000000 29 H 4.303335 4.967086 2.462618 0.000000 30 H 2.487119 4.294305 4.293422 2.486834 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488504 0.025912 -0.001495 2 6 0 0.485608 0.909067 -0.002520 3 7 0 1.315514 1.742511 -0.003428 4 6 0 -0.247805 -1.273319 -0.000909 5 16 0 -1.618926 -2.367574 -0.000129 6 16 0 1.299326 -2.098603 -0.000944 7 80 0 -3.317343 -0.583429 0.000331 8 80 0 3.138634 -0.425853 -0.000534 9 6 0 7.257050 2.254524 0.002168 10 6 0 7.344942 0.861173 0.005133 11 6 0 6.183023 0.084214 0.004387 12 6 0 4.925201 0.703315 0.000571 13 6 0 4.838194 2.102199 -0.002236 14 6 0 6.004997 2.872299 -0.001500 15 6 0 -5.433496 3.253001 -0.000416 16 6 0 -4.450648 2.259219 -0.000408 17 6 0 -4.816180 0.905071 0.000523 18 6 0 -6.175683 0.560271 0.001596 19 6 0 -7.154598 1.557689 0.001932 20 6 0 -6.785101 2.903934 0.000835 21 1 0 8.161888 2.856718 0.002707 22 1 0 8.317298 0.374926 0.008243 23 1 0 6.270830 -0.998706 0.006561 24 1 0 3.867626 2.589563 -0.004748 25 1 0 5.931800 3.956974 -0.003570 26 1 0 -5.139510 4.299455 -0.001118 27 1 0 -3.403924 2.551263 -0.001312 28 1 0 -6.484506 -0.481606 0.002330 29 1 0 -8.205522 1.279812 0.002839 30 1 0 -7.547755 3.678079 0.001026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4495756 0.0502780 0.0452208 Leave Link 202 at Sun Feb 17 06:08:05 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9816652305 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 06:08:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 06:08:14 2008, MaxMem= 222822400 cpu: 4.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 06:08:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 06:08:20 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94549944498 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94549944498 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 3.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=3.49D-04 OVMax= 8.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -1752.94550690311 Delta-E= -0.000007458137 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94550690311 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-01 0.109D+01 Coeff: -0.852D-01 0.109D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=5.09D-05 DE=-7.46D-06 OVMax= 1.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.09D+00 E= -1752.94550702007 Delta-E= -0.000000116960 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94550702007 IErMin= 3 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.307D+00 0.721D+00 Coeff: -0.275D-01 0.307D+00 0.721D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.09D-05 DE=-1.17D-07 OVMax= 2.93D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.10D+00 8.54D-01 E= -1752.94550702292 Delta-E= -0.000000002850 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94550702292 IErMin= 3 ErrMin= 3.79D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-02 0.783D-01 0.433D+00 0.497D+00 Coeff: -0.828D-02 0.783D-01 0.433D+00 0.497D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.43D-05 DE=-2.85D-09 OVMax= 2.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.10D+00 9.25D-01 6.53D-01 E= -1752.94550702616 Delta-E= -0.000000003232 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550702616 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-03-0.204D-01 0.881D-01 0.269D+00 0.662D+00 Coeff: 0.876D-03-0.204D-01 0.881D-01 0.269D+00 0.662D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=3.78D-06 DE=-3.23D-09 OVMax= 6.55D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.10D+00 9.42D-01 6.95D-01 6.22D-01 E= -1752.94550702637 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94550702637 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 7.78D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.185D-01 0.331D-01 0.153D+00 0.450D+00 0.381D+00 Coeff: 0.107D-02-0.185D-01 0.331D-01 0.153D+00 0.450D+00 0.381D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.15D-06 DE=-2.17D-10 OVMax= 2.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.10D+00 9.43D-01 6.98D-01 6.65D-01 CP: 4.21D-01 E= -1752.94550702651 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94550702651 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 7.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-03-0.103D-01 0.121D-01 0.739D-01 0.235D+00 0.268D+00 Coeff-Com: 0.421D+00 Coeff: 0.631D-03-0.103D-01 0.121D-01 0.739D-01 0.235D+00 0.268D+00 Coeff: 0.421D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=4.91D-07 DE=-1.38D-10 OVMax= 7.61D-07 SCF Done: E(RB+HF-LYP) = -1752.94550703 A.U. after 7 cycles Convg = 0.8437D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026585249D+03 PE=-7.782814463404D+03 EE= 2.619860705898D+03 Leave Link 502 at Sun Feb 17 06:15:25 2008, MaxMem= 222822400 cpu: 423.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 06:15:34 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 06:15:36 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 06:20:14 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole =-6.76209743D-01 2.50421553D-01 1.73841126D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024160 0.000037085 0.000004802 2 6 0.000060400 -0.000048798 -0.000005991 3 7 -0.000020575 0.000015761 0.000000553 4 6 -0.000004686 -0.000004101 0.000006293 5 16 0.000005677 0.000001854 -0.000010037 6 16 -0.000007187 0.000000045 0.000000737 7 80 -0.000009594 0.000000290 0.000011020 8 80 0.000003035 -0.000005169 -0.000006381 9 6 -0.000010808 -0.000013687 0.000007155 10 6 -0.000008106 0.000011457 -0.000015683 11 6 -0.000003833 -0.000007486 0.000027905 12 6 0.000008777 0.000003347 -0.000010100 13 6 0.000020024 -0.000003641 -0.000006062 14 6 -0.000003161 0.000006342 -0.000012880 15 6 0.000000078 0.000004337 -0.000025299 16 6 -0.000009472 0.000003343 0.000019244 17 6 0.000005996 -0.000001564 -0.000002690 18 6 0.000002823 -0.000002639 -0.000017509 19 6 0.000003007 0.000002456 0.000024861 20 6 0.000001074 0.000004724 -0.000005884 21 1 -0.000002932 -0.000002279 -0.000004214 22 1 -0.000001498 -0.000002449 0.000009570 23 1 -0.000000185 -0.000001720 -0.000008111 24 1 -0.000003245 -0.000004413 0.000009020 25 1 0.000000112 -0.000000025 0.000007493 26 1 -0.000002547 0.000001883 0.000006776 27 1 -0.000000978 0.000001994 -0.000003785 28 1 0.000001084 0.000000560 -0.000000194 29 1 0.000000797 0.000000045 -0.000002967 30 1 0.000000083 0.000002448 0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060400 RMS 0.000012665 Leave Link 716 at Sun Feb 17 06:20:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051501 RMS 0.000006534 Search for a local minimum. Step number 24 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 23 22 24 Trust test= 2.18D-01 RLast= 5.66D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00218 0.00221 0.00297 0.00305 0.00465 Eigenvalues --- 0.00480 0.00482 0.00483 0.00487 0.00514 Eigenvalues --- 0.00538 0.00563 0.00608 0.00621 0.00664 Eigenvalues --- 0.00726 0.00767 0.00915 0.01685 0.02136 Eigenvalues --- 0.02407 0.02541 0.02647 0.02789 0.02976 Eigenvalues --- 0.03743 0.07565 0.09868 0.10048 0.12094 Eigenvalues --- 0.14268 0.14967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16080 0.16115 0.17199 0.19113 0.21213 Eigenvalues --- 0.21959 0.22000 0.22002 0.22069 0.22464 Eigenvalues --- 0.23468 0.23618 0.24202 0.25017 0.25043 Eigenvalues --- 0.25084 0.25169 0.26531 0.28863 0.28898 Eigenvalues --- 0.29180 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29393 0.29487 0.29651 0.29750 0.29792 Eigenvalues --- 0.29817 0.30195 0.30222 0.30351 0.30362 Eigenvalues --- 0.31176 0.31676 0.32059 0.32240 0.36244 Eigenvalues --- 0.47785 0.58819 0.71758 1.268501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68188296D-08. Quartic linear search produced a step of -0.36573. Iteration 1 RMS(Cart)= 0.00205617 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48473 -0.00005 -0.00009 0.00000 -0.00009 2.48464 R2 2.49697 0.00001 0.00001 0.00000 0.00001 2.49698 R3 5.46834 -0.00001 -0.00061 0.00029 -0.00032 5.46802 R4 2.22264 0.00003 0.00002 -0.00001 0.00001 2.22265 R5 3.31504 0.00000 -0.00003 0.00004 0.00001 3.31505 R6 3.31360 0.00001 0.00007 -0.00005 0.00002 3.31362 R7 4.65494 0.00000 0.00003 0.00001 0.00004 4.65499 R8 4.69822 0.00000 0.00005 -0.00002 0.00002 4.69824 R9 3.99182 0.00000 0.00009 -0.00008 0.00001 3.99183 R10 3.99392 0.00000 0.00005 -0.00004 0.00001 3.99393 R11 2.63829 -0.00001 -0.00001 0.00000 -0.00001 2.63828 R12 2.63838 0.00001 0.00002 0.00001 0.00003 2.63841 R13 2.05396 0.00000 0.00001 -0.00001 0.00000 2.05396 R14 2.64138 0.00001 0.00002 0.00001 0.00002 2.64140 R15 2.05444 0.00000 0.00001 -0.00001 0.00000 2.05444 R16 2.64927 0.00001 0.00002 0.00000 0.00003 2.64930 R17 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R18 2.64862 0.00000 -0.00001 0.00001 0.00000 2.64862 R19 2.64189 0.00002 0.00003 0.00000 0.00003 2.64193 R20 2.05236 0.00000 -0.00001 0.00001 -0.00001 2.05235 R21 2.05440 0.00000 0.00001 -0.00001 0.00000 2.05441 R22 2.64129 0.00000 0.00001 0.00000 0.00001 2.64130 R23 2.63797 0.00000 0.00000 0.00001 0.00001 2.63798 R24 2.05407 0.00000 0.00001 -0.00001 0.00000 2.05407 R25 2.65056 0.00001 0.00000 0.00001 0.00001 2.65057 R26 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R27 2.65043 0.00001 0.00000 0.00001 0.00001 2.65044 R28 2.64097 0.00000 0.00001 0.00000 0.00001 2.64098 R29 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R30 2.63812 0.00001 0.00001 0.00001 0.00001 2.63813 R31 2.05421 0.00000 0.00001 -0.00001 0.00000 2.05421 R32 2.05359 0.00000 0.00001 0.00000 0.00000 2.05359 A1 2.12407 0.00000 0.00008 -0.00006 0.00002 2.12410 A2 2.61729 0.00000 -0.00017 0.00007 -0.00009 2.61720 A3 1.54182 0.00001 0.00009 -0.00001 0.00007 1.54189 A4 2.06118 -0.00001 -0.00002 -0.00002 -0.00004 2.06114 A5 2.24401 0.00000 -0.00006 0.00005 -0.00001 2.24401 A6 1.97800 0.00000 0.00007 -0.00003 0.00005 1.97804 A7 1.65802 0.00000 -0.00014 0.00008 -0.00006 1.65795 A8 1.91355 0.00001 0.00003 -0.00003 0.00000 1.91356 A9 1.02217 0.00000 0.00007 -0.00004 0.00003 1.02220 A10 2.14749 0.00000 -0.00005 -0.00002 -0.00007 2.14742 A11 2.96722 0.00001 0.00021 -0.00019 0.00002 2.96724 A12 2.09216 0.00000 0.00000 -0.00001 0.00000 2.09215 A13 2.09501 0.00000 -0.00001 0.00000 0.00000 2.09501 A14 2.09602 0.00000 0.00001 0.00000 0.00001 2.09602 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09480 0.00000 -0.00002 0.00002 0.00001 2.09481 A19 2.07929 0.00000 0.00001 -0.00001 0.00000 2.07928 A20 2.10909 0.00000 0.00001 -0.00001 0.00000 2.10909 A21 2.12056 0.00001 -0.00001 0.00003 0.00002 2.12058 A22 2.07232 -0.00001 -0.00002 0.00000 -0.00002 2.07230 A23 2.09031 0.00000 0.00003 -0.00003 0.00000 2.09030 A24 2.09206 0.00000 -0.00003 0.00002 -0.00001 2.09205 A25 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A26 2.09285 0.00000 0.00003 -0.00002 0.00001 2.09287 A27 2.09985 0.00000 0.00001 -0.00001 0.00001 2.09986 A28 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A29 2.08679 0.00000 -0.00002 0.00001 -0.00001 2.08679 A30 2.09792 0.00000 0.00001 -0.00001 0.00000 2.09792 A31 2.08785 0.00000 -0.00001 0.00001 0.00000 2.08785 A32 2.09741 0.00000 0.00000 0.00000 0.00000 2.09742 A33 2.09807 0.00000 -0.00003 0.00003 0.00000 2.09807 A34 2.07857 0.00000 0.00001 -0.00001 0.00000 2.07857 A35 2.10654 0.00000 0.00002 -0.00002 0.00001 2.10654 A36 2.08908 -0.00001 -0.00001 -0.00002 -0.00003 2.08905 A37 2.11127 0.00001 -0.00004 0.00006 0.00002 2.11129 A38 2.08283 0.00000 0.00005 -0.00004 0.00001 2.08284 A39 2.09845 0.00000 -0.00003 0.00003 -0.00001 2.09844 A40 2.10734 0.00000 0.00002 -0.00002 0.00000 2.10734 A41 2.07740 0.00000 0.00001 -0.00001 0.00000 2.07740 A42 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A43 2.08834 0.00000 -0.00001 0.00000 0.00000 2.08833 A44 2.09716 0.00000 0.00001 0.00000 0.00000 2.09717 A45 2.09140 0.00000 0.00001 -0.00001 0.00000 2.09140 A46 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A47 2.09580 0.00000 -0.00001 0.00000 0.00000 2.09580 A48 3.19265 -0.00001 0.00005 -0.00010 -0.00005 3.19260 A49 3.14161 0.00000 0.00001 0.00000 0.00000 3.14161 A50 3.14146 0.00001 -0.00003 0.00007 0.00004 3.14149 D1 -3.14122 0.00000 -0.00020 -0.00012 -0.00032 -3.14154 D2 0.00026 0.00000 -0.00021 -0.00002 -0.00024 0.00003 D3 0.00035 0.00000 -0.00019 -0.00016 -0.00035 0.00000 D4 -3.14135 0.00000 -0.00020 -0.00006 -0.00026 3.14157 D5 3.14129 0.00000 0.00016 0.00005 0.00021 3.14151 D6 -0.00016 0.00000 0.00019 -0.00001 0.00018 0.00001 D7 -0.00026 0.00000 0.00014 0.00012 0.00026 0.00000 D8 3.14147 0.00000 0.00017 0.00005 0.00022 -3.14149 D9 -0.00041 0.00000 0.00023 0.00019 0.00041 0.00000 D10 3.14127 0.00000 0.00024 0.00010 0.00034 -3.14157 D11 0.00076 0.00000 -0.00036 -0.00028 -0.00064 0.00012 D12 -3.14093 0.00000 -0.00038 -0.00018 -0.00056 -3.14149 D13 0.00020 0.00000 -0.00011 -0.00009 -0.00020 0.00000 D14 0.00042 -0.00001 -0.00030 -0.00004 -0.00033 0.00009 D15 -3.14122 0.00000 -0.00034 0.00003 -0.00031 -3.14154 D16 3.13943 0.00001 0.00150 0.00013 0.00163 3.14106 D17 0.00012 0.00000 -0.00021 0.00010 -0.00011 0.00001 D18 -3.14145 0.00000 -0.00025 0.00014 -0.00011 -3.14156 D19 -0.00085 0.00001 0.00031 0.00071 0.00102 0.00016 D20 3.14104 0.00000 0.00009 0.00051 0.00060 -3.14155 D21 0.00004 0.00000 -0.00006 0.00006 0.00000 0.00004 D22 -3.14133 0.00000 -0.00009 -0.00015 -0.00024 -3.14156 D23 -3.14154 0.00000 -0.00009 0.00001 -0.00008 3.14157 D24 0.00027 0.00000 -0.00012 -0.00020 -0.00032 -0.00004 D25 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 D26 3.14133 0.00001 0.00015 0.00022 0.00038 -3.14148 D27 3.14157 0.00000 0.00006 0.00002 0.00008 -3.14154 D28 -0.00027 0.00000 0.00018 0.00027 0.00045 0.00018 D29 0.00007 0.00000 -0.00003 -0.00016 -0.00019 -0.00012 D30 3.14141 0.00000 0.00010 0.00013 0.00023 -3.14154 D31 3.14144 0.00000 -0.00001 0.00005 0.00004 3.14148 D32 -0.00040 0.00001 0.00013 0.00034 0.00047 0.00007 D33 -3.14149 0.00000 -0.00006 0.00003 -0.00004 -3.14153 D34 -0.00021 0.00000 0.00016 0.00022 0.00038 0.00018 D35 0.00035 -0.00001 -0.00020 -0.00027 -0.00047 -0.00012 D36 -3.14155 0.00000 0.00002 -0.00007 -0.00005 3.14159 D37 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D38 0.00018 0.00000 -0.00008 0.00001 -0.00007 0.00011 D39 0.00023 0.00000 -0.00019 -0.00019 -0.00038 -0.00015 D40 -3.14111 -0.00001 -0.00030 -0.00018 -0.00048 3.14159 D41 -0.00012 0.00000 0.00010 0.00009 0.00019 0.00007 D42 -3.14147 0.00000 -0.00002 -0.00016 -0.00018 3.14153 D43 3.14122 0.00001 0.00020 0.00009 0.00029 3.14151 D44 -0.00012 0.00000 0.00008 -0.00017 -0.00008 -0.00021 D45 0.00027 -0.00001 0.00005 -0.00035 -0.00029 -0.00002 D46 -3.14151 0.00000 0.00006 -0.00013 -0.00007 -3.14158 D47 3.14157 0.00000 0.00002 0.00000 0.00001 3.14158 D48 -0.00021 0.00001 0.00002 0.00021 0.00023 0.00002 D49 -0.00014 0.00000 -0.00004 0.00020 0.00016 0.00002 D50 3.14138 0.00001 -0.00001 0.00025 0.00024 -3.14156 D51 -3.14143 0.00000 0.00000 -0.00015 -0.00015 -3.14158 D52 0.00009 0.00000 0.00003 -0.00010 -0.00007 0.00002 D53 3.14149 0.00000 -0.00006 0.00018 0.00012 -3.14157 D54 -0.00012 0.00000 -0.00003 0.00015 0.00012 0.00000 D55 0.00009 0.00000 -0.00007 -0.00004 -0.00010 -0.00001 D56 -3.14152 0.00000 -0.00003 -0.00007 -0.00010 3.14156 D57 3.14141 0.00001 0.00003 0.00016 0.00018 3.14159 D58 -0.00002 0.00000 0.00008 -0.00005 0.00003 0.00001 D59 -0.00016 0.00000 -0.00001 0.00019 0.00018 0.00002 D60 3.14159 0.00000 0.00004 -0.00002 0.00003 -3.14157 D61 0.00030 -0.00001 0.00002 -0.00034 -0.00032 -0.00001 D62 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14156 D63 -3.14145 0.00000 -0.00003 -0.00013 -0.00017 3.14157 D64 -0.00008 0.00000 -0.00005 0.00009 0.00004 -0.00004 D65 -0.00015 0.00000 0.00000 0.00014 0.00015 -0.00001 D66 3.14152 0.00000 -0.00003 0.00009 0.00006 3.14158 D67 -3.14152 0.00000 0.00002 -0.00008 -0.00006 -3.14158 D68 0.00015 0.00000 -0.00001 -0.00013 -0.00014 0.00001 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.011077 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-5.157086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 06:20:19 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422815 0.145473 0.021322 2 6 0 -0.580972 0.994616 0.011037 3 7 0 -1.439014 1.799013 0.001374 4 6 0 0.226834 -1.161179 0.035467 5 16 0 1.634737 -2.207614 0.048386 6 16 0 -1.291080 -2.039019 0.043596 7 80 0 3.270764 -0.366152 0.029831 8 80 0 -3.186704 -0.430473 0.023776 9 6 0 -7.394616 2.106939 -0.009197 10 6 0 -7.434703 0.711478 0.005769 11 6 0 -6.246827 -0.025147 0.015372 12 6 0 -5.010945 0.636684 0.009836 13 6 0 -4.971926 2.037650 -0.005127 14 6 0 -6.164455 2.767252 -0.014624 15 6 0 5.253417 3.540730 -0.010635 16 6 0 4.305416 2.513695 -0.000418 17 6 0 4.717432 1.173035 0.014578 18 6 0 6.088019 0.875344 0.019193 19 6 0 7.031961 1.905879 0.008954 20 6 0 6.616261 3.238506 -0.005953 21 1 0 -8.319566 2.677716 -0.016668 22 1 0 -8.389828 0.192203 0.010028 23 1 0 -6.297473 -1.110380 0.026933 24 1 0 -4.018629 2.557967 -0.009502 25 1 0 -6.128474 3.853740 -0.026165 26 1 0 4.923518 4.576359 -0.022241 27 1 0 3.249245 2.769447 -0.004291 28 1 0 6.432582 -0.155201 0.030724 29 1 0 8.091842 1.664427 0.012677 30 1 0 7.351768 4.038449 -0.013886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314815 0.000000 3 N 2.490181 1.176174 0.000000 4 C 1.321343 2.302303 3.396903 0.000000 5 S 2.646981 3.894232 5.050071 1.754247 0.000000 6 S 2.776678 3.115808 3.841114 1.753492 2.930675 7 Hg 2.893552 4.085084 5.183701 