Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-13590.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 17849. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 20-Jul-2008 ****************************************** %chk=Ag10pyr.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz Opt=CalcAll Geom=AllCheck Pop=Regular nosymm Density= Current Freq=Raman ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/18=1,22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=110,15=1/2; 6/18=1,19=2,22=-1,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Sun Jul 20 21:53:30 2008, MaxMem= 0 cpu: 0.2 (Enter /share/apps//g03/l101.exe) ------- Ag10pyr ------- Redundant internal coordinates taken from checkpoint file: Ag10pyr.chk Charge = 0 Multiplicity = 1 Ag,0,-0.0014283735,-0.0011115279,0.2008106486 Ag,0,0.0013640511,0.0015274777,7.1204396589 Ag,0,1.9960482922,-0.0007130922,4.8925734954 Ag,0,-1.9971802955,0.000276494,4.8913330114 Ag,0,-0.0012354511,-2.0010768296,4.8898855603 Ag,0,1.4005886236,-1.4012110548,2.436617566 Ag,0,-1.4010965703,-1.3999428749,2.4354140636 Ag,0,-1.4008940458,1.4014488448,2.4361701664 Ag,0,1.4007778512,1.4001259637,2.4370501973 Ag,0,-0.0002340928,2.0008903127,4.8905282928 N,0,-0.0000424451,-0.0001861753,-2.2819968361 C,0,-1.168192939,-0.0056303707,-2.9756397003 C,0,1.1684705361,0.0050870445,-2.9750383929 C,0,-1.2118839903,-0.005967561,-4.3810293479 H,0,-2.0793450884,-0.0097768564,-2.3839599309 C,0,1.2128993662,0.0051279188,-4.3804050011 H,0,2.0793237565,0.0093451286,-2.3829019404 C,0,0.0006929464,-0.0005165845,-5.0965572855 H,0,-2.1691446747,-0.0104253538,-4.8932395517 H,0,2.1704298934,0.0094580362,-4.8921120361 H,0,0.0009679992,-0.0006024822,-6.183240663 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Jul 20 21:53:31 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9874 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9848 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9871 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9884 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4828 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.9903 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.9938 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.9976 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.995 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.8268 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.8892 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.889 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.8269 calculate D2E/DX2 analytically ! ! R14 R(4,5) 2.8265 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.8892 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.8891 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8267 calculate D2E/DX2 analytically ! ! R18 R(5,6) 2.8885 calculate D2E/DX2 analytically ! ! R19 R(5,7) 2.8888 calculate D2E/DX2 analytically ! ! R20 R(6,7) 2.8017 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.8013 calculate D2E/DX2 analytically ! ! R22 R(7,8) 2.8014 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.8017 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.8888 calculate D2E/DX2 analytically ! ! R25 R(9,10) 2.8885 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.3586 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3586 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4061 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.4061 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.408 calculate D2E/DX2 analytically ! ! R33 R(14,19) 1.0857 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.408 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0857 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 83.1002 calculate D2E/DX2 analytically ! ! A2 A(6,1,11) 138.4447 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 83.0819 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 138.5114 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 138.455 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 138.4066 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 83.7175 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 83.7974 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 119.7478 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 119.6981 calculate D2E/DX2 analytically ! ! A11 A(5,3,9) 101.3463 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 90.1204 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 101.365 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 119.6949 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 119.6538 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 101.3747 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 90.1301 calculate D2E/DX2 analytically ! ! A18 A(7,4,10) 101.3623 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 119.5264 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 119.5791 calculate D2E/DX2 analytically ! ! A21 A(3,5,4) 89.8783 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 101.2994 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 101.3085 calculate D2E/DX2 analytically ! ! A24 A(1,6,3) 120.379 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.3449 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 101.9022 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 101.9803 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 89.9779 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 120.3979 calculate D2E/DX2 analytically ! ! A30 A(1,7,5) 120.4225 calculate D2E/DX2 analytically ! ! A31 A(4,7,6) 101.8979 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 101.9949 calculate D2E/DX2 analytically ! ! A33 A(6,7,8) 90.0218 calculate D2E/DX2 analytically ! ! A34 A(1,8,4) 120.3266 calculate D2E/DX2 analytically ! ! A35 A(1,8,10) 120.4031 calculate D2E/DX2 analytically ! ! A36 A(4,8,9) 101.8821 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 89.9771 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 101.9918 calculate D2E/DX2 analytically ! ! A39 A(1,9,3) 120.3548 calculate D2E/DX2 analytically ! ! A40 A(1,9,10) 120.3681 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 101.9199 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 90.0232 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 102.0101 calculate D2E/DX2 analytically ! ! A44 A(2,10,8) 119.6245 calculate D2E/DX2 analytically ! ! A45 A(2,10,9) 119.5587 calculate D2E/DX2 analytically ! ! A46 A(3,10,4) 89.8712 calculate D2E/DX2 analytically ! ! A47 A(3,10,8) 101.308 calculate D2E/DX2 analytically ! ! A48 A(4,10,9) 101.2853 calculate D2E/DX2 analytically ! ! A49 A(1,11,12) 120.6693 calculate D2E/DX2 analytically ! ! A50 A(1,11,13) 120.7039 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 118.6268 calculate D2E/DX2 analytically ! ! A52 A(11,12,14) 122.4821 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 116.3002 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 121.2177 calculate D2E/DX2 analytically ! ! A55 A(11,13,16) 122.4825 calculate D2E/DX2 analytically ! ! A56 A(11,13,17) 116.301 calculate D2E/DX2 analytically ! ! A57 A(16,13,17) 121.2165 calculate D2E/DX2 analytically ! ! A58 A(12,14,18) 118.7634 calculate D2E/DX2 analytically ! ! A59 A(12,14,19) 119.9307 calculate D2E/DX2 analytically ! ! A60 A(18,14,19) 121.3058 calculate D2E/DX2 analytically ! ! A61 A(13,16,18) 118.7629 calculate D2E/DX2 analytically ! ! A62 A(13,16,20) 119.9306 calculate D2E/DX2 analytically ! ! A63 A(18,16,20) 121.3064 calculate D2E/DX2 analytically ! ! A64 A(14,18,16) 118.8822 calculate D2E/DX2 analytically ! ! A65 A(14,18,21) 120.5586 calculate D2E/DX2 analytically ! ! A66 A(16,18,21) 120.5592 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -34.4302 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) 34.6548 calculate D2E/DX2 analytically ! ! D3 D(11,1,6,3) 145.4445 calculate D2E/DX2 analytically ! ! D4 D(11,1,6,5) -145.4705 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 34.5093 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,5) -34.6038 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,4) -145.5038 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,5) 145.3831 calculate D2E/DX2 analytically ! ! D9 D(6,1,8,4) -34.5497 calculate D2E/DX2 analytically ! ! D10 D(6,1,8,10) 34.5346 calculate D2E/DX2 analytically ! ! D11 D(11,1,8,4) 145.5757 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,10) -145.3401 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,3) 34.4881 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,10) -34.6049 calculate D2E/DX2 analytically ! ! D15 D(11,1,9,3) -145.4988 calculate D2E/DX2 analytically ! ! D16 D(11,1,9,10) 