3.146046 2.463313 8 Hg 3.655181 2.969996 2.832936 3.490890 5.138593 9 C 8.059808 6.903869 5.963566 8.292713 10.007392 10 C 7.877893 6.859579 6.093524 7.887134 9.527731 11 C 6.671826 5.756895 5.142258 6.572615 8.178221 12 C 5.455929 4.444409 3.756297 5.537807 7.228873 13 C 5.717015 4.513165 3.540968 6.104200 7.853224 14 C 7.089932 5.858172 4.823643 7.502243 9.250981 15 C 5.904532 6.365788 6.915371 6.883066 6.792774 16 C 4.547916 5.117082 5.788718 5.490065 5.424542 17 C 4.415843 5.301409 6.188203 5.061073 4.575253 18 C 5.712027 6.670063 7.583516 6.204932 5.416383 19 C 6.839590 7.667279 8.471653 7.464402 6.786192 20 C 6.922887 7.538932 8.182888 7.757816 7.380972 21 H 9.101808 7.919559 6.936456 9.369140 11.088680 22 H 8.812774 7.849974 7.134123 8.722337 10.307885 23 H 6.836627 6.091768 5.663024 6.524510 8.007767 24 H 5.054453 3.776502 2.688966 5.644291 7.394231 25 H 7.528139 6.241053 5.119931 8.095873 9.849518 26 H 6.315931 6.567298 6.942336 7.414952 7.539453 27 H 3.856761 4.221472 4.787646 4.958465 5.232642 28 H 6.017292 7.107209 8.110601 6.286758 5.218431 29 H 7.818010 8.698642 9.531814 8.357207 7.529155 30 H 7.947760 8.496700 9.071558 8.820615 8.467681 6 7 8 9 10 6 S 0.000000 7 Hg 4.858919 0.000000 8 Hg 2.486203 6.457791 0.000000 9 C 7.378679 10.948426 4.913865 0.000000 10 C 6.731328 10.759595 4.398849 1.396117 0.000000 11 C 5.349384 9.523709 3.086861 2.421531 1.397769 12 C 4.582349 8.342229 2.113498 2.800696 2.424915 13 C 5.492744 8.586118 3.046224 2.423684 2.797163 14 C 6.844955 9.942009 4.369659 1.396187 2.416641 15 C 8.600406 4.381355 9.327769 12.729041 12.999743 16 C 7.214563 3.060218 8.049881 11.707104 11.877644 17 C 6.813248 2.112387 8.065153 12.148022 12.160901 18 C 7.933802 3.078693 9.366198 13.538799 13.523722 19 C 9.210670 4.394220 10.482360 14.427989 14.515887 20 C 9.506880 4.918047 10.467111 14.056497 14.276400 21 H 8.464682 11.983448 6.000728 1.086910 2.156288 22 H 7.441216 11.673969 5.240268 2.158015 1.087165 23 H 5.091818 9.597137 3.184205 3.399437 2.147768 24 H 5.345524 7.854124 3.102253 3.405982 3.883210 25 H 7.624294 10.303218 5.197209 2.157479 3.403096 26 H 9.076828 5.211787 9.531327 12.563225 12.948503 27 H 6.613486 3.135859 7.187609 10.664460 10.880353 28 H 7.950088 3.168848 9.623227 14.011077 13.894364 29 H 10.087403 5.231285 11.471458 15.492794 15.555763 30 H 10.565877 6.004749 11.446924 14.872343 15.156149 11 12 13 14 15 11 C 0.000000 12 C 1.401947 0.000000 13 C 2.425061 1.401589 0.000000 14 C 2.793774 2.422912 1.398047 0.000000 15 C 12.040421 10.667287 10.335227 11.444041 0.000000 16 C 10.853377 9.503571 9.289549 10.472951 1.397716 17 C 11.029534 9.743152 9.727878 10.998084 2.427734 18 C 12.367672 11.101534 11.120878 12.397725 2.793158 19 C 13.418461 12.109601 12.004618 13.224520 2.415852 20 C 13.270678 11.914766 11.650242 12.789404 1.395960 21 H 3.406279 3.887606 3.408300 2.156971 13.600392 22 H 2.154001 3.407992 3.884322 3.403493 14.048173 23 H 1.086476 2.169719 3.415874 3.880135 12.452200 24 H 3.411446 2.162497 1.086059 2.156014 9.323982 25 H 3.880914 3.405820 2.153190 1.087145 11.386205 26 H 12.081054 10.687171 10.215926 11.234593 1.086967 27 H 9.898764 8.531097 8.253677 9.413706 2.147468 28 H 12.680085 11.470912 11.613470 12.931672 3.879697 29 H 14.437870 13.143032 13.069111 14.298916 3.402604 30 H 14.192796 12.822217 12.485059 13.575870 2.156575 16 17 18 19 20 16 C 0.000000 17 C 1.402622 0.000000 18 C 2.421208 1.402551 0.000000 19 C 2.793488 2.427784 1.397546 0.000000 20 C 2.421856 2.805734 2.421612 1.396038 0.000000 21 H 12.626058 13.123580 14.519929 15.370939 14.946354 22 H 12.905760 13.143908 14.493958 15.516709 15.312182 23 H 11.205174 11.249100 12.543666 13.666453 13.626386 24 H 8.324168 8.845189 10.245798 11.069828 10.656642 25 H 10.519622 11.172355 12.574403 13.303851 12.759592 26 H 2.153395 3.409757 3.880115 3.402641 2.157659 27 H 1.086702 2.168977 3.412743 3.880060 3.399531 28 H 3.413035 2.169381 1.086683 2.146574 3.398872 29 H 3.880522 3.410002 2.153602 1.087043 2.157641 30 H 3.406658 3.892446 3.406375 2.156537 1.086712 21 22 23 24 25 21 H 0.000000 22 H 2.486649 0.000000 23 H 4.294233 2.464743 0.000000 24 H 4.302610 4.970372 4.318707 0.000000 25 H 2.486766 4.303705 4.967279 2.476036 0.000000 26 H 13.378496 14.016670 12.579827 9.167118 11.075592 27 H 11.569181 11.921007 10.305040 7.270952 9.440222 28 H 15.021769 14.826495 12.765840 10.797718 13.185408 29 H 16.442686 16.547293 14.654424 12.143410 14.387912 30 H 15.730299 16.204691 14.588142 11.466376 13.481513 26 27 28 29 30 26 H 0.000000 27 H 2.463421 0.000000 28 H 4.966663 4.323012 0.000000 29 H 4.303353 4.967102 2.462623 0.000000 30 H 2.487130 4.294316 4.293436 2.486845 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488606 0.025725 -0.000085 2 6 0 0.485421 0.908907 -0.000214 3 7 0 1.315326 1.742358 -0.000315 4 6 0 -0.247858 -1.273501 -0.000096 5 16 0 -1.618985 -2.367755 0.000004 6 16 0 1.299315 -2.098723 -0.000233 7 80 0 -3.317301 -0.583481 0.000115 8 80 0 3.138567 -0.425894 -0.000133 9 6 0 7.256837 2.254763 0.000409 10 6 0 7.344835 0.861421 0.000722 11 6 0 6.182962 0.084370 0.000498 12 6 0 4.925075 0.703381 0.000108 13 6 0 4.837956 2.102260 -0.000270 14 6 0 6.004720 2.872452 -0.000078 15 6 0 -5.432985 3.253203 -0.000166 16 6 0 -4.450266 2.259286 -0.000135 17 6 0 -4.815987 0.905182 0.000037 18 6 0 -6.175540 0.560557 0.000179 19 6 0 -7.154324 1.558112 0.000128 20 6 0 -6.784644 2.904314 -0.000049 21 1 0 8.161635 2.857020 0.000609 22 1 0 8.317233 0.375244 0.001128 23 1 0 6.270856 -0.998545 0.000798 24 1 0 3.867348 2.589542 -0.000573 25 1 0 5.931439 3.957124 -0.000429 26 1 0 -5.138856 4.299618 -0.000289 27 1 0 -3.403503 2.551192 -0.000217 28 1 0 -6.484500 -0.481280 0.000338 29 1 0 -8.205286 1.280371 0.000206 30 1 0 -7.547196 3.678561 -0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4495099 0.0502810 0.0452225 Leave Link 202 at Sun Feb 17 06:20:21 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9917097546 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 06:20:23 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 06:20:30 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 06:20:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 06:20:35 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94549586086 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94549586086 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 4.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=4.93D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1752.94550689246 Delta-E= -0.000011031603 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94550689246 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-01 0.109D+01 Coeff: -0.851D-01 0.109D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=6.65D-05 DE=-1.10D-05 OVMax= 1.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.11D+00 E= -1752.94550706666 Delta-E= -0.000000174206 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94550706666 IErMin= 3 ErrMin= 5.44D-06 ErrMax= 5.44D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-01 0.330D+00 0.699D+00 Coeff: -0.293D-01 0.330D+00 0.699D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=3.76D-05 DE=-1.74D-07 OVMax= 3.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 1.13D+00 7.59D-01 E= -1752.94550706641 Delta-E= 0.000000000256 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.94550706666 IErMin= 3 ErrMin= 5.44D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.120D+00 0.506D+00 0.386D+00 Coeff: -0.119D-01 0.120D+00 0.506D+00 0.386D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=2.30D-05 DE= 2.56D-10 OVMax= 2.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.13D+00 8.38D-01 5.55D-01 E= -1752.94550707715 Delta-E= -0.000000010739 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550707715 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03-0.829D-02 0.135D+00 0.233D+00 0.641D+00 Coeff: -0.336D-03-0.829D-02 0.135D+00 0.233D+00 0.641D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=8.00D-06 DE=-1.07D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 1.00D+00 1.13D+00 8.71D-01 6.03D-01 6.73D-01 E= -1752.94550707794 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 8.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.94550707794 IErMin= 6 ErrMin= 8.39D-07 ErrMax= 8.39D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 8.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.200D-01 0.363D-01 0.120D+00 0.458D+00 0.405D+00 Coeff: 0.111D-02-0.200D-01 0.363D-01 0.120D+00 0.458D+00 0.405D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=3.18D-06 DE=-7.97D-10 OVMax= 4.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.13D+00 8.73D-01 6.16D-01 6.98D-01 CP: 3.87D-01 E= -1752.94550707792 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1752.94550707794 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.106D-01 0.114D-01 0.522D-01 0.216D+00 0.230D+00 Coeff-Com: 0.500D+00 Coeff: 0.634D-03-0.106D-01 0.114D-01 0.522D-01 0.216D+00 0.230D+00 Coeff: 0.500D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=7.55D-07 DE= 2.73D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.87D-09 CP: 1.00D+00 1.13D+00 8.71D-01 6.16D-01 7.12D-01 CP: 4.16D-01 4.27D-01 E= -1752.94550707818 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94550707818 IErMin= 8 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 7.96D-13 BMatP= 8.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.390D-02 0.254D-02 0.173D-01 0.764D-01 0.892D-01 Coeff-Com: 0.280D+00 0.538D+00 Coeff: 0.245D-03-0.390D-02 0.254D-02 0.173D-01 0.764D-01 0.892D-01 Coeff: 0.280D+00 0.538D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=1.72D-07 DE=-2.62D-10 OVMax= 3.72D-07 SCF Done: E(RB+HF-LYP) = -1752.94550708 A.U. after 8 cycles Convg = 0.4317D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026405938D+03 PE=-7.782834400689D+03 EE= 2.619870777919D+03 Leave Link 502 at Sun Feb 17 06:28:33 2008, MaxMem= 222822400 cpu: 476.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14750. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 06:28:42 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 06:28:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 06:33:22 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole =-6.76082700D-01 2.50532952D-01 2.00553709D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001732 0.000014023 0.000000750 2 6 0.000020127 -0.000019039 -0.000001223 3 7 -0.000014740 0.000012266 0.000000361 4 6 -0.000001729 -0.000008694 0.000001645 5 16 0.000002219 0.000002194 -0.000002347 6 16 -0.000001198 0.000002821 0.000000237 7 80 -0.000007267 -0.000000853 0.000003791 8 80 0.000003134 -0.000004237 -0.000003230 9 6 0.000000791 -0.000005064 -0.000005558 10 6 0.000001477 0.000002370 0.000004512 11 6 -0.000002838 0.000000313 -0.000016015 12 6 -0.000001371 -0.000001457 0.000015349 13 6 0.000003257 0.000000164 -0.000013093 14 6 -0.000000996 -0.000002678 0.000012498 15 6 0.000001435 -0.000000277 0.000001300 16 6 -0.000002173 0.000002231 -0.000002386 17 6 0.000005211 0.000000946 -0.000003401 18 6 0.000001515 0.000002990 -0.000000140 19 6 -0.000001885 0.000003671 0.000001883 20 6 -0.000001808 0.000000435 0.000000262 21 1 -0.000000902 -0.000001751 0.000002646 22 1 0.000000117 -0.000002721 0.000000923 23 1 0.000000242 -0.000001166 0.000003336 24 1 -0.000002261 -0.000001710 0.000003148 25 1 -0.000000044 -0.000001296 -0.000005410 26 1 -0.000001709 0.000001117 0.000000211 27 1 -0.000000389 0.000001430 0.000000943 28 1 0.000000664 0.000001303 0.000000856 29 1 -0.000000065 0.000000921 -0.000001120 30 1 -0.000000546 0.000001749 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020127 RMS 0.000005453 Leave Link 716 at Sun Feb 17 06:33:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019246 RMS 0.000002469 Search for a local minimum. Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 23 22 24 25 Trust test= 1.00D+00 RLast= 2.89D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00213 0.00219 0.00295 0.00298 0.00445 Eigenvalues --- 0.00480 0.00482 0.00483 0.00487 0.00504 Eigenvalues --- 0.00535 0.00565 0.00608 0.00622 0.00719 Eigenvalues --- 0.00754 0.00945 0.01202 0.01869 0.02138 Eigenvalues --- 0.02421 0.02552 0.02715 0.02790 0.02963 Eigenvalues --- 0.03737 0.07467 0.10007 0.10248 0.11977 Eigenvalues --- 0.14149 0.14874 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16044 0.16124 0.17198 0.18999 0.20889 Eigenvalues --- 0.21942 0.22000 0.22002 0.22068 0.22202 Eigenvalues --- 0.23458 0.23606 0.24142 0.24998 0.25027 Eigenvalues --- 0.25090 0.25170 0.26460 0.28863 0.28892 Eigenvalues --- 0.29180 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29391 0.29491 0.29638 0.29750 0.29792 Eigenvalues --- 0.29818 0.30192 0.30222 0.30291 0.30388 Eigenvalues --- 0.31194 0.31676 0.32059 0.32211 0.35554 Eigenvalues --- 0.47443 0.58592 0.72472 1.271711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96869592D-08. Quartic linear search produced a step of 0.00334. Iteration 1 RMS(Cart)= 0.00109342 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48464 -0.00001 0.00000 -0.00003 -0.00003 2.48461 R2 2.49698 0.00001 0.00000 0.00003 0.00003 2.49700 R3 5.46802 0.00000 0.00000 -0.00027 -0.00027 5.46775 R4 2.22265 0.00002 0.00000 0.00002 0.00002 2.22266 R5 3.31505 0.00000 0.00000 0.00001 0.00001 3.31505 R6 3.31362 0.00000 0.00000 -0.00001 -0.00001 3.31361 R7 4.65499 0.00000 0.00000 0.00003 0.00003 4.65502 R8 4.69824 0.00000 0.00000 -0.00002 -0.00002 4.69823 R9 3.99183 0.00000 0.00000 0.00000 0.00000 3.99183 R10 3.99393 0.00000 0.00000 0.00000 0.00000 3.99394 R11 2.63828 0.00000 0.00000 -0.00001 -0.00001 2.63827 R12 2.63841 0.00000 0.00000 0.00001 0.00001 2.63842 R13 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R14 2.64140 0.00000 0.00000 0.00001 0.00001 2.64141 R15 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R16 2.64930 0.00000 0.00000 0.00001 0.00001 2.64930 R17 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R18 2.64862 0.00000 0.00000 0.00000 0.00000 2.64862 R19 2.64193 0.00000 0.00000 0.00001 0.00001 2.64193 R20 2.05235 0.00000 0.00000 -0.00001 -0.00001 2.05235 R21 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R22 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R23 2.63798 0.00000 0.00000 0.00000 0.00000 2.63799 R24 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R25 2.65057 0.00000 0.00000 0.00001 0.00001 2.65058 R26 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R27 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R28 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R29 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R30 2.63813 0.00000 0.00000 0.00000 0.00000 2.63813 R31 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R32 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A1 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 A2 2.61720 0.00000 0.00000 -0.00005 -0.00005 2.61715 A3 1.54189 0.00000 0.00000 0.00006 0.00006 1.54195 A4 2.06114 0.00000 0.00000 -0.00004 -0.00004 2.06110 A5 2.24401 0.00000 0.00000 0.00001 0.00001 2.24402 A6 1.97804 0.00000 0.00000 0.00003 0.00003 1.97807 A7 1.65795 0.00000 0.00000 -0.00005 -0.00005 1.65791 A8 1.91356 0.00000 0.00000 0.00000 0.00000 1.91356 A9 1.02220 0.00000 0.00000 0.00003 0.00003 1.02223 A10 2.14742 0.00000 0.00000 -0.00006 -0.00006 2.14737 A11 2.96724 0.00001 0.00000 0.00001 0.00001 2.96725 A12 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A13 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A14 2.09602 0.00000 0.00000 0.00000 0.00000 2.09603 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A17 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A18 2.09481 0.00000 0.00000 0.00001 0.00001 2.09482 A19 2.07928 0.00000 0.00000 -0.00001 -0.00001 2.07928 A20 2.10909 0.00000 0.00000 0.00000 0.00000 2.10909 A21 2.12058 0.00001 0.00000 0.00003 0.00003 2.12062 A22 2.07230 0.00000 0.00000 -0.00002 -0.00002 2.07227 A23 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09030 A24 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A27 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A28 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A29 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A30 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A31 2.08785 0.00000 0.00000 0.00000 0.00000 2.08784 A32 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A33 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A34 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A35 2.10654 0.00000 0.00000 0.00000 0.00000 2.10654 A36 2.08905 0.00000 0.00000 -0.00003 -0.00003 2.08902 A37 2.11129 0.00000 0.00000 0.00004 0.00004 2.11133 A38 2.08284 0.00000 0.00000 -0.00001 -0.00001 2.08283 A39 2.09844 0.00000 0.00000 0.00000 0.00000 2.09845 A40 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A41 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 A42 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A43 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A44 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A45 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A46 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A47 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A48 3.19260 0.00000 0.00000 -0.00003 -0.00003 3.19257 A49 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A50 3.14149 0.00000 0.00000 0.00003 0.00003 3.14153 D1 -3.14154 0.00000 0.00000 -0.00015 -0.00015 3.14149 D2 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D3 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D4 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14151 D5 3.14151 0.00000 0.00000 0.00012 0.00012 -3.14156 D6 0.00001 0.00000 0.00000 0.00009 0.00009 0.00010 D7 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D8 -3.14149 0.00000 0.00000 0.00007 0.00007 -3.14143 D9 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D10 -3.14157 0.00000 0.00000 0.00010 0.00010 -3.14147 D11 0.00012 0.00000 0.00000 -0.00040 -0.00041 -0.00028 D12 -3.14149 0.00000 0.00000 -0.00033 -0.00033 3.14136 D13 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D14 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D15 -3.14154 0.00000 0.00000 -0.00021 -0.00021 3.14144 D16 3.14106 0.00000 0.00001 0.00092 0.00093 -3.14119 D17 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D18 -3.14156 0.00000 0.00000 -0.00013 -0.00013 3.14150 D19 0.00016 0.00000 0.00000 0.00024 0.00024 0.00040 D20 -3.14155 0.00000 0.00000 0.00047 0.00047 -3.14107 D21 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D22 -3.14156 0.00000 0.00000 -0.00018 -0.00018 3.14144 D23 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D24 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D25 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D26 -3.14148 0.00000 0.00000 -0.00029 -0.00029 3.14142 D27 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D28 0.00018 0.00000 0.00000 -0.00041 -0.00041 -0.00023 D29 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00024 D30 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D31 3.14148 0.00000 0.00000 0.00039 0.00039 -3.14131 D32 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D33 -3.14153 0.00000 0.00000 -0.00024 -0.00024 3.14142 D34 0.00018 0.00000 0.00000 -0.00047 -0.00047 -0.00029 D35 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D36 3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14150 D37 3.14156 0.00000 0.00000 0.00013 0.00013 -3.14150 D38 0.00011 0.00000 0.00000 -0.00025 -0.00025 -0.00014 D39 -0.00015 0.00000 0.00000 0.00036 0.00036 0.00021 D40 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D41 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D42 3.14153 0.00000 0.00000 0.00018 0.00018 -3.14147 D43 3.14151 0.00000 0.00000 0.00023 0.00023 -3.14144 D44 -0.00021 0.00000 0.00000 0.00056 0.00056 0.00036 D45 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D46 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D47 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D48 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D49 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D50 -3.14156 0.00000 0.00000 -0.00011 -0.00011 3.14151 D51 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D52 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D53 -3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14150 D54 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D55 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D56 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14154 D57 3.14159 0.00000 0.00000 0.00003 0.00004 -3.14156 D58 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D59 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D60 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D61 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D62 3.14156 0.00000 0.00000 0.00012 0.00012 -3.14151 D63 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14154 D64 -0.00004 0.00000 0.00000 0.00012 0.00012 0.00008 D65 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D66 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D67 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006007 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-9.869673D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 06:33:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422929 0.145244 0.020200 2 6 0 -0.580811 0.994415 0.009596 3 7 0 -1.438853 1.798822 -0.000344 4 6 0 0.226882 -1.161412 0.034363 5 16 0 1.634776 -2.207863 0.047489 6 16 0 -1.291061 -2.039195 0.042227 7 80 0 3.270743 -0.366323 0.029476 8 80 0 -3.186617 -0.430574 0.022910 9 6 0 -7.394392 2.107109 -0.008423 10 6 0 -7.434578 0.711666 0.007575 11 6 0 -6.246750 -0.025051 0.016477 12 6 0 -5.010812 0.636673 0.009646 13 6 0 -4.971697 2.037624 -0.006478 14 6 0 -6.164179 2.767318 -0.015400 15 6 0 5.253063 3.540720 -0.010315 16 6 0 4.305165 2.513586 -0.000499 17 6 0 4.717309 1.172964 0.014639 18 6 0 6.087927 0.875417 0.019774 19 6 0 7.031768 1.906048 0.009846 20 6 0 6.615938 3.238635 -0.005183 21 1 0 -8.319304 2.677956 -0.015377 22 1 0 -8.389738 0.192470 0.013207 23 1 0 -6.297478 -1.110271 0.028871 24 1 0 -4.018365 2.557863 -0.011841 25 1 0 -6.128118 3.853791 -0.028019 26 1 0 4.923058 4.576314 -0.022012 27 1 0 3.248969 2.769237 -0.004694 28 1 0 6.432592 -0.155093 0.031478 29 1 0 8.091671 1.664697 0.013861 30 1 0 7.351367 4.038651 -0.012906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314799 0.000000 3 N 2.490176 1.176184 0.000000 4 C 1.321357 2.302297 3.396891 0.000000 5 S 2.646966 3.894206 5.050051 1.754251 0.000000 6 S 2.776693 3.115816 3.841098 1.753487 2.930699 7 Hg 2.893411 4.084907 5.183535 3.145994 2.463328 8 Hg 3.655188 2.970016 2.832918 3.490879 5.138598 9 C 8.059792 6.903862 5.963518 8.292701 10.007397 10 C 7.877906 6.859597 6.093495 7.887149 9.527771 11 C 6.671854 5.756928 5.142243 6.572637 8.178269 12 C 5.455928 4.444422 3.756272 5.537794 7.228876 13 C 5.716975 4.513139 3.540910 6.104157 7.853188 14 C 7.089889 5.858141 4.823579 7.502204 9.250950 15 C 5.904268 6.365387 6.914915 6.882916 6.792758 16 C 4.547662 5.116712 5.788318 5.489919 5.424516 17 C 4.415646 5.301129 6.187912 5.060991 4.575268 18 C 5.711861 6.669807 7.583238 6.204895 5.416451 19 C 6.839392 7.666970 8.471306 7.464340 6.786251 20 C 6.922649 7.538563 8.182466 7.757706 7.380995 21 H 9.101787 7.919546 6.936404 9.369126 11.088683 22 H 8.812797 7.849998 7.134098 8.722362 10.307941 23 H 6.836686 6.091828 5.663030 6.524564 8.007853 24 H 5.054389 3.776454 2.688894 5.644224 7.394164 25 H 7.528072 6.240999 5.119850 8.095813 9.849461 26 H 6.315641 6.566854 6.941819 7.414766 7.539410 27 H 3.856483 4.221067 4.787212 4.958279 5.232578 28 H 6.017173 7.107015 8.110392 6.286773 5.218540 29 H 7.817824 8.698346 9.531479 8.357165 7.529233 30 H 7.947513 8.496312 9.071106 8.820497 8.467704 6 7 8 9 10 6 S 0.000000 7 Hg 4.858881 0.000000 8 Hg 2.486195 6.457683 0.000000 9 C 7.378689 10.948261 4.913878 0.000000 10 C 6.731362 10.759481 4.398877 1.396113 0.000000 11 C 5.349420 9.523618 3.086893 2.421530 1.397772 12 C 4.582344 8.342095 2.113499 2.800708 2.424927 13 C 5.492714 8.585922 3.046207 2.423693 2.797167 14 C 6.844937 9.941804 4.369652 1.396191 2.416639 15 C 8.600219 4.381342 9.327405 12.728447 12.999234 16 C 7.214387 3.060197 8.049560 11.706619 11.877227 17 C 6.813166 2.112386 8.064951 12.147694 12.160641 18 C 7.933784 3.078723 9.366044 13.538493 13.523502 19 C 9.210617 4.394242 10.482144 14.427573 14.515567 20 C 9.506754 4.918053 10.466803 14.055949 14.275949 21 H 8.464693 11.983273 6.000742 1.086911 2.156284 22 H 7.441262 11.673874 5.240300 2.158014 1.087165 23 H 5.091885 9.597099 3.184255 3.399433 2.147767 24 H 5.345470 7.853894 3.102219 3.405988 3.883211 25 H 7.624260 10.302973 5.197192 2.157483 3.403094 26 H 9.076584 5.211762 9.530885 12.562514 12.947878 27 H 6.613251 3.135821 7.187233 10.663938 10.879886 28 H 7.950143 3.168898 9.623157 14.010876 13.894252 29 H 10.087382 5.231312 11.471269 15.492397 15.555472 30 H 10.565738 6.004755 11.446587 14.871728 15.155639 11 12 13 14 15 11 C 0.000000 12 C 1.401952 0.000000 13 C 2.425060 1.401590 0.000000 14 C 2.793771 2.422917 1.398051 0.000000 15 C 12.039981 10.666818 10.334652 11.443408 0.000000 16 C 10.853012 9.503174 9.289065 10.472428 1.397716 17 C 11.029316 9.742893 9.727533 10.997711 2.427741 18 C 12.367502 11.101311 11.120553 12.397364 2.793160 19 C 13.418205 12.109295 12.004196 13.224047 2.415853 20 C 13.270299 11.914350 11.649708 12.788809 1.395962 21 H 3.406279 3.887619 3.408310 2.156977 13.599762 22 H 2.154002 3.408001 3.884326 3.403494 14.047681 23 H 1.086476 2.169722 3.415873 3.880132 12.451838 24 H 3.411443 2.162494 1.086056 2.156015 9.323378 25 H 3.880911 3.405825 2.153192 1.087145 11.385500 26 H 12.080507 10.686606 10.215251 11.233848 1.086967 27 H 9.898342 8.530651 8.253157 9.413154 2.147466 28 H 12.680018 11.470783 11.613236 12.931408 3.879699 29 H 14.437644 13.142751 13.068705 14.298457 3.402608 30 H 14.192368 12.821756 12.484472 13.575208 2.156576 16 17 18 19 20 16 C 0.000000 17 C 1.402627 0.000000 18 C 2.421209 1.402553 0.000000 19 C 2.793488 2.427788 1.397546 0.000000 20 C 2.421857 2.805741 2.421615 1.396040 0.000000 21 H 12.625547 13.123230 14.519596 15.370487 14.945765 22 H 12.905360 13.143669 14.493766 15.516417 15.311752 23 H 11.204876 11.248951 12.543576 13.666285 13.626095 24 H 8.323655 8.844808 10.245426 11.069361 10.656073 25 H 10.519044 11.171926 12.573972 13.303298 12.758915 26 H 2.153393 3.409761 3.880117 3.402645 2.157663 27 H 1.086703 2.168982 3.412746 3.880061 3.399531 28 H 3.413037 2.169381 1.086684 2.146574 3.398875 29 H 3.880522 3.410003 2.153599 1.087043 2.157645 30 H 3.406659 3.892453 3.406377 2.156539 1.086712 21 22 23 24 25 21 H 0.000000 22 H 2.486648 0.000000 23 H 4.294229 2.464737 0.000000 24 H 4.302617 4.970374 4.318706 0.000000 25 H 2.486773 4.303707 4.967276 2.476036 0.000000 26 H 13.377741 14.016058 12.579359 9.166422 11.074772 27 H 11.568638 11.920552 10.304677 7.270411 9.439628 28 H 15.021544 14.826416 12.765855 10.797430 13.185072 29 H 16.442252 16.547033 14.654292 12.142955 14.387366 30 H 15.729635 16.204203 14.587807 11.465755 13.480761 26 27 28 29 30 26 H 0.000000 27 H 2.463413 0.000000 28 H 4.966666 4.323016 0.000000 29 H 4.303360 4.967103 2.462618 0.000000 30 H 2.487136 4.294316 4.293438 2.486851 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.488691 0.025602 -0.000590 2 6 0 -0.485297 0.908804 -0.000926 3 7 0 -1.315210 1.742262 -0.001243 4 6 0 0.247888 -1.273628 -0.000293 5 16 0 1.619016 -2.367888 -0.000012 6 16 0 -1.299304 -2.098803 -0.000204 7 80 0 3.317258 -0.583523 0.000008 8 80 0 -3.138501 -0.425925 -0.000077 9 6 0 -7.256650 2.254942 0.000617 10 6 0 -7.344731 0.861610 0.001620 11 6 0 -6.182903 0.084486 0.001261 12 6 0 -4.924970 0.703414 0.000189 13 6 0 -4.837770 2.102288 -0.000878 14 6 0 -6.004490 2.872554 -0.000609 15 6 0 5.432580 3.253346 0.000128 16 6 0 4.449968 2.259322 -0.000075 17 6 0 4.815831 0.905252 0.000155 18 6 0 6.175424 0.560778 0.000560 19 6 0 7.154101 1.558438 0.000692 20 6 0 6.784278 2.904602 0.000489 21 1 0 -8.161412 2.857254 0.000844 22 1 0 -8.317157 0.375488 0.002716 23 1 0 -6.270868 -0.998423 0.002013 24 1 0 -3.867135 2.589511 -0.001693 25 1 0 -5.931141 3.957221 -0.001558 26 1 0 5.138333 4.299728 -0.000041 27 1 0 3.403174 2.551120 -0.000341 28 1 0 6.484498 -0.481026 0.000774 29 1 0 8.205091 1.280804 0.000928 30 1 0 7.546747 3.678930 0.000572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4494615 0.0502836 0.0452241 Leave Link 202 at Sun Feb 17 06:33:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.0031900175 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 06:33:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 06:33:37 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 06:33:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 06:33:42 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1736.17237316885 DIIS: error= 1.39D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1736.17237316885 IErMin= 1 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 5.21D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.370 Goal= None Shift= 0.000 GapD= 0.370 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.99D-02 MaxDP=6.66D-01 OVMax= 7.27D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.45D-01 E= -1738.19109356545 Delta-E= -2.018720396600 Rises=F Damp=T DIIS: error= 1.22D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1738.19109356545 IErMin= 2 ErrMin= 1.22D-01 ErrMax= 1.22D-01 EMaxC= 1.00D-01 BMatC= 3.96D+00 BMatP= 5.21D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.523D+01 0.623D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=5.74D-01 DE=-2.02D+00 OVMax= 7.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.45D-03 CP: 5.59D-01 3.00D+00 E= -1752.38826489983 Delta-E= -14.197171334385 Rises=F Damp=F DIIS: error= 3.43D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.38826489983 IErMin= 3 ErrMin= 3.43D-02 ErrMax= 3.43D-02 EMaxC= 1.00D-01 BMatC= 5.45D-01 BMatP= 3.96D+00 IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 Coeff-Com: -0.648D+00 0.882D+00 0.767D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.426D+00 0.579D+00 0.847D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.54D-03 MaxDP=2.41D-01 DE=-1.42D+01 OVMax= 3.35D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.52D-03 CP: 5.65D-01 3.00D+00 9.60D-01 E= -1751.90498625400 Delta-E= 0.483278645829 Rises=F Damp=F DIIS: error= 5.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.38826489983 IErMin= 3 ErrMin= 3.43D-02 ErrMax= 5.44D-02 EMaxC= 1.00D-01 BMatC= 1.09D+00 BMatP= 5.45D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Coeff: 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=1.83D-01 DE= 4.83D-01 OVMax= 2.06D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-03 CP: 5.59D-01 3.00D+00 9.97D-01 5.25D-01 E= -1752.90784552907 Delta-E= -1.002859275073 Rises=F Damp=F DIIS: error= 8.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.90784552907 IErMin= 5 ErrMin= 8.18D-03 ErrMax= 8.18D-03 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 5.45D-01 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.18D-02 Coeff-Com: -0.156D-01 0.857D-02 0.282D+00 0.171D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.144D-01 0.787D-02 0.259D+00 0.157D+00 0.590D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.20D-04 MaxDP=4.92D-02 DE=-1.00D+00 OVMax= 7.84D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-04 CP: 5.57D-01 3.00D+00 1.00D+00 4.58D-01 5.12D-01 E= -1752.93181517443 Delta-E= -0.023969645354 Rises=F Damp=F DIIS: error= 6.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1752.93181517443 IErMin= 6 ErrMin= 6.21D-03 ErrMax= 6.21D-03 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 3.18D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02 Coeff-Com: 0.500D-02-0.987D-02 0.975D-01 0.398D-01 0.393D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: 0.469D-02-0.926D-02 0.915D-01 0.373D-01 0.386D+00 0.490D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.12D-04 MaxDP=2.95D-02 DE=-2.40D-02 OVMax= 3.68D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 5.57D-01 3.00D+00 1.00D+00 4.73D-01 6.28D-01 CP: 5.64D-01 E= -1752.94276456329 Delta-E= -0.010949388858 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94276456329 IErMin= 7 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.279D-02 0.245D-02 0.190D-01-0.190D-02 0.190D+00 0.358D+00 Coeff-Com: 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.175D+00 Coeff-En: 0.825D+00 Coeff: -0.273D-02 0.239D-02 0.185D-01-0.186D-02 0.186D+00 0.354D+00 Coeff: 0.444D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=7.91D-03 DE=-1.09D-02 OVMax= 1.99D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-05 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.63D-01 CP: 6.24D-01 4.45D-01 E= -1752.94533014925 Delta-E= -0.002565585967 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1752.94533014925 IErMin= 8 ErrMin= 7.00D-04 ErrMax= 7.00D-04 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: 0.224D-02-0.281D-02 0.331D-02-0.541D-02 0.763D-01 0.160D+00 Coeff-Com: 0.269D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.305D-01 0.969D+00 Coeff: 0.223D-02-0.279D-02 0.329D-02-0.537D-02 0.757D-01 0.159D+00 Coeff: 0.267D+00 0.501D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=3.46D-03 DE=-2.57D-03 OVMax= 3.43D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.55D-01 CP: 6.40D-01 5.15D-01 5.90D-01 E= -1752.94549400755 Delta-E= -0.000163858293 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1752.94549400755 IErMin= 9 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.991D-03-0.121D-02-0.962D-04-0.271D-02 0.206D-01 0.481D-01 Coeff-Com: 0.103D+00 0.270D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.990D-03-0.121D-02-0.961D-04-0.270D-02 0.206D-01 0.480D-01 Coeff: 0.103D+00 0.270D+00 0.562D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.86D-04 DE=-1.64D-04 OVMax= 1.33D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 9.40D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.60D-01 CP: 6.35D-01 5.16D-01 6.41D-01 6.00D-01 E= -1752.94550366394 Delta-E= -0.000009656391 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1752.94550366394 IErMin=10 ErrMin= 8.55D-05 ErrMax= 8.55D-05 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.235D-03-0.480D-03-0.102D-02 0.388D-02 0.112D-01 Coeff-Com: 0.329D-01 0.107D+00 0.374D+00 0.473D+00 Coeff: 0.200D-03-0.235D-03-0.480D-03-0.102D-02 0.388D-02 0.112D-01 Coeff: 0.329D-01 0.107D+00 0.374D+00 0.473D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=3.38D-04 DE=-9.66D-06 OVMax= 4.62D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.37D-01 5.17D-01 6.39D-01 6.88D-01 5.43D-01 E= -1752.94550690182 Delta-E= -0.000003237880 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1752.94550690182 IErMin=11 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-04 0.101D-03-0.254D-03-0.183D-03-0.590D-03 0.151D-03 Coeff-Com: 0.509D-02 0.209D-01 0.134D+00 0.249D+00 0.591D+00 Coeff: -0.836D-04 0.101D-03-0.254D-03-0.183D-03-0.590D-03 0.151D-03 Coeff: 0.509D-02 0.209D-01 0.134D+00 0.249D+00 0.591D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.30D-04 DE=-3.24D-06 OVMax= 1.22D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.41D-01 6.99D-01 5.95D-01 CP: 6.78D-01 E= -1752.94550704173 Delta-E= -0.000000139917 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1752.94550704173 IErMin=12 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.486D-04-0.101D-03-0.154D-04-0.738D-03-0.930D-03 Coeff-Com: 0.512D-04 0.218D-02 0.475D-01 0.109D+00 0.367D+00 0.476D+00 Coeff: -0.401D-04 0.486D-04-0.101D-03-0.154D-04-0.738D-03-0.930D-03 Coeff: 0.512D-04 0.218D-02 0.475D-01 0.109D+00 0.367D+00 0.476D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=2.85D-05 DE=-1.40D-07 OVMax= 5.