145.4081 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 134.8021 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) -45.1642 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 44.7117 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) -135.2546 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,12) -45.3855 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,13) 134.6482 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,12) -135.3079 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,13) 44.7258 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,6) -33.8897 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,9) 33.981 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,7) 33.8541 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,8) -33.9804 calculate D2E/DX2 analytically ! ! D29 D(10,2,5,6) 33.9593 calculate D2E/DX2 analytically ! ! D30 D(10,2,5,7) -33.8025 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,8) 33.8343 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,9) -33.958 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,4) -60.1516 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,7) -0.0974 calculate D2E/DX2 analytically ! ! D35 D(10,3,5,4) -0.0708 calculate D2E/DX2 analytically ! ! D36 D(10,3,5,7) 59.9834 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,1) 89.4837 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,7) 25.1433 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,1) 25.4925 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,7) -38.8479 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,1) -89.5798 calculate D2E/DX2 analytically ! ! D42 D(2,3,9,8) -25.183 calculate D2E/DX2 analytically ! ! D43 D(5,3,9,1) -25.5236 calculate D2E/DX2 analytically ! ! D44 D(5,3,9,8) 38.8732 calculate D2E/DX2 analytically ! ! D45 D(5,3,10,4) 0.0708 calculate D2E/DX2 analytically ! ! D46 D(5,3,10,8) -59.9761 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,4) 60.1492 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,8) 0.1023 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,3) 60.1598 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 0.1044 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,3) 0.0708 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -59.9846 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,1) -89.505 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,6) -25.059 calculate D2E/DX2 analytically ! ! D55 D(10,4,7,1) -25.5608 calculate D2E/DX2 analytically ! ! D56 D(10,4,7,6) 38.8852 calculate D2E/DX2 analytically ! ! D57 D(2,4,8,1) 89.6041 calculate D2E/DX2 analytically ! ! D58 D(2,4,8,9) 25.1713 calculate D2E/DX2 analytically ! ! D59 D(5,4,8,1) 25.5787 calculate D2E/DX2 analytically ! ! D60 D(5,4,8,9) -38.8541 calculate D2E/DX2 analytically ! ! D61 D(5,4,10,3) -0.0708 calculate D2E/DX2 analytically ! ! D62 D(5,4,10,9) 59.9782 calculate D2E/DX2 analytically ! ! D63 D(7,4,10,3) -60.163 calculate D2E/DX2 analytically ! ! D64 D(7,4,10,9) -0.114 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,1) -89.6357 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,9) -25.1514 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -25.7946 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,9) 38.6897 calculate D2E/DX2 analytically ! ! D69 D(2,5,7,1) 89.513 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,8) 25.0214 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,1) 25.7753 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,8) -38.7163 calculate D2E/DX2 analytically ! ! D73 D(3,6,7,4) -0.0192 calculate D2E/DX2 analytically ! ! D74 D(3,6,7,8) 60.2835 calculate D2E/DX2 analytically ! ! D75 D(9,6,7,4) -60.3092 calculate D2E/DX2 analytically ! ! D76 D(9,6,7,8) -0.0066 calculate D2E/DX2 analytically ! ! D77 D(5,6,9,8) -60.2755 calculate D2E/DX2 analytically ! ! D78 D(5,6,9,10) 0.0131 calculate D2E/DX2 analytically ! ! D79 D(7,6,9,8) 0.0066 calculate D2E/DX2 analytically ! ! D80 D(7,6,9,10) 60.2953 calculate D2E/DX2 analytically ! ! D81 D(5,7,8,9) 60.2854 calculate D2E/DX2 analytically ! ! D82 D(5,7,8,10) 0.0169 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,9) 0.0066 calculate D2E/DX2 analytically ! ! D84 D(6,7,8,10) -60.2619 calculate D2E/DX2 analytically ! ! D85 D(4,8,9,3) -0.0156 calculate D2E/DX2 analytically ! ! D86 