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.22D-07 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.41D-01 7.04D-01 6.01D-01 CP: 7.50D-01 5.93D-01 E= -1752.94550707236 Delta-E= -0.000000030623 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1752.94550707236 IErMin=13 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-06 0.468D-06-0.207D-04 0.181D-04-0.381D-03-0.592D-03 Coeff-Com: -0.757D-03-0.201D-02 0.950D-02 0.291D-01 0.138D+00 0.283D+00 Coeff-Com: 0.544D+00 Coeff: 0.261D-06 0.468D-06-0.207D-04 0.181D-04-0.381D-03-0.592D-03 Coeff: -0.757D-03-0.201D-02 0.950D-02 0.291D-01 0.138D+00 0.283D+00 Coeff: 0.544D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=9.56D-06 DE=-3.06D-08 OVMax= 1.69D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.03D-01 6.07D-01 CP: 7.56D-01 6.71D-01 6.50D-01 E= -1752.94550707584 Delta-E= -0.000000003486 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1752.94550707584 IErMin=14 ErrMin= 6.84D-07 ErrMax= 6.84D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-05 0.424D-05-0.221D-05 0.812D-05-0.861D-04-0.133D-03 Coeff-Com: -0.323D-03-0.112D-02-0.630D-03 0.604D-03 0.212D-01 0.675D-01 Coeff-Com: 0.250D+00 0.663D+00 Coeff: -0.353D-05 0.424D-05-0.221D-05 0.812D-05-0.861D-04-0.133D-03 Coeff: -0.323D-03-0.112D-02-0.630D-03 0.604D-03 0.212D-01 0.675D-01 Coeff: 0.250D+00 0.663D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=2.89D-06 DE=-3.49D-09 OVMax= 5.34D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.60D-01 6.72D-01 7.14D-01 7.88D-01 E= -1752.94550707616 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1752.94550707616 IErMin=15 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.150D-05 0.349D-06 0.211D-05-0.849D-05-0.958D-05 Coeff-Com: -0.837D-04-0.360D-03-0.108D-02-0.259D-02-0.265D-02 0.468D-02 Coeff-Com: 0.707D-01 0.328D+00 0.604D+00 Coeff: -0.127D-05 0.150D-05 0.349D-06 0.211D-05-0.849D-05-0.958D-05 Coeff: -0.837D-04-0.360D-03-0.108D-02-0.259D-02-0.265D-02 0.468D-02 Coeff: 0.707D-01 0.328D+00 0.604D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=9.28D-07 DE=-3.13D-10 OVMax= 2.17D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.62D-01 6.75D-01 7.22D-01 8.24D-01 7.22D-01 E= -1752.94550707611 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1752.94550707616 IErMin=16 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-06 0.462D-06 0.560D-06 0.375D-06 0.580D-05 0.109D-04 Coeff-Com: -0.126D-04-0.948D-04-0.636D-03-0.186D-02-0.467D-02-0.635D-02 Coeff-Com: 0.120D-01 0.127D+00 0.408D+00 0.466D+00 Coeff: -0.399D-06 0.462D-06 0.560D-06 0.375D-06 0.580D-05 0.109D-04 Coeff: -0.126D-04-0.948D-04-0.636D-03-0.186D-02-0.467D-02-0.635D-02 Coeff: 0.120D-01 0.127D+00 0.408D+00 0.466D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.75D-07 DE= 4.55D-11 OVMax= 8.99D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 5.40D-09 CP: 5.57D-01 3.00D+00 1.00D+00 4.68D-01 6.59D-01 CP: 6.38D-01 5.19D-01 6.40D-01 7.04D-01 6.06D-01 CP: 7.62D-01 6.76D-01 7.26D-01 8.41D-01 7.74D-01 CP: 5.37D-01 E= -1752.94550707610 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1752.94550707616 IErMin=17 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-06 0.242D-06 0.230D-06 0.577D-09 0.348D-05 0.579D-05 Coeff-Com: 0.245D-05-0.107D-04-0.188D-03-0.635D-03-0.189D-02-0.345D-02 Coeff-Com: -0.150D-02 0.287D-01 0.135D+00 0.225D+00 0.619D+00 Coeff: -0.212D-06 0.242D-06 0.230D-06 0.577D-09 0.348D-05 0.579D-05 Coeff: 0.245D-05-0.107D-04-0.188D-03-0.635D-03-0.189D-02-0.345D-02 Coeff: -0.150D-02 0.287D-01 0.135D+00 0.225D+00 0.619D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.94D-07 DE= 1.50D-11 OVMax= 2.29D-07 SCF Done: E(RB+HF-LYP) = -1752.94550708 A.U. after 17 cycles Convg = 0.2747D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026329520D+03 PE=-7.782857282620D+03 EE= 2.619882256006D+03 Leave Link 502 at Sun Feb 17 06:52:04 2008, MaxMem= 222822400 cpu: 1100.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 06:52:13 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 06:52:15 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 06:56:53 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole = 6.75976339D-01 2.50582508D-01 5.92687970D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005647 -0.000001742 0.000000231 2 6 -0.000006971 0.000002492 0.000000424 3 7 0.000000498 -0.000000320 0.000000570 4 6 0.000006135 -0.000003359 -0.000003181 5 16 -0.000000087 0.000003172 0.000001822 6 16 0.000001598 0.000003321 0.000001298 7 80 -0.000005570 -0.000002916 -0.000000929 8 80 0.000000522 -0.000003561 -0.000000840 9 6 0.000004177 -0.000000328 0.000007251 10 6 0.000004011 -0.000002159 -0.000004639 11 6 -0.000000109 0.000001132 0.000021841 12 6 -0.000005964 -0.000000821 -0.000021265 13 6 -0.000001772 0.000001117 0.000022396 14 6 -0.000001056 -0.000005821 -0.000022234 15 6 0.000002030 -0.000001613 -0.000003934 16 6 -0.000001342 0.000000398 0.000006409 17 6 0.000005971 0.000005936 0.000002366 18 6 -0.000000625 0.000001570 -0.000001480 19 6 -0.000002940 0.000004148 -0.000001146 20 6 -0.000002332 -0.000000600 -0.000003083 21 1 -0.000000290 -0.000001568 -0.000000070 22 1 0.000000352 -0.000002574 -0.000006706 23 1 0.000000561 -0.000001335 0.000000198 24 1 -0.000000924 -0.000000634 -0.000004751 25 1 -0.000000180 -0.000001202 0.000008445 26 1 -0.000001200 0.000001309 0.000000588 27 1 -0.000000123 0.000000977 -0.000002197 28 1 0.000000485 0.000001645 -0.000001532 29 1 0.000000021 0.000001533 0.000002410 30 1 -0.000000524 0.000001803 0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022396 RMS 0.000005496 Leave Link 716 at Sun Feb 17 06:56:55 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007594 RMS 0.000002131 Search for a local minimum. Step number 26 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 23 22 24 26 25 Trust test=-2.11D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00210 0.00219 0.00297 0.00318 0.00461 Eigenvalues --- 0.00480 0.00483 0.00487 0.00490 0.00532 Eigenvalues --- 0.00564 0.00608 0.00620 0.00714 0.00744 Eigenvalues --- 0.00761 0.00960 0.01639 0.02119 0.02196 Eigenvalues --- 0.02537 0.02592 0.02715 0.02792 0.02969 Eigenvalues --- 0.03728 0.07372 0.09766 0.10099 0.11784 Eigenvalues --- 0.14080 0.14823 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16027 0.16121 0.17197 0.18898 0.20639 Eigenvalues --- 0.21838 0.21999 0.22002 0.22026 0.22079 Eigenvalues --- 0.23449 0.23605 0.24005 0.24818 0.25026 Eigenvalues --- 0.25078 0.25170 0.26367 0.28862 0.28894 Eigenvalues --- 0.29180 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29390 0.29467 0.29631 0.29749 0.29792 Eigenvalues --- 0.29806 0.30193 0.30221 0.30263 0.30353 Eigenvalues --- 0.31162 0.31677 0.32058 0.32236 0.35213 Eigenvalues --- 0.48006 0.58544 0.71881 1.274271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.51649. Iteration 1 RMS(Cart)= 0.00048560 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48461 0.00001 0.00002 -0.00001 0.00001 2.48462 R2 2.49700 0.00000 -0.00001 0.00002 0.00001 2.49701 R3 5.46775 0.00000 0.00014 -0.00034 -0.00020 5.46755 R4 2.22266 0.00000 -0.00001 0.00002 0.00001 2.22267 R5 3.31505 0.00000 0.00000 -0.00001 -0.00002 3.31504 R6 3.31361 0.00000 0.00000 0.00000 0.00001 3.31362 R7 4.65502 0.00000 -0.00002 0.00001 0.00000 4.65501 R8 4.69823 0.00000 0.00001 -0.00002 -0.00001 4.69822 R9 3.99183 0.00000 0.00000 0.00003 0.00003 3.99186 R10 3.99394 0.00000 0.00000 0.00002 0.00002 3.99395 R11 2.63827 0.00000 0.00000 -0.00001 0.00000 2.63827 R12 2.63842 0.00000 0.00000 0.00000 -0.00001 2.63841 R13 2.05396 0.00000 0.00000 0.00000 0.00000 2.05397 R14 2.64141 0.00000 0.00000 0.00000 -0.00001 2.64140 R15 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R16 2.64930 0.00000 0.00000 0.00000 -0.00001 2.64930 R17 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R18 2.64862 0.00000 0.00000 0.00000 0.00000 2.64862 R19 2.64193 0.00000 0.00000 0.00000 -0.00001 2.64193 R20 2.05235 0.00000 0.00000 -0.00001 0.00000 2.05235 R21 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R22 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R23 2.63799 0.00000 0.00000 0.00000 -0.00001 2.63798 R24 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R25 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R26 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R27 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R28 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R29 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R30 2.63813 0.00000 0.00000 0.00000 -0.00001 2.63813 R31 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R32 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A1 2.12409 0.00000 0.00000 0.00001 0.00001 2.12410 A2 2.61715 0.00000 0.00003 -0.00006 -0.00003 2.61711 A3 1.54195 0.00000 -0.00003 0.00005 0.00002 1.54197 A4 2.06110 0.00000 0.00002 -0.00002 0.00000 2.06110 A5 2.24402 0.00000 -0.00001 -0.00001 -0.00001 2.24401 A6 1.97807 0.00000 -0.00001 0.00003 0.00002 1.97808 A7 1.65791 0.00000 0.00003 -0.00007 -0.00005 1.65786 A8 1.91356 0.00000 0.00000 0.00001 0.00001 1.91357 A9 1.02223 0.00000 -0.00001 0.00004 0.00003 1.02226 A10 2.14737 0.00000 0.00003 -0.00004 -0.00001 2.14735 A11 2.96725 0.00001 0.00000 0.00008 0.00008 2.96733 A12 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A13 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A14 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A17 2.08849 0.00000 0.00000 -0.00001 0.00000 2.08848 A18 2.09482 0.00000 0.00000 0.00000 -0.00001 2.09481 A19 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A20 2.10909 0.00000 0.00000 0.00000 0.00000 2.10910 A21 2.12062 0.00000 -0.00002 0.00002 0.00000 2.12062 A22 2.07227 0.00000 0.00001 -0.00002 -0.00001 2.07226 A23 2.09030 0.00000 0.00000 0.00000 0.00001 2.09030 A24 2.09205 0.00000 0.00000 -0.00001 -0.00001 2.09204 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A27 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A28 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A29 2.08679 0.00000 0.00000 -0.00001 0.00000 2.08678 A30 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A31 2.08784 0.00000 0.00000 -0.00001 0.00000 2.08784 A32 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A33 2.09807 0.00000 0.00000 -0.00001 -0.00001 2.09807 A34 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A35 2.10654 0.00000 0.00000 0.00001 0.00001 2.10655 A36 2.08902 0.00000 0.00001 -0.00002 0.00000 2.08902 A37 2.11133 0.00000 -0.00002 0.00001 -0.00001 2.11132 A38 2.08283 0.00000 0.00000 0.00001 0.00001 2.08285 A39 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09844 A40 2.10734 0.00000 0.00000 0.00000 0.00001 2.10735 A41 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 A42 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A43 2.08832 0.00000 0.00000 -0.00001 0.00000 2.08832 A44 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A45 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A46 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A47 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A48 3.19257 0.00000 0.00002 0.00002 0.00004 3.19260 A49 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A50 3.14153 0.00000 -0.00002 0.00000 -0.00001 3.14151 D1 3.14149 0.00000 0.00008 0.00000 0.00008 3.14157 D2 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00000 D3 -0.00014 0.00000 0.00007 0.00004 0.00012 -0.00002 D4 3.14151 0.00000 0.00003 0.00006 0.00009 -3.14159 D5 -3.14156 0.00000 -0.00006 0.00004 -0.00003 -3.14158 D6 0.00010 0.00000 -0.00005 0.00003 -0.00001 0.00009 D7 0.00010 0.00000 -0.00005 -0.00003 -0.00009 0.00002 D8 -3.14143 0.00000 -0.00004 -0.00004 -0.00007 -3.14150 D9 0.00016 0.00000 -0.00008 -0.00005 -0.00014 0.00003 D10 -3.14147 0.00000 -0.00005 -0.00006 -0.00011 -3.14159 D11 -0.00028 0.00000 0.00021 -0.00009 0.00011 -0.00017 D12 3.14136 0.00000 0.00017 -0.00008 0.00009 3.14145 D13 -0.00008 0.00000 0.00004 0.00002 0.00006 -0.00001 D14 -0.00005 0.00000 0.00007 -0.00003 0.00004 -0.00001 D15 3.14144 0.00000 0.00011 -0.00006 0.00005 3.14149 D16 -3.14119 0.00000 -0.00048 0.00032 -0.00016 -3.14136 D17 -0.00003 0.00000 0.00002 -0.00006 -0.00004 -0.00006 D18 3.14150 0.00000 0.00007 -0.00008 -0.00002 3.14148 D19 0.00040 0.00000 -0.00012 -0.00014 -0.00026 0.00014 D20 -3.14107 0.00000 -0.00024 -0.00006 -0.00030 -3.14138 D21 -0.00011 0.00000 0.00008 0.00012 0.00020 0.00008 D22 3.14144 0.00000 0.00009 0.00018 0.00027 -3.14147 D23 3.14154 0.00000 0.00002 0.00015 0.00017 -3.14148 D24 -0.00009 0.00000 0.00003 0.00021 0.00024 0.00015 D25 0.00003 0.00000 -0.00002 -0.00009 -0.00012 -0.00008 D26 3.14142 0.00000 0.00015 -0.00006 0.00009 3.14151 D27 3.14157 0.00000 0.00004 -0.00013 -0.00009 3.14148 D28 -0.00023 0.00000 0.00021 -0.00009 0.00012 -0.00011 D29 0.00024 -0.00001 -0.00019 -0.00008 -0.00027 -0.00003 D30 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D31 -3.14131 -0.00001 -0.00020 -0.00014 -0.00035 3.14153 D32 0.00008 0.00000 -0.00001 -0.00011 -0.00012 -0.00004 D33 3.14142 0.00000 0.00012 0.00011 0.00023 -3.14154 D34 -0.00029 0.00001 0.00024 0.00003 0.00027 -0.00002 D35 0.00003 0.00000 -0.00008 0.00008 0.00000 0.00003 D36 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D37 -3.14150 0.00000 -0.00007 -0.00008 -0.00015 3.14154 D38 -0.00014 0.00000 0.00013 -0.00011 0.00002 -0.00011 D39 0.00021 -0.00001 -0.00019 0.00000 -0.00019 0.00002 D40 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14156 D41 -0.00008 0.00000 0.00008 0.00004 0.00011 0.00003 D42 -3.14147 0.00000 -0.00009 0.00000 -0.00009 -3.14156 D43 -3.14144 0.00000 -0.00012 0.00006 -0.00006 -3.14150 D44 0.00036 -0.00001 -0.00029 0.00003 -0.00026 0.00009 D45 0.00006 0.00000 -0.00004 -0.00002 -0.00006 0.00000 D46 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D47 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D48 -0.00006 0.00000 0.00004 0.00004 0.00008 0.00002 D49 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 D50 3.14151 0.00000 0.00006 0.00005 0.00010 -3.14157 D51 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D52 -0.00003 0.00000 0.00003 0.00002 0.00004 0.00001 D53 3.14150 0.00000 0.00006 0.00000 0.00005 3.14156 D54 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D55 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D56 -3.14154 0.00000 -0.00004 0.00000 -0.00005 -3.14159 D57 -3.14156 0.00000 -0.00002 0.00002 0.00000 -3.14156 D58 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 D59 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 D60 3.14156 0.00000 0.00003 -0.00003 0.00000 3.14157 D61 0.00006 0.00000 -0.00004 -0.00002 -0.00005 0.00000 D62 -3.14151 0.00000 -0.00006 -0.00004 -0.00010 3.14158 D63 -3.14154 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D64 0.00008 0.00000 -0.00006 -0.00002 -0.00008 0.00000 D65 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D66 -3.14157 0.00000 -0.00002 -0.00003 -0.00005 3.14157 D67 3.14154 0.00000 0.00003 0.00005 0.00008 -3.14156 D68 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-1.034995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Feb 17 06:56:57 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422950 0.145085 0.020702 2 6 0 -0.580790 0.994263 0.010228 3 7 0 -1.438805 1.798708 0.000404 4 6 0 0.226915 -1.161579 0.034799 5 16 0 1.634813 -2.208009 0.047874 6 16 0 -1.291035 -2.039358 0.042654 7 80 0 3.270675 -0.366379 0.029621 8 80 0 -3.186601 -0.430758 0.023205 9 6 0 -7.394175 2.107242 -0.008717 10 6 0 -7.434474 0.711798 0.006793 11 6 0 -6.246711 -0.025011 0.016069 12 6 0 -5.010725 0.636623 0.009773 13 6 0 -4.971492 2.037576 -0.005863 14 6 0 -6.163913 2.767357 -0.015067 15 6 0 5.252843 3.540743 -0.010540 16 6 0 4.304982 2.513579 -0.000536 17 6 0 4.717185 1.172977 0.014597 18 6 0 6.087812 0.875475 0.019579 19 6 0 7.031609 1.906143 0.009528 20 6 0 6.615727 3.238710 -0.005535 21 1 0 -8.319040 2.678163 -0.015806 22 1 0 -8.389676 0.192669 0.011683 23 1 0 -6.297527 -1.110232 0.028117 24 1 0 -4.018120 2.557741 -0.010795 25 1 0 -6.127763 3.853834 -0.027219 26 1 0 4.922796 4.576326 -0.022230 27 1 0 3.248777 2.769189 -0.004656 28 1 0 6.432517 -0.155022 0.031272 29 1 0 8.091522 1.664831 0.013519 30 1 0 7.351125 4.038755 -0.013309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314804 0.000000 3 N 2.490184 1.176188 0.000000 4 C 1.321363 2.302313 3.396926 0.000000 5 S 2.646961 3.894209 5.050066 1.754242 0.000000 6 S 2.776692 3.115824 3.841143 1.753491 2.930709 7 Hg 2.893304 4.084790 5.183402 3.145925 2.463326 8 Hg 3.655196 2.970034 2.832990 3.490892 5.138605 9 C 8.059676 6.903716 5.963364 8.292653 10.007358 10 C 7.877847 6.859503 6.093395 7.887155 9.527798 11 C 6.671832 5.756875 5.142194 6.572669 8.178320 12 C 5.455874 4.444348 3.756214 5.537782 7.228870 13 C 5.716838 4.512983 3.540759 6.104071 7.853098 14 C 7.089736 5.857966 4.823398 7.502114 9.250857 15 C 5.904180 6.365240 6.914691 6.882866 6.792769 16 C 4.547569 5.116562 5.788102 5.489869 5.424531 17 C 4.415546 5.300991 6.187726 5.060937 4.575280 18 C 5.711753 6.669667 7.583053 6.204831 5.416444 19 C 6.839285 7.666821 8.471100 7.464276 6.786245 20 C 6.922549 7.538412 8.182244 7.757647 7.380996 21 H 9.101661 7.919388 6.936234 9.369074 11.088640 22 H 8.812760 7.849921 7.134011 8.722395 10.308004 23 H 6.836716 6.091822 5.663027 6.524647 8.007966 24 H 5.054207 3.776260 2.688703 5.644089 7.394016 25 H 7.527879 6.240789 5.119632 8.095687 9.849323 26 H 6.315564 6.566711 6.941587 7.414722 7.539426 27 H 3.856405 4.220920 4.786990 4.958240 5.232604 28 H 6.017065 7.106883 8.110224 6.286706 5.218525 29 H 7.817716 8.698200 9.531276 8.357098 7.529221 30 H 7.947417 8.496162 9.070880 8.820440 8.467705 6 7 8 9 10 6 S 0.000000 7 Hg 4.858829 0.000000 8 Hg 2.486190 6.457599 0.000000 9 C 7.378703 10.948027 4.913873 0.000000 10 C 6.731418 10.759331 4.398879 1.396112 0.000000 11 C 5.349489 9.523516 3.086901 2.421527 1.397768 12 C 4.582363 8.341942 2.113507 2.800696 2.424916 13 C 5.492678 8.585660 3.046203 2.423686 2.797164 14 C 6.844910 9.941516 4.369645 1.396186 2.416635 15 C 8.600157 4.381348 9.327281 12.728000 12.998894 16 C 7.214326 3.060206 8.049441 11.706214 11.876923 17 C 6.813119 2.112400 8.064854 12.147363 12.160410 18 C 7.933736 3.078728 9.365948 13.538169 13.523282 19 C 9.210563 4.394245 10.482037 14.427197 14.515303 20 C 9.506693 4.918056 10.466683 14.055517 14.275629 21 H 8.464709 11.983021 6.000738 1.086912 2.156284 22 H 7.441345 11.673759 5.240304 2.158016 1.087166 23 H 5.091999 9.597072 3.184269 3.399431 2.147765 24 H 5.345388 7.853575 3.102210 3.405980 3.883206 25 H 7.624207 10.302624 5.197182 2.157481 3.403093 26 H 9.076518 5.211768 9.530754 12.562019 12.947491 27 H 6.613188 3.135832 7.187108 10.663517 10.879560 28 H 7.950101 3.168899 9.623073 14.010598 13.894079 29 H 10.087331 5.231314 11.471166 15.492031 15.555220 30 H 10.565677 6.004759 11.446465 14.871269 15.155296 11 12 13 14 15 11 C 0.000000 12 C 1.401949 0.000000 13 C 2.425063 1.401589 0.000000 14 C 2.793769 2.422909 1.398047 0.000000 15 C 12.039729 10.666544 10.334242 11.442922 0.000000 16 C 10.852785 9.502919 9.288680 10.471981 1.397715 17 C 11.029152 9.742686 9.727199 10.997328 2.427732 18 C 12.367350 11.101111 11.120221 12.396983 2.793159 19 C 13.418017 12.109067 12.003830 13.223619 2.415849 20 C 13.270066 11.914087 11.649307 12.788333 1.395959 21 H 3.406276 3.887608 3.408304 2.156973 13.599268 22 H 2.153997 3.407992 3.884324 3.403492 14.047364 23 H 1.086476 2.169722 3.415877 3.880130 12.451671 24 H 3.411444 2.162495 1.086054 2.156011 9.322931 25 H 3.880910 3.405817 2.153186 1.087146 11.384924 26 H 12.080218 10.686305 10.214815 11.233322 1.086968 27 H 9.898095 8.530382 8.252761 9.412696 2.147467 28 H 12.679904 11.470613 11.612936 12.931067 3.879698 29 H 14.437469 13.142531 13.068345 14.298035 3.402605 30 H 14.192118 12.821482 12.484056 13.574709 2.156574 16 17 18 19 20 16 C 0.000000 17 C 1.402624 0.000000 18 C 2.421213 1.402551 0.000000 19 C 2.793488 2.427780 1.397545 0.000000 20 C 2.421855 2.805730 2.421612 1.396037 0.000000 21 H 12.625105 13.122869 14.519240 15.370071 14.945287 22 H 12.905081 13.143471 14.493583 15.516186 15.311459 23 H 11.204732 11.248871 12.543513 13.666189 13.625951 24 H 8.323225 8.844420 10.245038 11.068943 10.655630 25 H 10.518515 11.171465 12.573507 13.302778 12.758345 26 H 2.153390 3.409753 3.880117 3.402642 2.157663 27 H 1.086703 2.168983 3.412750 3.880061 3.399530 28 H 3.413041 2.169383 1.086684 2.146575 3.398873 29 H 3.880523 3.409996 2.153596 1.087044 2.157645 30 H 3.406658 3.892442 3.406375 2.156536 1.086712 21 22 23 24 25 21 H 0.000000 22 H 2.486650 0.000000 23 H 4.294227 2.464733 0.000000 24 H 4.302609 4.970370 4.318707 0.000000 25 H 2.486771 4.303707 4.967275 2.476029 0.000000 26 H 13.377193 14.015688 12.579153 9.165958 11.074153 27 H 11.568181 11.920248 10.304508 7.269975 9.439092 28 H 15.021239 14.826284 12.765832 10.797068 13.184649 29 H 16.441845 16.546818 14.654212 12.142542 14.386850 30 H 15.729123 16.203884 14.587648 11.465302 13.480164 26 27 28 29 30 26 H 0.000000 27 H 2.463410 0.000000 28 H 4.966666 4.323020 0.000000 29 H 4.303360 4.967104 2.462616 0.000000 30 H 2.487136 4.294315 4.293436 2.486850 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.488719 0.025516 -0.000255 2 6 0 -0.485262 0.908732 -0.000406 3 7 0 -1.315139 1.742231 -0.000555 4 6 0 0.247918 -1.273720 -0.000122 5 16 0 1.619042 -2.367969 0.000046 6 16 0 -1.299287 -2.098879 -0.000119 7 80 0 3.317196 -0.583522 -0.000026 8 80 0 -3.138482 -0.426005 -0.000021 9 6 0 -7.256398 2.255210 0.000238 10 6 0 -7.344604 0.861887 0.000649 11 6 0 -6.182850 0.084660 0.000620 12 6 0 -4.924868 0.703481 0.000142 13 6 0 -4.837537 2.102347 -0.000335 14 6 0 -6.004188 2.872710 -0.000304 15 6 0 5.432399 3.253420 0.000027 16 6 0 4.449815 2.259369 -0.000070 17 6 0 4.815728 0.905315 0.000060 18 6 0 6.175328 0.560876 0.000302 19 6 0 7.153970 1.558569 0.000395 20 6 0 6.784105 2.904718 0.000252 21 1 0 -8.161108 2.857603 0.000365 22 1 0 -8.317074 0.375850 0.000959 23 1 0 -6.270911 -0.998242 0.000948 24 1 0 -3.866861 2.589483 -0.000673 25 1 0 -5.930740 3.957372 -0.000706 26 1 0 5.138117 4.299793 -0.000061 27 1 0 3.403013 2.551135 -0.000252 28 1 0 6.484434 -0.480918 0.000432 29 1 0 8.204970 1.280966 0.000599 30 1 0 7.546550 3.679070 0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4494218 0.0502856 0.0452254 Leave Link 202 at Sun Feb 17 06:57:00 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 342 basis functions, 716 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.0122616497 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Sun Feb 17 06:57:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 342 RedAO= T NBF= 342 NBsUse= 342 1.00D-06 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1932 NPtTot= 266454 NUsed= 275209 NTot= 275225 NSgBfM= 343 343 343 343. Leave Link 302 at Sun Feb 17 06:57:09 2008, MaxMem= 222822400 cpu: 5.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Feb 17 06:57:11 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun Feb 17 06:57:14 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 275208 words used for storage of precomputed grid. IEnd= 731669 IEndB= 731669 NGot= 222822400 MDV= 222241694 LenX= 222241694 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1752.94550652426 DIIS: error= 3.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1752.94550652426 IErMin= 1 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.02D-04 OVMax= 2.69D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 E= -1752.94550707208 Delta-E= -0.000000547824 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1752.94550707208 IErMin= 2 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-01 0.108D+01 Coeff: -0.819D-01 0.108D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.77D-05 DE=-5.48D-07 OVMax= 4.06D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.11D+00 E= -1752.94550708060 Delta-E= -0.000000008512 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.94550708060 IErMin= 3 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.343D+00 0.687D+00 Coeff: -0.303D-01 0.343D+00 0.687D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=7.87D-06 DE=-8.51D-09 OVMax= 1.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.12D+00 7.37D-01 E= -1752.94550708065 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1752.94550708065 IErMin= 3 ErrMin= 1.43D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.140D+00 0.507D+00 0.366D+00 Coeff: -0.138D-01 0.140D+00 0.507D+00 0.366D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=5.92D-06 DE=-4.77D-11 OVMax= 8.42D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 1.12D+00 8.15D-01 5.34D-01 E= -1752.94550708126 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1752.94550708126 IErMin= 5 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03-0.615D-02 0.119D+00 0.210D+00 0.677D+00 Coeff: -0.559D-03-0.615D-02 0.119D+00 0.210D+00 0.677D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.38D-06 DE=-6.11D-10 OVMax= 2.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.12D+00 8.49D-01 5.76D-01 7.07D-01 E= -1752.94550708124 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1752.94550708126 IErMin= 6 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 4.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.185D-01 0.271D-01 0.102D+00 0.449D+00 0.439D+00 Coeff: 0.100D-02-0.185D-01 0.271D-01 0.102D+00 0.449D+00 0.439D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=6.41D-07 DE= 1.55D-11 OVMax= 1.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.26D-09 CP: 1.00D+00 1.12D+00 8.48D-01 5.96D-01 7.31D-01 CP: 4.26D-01 E= -1752.94550708134 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1752.94550708134 IErMin= 7 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 7.96D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.112D-01 0.794D-02 0.486D-01 0.235D+00 0.281D+00 Coeff-Com: 0.438D+00 Coeff: 0.673D-03-0.112D-01 0.794D-02 0.486D-01 0.235D+00 0.281D+00 Coeff: 0.438D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.46D-07 DE=-1.03D-10 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -1752.94550708 A.U. after 7 cycles Convg = 0.3493D-08 -V/T = 2.1405 S**2 = 0.0000 KE= 1.537026356021D+03 PE=-7.782875465337D+03 EE= 2.619891340585D+03 Leave Link 502 at Sun Feb 17 07:04:07 2008, MaxMem= 222822400 cpu: 411.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 38636 LenC2= 3950 LenP2D= 14752. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Feb 17 07:04:16 2008, MaxMem= 222822400 cpu: 7.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Feb 17 07:04:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. Leave Link 703 at Sun Feb 17 07:08:56 2008, MaxMem= 222822400 cpu: 276.0 (Enter D:\g03w\l716.exe) Dipole = 6.75856577D-01 2.50582986D-01 2.28580228D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002513 -0.000003653 0.000000753 2 6 -0.000010147 0.000008284 -0.000001184 3 7 0.000007532 -0.000008789 0.000000780 4 6 -0.000000093 0.000002515 -0.000001242 5 16 0.000000143 0.000001805 -0.000000654 6 16 0.000002767 0.000001000 0.000000630 7 80 0.000000179 -0.000000036 0.000001561 8 80 0.000000586 0.000000637 0.000002111 9 6 -0.000000425 -0.000000616 -0.000001539 10 6 -0.000000061 -0.000002394 0.000001062 11 6 0.000001067 -0.000000339 -0.000003745 12 6 -0.000001279 -0.000003114 -0.000002289 13 6 -0.000000643 -0.000001638 0.000002361 14 6 -0.000000267 -0.000001214 0.000002847 15 6 -0.000000726 0.000001427 0.000000079 16 6 -0.000000349 0.000000379 -0.000001127 17 6 0.000000649 0.000000258 0.000000207 18 6 -0.000000486 0.000002437 0.000000006 19 6 -0.000000137 0.000001658 0.000000394 20 6 -0.000000119 0.000001715 0.000002279 21 1 0.000000114 -0.000002103 -0.000004827 22 1 0.000000686 -0.000001707 0.000004224 23 1 0.000000698 -0.000001326 0.000000036 24 1 0.000000169 -0.000000584 -0.000003032 25 1 -0.000000656 -0.000001626 0.000003070 26 1 -0.000000584 0.000000924 -0.000000632 27 1 -0.000000053 0.000000683 0.000000281 28 1 0.000000147 0.000001843 -0.000000668 29 1 -0.000000402 0.000002034 -0.000000766 30 1 -0.000000825 0.000001540 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010147 RMS 0.000002418 Leave Link 716 at Sun Feb 17 07:08:58 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011405 RMS 0.000001376 Search for a local minimum. Step number 27 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 11 10 12 13 14 15 16 17 18 19 20 21 23 22 24 25 27 Trust test= 3.06D-01 RLast= 1.29D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00212 0.00218 0.00294 0.00316 0.00466 Eigenvalues --- 0.00480 0.00483 0.00487 0.00524 0.00538 Eigenvalues --- 0.00563 0.00608 0.00622 0.00711 0.00728 Eigenvalues --- 0.00856 0.01092 0.01657 0.02085 0.02164 Eigenvalues --- 0.02533 0.02545 0.02718 0.02789 0.02984 Eigenvalues --- 0.03722 0.07241 0.09605 0.10238 0.12189 Eigenvalues --- 0.13930 0.14983 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16020 0.16129 0.17195 0.18653 0.20039 Eigenvalues --- 0.21725 0.21986 0.22001 0.22003 0.22080 Eigenvalues --- 0.23456 0.23591 0.23982 0.24705 0.25028 Eigenvalues --- 0.25102 0.25173 0.26433 0.28862 0.28894 Eigenvalues --- 0.29180 0.29190 0.29197 0.29205 0.29217 Eigenvalues --- 0.29393 0.29506 0.29650 0.29751 0.29792 Eigenvalues --- 0.29818 0.30196 0.30221 0.30349 0.30480 Eigenvalues --- 0.31241 0.31677 0.32055 0.32261 0.35316 Eigenvalues --- 0.48019 0.59303 0.73759 1.273241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.34896. Iteration 1 RMS(Cart)= 0.00013046 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48462 0.00000 0.00001 -0.00001 0.00000 2.48462 R2 2.49701 0.00000 -0.00001 0.00002 0.00001 2.49702 R3 5.46755 0.00000 0.00016 -0.00023 -0.00007 5.46748 R4 2.22267 -0.00001 -0.00001 0.00001 0.00000 2.22267 R5 3.31504 0.00000 0.00000 0.00000 0.00000 3.31504 R6 3.31362 0.00000 0.00000 -0.00002 -0.00002 3.31360 R7 4.65501 0.00000 -0.00001 0.00002 0.00001 4.65502 R8 4.69822 0.00000 0.00001 -0.00002 -0.00001 4.69821 R9 3.99186 0.00000 -0.00001 0.00000 -0.00001 3.99185 R10 3.99395 0.00000 -0.00001 0.00000 0.00000 3.99395 R11 2.63827 0.00000 0.00000 -0.00001 0.00000 2.63827 R12 2.63841 0.00000 0.00000 0.00000 0.00000 2.63841 R13 2.05397 0.00000 0.00000 0.00000 0.00000 2.05396 R14 2.64140 0.00000 0.00000 0.00000 0.00000 2.64140 R15 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R16 2.64930 0.00000 0.00000 0.00000 0.00000 2.64930 R17 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R18 2.64862 0.00000 0.00000 0.00000 0.00000 2.64862 R19 2.64193 0.00000 0.00000 0.00000 0.00000 2.64193 R20 2.05235 0.00000 0.00000 0.00000 0.00000 2.05234 R21 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R22 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R23 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R24 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R25 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R26 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R27 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R28 2.64098 0.00000 0.00000 0.00000 0.00000 2.64098 R29 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R30 2.63813 0.00000 0.00000 0.00000 0.00000 2.63813 R31 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R32 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A1 2.12410 0.00000 0.00000 -0.00001 -0.00002 2.12408 A2 2.61711 0.00000 0.00003 -0.00003 0.00000 2.61711 A3 1.54197 0.00000 -0.00003 0.00005 0.00002 1.54199 A4 2.06110 0.00000 0.00001 -0.00003 -0.00002 2.06108 A5 2.24401 0.00000 0.00000 0.00001 0.00001 2.24402 A6 1.97808 0.00000 -0.00001 0.00002 0.00000 1.97809 A7 1.65786 0.00000 0.00003 -0.00004 -0.00001 1.65785 A8 1.91357 0.00000 0.00000 0.00000 0.00000 1.91357 A9 1.02226 0.00000 -0.00002 0.00002 0.00001 1.02226 A10 2.14735 0.00000 0.00002 -0.00005 -0.00003 2.14733 A11 2.96733 0.00000 -0.00003 0.00001 -0.00002 2.96731 A12 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A13 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A14 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A15 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A16 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A17 2.08848 0.00000 0.00000 -0.00001 0.00000 2.08848 A18 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A19 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A20 2.10910 0.00000 0.00000 0.00000 0.00000 2.10909 A21 2.12062 0.00000 -0.00001 0.00003 0.00002 2.12064 A22 2.07226 0.00000 0.00001 -0.00003 -0.00001 2.07225 A23 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09030 A24 2.09204 0.00000 0.00000 0.00000 0.00001 2.09205 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.09287 0.00000 0.00000 0.00000 -0.00001 2.09286 A27 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A28 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A29 2.08678 0.00000 0.00000 0.00000 0.00000 2.08678 A30 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A31 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A32 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A33 2.09807 0.00000 0.00000 0.00000 0.00001 2.09807 A34 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A35 2.10655 0.00000 0.00000 0.00000 0.00000 2.10655 A36 2.08902 0.00000 0.00001 -0.00003 -0.00002 2.08900 A37 2.11132 0.00000 -0.00001 0.00004 0.00003 2.11135 A38 2.08285 0.00000 0.00000 -0.00001 -0.00001 2.08284 A39 2.09844 0.00000 0.00000 0.00000 0.00001 2.09844 A40 2.10735 0.00000 0.00000 0.00000 0.00000 2.10734 A41 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 A42 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A43 2.08832 0.00000 0.00000 -0.00001 0.00000 2.08832 A44 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A45 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A46 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A47 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A48 3.19260 0.00000 0.00000 -0.00003 -0.00003 3.19258 A49 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A50 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D1 3.14157 0.00000 0.00002 -0.00007 -0.00005 3.14153 D2 0.00000 0.00000 0.00001 -0.00006 -0.00005 -0.00004 D3 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00005 D4 -3.14159 0.00000 -0.00001 -0.00003 -0.00004 3.14156 D5 -3.14158 0.00000 -0.00003 0.00008 0.00005 -3.14154 D6 0.00009 0.00000 -0.00003 0.00004 0.00001 0.00010 D7 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D8 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D9 0.00003 0.00000 -0.00001 0.00005 0.00004 0.00006 D10 -3.14159 0.00000 0.00001 0.00004 0.00004 -3.14154 D11 -0.00017 0.00000 0.00010 -0.00001 0.00009 -0.00007 D12 3.14145 0.00000 0.00009 0.00001 0.00009 3.14154 D13 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D14 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 D15 3.14149 0.00000 0.00006 0.00001 0.00006 3.14155 D16 -3.14136 0.00000 -0.00027 0.00014 -0.00013 -3.14149 D17 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00001 D18 3.14148 0.00000 0.00005 0.00004 0.00009 3.14157 D19 0.00014 0.00000 0.00001 0.00009 0.00010 0.00024 D20 -3.14138 0.00000 -0.00006 0.00007 0.00001 -3.14137 D21 0.00008 0.00000 -0.00001 -0.00030 -0.00032 -0.00023 D22 -3.14147 0.00000 -0.00003 -0.00033 -0.00037 3.14135 D23 -3.14148 0.00000 -0.00005 -0.00021 -0.00026 3.14144 D24 0.00015 0.00000 -0.00007 -0.00024 -0.00031 -0.00016 D25 -0.00008 0.00000 0.00002 0.00027 0.00030 0.00021 D26 3.14151 0.00000 0.00007 0.00015 0.00022 -3.14146 D27 3.14148 0.00000 0.00006 0.00018 0.00024 -3.14147 D28 -0.00011 0.00000 0.00010 0.00005 0.00016 0.00004 D29 -0.00003 0.00000 -0.00003 0.00021 0.00017 0.00014 D30 3.14159 0.00000 0.00002 0.00002 0.00004 -3.14155 D31 3.14153 0.00000 -0.00002 0.00024 0.00022 -3.14144 D32 -0.00004 0.00000 0.00004 0.00005 0.00009 0.00005 D33 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14155 D34 -0.00002 0.00000 0.00007 -0.00008 -0.00001 -0.00003 D35 0.00003 0.00000 -0.00005 0.00008 0.00003 0.00006 D36 3.14154 0.00000 0.00002 0.00011 0.00013 -3.14152 D37 3.14154 0.00000 0.00001 0.00007 0.00008 -3.14157 D38 -0.00011 0.00000 0.00008 0.00003 0.00011 0.00000 D39 0.00002 0.00000 -0.00006 0.00004 -0.00002 0.00001 D40 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D41 0.00003 0.00000 0.00001 -0.00014 -0.00013 -0.00010 D42 -3.14156 0.00000 -0.00003 -0.00002 -0.00005 3.14158 D43 -3.14150 0.00000 -0.00006 -0.00011 -0.00017 3.14152 D44 0.00009 0.00000 -0.00010 0.00002 -0.00009 0.00001 D45 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D46 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D47 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D48 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D49 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 D50 -3.14157 0.00000 0.00000 -0.00007 -0.00006 3.14155 D51 3.14157 0.00000 0.00001 0.00005 0.00006 -3.14156 D52 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D53 3.14156 0.00000 0.00002 0.00001 0.00003 3.14158 D54 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D55 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D56 -3.14159 0.00000 -0.00001 0.00000 -0.00002 3.14158 D57 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14156 D58 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D59 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00002 D60 3.14157 0.00000 0.00002 0.00004 0.00006 -3.14156 D61 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D62 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14155 D63 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D64 0.00000 0.00000 -0.00001 0.00006 0.00004 0.00004 D65 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D66 3.14157 0.00000 0.00000 0.00008 0.00009 -3.14153 D67 -3.14156 0.00000 -0.00001 -0.00010 -0.00010 3.14152 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-3.903827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3148 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3214 -DE/DX = 0.0 ! ! R3 R(1,7) 2.8933 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.7542 -DE/DX = 0.0 ! ! R6 R(4,6) 1.7535 -DE/DX = 0.0 ! ! R7 R(5,7) 2.4633 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4862 -DE/DX = 0.0 ! ! R9 R(7,17) 2.1124 -DE/DX = 0.0 ! ! R10 R(8,12) 2.1135 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3961 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3962 -DE/DX = 0.0 ! ! R13 R(9,21) 1.0869 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3978 -DE/DX = 0.0 ! ! R15 R(10,22) 1.0872 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4019 -DE/DX = 0.0 ! ! R17 R(11,23) 1.0865 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4016 -DE/DX = 0.0 ! ! R19 R(13,14) 1.398 -DE/DX = 0.0 ! ! R20 R(13,24) 1.0861 -DE/DX = 0.0 ! ! R21 R(14,25) 1.0871 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3977 -DE/DX = 0.0 ! ! R23 R(15,20) 1.396 -DE/DX = 0.0 ! ! R24 R(15,26) 1.087 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4026 -DE/DX = 0.0 ! ! R26 R(16,27) 1.0867 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4026 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3975 -DE/DX = 0.0 ! ! R29 R(18,28) 1.0867 -DE/DX = 0.0 ! ! R30 R(19,20) 1.396 -DE/DX = 0.0 ! ! R31 R(19,29) 1.087 -DE/DX = 0.0 ! ! R32 R(20,30) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.702 -DE/DX = 0.0 ! ! A2 A(2,1,7) 149.9495 -DE/DX = 0.0 ! ! A3 A(4,1,7) 88.3485 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.0921 -DE/DX = 0.0 ! ! A5 A(1,4,6) 128.5721 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.3358 -DE/DX = 0.0 ! ! A7 A(4,5,7) 94.9884 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6394 -DE/DX = 0.0 ! ! A9 A(1,7,5) 58.571 -DE/DX = 0.0 ! ! A10 A(1,7,17) 123.0343 -DE/DX = 0.0 ! ! A11 A(6,8,12) 170.0155 -DE/DX = 0.0 ! ! A12 A(10,9,14) 119.8716 -DE/DX = 0.0 ! ! A13 A(10,9,21) 120.0349 -DE/DX = 0.0 ! ! A14 A(14,9,21) 120.0935 -DE/DX = 0.0 ! ! A15 A(9,10,11) 120.1606 -DE/DX = 0.0 ! ! A16 A(9,10,22) 120.1781 -DE/DX = 0.0 ! ! A17 A(11,10,22) 119.6613 -DE/DX = 0.0 ! ! A18 A(10,11,12) 120.0237 -DE/DX = 0.0 ! ! A19 A(10,11,23) 119.134 -DE/DX = 0.0 ! ! A20 A(12,11,23) 120.8423 -DE/DX = 0.0 ! ! A21 A(8,12,11) 121.5026 -DE/DX = 0.0 ! ! A22 A(8,12,13) 118.7318 -DE/DX = 0.0 ! ! A23 A(11,12,13) 119.7656 -DE/DX = 0.0 ! ! A24 A(12,13,14) 119.8653 -DE/DX = 0.0 ! ! A25 A(12,13,24) 120.2222 -DE/DX = 0.0 ! ! A26 A(14,13,24) 119.9125 -DE/DX = 0.0 ! ! A27 A(9,14,13) 120.3132 -DE/DX = 0.0 ! ! A28 A(9,14,25) 120.1231 -DE/DX = 0.0 ! ! A29 A(13,14,25) 119.5637 -DE/DX = 0.0 ! ! A30 A(16,15,20) 120.2023 -DE/DX = 0.0 ! ! A31 A(16,15,26) 119.6243 -DE/DX = 0.0 ! ! A32 A(20,15,26) 120.1734 -DE/DX = 0.0 ! ! A33 A(15,16,17) 120.2103 -DE/DX = 0.0 ! ! A34 A(15,16,27) 119.0933 -DE/DX = 0.0 ! ! A35 A(17,16,27) 120.6964 -DE/DX = 0.0 ! ! A36 A(7,17,16) 119.692 -DE/DX = 0.0 ! ! A37 A(7,17,18) 120.9698 -DE/DX = 0.0 ! ! A38 A(16,17,18) 119.3382 -DE/DX = 0.0 ! ! A39 A(17,18,19) 120.2316 -DE/DX = 0.0 ! ! A40 A(17,18,28) 120.7421 -DE/DX = 0.0 ! ! A41 A(19,18,28) 119.0263 -DE/DX = 0.0 ! ! A42 A(18,19,20) 120.1889 -DE/DX = 0.0 ! ! A43 A(18,19,29) 119.652 -DE/DX = 0.0 ! ! A44 A(20,19,29) 120.1591 -DE/DX = 0.0 ! ! A45 A(15,20,19) 119.8287 -DE/DX = 0.0 ! ! A46 A(15,20,30) 120.0908 -DE/DX = 0.0 ! ! A47 A(19,20,30) 120.0805 -DE/DX = 0.0 ! ! A48 L(1,2,3,4,-1) 182.9227 -DE/DX = 0.0 ! ! A49 L(1,2,3,4,-2) 180.0011 -DE/DX = 0.0 ! ! A50 L(5,7,17,1,-2) 179.9954 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9989 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D3 D(7,1,4,5) -0.0012 -DE/DX = 0.0 ! ! D4 D(7,1,4,6) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -179.9994 -DE/DX = 0.0 ! ! D6 D(2,1,7,17) 0.0052 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 0.0009 -DE/DX = 0.0 ! ! D8 D(4,1,7,17) -179.9945 -DE/DX = 0.0 ! ! D9 D(1,4,5,7) 0.0015 -DE/DX = 0.0 ! ! D10 D(6,4,5,7) -179.9997 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -0.0096 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 179.9917 -DE/DX = 0.0 ! ! D13 D(4,5,7,1) -0.0007 -DE/DX = 0.0 ! ! D14 D(4,5,17,16) -0.0008 -DE/DX = 0.0 ! ! D15 D(4,5,17,18) 179.9942 -DE/DX = 0.0 ! ! D16 D(4,6,8,12) -179.9865 -DE/DX = 0.0 ! ! D17 D(1,7,17,16) -0.0036 -DE/DX = 0.0 ! ! D18 D(1,7,17,18) 179.9938 -DE/DX = 0.0 ! ! D19 D(6,8,12,11) 0.008 -DE/DX = 0.0 ! ! D20 D(6,8,12,13) -179.9875 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 0.0048 -DE/DX = 0.0 ! ! D22 D(14,9,10,22) 180.0069 -DE/DX = 0.0 ! ! D23 D(21,9,10,11) 180.0063 -DE/DX = 0.0 ! ! D24 D(21,9,10,22) 0.0084 -DE/DX = 0.0 ! ! D25 D(10,9,14,13) -0.0049 -DE/DX = 0.0 ! ! D26 D(10,9,14,25) -180.0049 -DE/DX = 0.0 ! ! D27 D(21,9,14,13) -180.0064 -DE/DX = 0.0 ! ! D28 D(21,9,14,25) -0.0064 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) -0.0016 -DE/DX = 0.0 ! ! D30 D(9,10,11,23) -180.0002 -DE/DX = 0.0 ! ! D31 D(22,10,11,12) -180.0038 -DE/DX = 0.0 ! ! D32 D(22,10,11,23) -0.0024 -DE/DX = 0.0 ! ! D33 D(10,11,12,8) 180.0031 -DE/DX = 0.0 ! ! D34 D(10,11,12,13) -0.0014 -DE/DX = 0.0 ! ! D35 D(23,11,12,8) 0.0017 -DE/DX = 0.0 ! ! D36 D(23,11,12,13) -180.0028 -DE/DX = 0.0 ! ! D37 D(8,12,13,14) -180.0031 -DE/DX = 0.0 ! ! D38 D(8,12,13,24) -0.0065 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 0.0013 -DE/DX = 0.0 ! ! D40 D(11,12,13,24) 179.9979 -DE/DX = 0.0 ! ! D41 D(12,13,14,9) 0.0018 -DE/DX = 0.0 ! ! D42 D(12,13,14,25) 180.0019 -DE/DX = 0.0 ! ! D43 D(24,13,14,9) 180.0052 -DE/DX = 0.0 ! ! D44 D(24,13,14,25) 0.0053 -DE/DX = 0.0 ! ! D45 D(20,15,16,17) 0.0002 -DE/DX = 0.0 ! ! D46 D(20,15,16,27) 180.0004 -DE/DX = 0.0 ! ! D47 D(26,15,16,17) 180.0009 -DE/DX = 0.0 ! ! D48 D(26,15,16,27) 0.0011 -DE/DX = 0.0 ! ! D49 D(16,15,20,19) -0.0008 -DE/DX = 0.0 ! ! D50 D(16,15,20,30) 180.0013 -DE/DX = 0.0 ! ! D51 D(26,15,20,19) -180.0015 -DE/DX = 0.0 ! ! D52 D(26,15,20,30) 0.0006 -DE/DX = 0.0 ! ! D53 D(15,16,17,7) 179.998 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) 0.0006 -DE/DX = 0.0 ! ! D55 D(27,16,17,7) -0.0022 -DE/DX = 0.0 ! ! D56 D(27,16,17,18) 180.0003 -DE/DX = 0.0 ! ! D57 D(7,17,18,19) -179.9981 -DE/DX = 0.0 ! ! D58 D(7,17,18,28) 0.001 -DE/DX = 0.0 ! ! D59 D(16,17,18,19) -0.0007 -DE/DX = 0.0 ! ! D60 D(16,17,18,28) -180.0016 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) 0.0001 -DE/DX = 0.0 ! ! D62 D(17,18,19,29) -180.001 -DE/DX = 0.0 ! ! D63 D(28,18,19,20) 180.001 -DE/DX = 0.0 ! ! D64 D(28,18,19,29) -0.0002 -DE/DX = 0.0 ! ! D65 D(18,19,20,15) 0.0006 -DE/DX = 0.0 ! ! D66 D(18,19,20,30) -180.0015 -DE/DX = 0.0 ! ! D67 D(29,19,20,15) 180.0018 -DE/DX = 0.0 ! ! D68 D(29,19,20,30) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 26 0.932 Angstoms. Leave Link 103 at Sun Feb 17 07:09:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.422950 0.145085 0.020702 2 6 0 -0.580790 0.994263 0.010228 3 7 0 -1.438805 1.798708 0.000404 4 6 0 0.226915 -1.161579 0.034799 5 16 0 1.634813 -2.208009 0.047874 6 16 0 -1.291035 -2.039358 0.042654 7 80 0 3.270675 -0.366379 0.029621 8 80 0 -3.186601 -0.430758 0.023205 9 6 0 -7.394175 2.107242 -0.008717 10 6 0 -7.434474 0.711798 0.006793 11 6 0 -6.246711 -0.025011 0.016069 12 6 0 -5.010725 0.636623 0.009773 13 6 0 -4.971492 2.037576 -0.005863 14 6 0 -6.163913 2.767357 -0.015067 15 6 0 5.252843 3.540743 -0.010540 16 6 0 4.304982 2.513579 -0.000536 17 6 0 4.717185 1.172977 0.014597 18 6 0 6.087812 0.875475 0.019579 19 6 0 7.031609 1.906143 0.009528 20 6 0 6.615727 3.238710 -0.005535 21 1 0 -8.319040 2.678163 -0.015806 22 1 0 -8.389676 0.192669 0.011683 23 1 0 -6.297527 -1.110232 0.028117 24 1 0 -4.018120 2.557741 -0.010795 25 1 0 -6.127763 3.853834 -0.027219 26 1 0 4.922796 4.576326 -0.022230 27 1 0 3.248777 2.769189 -0.004656 28 1 0 6.432517 -0.155022 0.031272 29 1 0 8.091522 1.664831 0.013519 30 1 0 7.351125 4.038755 -0.013309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.314804 0.000000 3 N 2.490184 1.176188 0.000000 4 C 1.321363 2.302313 3.396926 0.000000 5 S 2.646961 3.894209 5.050066 1.754242 0.000000 6 S 2.776692 3.115824 3.841143 1.753491 2.930709 7 Hg 2.893304 4.084790 5.183402 3.145925 2.463326 8 Hg 3.655196 2.970034 2.832990 3.490892 5.138605 9 C 8.059676 6.903716 5.963364 8.292653 10.007358 10 C 7.877847 6.859503 6.093395 7.887155 9.527798 11 C 6.671832 5.756875 5.142194 6.572669 8.178320 12 C 5.455874 4.444348 3.756214 5.537782 7.228870 13 C 5.716838 4.512983 3.540759 6.104071 7.853098 14 C 7.089736 5.857966 4.823398 7.502114 9.250857 15 C 5.904180 6.365240 6.914691 6.882866 6.792769 16 C 4.547569 5.116562 5.788102 5.489869 5.424531 17 C 4.415546 5.300991 6.187726 5.060937 4.575280 18 C 5.711753 6.669667 7.583053 6.204831 5.416444 19 C 6.839285 7.666821 8.471100 7.464276 6.786245 20 C 6.922549 7.538412 8.182244 7.757647 7.380996 21 H 9.101661 7.919388 6.936234 9.369074 11.088640 22 H 8.812760 7.849921 7.134011 8.722395 10.308004 23 H 6.836716 6.091822 5.663027 6.524647 8.007966 24 H 5.054207 3.776260 2.688703 5.644089 7.394016 25 H 7.527879 6.240789 5.119632 8.095687 9.849323 26 H 6.315564 6.566711 6.941587 7.414722 7.539426 27 H 3.856405 4.220920 4.786990 4.958240 5.232604 28 H 6.017065 7.106883 8.110224 6.286706 5.218525 29 H 7.817716 8.698200 9.531276 8.357098 7.529221 30 H 7.947417 8.496162 9.070880 8.820440 8.467705 6 7 8 9 10 6 S 0.000000 7 Hg 4.858829 0.000000 8 Hg 2.486190 6.457599 0.000000 9 C 7.378703 10.948027 4.913873 0.000000 10 C 6.731418 10.759331 4.398879 1.396112 0.000000 11 C 5.349489 9.523516 3.086901 2.421527 1.397768 12 C 4.582363 8.341942 2.113507 2.800696 2.424916 13 C 5.492678 8.585660 3.046203 2.423686 2.797164 14 C 6.844910 9.941516 4.369645 1.396186 2.416635 15 C 8.600157 4.381348 9.327281 12.728000 12.998894 16 C 7.214326 3.060206 8.049441 11.706214 11.876923 17 C 6.813119 2.112400 8.064854 12.147363 12.160410 18 C 7.933736 3.078728 9.365948 13.538169 13.523282 19 C 9.210563 4.394245 10.482037 14.427197 14.515303 20 C 9.506693 4.918056 10.466683 14.055517 14.275629 21 H 8.464709 11.983021 6.000738 1.086912 2.156284 22 H 7.441345 11.673759 5.240304 2.158016 1.087166 23 H 5.091999 9.597072 3.184269 3.399431 2.147765 24 H 5.345388 7.853575 3.102210 3.405980 3.883206 25 H 7.624207 10.302624 5.197182 2.157481 3.403093 26 H 9.076518 5.211768 9.530754 12.562019 12.947491 27 H 6.613188 3.135832 7.187108 10.663517 10.879560 28 H 7.950101 3.168899 9.623073 14.010598 13.894079 29 H 10.087331 5.231314 11.471166 15.492031 15.555220 30 H 10.565677 6.004759 11.446465 14.871269 15.155296 11 12 13 14 15 11 C 0.000000 12 C 1.401949 0.000000 13 C 2.425063 1.401589 0.000000 14 C 2.793769 2.422909 1.398047 0.000000 15 C 12.039729 10.666544 10.334242 11.442922 0.000000 16 C 10.852785 9.502919 9.288680 10.471981 1.397715 17 C 11.029152 9.742686 9.727199 10.997328 2.427732 18 C 12.367350 11.101111 11.120221 12.396983 2.793159 19 C 13.418017 12.109067 12.003830 13.223619 2.415849 20 C 13.270066 11.914087 11.649307 12.788333 1.395959 21 H 3.406276 3.887608 3.408304 2.156973 13.599268 22 H 2.153997 3.407992 3.884324 3.403492 14.047364 23 H 1.086476 2.169722 3.415877 3.880130 12.451671 24 H 3.411444 2.162495 1.086054 2.156011 9.322931 25 H 3.880910 3.405817 2.153186 1.087146 11.384924 26 H 12.080218 10.686305 10.214815 11.233322 1.086968 27 H 9.898095 8.530382 8.252761 9.412696 2.147467 28 H 12.679904 11.470613 11.612936 12.931067 3.879698 29 H 14.437469 13.142531 13.068345 14.298035 3.402605 30 H 14.192118 12.821482 12.484056 13.574709 2.156574 16 17 18 19 20 16 C 0.000000 17 C 1.402624 0.000000 18 C 2.421213 1.402551 0.000000 19 C 2.793488 2.427780 1.397545 0.000000 20 C 2.421855 2.805730 2.421612 1.396037 0.000000 21 H 12.625105 13.122869 14.519240 15.370071 14.945287 22 H 12.905081 13.143471 14.493583 15.516186 15.311459 23 H 11.204732 11.248871 12.543513 13.666189 13.625951 24 H 8.323225 8.844420 10.245038 11.068943 10.655630 25 H 10.518515 11.171465 12.573507 13.302778 12.758345 26 H 2.153390 3.409753 3.880117 3.402642 2.157663 27 H 1.086703 2.168983 3.412750 3.880061 3.399530 28 H 3.413041 2.169383 1.086684 2.146575 3.398873 29 H 3.880523 3.409996 2.153596 1.087044 2.157645 30 H 3.406658 3.892442 3.406375 2.156536 1.086712 21 22 23 24 25 21 H 0.000000 22 H 2.486650 0.000000 23 H 4.294227 2.464733 0.000000 24 H 4.302609 4.970370 4.318707 0.000000 25 H 2.486771 4.303707 4.967275 2.476029 0.000000 26 H 13.377193 14.015688 12.579153 9.165958 11.074153 27 H 11.568181 11.920248 10.304508 7.269975 9.439092 28 H 15.021239 14.826284 12.765832 10.797068 13.184649 29 H 16.441845 16.546818 14.654212 12.142542 14.386850 30 H 15.729123 16.203884 14.587648 11.465302 13.480164 26 27 28 29 30 26 H 0.000000 27 H 2.463410 0.000000 28 H 4.966666 4.323020 0.000000 29 H 4.303360 4.967104 2.462616 0.000000 30 H 2.487136 4.294315 4.293436 2.486850 0.000000 Stoichiometry C14H10Hg2N2S2 Framework group C1[X(C14H10Hg2N2S2)] Deg. of freedom 84 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.488719 0.025516 -0.000255 2 6 0 -0.485262 0.908732 -0.000406 3 7 0 -1.315139 1.742231 -0.000555 4 6 0 0.247918 -1.273720 -0.000122 5 16 0 1.619042 -2.367969 0.000046 6 16 0 -1.299287 -2.098879 -0.000119 7 80 0 3.317196 -0.583522 -0.000026 8 80 0 -3.138482 -0.426005 -0.000021 9 6 0 -7.256398 2.255210 0.000238 10 6 0 -7.344604 0.861887 0.000649 11 6 0 -6.182850 0.084660 0.000620 12 6 0 -4.924868 0.703481 0.000142 13 6 0 -4.837537 2.102347 -0.000335 14 6 0 -6.004188 2.872710 -0.000304 15 6 0 5.432399 3.253420 0.000027 16 6 0 4.449815 2.259369 -0.000070 17 6 0 4.815728 0.905315 0.000060 18 6 0 6.175328 0.560876 0.000302 19 6 0 7.153970 1.558569 0.000395 20 6 0 6.784105 2.904718 0.000252 21 1 0 -8.161108 2.857603 0.000365 22 1 0 -8.317074 0.375850 0.000959 23 1 0 -6.270911 -0.998242 0.000948 24 1 0 -3.866861 2.589483 -0.000673 25 1 0 -5.930740 3.957372 -0.000706 26 1 0 5.138117 4.299793 -0.000061 27 1 0 3.403013 2.551135 -0.000252 28 1 0 6.484434 -0.480918 0.000432 29 1 0 8.204970 1.280966 0.000599 30 1 0 7.546550 3.679070 0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4494218 0.0502856 0.0452254 Leave Link 202 at Sun Feb 17 07:09:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87284 -88.87138 -14.37385 -14.34084 -10.31915 Alpha occ. eigenvalues -- -10.26459 -10.21154 -10.20287 -10.19823 -10.19723 Alpha occ. eigenvalues -- -10.19496 -10.19442 -10.19396 -10.18987 -10.18658 Alpha occ. eigenvalues -- -10.18608 -10.18475 -10.18423 -7.94918 -7.94801 Alpha occ. eigenvalues -- -5.91311 -5.91191 -5.90769 -5.90685 -5.90550 Alpha occ. eigenvalues -- -5.90398 -4.56913 -4.56177 -2.66173 -2.65460 Alpha occ. eigenvalues -- -2.65380 -2.65364 -2.64656 -2.64622 -0.98473 Alpha occ. eigenvalues -- -0.90176 -0.85915 -0.84998 -0.80036 -0.75364 Alpha occ. eigenvalues -- -0.74999 -0.74415 -0.74099 -0.72316 -0.64048 Alpha occ. eigenvalues -- -0.61241 -0.60592 -0.60323 -0.59685 -0.53976 Alpha occ. eigenvalues -- -0.52882 -0.51079 -0.50167 -0.49214 -0.48850 Alpha occ. eigenvalues -- -0.48717 -0.48125 -0.47524 -0.47423 -0.47089 Alpha occ. eigenvalues -- -0.46733 -0.46141 -0.45437 -0.44973 -0.44385 Alpha occ. eigenvalues -- -0.43865 -0.43412 -0.43143 -0.42869 -0.42056 Alpha occ. eigenvalues -- -0.39698 -0.39422 -0.38131 -0.37187 -0.36924 Alpha occ. eigenvalues -- -0.36285 -0.35344 -0.34572 -0.34295 -0.33885 Alpha occ. eigenvalues -- -0.31071 -0.29324 -0.28140 -0.26432 -0.26385 Alpha occ. eigenvalues -- -0.26184 -0.25969 -0.25156 -0.25032 -0.24810 Alpha virt. eigenvalues -- -0.06811 -0.05214 -0.03291 -0.03123 -0.02648 Alpha virt. eigenvalues -- -0.02218 -0.01051 -0.00700 -0.00119 0.01081 Alpha virt. eigenvalues -- 0.01858 0.03199 0.05762 0.08042 0.08938 Alpha virt. eigenvalues -- 0.09436 0.10233 0.10697 0.10932 0.12020 Alpha virt. eigenvalues -- 0.13177 0.13637 0.14416 0.14421 0.15327 Alpha virt. eigenvalues -- 0.16174 0.16984 0.17785 0.18238 0.18561 Alpha virt. eigenvalues -- 0.19562 0.20615 0.20803 0.21330 0.22010 Alpha virt. eigenvalues -- 0.23030 0.25390 0.26828 0.27739 0.29475 Alpha virt. eigenvalues -- 0.29846 0.30739 0.30991 0.32287 0.32415 Alpha virt. eigenvalues -- 0.34103 0.34472 0.34786 0.35208 0.35243 Alpha virt. eigenvalues -- 0.36818 0.37052 0.37539 0.38251 0.39192 Alpha virt. eigenvalues -- 0.40585 0.42983 0.44578 0.46232 0.47662 Alpha virt. eigenvalues -- 0.47919 0.49761 0.50776 0.52830 0.53040 Alpha virt. eigenvalues -- 0.53699 0.54454 0.54868 0.55044 0.55338 Alpha virt. eigenvalues -- 0.55797 0.56364 0.56675 0.57193 0.58220 Alpha virt. eigenvalues -- 0.59298 0.60068 0.60114 0.60734 0.60891 Alpha virt. eigenvalues -- 0.61167 0.61625 0.62078 0.62411 0.62660 Alpha virt. eigenvalues -- 0.63428 0.63483 0.65601 0.66461 0.67739 Alpha virt. eigenvalues -- 0.67804 0.69006 0.69419 0.70169 0.71069 Alpha virt. eigenvalues -- 0.72009 0.75246 0.76153 0.76385 0.79618 Alpha virt. eigenvalues -- 0.80656 0.82988 0.83166 0.83621 0.84137 Alpha virt. eigenvalues -- 0.84429 0.84544 0.85143 0.85173 0.85947 Alpha virt. eigenvalues -- 0.86709 0.87488 0.87685 0.88698 0.88777 Alpha virt. eigenvalues -- 0.90438 0.91311 0.92087 0.94414 0.95001 Alpha virt. eigenvalues -- 0.95326 0.95686 0.96149 0.97052 0.97728 Alpha virt. eigenvalues -- 0.98027 0.98387 0.99494 1.00225 1.02157 Alpha virt. eigenvalues -- 1.04413 1.04652 1.08652 1.10018 1.10422 Alpha virt. eigenvalues -- 1.12206 1.12453 1.13781 1.16069 1.16832 Alpha virt. eigenvalues -- 1.18088 1.19140 1.22585 1.23494 1.24809 Alpha virt. eigenvalues -- 1.25731 1.27564 1.29852 1.35566 1.40245 Alpha virt. eigenvalues -- 1.40679 1.41600 1.43167 1.43450 1.44049 Alpha virt. eigenvalues -- 1.44458 1.47214 1.47693 1.47898 1.48072 Alpha virt. eigenvalues -- 1.48797 1.50157 1.51051 1.54103 1.54589 Alpha virt. eigenvalues -- 1.55735 1.59016 1.61657 1.66254 1.67279 Alpha virt. eigenvalues -- 1.67730 1.70287 1.72005 1.72389 1.73599 Alpha virt. eigenvalues -- 1.74767 1.75309 1.76614 1.78014 1.79457 Alpha virt. eigenvalues -- 1.80927 1.83502 1.85449 1.87174 1.87896 Alpha virt. eigenvalues -- 1.90256 1.90984 1.92288 1.92619 1.94112 Alpha virt. eigenvalues -- 1.97473 1.98431 1.99992 2.01734 2.03581 Alpha virt. eigenvalues -- 2.04636 2.08760 2.09421 2.10192 2.10361 Alpha virt. eigenvalues -- 2.12831 2.13432 2.14462 2.14648 2.14656 Alpha virt. eigenvalues -- 2.15476 2.15693 2.16089 2.17105 2.17993 Alpha virt. eigenvalues -- 2.28884 2.29624 2.29943 2.30468 2.31058 Alpha virt. eigenvalues -- 2.31979 2.36189 2.37066 2.52795 2.53471 Alpha virt. eigenvalues -- 2.56938 2.57236 2.58700 2.63790 2.63948 Alpha virt. eigenvalues -- 2.64739 2.66297 2.67165 2.69524 2.70836 Alpha virt. eigenvalues -- 2.72372 2.73731 2.74477 2.75592 2.76814 Alpha virt. eigenvalues -- 2.78016 2.86243 2.93837 3.01831 3.03667 Alpha virt. eigenvalues -- 3.12173 3.31870 3.36564 3.37530 6.26867 Alpha virt. eigenvalues -- 6.28272 6.42550 6.54779 6.89933 6.92203 Alpha virt. eigenvalues -- 34.71973 34.73885 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.87284 -88.87138 -14.37385 -14.34084 -10.31915 1 1 N 1S -0.00001 0.00000 0.99541 0.00046 0.00008 2 2S -0.00010 0.00003 0.03495 -0.00170 0.00037 3 2PX -0.00005 0.00004 -0.00251 -0.00036 0.00027 4 2PY -0.00001 -0.00007 -0.00032 0.00017 0.00111 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00135 -0.00005 -0.04209 0.02207 -0.00637 7 3PX -0.00008 -0.00014 0.01109 -0.00788 0.00191 8 3PY -0.00030 0.00015 -0.00321 0.00928 0.00132 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 0.00003 0.00002 -0.00005 -0.00040 0.00113 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 -0.00003 -0.00001 -0.00046 0.00020 0.00136 14 4D-2 0.00005 0.00000 -0.00025 -0.00088 -0.00044 15 2 C 1S 0.00000 -0.00001 0.00016 0.00032 -0.00008 16 2S 0.00006 -0.00012 -0.00130 -0.00142 -0.00050 17 2PX 0.00002 -0.00004 -0.00003 0.00093 0.00018 18 2PY -0.00004 0.00002 -0.00024 -0.00102 0.00003 19 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3S 0.00046 -0.00037 0.00488 0.01421 0.00028 21 3PX -0.00060 0.00045 0.01865 -0.02876 0.00309 22 3PY 0.00081 -0.00050 -0.01922 0.02714 -0.00535 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 4D 0 0.00001 0.00000 0.00098 0.00141 -0.00022 25 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 4D+2 0.00000 -0.00002 -0.00031 -0.00013 0.00003 28 4D-2 -0.00003 0.00000 0.00153 0.00237 -0.00012 29 3 N 1S 0.00001 -0.00001 -0.00085 0.99554 -0.00004 30 2S 0.00004 -0.00007 -0.00115 0.03536 -0.00045 31 2PX 0.00001 -0.00001 0.00041 0.00252 -0.00012 32 2PY 0.00004 -0.00001 -0.00071 -0.00274 -0.00008 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3S -0.00085 0.00070 0.02036 -0.05174 0.00479 35 3PX -0.00035 0.00023 0.00497 -0.01103 0.00179 36 3PY 0.00009 -0.00016 -0.00403 0.01205 -0.00045 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4D 0 0.00000 -0.00001 -0.00025 -0.00039 0.00003 39 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 4D+2 -0.00003 0.00000 -0.00006 0.00005 0.00014 42 4D-2 0.00002 -0.00001 -0.00050 -0.00076 -0.00004 43 4 C 1S -0.00003 -0.00003 0.00017 -0.00006 0.99529 44 2S -0.00007 -0.00002 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128 2S -1.82373 0.35566 129 2PX 0.05730 -0.00901 130 2PY -0.01216 -0.00013 131 2PZ -0.00001 0.00000 132 3S -1.24580 0.24455 133 3PX 0.50905 -0.08166 134 3PY -0.29389 0.04741 135 3PZ -0.00006 0.00001 136 4S -0.09918 0.02844 137 4PX -0.06161 0.01645 138 4PY 0.08113 -0.01807 139 4PZ 0.00000 0.00000 140 5D 0 -0.00613 0.00128 141 5D+1 0.00000 0.00000 142 5D-1 -0.00001 0.00000 143 5D+2 0.00271 -0.00265 144 5D-2 0.01499 -0.00341 145 6D 0 -0.00803 0.00118 146 6D+1 0.00000 0.00000 147 6D-1 0.00002 -0.00001 148 6D+2 0.00673 0.00734 149 6D-2 -0.10486 0.02176 150 7D 0 0.24894 -0.04875 151 7D+1 0.00004 -0.00001 152 7D-1 -0.00007 0.00001 153 7D+2 -0.16447 0.01460 154 7D-2 0.53882 -0.10473 155 9 C 1S -0.00440 0.00080 156 2S -0.03479 0.00627 157 2PX -0.00661 0.00143 158 2PY 0.00195 0.00006 159 2PZ 0.00000 0.00000 160 3S 0.42113 -0.07724 161 3PX 0.23171 -0.04178 162 3PY -0.14109 0.02487 163 3PZ -0.00003 0.00001 164 4D 0 -0.00858 0.00157 165 4D+1 -0.00001 0.00000 166 4D-1 -0.00001 0.00000 167 4D+2 -0.00188 0.00044 168 4D-2 0.00428 -0.00075 169 10 C 1S 0.00296 -0.00064 170 2S 0.01403 -0.00323 171 2PX -0.01907 0.00364 172 2PY 0.00546 -0.00144 173 2PZ 0.00000 0.00000 174 3S -0.65003 0.12384 175 3PX -0.30303 0.05993 176 3PY -0.07634 0.01549 177 3PZ 0.00009 -0.00002 178 4D 0 0.00087 -0.00033 179 4D+1 0.00000 0.00000 180 4D-1 0.00000 0.00000 181 4D+2 -0.00113 0.00036 182 4D-2 0.00265 -0.00065 183 11 C 1S -0.00761 0.00157 184 2S -0.05170 0.01024 185 2PX 0.01742 -0.00394 186 2PY -0.00679 0.00153 187 2PZ 0.00000 0.00000 188 3S 0.87874 -0.17893 189 3PX -0.02925 0.00041 190 3PY 0.75704 -0.14598 191 3PZ -0.00021 0.00004 192 4D 0 -0.01669 0.00346 193 4D+1 -0.00001 0.00000 194 4D-1 -0.00002 0.00000 195 4D+2 -0.01148 0.00171 196 4D-2 0.01609 -0.00289 197 12 C 1S -0.00561 0.00093 198 2S -0.06215 0.01062 199 2PX -0.06691 0.01299 200 2PY 0.03872 -0.00609 201 2PZ 0.00001 0.00000 202 3S -0.22919 0.04940 203 3PX 1.29461 -0.24782 204 3PY -0.75092 0.12195 205 3PZ -0.00010 0.00002 206 4D 0 -0.01570 0.00283 207 4D+1 0.00000 0.00000 208 4D-1 0.00001 0.00000 209 4D+2 0.01765 -0.00274 210 4D-2 -0.03986 0.00775 211 13 C 1S -0.00586 0.00089 212 2S -0.03961 0.00633 213 2PX 0.00836 -0.00078 214 2PY -0.00567 0.00031 215 2PZ 0.00000 0.00000 216 3S 0.67552 -0.10447 217 3PX -0.65646 0.11244 218 3PY -0.24817 0.04418 219 3PZ 0.00023 -0.00004 220 4D 0 -0.01448 0.00233 221 4D+1 -0.00002 0.00000 222 4D-1 -0.00002 0.00000 223 4D+2 -0.00506 0.00109 224 4D-2 0.02528 -0.00532 225 14 C 1S 0.00172 -0.00016 226 2S 0.00621 -0.00013 227 2PX -0.00842 0.00112 228 2PY 0.01466 -0.00264 229 2PZ 0.00000 0.00000 230 3S -0.57569 0.09490 231 3PX -0.00563 -0.00260 232 3PY 0.26311 -0.04193 233 3PZ -0.00008 0.00001 234 4D 0 -0.00192 0.00074 235 4D+1 0.00000 0.00000 236 4D-1 0.00000 0.00000 237 4D+2 -0.00051 0.00002 238 4D-2 -0.00094 0.00055 239 15 C 1S 0.00057 0.00212 240 2S 0.00266 0.00874 241 2PX 0.00177 0.00612 242 2PY 0.00338 0.01651 243 2PZ 0.00000 0.00000 244 3S -0.12489 -0.58823 245 3PX -0.00748 -0.03619 246 3PY 0.05973 0.26878 247 3PZ 0.00000 -0.00002 248 4D 0 0.00016 -0.00093 249 4D+1 0.00000 0.00000 250 4D-1 0.00000 0.00000 251 4D+2 -0.00008 -0.00070 252 4D-2 -0.00039 -0.00044 253 16 C 1S -0.00157 -0.00662 254 2S -0.01085 -0.04723 255 2PX -0.00160 -0.00558 256 2PY -0.00297 -0.01013 257 2PZ 0.00000 0.00000 258 3S 0.17344 0.74723 259 3PX 0.14229 0.68476 260 3PY -0.02764 -0.10987 261 3PZ 0.00002 0.00011 262 4D 0 -0.00349 -0.01521 263 4D+1 0.00000 0.00001 264 4D-1 0.00000 0.00000 265 4D+2 0.00065 0.00512 266 4D-2 -0.00405 -0.02300 267 17 C 1S -0.00113 -0.00568 268 2S -0.01277 -0.06330 269 2PX 0.00977 0.05526 270 2PY 0.01177 0.05333 271 2PZ 0.00000 0.00000 272 3S -0.04269 -0.21628 273 3PX -0.19059 -1.06798 274 3PY -0.22265 -1.03241 275 3PZ -0.00001 -0.00009 276 4D 0 -0.00309 -0.01598 277 4D+1 0.00000 0.00000 278 4D-1 0.00000 0.00000 279 4D+2 0.00070 -0.00060 280 4D-2 0.00859 0.04383 281 18 C 1S -0.00119 -0.00716 282 2S -0.00884 -0.04969 283 2PX -0.00165 -0.01316 284 2PY -0.00112 -0.00834 285 2PZ 0.00000 0.00000 286 3S 0.13760 0.81981 287 3PX -0.01794 -0.12446 288 3PY 0.13422 0.71682 289 3PZ -0.00001 -0.00007 290 4D 0 -0.00265 -0.01598 291 4D+1 0.00000 0.00001 292 4D-1 0.00000 -0.00001 293 4D+2 -0.00114 -0.00404 294 4D-2 -0.00465 -0.02101 295 19 C 1S 0.00037 0.00261 296 2S 0.00130 0.01185 297 2PX 0.00329 0.01703 298 2PY 0.00105 0.00802 299 2PZ 0.00000 0.00000 300 3S -0.11454 -0.62170 301 3PX 0.05150 0.29341 302 3PY -0.00407 -0.02215 303 3PZ 0.00001 0.00005 304 4D 0 -0.00028 0.00016 305 4D+1 0.00000 0.00000 306 4D-1 0.00000 0.00000 307 4D+2 0.00010 0.00024 308 4D-2 -0.00002 -0.00176 309 20 C 1S -0.00087 -0.00435 310 2S -0.00688 -0.03446 311 2PX 0.00065 0.00530 312 2PY 0.00121 0.00411 313 2PZ 0.00000 0.00000 314 3S 0.08215 0.41442 315 3PX -0.03807 -0.19028 316 3PY -0.03700 -0.18849 317 3PZ 0.00000 -0.00002 318 4D 0 -0.00167 -0.00846 319 4D+1 0.00000 0.00000 320 4D-1 0.00000 0.00000 321 4D+2 0.00016 0.00000 322 4D-2 -0.00095 -0.00475 323 21 H 1S 0.00842 -0.00141 324 2S 0.06930 -0.01235 325 22 H 1S -0.00441 0.00105 326 2S -0.04909 0.01034 327 23 H 1S 0.03294 -0.00626 328 2S 0.24884 -0.04703 329 24 H 1S 0.02921 -0.00477 330 2S 0.25246 -0.04557 331 25 H 1S -0.00365 0.00058 332 2S -0.03962 0.00573 333 26 H 1S -0.00099 -0.00369 334 2S -0.00964 -0.04020 335 27 H 1S 0.00630 0.03030 336 2S 0.04582 0.23067 337 28 H 1S 0.00596 0.03186 338 2S 0.04630 0.23951 339 29 H 1S -0.00057 -0.00410 340 2S -0.00726 -0.04560 341 30 H 1S 0.00168 0.00845 342 2S 0.01357 0.06858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.772148 0.386679 -0.043684 0.405380 -0.112306 -0.066710 2 C 0.386679 4.514948 0.780964 -0.050871 0.003824 -0.009992 3 N -0.043684 0.780964 6.574529 -0.005786 -0.000230 0.000517 4 C 0.405380 -0.050871 -0.005786 5.089052 0.328122 0.319987 5 S -0.112306 0.003824 -0.000230 0.328122 15.662257 -0.080233 6 S -0.066710 -0.009992 0.000517 0.319987 -0.080233 15.632574 7 Hg 0.054668 -0.003428 0.000505 -0.017055 0.230067 0.007040 8 Hg -0.008268 0.005395 0.058991 -0.008394 0.002934 0.244148 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000002 11 C 0.000000 -0.000003 0.000004 0.000000 0.000000 0.000104 12 C 0.000006 0.000253 -0.002331 0.000011 -0.000001 -0.004439 13 C -0.000003 0.000012 -0.003661 -0.000001 0.000000 0.000115 14 C 0.000000 0.000002 0.000068 0.000000 0.000000 -0.000001 15 C -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 16 C -0.000120 -0.000018 -0.000001 0.000001 0.000136 0.000000 17 C -0.000138 0.000018 0.000000 -0.000027 -0.005013 -0.000003 18 C -0.000001 0.000000 0.000000 0.000002 0.000121 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000032 24 H 0.000009 -0.000374 0.010238 0.000000 0.000000 0.000035 25 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000270 0.000040 -0.000004 0.000006 0.000045 0.000001 28 H 0.000000 0.000000 0.000000 0.000000 0.000041 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.054668 -0.008268 0.000000 0.000000 0.000000 0.000006 2 C -0.003428 0.005395 0.000000 0.000000 -0.000003 0.000253 3 N 0.000505 0.058991 0.000000 -0.000001 0.000004 -0.002331 4 C -0.017055 -0.008394 0.000000 0.000000 0.000000 0.000011 5 S 0.230067 0.002934 0.000000 0.000000 0.000000 -0.000001 6 S 0.007040 0.244148 0.000000 -0.000002 0.000104 -0.004439 7 Hg 19.127969 -0.000746 0.000000 0.000000 0.000000 0.000002 8 Hg -0.000746 19.128136 0.000126 0.004933 -0.028960 0.334862 9 C 0.000000 0.000126 4.836205 0.553518 -0.031810 -0.037390 10 C 0.000000 0.004933 0.553518 4.858305 0.532703 -0.026851 11 C 0.000000 -0.028960 -0.031810 0.532703 4.910659 0.530991 12 C 0.000002 0.334862 -0.037390 -0.026851 0.530991 4.852612 13 C 0.000000 -0.031249 -0.030742 -0.042627 -0.039616 0.528555 14 C 0.000000 0.004130 0.551135 -0.026125 -0.041864 -0.029530 15 C 0.004564 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.029755 -0.000002 0.000000 0.000000 0.000000 0.000000 17 C 0.334993 0.000005 0.000000 0.000000 0.000000 0.000000 18 C -0.028865 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.005122 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000074 0.361077 -0.043193 0.004738 0.000417 22 H 0.000000 -0.000541 -0.043107 0.357457 -0.040444 0.004640 23 H 0.000000 -0.007977 0.004396 -0.046545 0.362447 -0.045927 24 H -0.000002 -0.006120 0.004006 0.000392 0.004763 -0.041859 25 H 0.000000 -0.000436 -0.043561 0.004568 0.000699 0.004513 26 H -0.000484 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.006307 -0.000001 0.000000 0.000000 0.000000 0.000000 28 H -0.007837 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000523 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000066 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N -0.000003 0.000000 -0.000001 -0.000120 -0.000138 -0.000001 2 C 0.000012 0.000002 0.000000 -0.000018 0.000018 0.000000 3 N -0.003661 0.000068 0.000000 -0.000001 0.000000 0.000000 4 C -0.000001 0.000000 0.000000 0.000001 -0.000027 0.000002 5 S 0.000000 0.000000 -0.000001 0.000136 -0.005013 0.000121 6 S 0.000115 -0.000001 0.000000 0.000000 -0.000003 0.000000 7 Hg 0.000000 0.000000 0.004564 -0.029755 0.334993 -0.028865 8 Hg -0.031249 0.004130 0.000000 -0.000002 0.000005 0.000000 9 C -0.030742 0.551135 0.000000 0.000000 0.000000 0.000000 10 C -0.042627 -0.026125 0.000000 0.000000 0.000000 0.000000 11 C -0.039616 -0.041864 0.000000 0.000000 0.000000 0.000000 12 C 0.528555 -0.029530 0.000000 0.000000 0.000000 0.000000 13 C 4.920425 0.530512 0.000000 0.000000 0.000000 0.000000 14 C 0.530512 4.860404 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.848475 0.536184 -0.028725 -0.042319 16 C 0.000000 0.000000 0.536184 4.908048 0.525694 -0.036892 17 C 0.000000 0.000000 -0.028725 0.525694 4.846716 0.530022 18 C 0.000000 0.000000 -0.042319 -0.036892 0.530022 4.905832 19 C 0.000000 0.000000 -0.026018 -0.042684 -0.027647 0.533723 20 C 0.000000 0.000000 0.552934 -0.030815 -0.037574 -0.030935 21 H 0.004625 -0.042909 0.000000 0.000000 0.000000 0.000000 22 H 0.000633 0.004577 0.000000 0.000000 0.000000 0.000000 23 H 0.005240 0.000455 0.000000 0.000000 0.000000 0.000000 24 H 0.359870 -0.042158 0.000000 0.000000 0.000000 0.000000 25 H -0.040196 0.358509 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.358575 -0.040049 0.004576 0.000668 27 H 0.000000 0.000000 -0.043129 0.363287 -0.045516 0.004871 28 H 0.000000 0.000000 0.000451 0.005045 -0.046807 0.363409 29 H 0.000000 0.000000 0.004553 0.000647 0.004621 -0.040102 30 H 0.000000 0.000000 -0.042505 0.004673 0.000458 0.004652 19 20 21 22 23 24 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000374 3 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.010238 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 S -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000032 0.000035 7 Hg 0.005122 0.000015 0.000000 0.000000 0.000000 -0.000002 8 Hg 0.000000 0.000000 0.000074 -0.000541 -0.007977 -0.006120 9 C 0.000000 0.000000 0.361077 -0.043107 0.004396 0.004006 10 C 0.000000 0.000000 -0.043193 0.357457 -0.046545 0.000392 11 C 0.000000 0.000000 0.004738 -0.040444 0.362447 0.004763 12 C 0.000000 0.000000 0.000417 0.004640 -0.045927 -0.041859 13 C 0.000000 0.000000 0.004625 0.000633 0.005240 0.359870 14 C 0.000000 0.000000 -0.042909 0.004577 0.000455 -0.042158 15 C -0.026018 0.552934 0.000000 0.000000 0.000000 0.000000 16 C -0.042684 -0.030815 0.000000 0.000000 0.000000 0.000000 17 C -0.027647 -0.037574 0.000000 0.000000 0.000000 0.000000 18 C 0.533723 -0.030935 0.000000 0.000000 0.000000 0.000000 19 C 4.854266 0.552527 0.000000 0.000000 0.000000 0.000000 20 C 0.552527 4.833591 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.595859 -0.005831 -0.000179 -0.000159 22 H 0.000000 0.000000 -0.005831 0.597273 -0.005339 0.000016 23 H 0.000000 0.000000 -0.000179 -0.005339 0.597226 -0.000123 24 H 0.000000 0.000000 -0.000159 0.000016 -0.000123 0.536692 25 H 0.000000 0.000000 -0.005834 -0.000171 0.000017 -0.004678 26 H 0.004544 -0.042643 0.000000 0.000000 0.000000 0.000000 27 H 0.000458 0.004289 0.000000 0.000000 0.000000 0.000000 28 H -0.045317 0.004444 0.000000 0.000000 0.000000 0.000000 29 H 0.358044 -0.042736 0.000000 0.000000 0.000000 0.000000 30 H -0.042655 0.361429 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 N 0.000000 0.000000 0.000270 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000040 0.000000 0.000000 0.000000 3 N -0.000002 0.000000 -0.000004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 5 S 0.000000 0.000000 0.000045 0.000041 0.000000 0.000000 6 S 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 7 Hg 0.000000 -0.000484 -0.006307 -0.007837 -0.000523 0.000066 8 Hg -0.000436 0.000000 -0.000001 0.000000 0.000000 0.000000 9 C -0.043561 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004568 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000699 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.004513 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.040196 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.358509 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.358575 -0.043129 0.000451 0.004553 -0.042505 16 C 0.000000 -0.040049 0.363287 0.005045 0.000647 0.004673 17 C 0.000000 0.004576 -0.045516 -0.046807 0.004621 0.000458 18 C 0.000000 0.000668 0.004871 0.363409 -0.040102 0.004652 19 C 0.000000 0.004544 0.000458 -0.045317 0.358044 -0.042655 20 C 0.000000 -0.042643 0.004289 0.004444 -0.042736 0.361429 21 H -0.005834 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000171 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004678 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.592965 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.588765 -0.005148 0.000017 -0.000168 -0.005746 27 H 0.000000 -0.005148 0.576783 -0.000134 0.000017 -0.000175 28 H 0.000000 0.000017 -0.000134 0.594085 -0.005348 -0.000178 29 H 0.000000 -0.000168 0.000017 -0.005348 0.591933 -0.005763 30 H 0.000000 -0.005746 -0.000175 -0.000178 -0.005763 0.590145 Mulliken atomic charges: 1 1 N -0.387930 2 C 0.372550 3 N -0.370120 4 C -0.060427 5 S -0.029760 6 S -0.043173 7 Hg 0.329990 8 Hg 0.308961 9 C -0.123853 10 C -0.126533 11 C -0.164412 12 C -0.068534 13 C -0.161892 14 C -0.127205 15 C -0.123038 16 C -0.163379 17 C -0.055654 18 C -0.164185 19 C -0.124360 20 C -0.124525 21 H 0.131315 22 H 0.130837 23 H 0.136274 24 H 0.179452 25 H 0.133606 26 H 0.137092 27 H 0.150348 28 H 0.138128 29 H 0.134826 30 H 0.135600 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.387930 2 C 0.372550 3 N -0.370120 4 C -0.060427 5 S -0.029760 6 S -0.043173 7 Hg 0.329990 8 Hg 0.308961 9 C 0.007462 10 C 0.004304 11 C -0.028138 12 C -0.068534 13 C 0.017559 14 C 0.006401 15 C 0.014054 16 C -0.013031 17 C -0.055654 18 C -0.026057 19 C 0.010466 20 C 0.011075 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 15014.0700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7179 Y= 0.6369 Z= 0.0006 Tot= 1.8321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.5303 YY= -163.8010 ZZ= -169.6996 XY= 4.0776 XZ= -0.0006 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.4800 YY= -9.7907 ZZ= -15.6893 XY= 4.0776 XZ= -0.0006 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.5993 YYY= -74.0098 ZZZ= -0.0103 XYY= 19.6823 XXY= -15.3042 XXZ= 0.0392 XZZ= 9.2475 YZZ= -52.7485 YYZ= -0.0056 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-16247.2472 YYYY= -2823.0276 ZZZZ= -188.6798 XXXY= -20.3462 XXXZ= -0.0506 YYYX= -19.7385 YYYZ= -0.0220 ZZZX= 0.0002 ZZZY= -0.0003 XXYY= -3200.2753 XXZZ= -3400.0134 YYZZ= -563.0171 XXYZ= -0.0238 YYXZ= 0.0284 ZZXY= -32.6367 N-N= 1.873012261650D+03 E-N=-7.782875472743D+03 KE= 1.537026356021D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.87284 121.11700 2 (A)--O -88.87138 121.11708 3 (A)--O -14.37385 22.04806 4 (A)--O -14.34084 22.05195 5 (A)--O -10.31915 15.96273 6 (A)--O -10.26459 15.94981 7 (A)--O -10.21154 15.95947 8 (A)--O -10.20287 15.95947 9 (A)--O -10.19823 15.95780 10 (A)--O -10.19723 15.95781 11 (A)--O -10.19496 15.95906 12 (A)--O -10.19442 15.95641 13 (A)--O -10.19396 15.95648 14 (A)--O -10.18987 15.95782 15 (A)--O -10.18658 15.95893 16 (A)--O -10.18608 15.95617 17 (A)--O -10.18475 15.95829 18 (A)--O -10.18423 15.95608 19 (A)--O -7.94918 18.63473 20 (A)--O -7.94801 18.63488 21 (A)--O -5.91311 17.49135 22 (A)--O -5.91191 17.49287 23 (A)--O -5.90769 17.50890 24 (A)--O -5.90685 17.50740 25 (A)--O -5.90550 17.52002 26 (A)--O -5.90398 17.52031 27 (A)--O -4.56913 1.99024 28 (A)--O -4.56177 1.98998 29 (A)--O -2.66173 2.64703 30 (A)--O -2.65460 2.64687 31 (A)--O -2.65380 2.64543 32 (A)--O -2.65364 2.64470 33 (A)--O -2.64656 2.64463 34 (A)--O -2.64622 2.64580 35 (A)--O -0.98473 1.98665 36 (A)--O -0.90176 2.20378 37 (A)--O -0.85915 1.47903 38 (A)--O -0.84998 1.47917 39 (A)--O -0.80036 2.07439 40 (A)--O -0.75364 1.58709 41 (A)--O -0.74999 1.61446 42 (A)--O -0.74415 1.58812 43 (A)--O -0.74099 1.62122 44 (A)--O -0.72316 2.26540 45 (A)--O -0.64048 2.11634 46 (A)--O -0.61241 1.45251 47 (A)--O -0.60592 1.52730 48 (A)--O -0.60323 1.45526 49 (A)--O -0.59685 1.52519 50 (A)--O -0.53976 1.64263 51 (A)--O -0.52882 1.40507 52 (A)--O -0.51079 1.39246 53 (A)--O -0.50167 1.99582 54 (A)--O -0.49214 2.31973 55 (A)--O -0.48850 2.65999 56 (A)--O -0.48717 2.34107 57 (A)--O -0.48125 2.67138 58 (A)--O -0.47524 2.73361 59 (A)--O -0.47423 2.80027 60 (A)--O -0.47089 2.57761 61 (A)--O -0.46733 2.78484 62 (A)--O -0.46141 2.04249 63 (A)--O -0.45437 1.54139 64 (A)--O -0.44973 1.61763 65 (A)--O -0.44385 1.49263 66 (A)--O -0.43865 1.79686 67 (A)--O -0.43412 1.36772 68 (A)--O -0.43143 1.68518 69 (A)--O -0.42869 1.51122 70 (A)--O -0.42056 1.25079 71 (A)--O -0.39698 1.38709 72 (A)--O -0.39422 1.43303 73 (A)--O -0.38131 1.85367 74 (A)--O -0.37187 0.97243 75 (A)--O -0.36924 1.69992 76 (A)--O -0.36285 0.97068 77 (A)--O -0.35344 1.40790 78 (A)--O -0.34572 1.44965 79 (A)--O -0.34295 1.42753 80 (A)--O -0.33885 1.44038 81 (A)--O -0.31071 1.55900 82 (A)--O -0.29324 1.82138 83 (A)--O -0.28140 1.64198 84 (A)--O -0.26432 1.43129 85 (A)--O -0.26385 1.76175 86 (A)--O -0.26184 1.41122 87 (A)--O -0.25969 1.12143 88 (A)--O -0.25156 1.58793 89 (A)--O -0.25032 1.21119 90 (A)--O -0.24810 1.41186 91 (A)--V -0.06811 1.44568 92 (A)--V -0.05214 1.63815 93 (A)--V -0.03291 1.02939 94 (A)--V -0.03123 1.25027 95 (A)--V -0.02648 0.98064 96 (A)--V -0.02218 1.47745 97 (A)--V -0.01051 1.35308 98 (A)--V -0.00700 0.96184 99 (A)--V -0.00119 1.35244 100 (A)--V 0.01081 1.05457 101 (A)--V 0.01858 1.06223 102 (A)--V 0.03199 1.65286 103 (A)--V 0.05762 1.50785 104 (A)--V 0.08042 0.96598 105 (A)--V 0.08938 1.06551 106 (A)--V 0.09436 1.13860 107 (A)--V 0.10233 1.97518 108 (A)--V 0.10697 1.25302 109 (A)--V 0.10932 0.77330 110 (A)--V 0.12020 0.70838 111 (A)--V 0.13177 0.93761 112 (A)--V 0.13637 1.05771 113 (A)--V 0.14416 1.49130 114 (A)--V 0.14421 1.00599 115 (A)--V 0.15327 1.48789 116 (A)--V 0.16174 1.08787 117 (A)--V 0.16984 1.13907 118 (A)--V 0.17785 1.07855 119 (A)--V 0.18238 1.09251 120 (A)--V 0.18561 1.10895 121 (A)--V 0.19562 1.19843 122 (A)--V 0.20615 1.41715 123 (A)--V 0.20803 1.01762 124 (A)--V 0.21330 1.45788 125 (A)--V 0.22010 0.97992 126 (A)--V 0.23030 1.13358 127 (A)--V 0.25390 1.57441 128 (A)--V 0.26828 1.58586 129 (A)--V 0.27739 1.65945 130 (A)--V 0.29475 1.48007 131 (A)--V 0.29846 1.59804 132 (A)--V 0.30739 1.52537 133 (A)--V 0.30991 1.57052 134 (A)--V 0.32287 1.59267 135 (A)--V 0.32415 1.65678 136 (A)--V 0.34103 1.72055 137 (A)--V 0.34472 1.19211 138 (A)--V 0.34786 1.83335 139 (A)--V 0.35208 1.67341 140 (A)--V 0.35243 1.14814 141 (A)--V 0.36818 2.15382 142 (A)--V 0.37052 2.14792 143 (A)--V 0.37539 1.67084 144 (A)--V 0.38251 1.25460 145 (A)--V 0.39192 2.11261 146 (A)--V 0.40585 1.93290 147 (A)--V 0.42983 1.85526 148 (A)--V 0.44578 2.04883 149 (A)--V 0.46232 1.70335 150 (A)--V 0.47662 1.89417 151 (A)--V 0.47919 1.78700 152 (A)--V 0.49761 2.00216 153 (A)--V 0.50776 1.93238 154 (A)--V 0.52830 2.00492 155 (A)--V 0.53040 1.89816 156 (A)--V 0.53699 2.00607 157 (A)--V 0.54454 2.23836 158 (A)--V 0.54868 2.25766 159 (A)--V 0.55044 2.06562 160 (A)--V 0.55338 2.17382 161 (A)--V 0.55797 2.49644 162 (A)--V 0.56364 2.16723 163 (A)--V 0.56675 2.30417 164 (A)--V 0.57193 2.38021 165 (A)--V 0.58220 2.29280 166 (A)--V 0.59298 2.03286 167 (A)--V 0.60068 2.39882 168 (A)--V 0.60114 2.07576 169 (A)--V 0.60734 2.05575 170 (A)--V 0.60891 2.31249 171 (A)--V 0.61167 2.06135 172 (A)--V 0.61625 2.06469 173 (A)--V 0.62078 1.88662 174 (A)--V 0.62411 2.16361 175 (A)--V 0.62660 2.10098 176 (A)--V 0.63428 2.27211 177 (A)--V 0.63483 2.10351 178 (A)--V 0.65601 2.35131 179 (A)--V 0.66461 2.19693 180 (A)--V 0.67739 2.17876 181 (A)--V 0.67804 2.13012 182 (A)--V 0.69006 2.23013 183 (A)--V 0.69419 2.20910 184 (A)--V 0.70169 2.21322 185 (A)--V 0.71069 2.14470 186 (A)--V 0.72009 2.24661 187 (A)--V 0.75246 2.40782 188 (A)--V 0.76153 2.35148 189 (A)--V 0.76385 2.25909 190 (A)--V 0.79618 2.52618 191 (A)--V 0.80656 2.23787 192 (A)--V 0.82988 2.32557 193 (A)--V 0.83166 2.87053 194 (A)--V 0.83621 2.66581 195 (A)--V 0.84137 2.90668 196 (A)--V 0.84429 2.63404 197 (A)--V 0.84544 2.46767 198 (A)--V 0.85143 2.64159 199 (A)--V 0.85173 2.44325 200 (A)--V 0.85947 2.47010 201 (A)--V 0.86709 2.46996 202 (A)--V 0.87488 2.29207 203 (A)--V 0.87685 2.41180 204 (A)--V 0.88698 2.57210 205 (A)--V 0.88777 2.40857 206 (A)--V 0.90438 2.68189 207 (A)--V 0.91311 2.58509 208 (A)--V 0.92087 2.67321 209 (A)--V 0.94414 2.74775 210 (A)--V 0.95001 2.70299 211 (A)--V 0.95326 2.70553 212 (A)--V 0.95686 2.49068 213 (A)--V 0.96149 2.63205 214 (A)--V 0.97052 2.40339 215 (A)--V 0.97728 2.44225 216 (A)--V 0.98027 2.72081 217 (A)--V 0.98387 2.66688 218 (A)--V 0.99494 2.69033 219 (A)--V 1.00225 2.45246 220 (A)--V 1.02157 2.72384 221 (A)--V 1.04413 2.66586 222 (A)--V 1.04652 2.88997 223 (A)--V 1.08652 2.58895 224 (A)--V 1.10018 2.36887 225 (A)--V 1.10422 2.35076 226 (A)--V 1.12206 2.43267 227 (A)--V 1.12453 2.47325 228 (A)--V 1.13781 2.47674 229 (A)--V 1.16069 2.42512 230 (A)--V 1.16832 2.43844 231 (A)--V 1.18088 2.42300 232 (A)--V 1.19140 2.57650 233 (A)--V 1.22585 2.51262 234 (A)--V 1.23494 2.64669 235 (A)--V 1.24809 2.40061 236 (A)--V 1.25731 2.40039 237 (A)--V 1.27564 2.56237 238 (A)--V 1.29852 2.61810 239 (A)--V 1.35566 2.67236 240 (A)--V 1.40245 2.73436 241 (A)--V 1.40679 2.57100 242 (A)--V 1.41600 2.57071 243 (A)--V 1.43167 2.69369 244 (A)--V 1.43450 2.64848 245 (A)--V 1.44049 2.81290 246 (A)--V 1.44458 2.55470 247 (A)--V 1.47214 2.66420 248 (A)--V 1.47693 2.91392 249 (A)--V 1.47898 2.66805 250 (A)--V 1.48072 2.66385 251 (A)--V 1.48797 2.66832 252 (A)--V 1.50157 2.69190 253 (A)--V 1.51051 2.69254 254 (A)--V 1.54103 2.72956 255 (A)--V 1.54589 2.79656 256 (A)--V 1.55735 2.76451 257 (A)--V 1.59016 3.03224 258 (A)--V 1.61657 3.12694 259 (A)--V 1.66254 3.20846 260 (A)--V 1.67279 3.79409 261 (A)--V 1.67730 3.18976 262 (A)--V 1.70287 3.71383 263 (A)--V 1.72005 3.66611 264 (A)--V 1.72389 3.75834 265 (A)--V 1.73599 3.78690 266 (A)--V 1.74767 3.18838 267 (A)--V 1.75309 3.70970 268 (A)--V 1.76614 3.04076 269 (A)--V 1.78014 3.09580 270 (A)--V 1.79457 3.29081 271 (A)--V 1.80927 3.27823 272 (A)--V 1.83502 3.34924 273 (A)--V 1.85449 3.63733 274 (A)--V 1.87174 3.31206 275 (A)--V 1.87896 3.28691 276 (A)--V 1.90256 3.59498 277 (A)--V 1.90984 3.44495 278 (A)--V 1.92288 3.22431 279 (A)--V 1.92619 3.37521 280 (A)--V 1.94112 3.07811 281 (A)--V 1.97473 3.54407 282 (A)--V 1.98431 3.47842 283 (A)--V 1.99992 3.51011 284 (A)--V 2.01734 3.69397 285 (A)--V 2.03581 3.62734 286 (A)--V 2.04636 3.34093 287 (A)--V 2.08760 3.74500 288 (A)--V 2.09421 3.77398 289 (A)--V 2.10192 3.77305 290 (A)--V 2.10361 3.77304 291 (A)--V 2.12831 3.80429 292 (A)--V 2.13432 3.33193 293 (A)--V 2.14462 3.33335 294 (A)--V 2.14648 3.36235 295 (A)--V 2.14656 3.65081 296 (A)--V 2.15476 3.36049 297 (A)--V 2.15693 3.64507 298 (A)--V 2.16089 3.67454 299 (A)--V 2.17105 3.61919 300 (A)--V 2.17993 3.72363 301 (A)--V 2.28884 3.55096 302 (A)--V 2.29624 3.55590 303 (A)--V 2.29943 3.55290 304 (A)--V 2.30468 3.55507 305 (A)--V 2.31058 3.54039 306 (A)--V 2.31979 3.53991 307 (A)--V 2.36189 3.66620 308 (A)--V 2.37066 4.07621 309 (A)--V 2.52795 4.02364 310 (A)--V 2.53471 4.02814 311 (A)--V 2.56938 4.04359 312 (A)--V 2.57236 4.17792 313 (A)--V 2.58700 4.18159 314 (A)--V 2.63790 3.92104 315 (A)--V 2.63948 4.44051 316 (A)--V 2.64739 3.92132 317 (A)--V 2.66297 4.44335 318 (A)--V 2.67165 4.44052 319 (A)--V 2.69524 4.48553 320 (A)--V 2.70836 4.48173 321 (A)--V 2.72372 4.58973 322 (A)--V 2.73731 4.59623 323 (A)--V 2.74477 4.58526 324 (A)--V 2.75592 4.58819 325 (A)--V 2.76814 4.21127 326 (A)--V 2.78016 4.22381 327 (A)--V 2.86243 4.25399 328 (A)--V 2.93837 5.02531 329 (A)--V 3.01831 4.92685 330 (A)--V 3.03667 4.92700 331 (A)--V 3.12173 4.82330 332 (A)--V 3.31870 6.13691 333 (A)--V 3.36564 5.12097 334 (A)--V 3.37530 5.11222 335 (A)--V 6.26867 8.30587 336 (A)--V 6.28272 8.31519 337 (A)--V 6.42550 8.44439 338 (A)--V 6.54779 8.54360 339 (A)--V 6.89933 8.83601 340 (A)--V 6.92203 8.87101 341 (A)--V 34.71973 8.74372 342 (A)--V 34.73885 8.75188 Total kinetic energy from orbitals= 1.537026356021D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Feb 17 07:09:07 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l9999.exe) Test job not archived. 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|C14H10Hg2N2S2|PCUSER|17-Feb-2008|0||#p B3 LYP/GEN PSEUDO=READ opt GFinput GFprint iop(6/7= 3) scf=(save)||Optimi sed geometry||0,1|N,0.4229504264,0.145084741,0.0207019519|C,-0.5807903 375,0.9942628562,0.0102284923|N,-1.4388047433,1.7987084232,0.000404446 4|C,0.2269153053,-1.1615791909,0.034798656|S,1.634813295,-2.2080091908 ,0.0478743542|S,-1.291034677,-2.03935838,0.0426538903|Hg,3.2706747341, -0.3663792491,0.0296210877|Hg,-3.186600633,-0.4307583882,0.0232046749| C,-7.3941747654,2.1072422745,-0.008717217|C,-7.4344740101,0.7117980108 ,0.00679277|C,-6.2467112454,-0.0250113654,0.0160686789|C,-5.0107252476 ,0.6366226331,0.009773477|C,-4.9714916509,2.037575513,-0.0058634543|C, -6.1639130464,2.7673571125,-0.0150665408|C,5.2528432225,3.5407433006,- 0.0105397807|C,4.3049819819,2.513578947,-0.0005357879|C,4.7171851341,1 .1729765592,0.0145974459|C,6.0878118582,0.8754747838,0.0195787173|C,7. 0316090204,1.9061433032,0.0095280179|C,6.6157267458,3.2387101406,-0.00 55350078|H,-8.3190404971,2.6781633079,-0.0158057899|H,-8.3896763116,0. 1926688305,0.0116830118|H,-6.2975265828,-1.1102315216,0.0281171781|H,- 4.0181199356,2.5577410001,-0.0107945401|H,-6.1277625774,3.8538335992,- 0.0272192557|H,4.9227958113,4.5763255533,-0.0222297709|H,3.2487766552, 2.7691891809,-0.0046561063|H,6.4325173976,-0.155021621,0.0312723288|H, 8.0915223532,1.6648313634,0.0135193816|H,7.35112532,4.0387554729,-0.01 33093093||Version=IA32W-G03RevD.01|State=1-A|HF=-1752.9455071|RMSD=3.4 93e-009|RMSF=2.418e-006|Thermal=0.|Dipole=0.6668505,0.2736428,-0.00200 57|PG=C01 [X(C14H10Hg2N2S2)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 8 hours 31 minutes 20.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 17 07:09:10 2008.