D(4,8,9,6) 60.2922 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,3) -60.3144 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,6) -0.0066 calculate D2E/DX2 analytically ! ! D89 D(1,8,10,2) -89.489 calculate D2E/DX2 analytically ! ! D90 D(1,8,10,3) -25.7127 calculate D2E/DX2 analytically ! ! D91 D(7,8,10,2) -25.0912 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,3) 38.6851 calculate D2E/DX2 analytically ! ! D93 D(1,9,10,2) 89.6172 calculate D2E/DX2 analytically ! ! D94 D(1,9,10,4) 25.7538 calculate D2E/DX2 analytically ! ! D95 D(6,9,10,2) 25.1573 calculate D2E/DX2 analytically ! ! D96 D(6,9,10,4) -38.7061 calculate D2E/DX2 analytically ! ! D97 D(1,11,12,14) -179.9689 calculate D2E/DX2 analytically ! ! D98 D(1,11,12,15) 0.0305 calculate D2E/DX2 analytically ! ! D99 D(13,11,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D100 D(13,11,12,15) 179.9976 calculate D2E/DX2 analytically ! ! D101 D(1,11,13,16) 179.9676 calculate D2E/DX2 analytically ! ! D102 D(1,11,13,17) -0.0334 calculate D2E/DX2 analytically ! ! D103 D(12,11,13,16) 0.0006 calculate D2E/DX2 analytically ! ! D104 D(12,11,13,17) 179.9996 calculate D2E/DX2 analytically ! ! D105 D(11,12,14,18) 0.0028 calculate D2E/DX2 analytically ! ! D106 D(11,12,14,19) 179.9999 calculate D2E/DX2 analytically ! ! D107 D(15,12,14,18) -179.9966 calculate D2E/DX2 analytically ! ! D108 D(15,12,14,19) 0.0005 calculate D2E/DX2 analytically ! ! D109 D(11,13,16,18) -0.0004 calculate D2E/DX2 analytically ! ! D110 D(11,13,16,20) 179.9998 calculate D2E/DX2 analytically ! ! D111 D(17,13,16,18) -179.9994 calculate D2E/DX2 analytically ! ! D112 D(17,13,16,20) 0.0009 calculate D2E/DX2 analytically ! ! D113 D(12,14,18,16) -0.0025 calculate D2E/DX2 analytically ! ! D114 D(12,14,18,21) -179.9988 calculate D2E/DX2 analytically ! ! D115 D(19,14,18,16) -179.9995 calculate D2E/DX2 analytically ! ! D116 D(19,14,18,21) 0.0042 calculate D2E/DX2 analytically ! ! D117 D(13,16,18,14) 0.0014 calculate D2E/DX2 analytically ! ! D118 D(13,16,18,21) 179.9976 calculate D2E/DX2 analytically ! ! D119 D(20,16,18,14) -179.9989 calculate D2E/DX2 analytically ! ! D120 D(20,16,18,21) -0.0026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 21:53:32 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.001428 -0.001112 0.200811 2 47 0 0.001364 0.001527 7.120440 3 47 0 1.996048 -0.000713 4.892573 4 47 0 -1.997180 0.000276 4.891333 5 47 0 -0.001235 -2.001077 4.889886 6 47 0 1.400589 -1.401211 2.436618 7 47 0 -1.401097 -1.399943 2.435414 8 47 0 -1.400894 1.401449 2.436170 9 47 0 1.400778 1.400126 2.437050 10 47 0 -0.000234 2.000890 4.890528 11 7 0 -0.000042 -0.000186 -2.281997 12 6 0 -1.168193 -0.005630 -2.975640 13 6 0 1.168471 0.005087 -2.975038 14 6 0 -1.211884 -0.005968 -4.381029 15 1 0 -2.079345 -0.009777 -2.383960 16 6 0 1.212899 0.005128 -4.380405 17 1 0 2.079324 0.009345 -2.382902 18 6 0 0.000693 -0.000517 -5.096557 19 1 0 -2.169145 -0.010425 -4.893240 20 1 0 2.170430 0.009458 -4.892112 21 1 0 0.000968 -0.000602 -6.183241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919630 0.000000 3 Ag 5.099270 2.990344 0.000000 4 Ag 5.097453 2.993843 3.993229 0.000000 5 Ag 5.097773 2.997633 2.826766 2.826520 0.000000 6 Ag 2.987434 5.085636 2.889236 4.419800 2.888507 7 Ag 2.984837 5.087286 4.419963 2.889198 2.888841 8 Ag 2.987057 5.086107 4.420316 2.889060 4.422323 9 Ag 2.988380 5.084149 2.888995 4.419186 4.421563 10 Ag 5.099163 2.994989 2.826935 2.826703 4.001967 11 N 2.482808 9.402437 7.447069 7.446155 7.445768 12 C 3.383962 10.163598 8.480638 7.910532 8.198176 13 C 3.384482 10.162718 7.911020 8.479456 8.200606 14 C 4.739038 11.565285 9.812776 9.305559 9.560125 15 H 3.316452 9.729496 8.340075 7.275764 7.822573 16 C 4.739427 11.564483 9.305992 9.811715 9.562284 17 H 3.317410 9.727871 7.275959 8.338613 7.827130 18 C 5.297368 12.216997 10.186470 10.185747 10.184856 19 H 5.536102 12.208183 10.635369 9.786089 10.216265 20 H 5.536690 12.206814 9.786245 10.634136 10.219876 21 H 6.384052 13.303680 11.254066 11.253390 11.252379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801686 0.000000 8 Ag 3.962727 2.801392 0.000000 9 Ag 2.801337 3.961173 2.801672 0.000000 10 Ag 4.422474 4.422179 2.888780 2.888478 0.000000 11 N 5.117613 5.116272 5.117428 5.117868 7.446437 12 C 6.151326 5.592661 5.596580 6.154102 8.201637 13 C 5.596211 6.152217 6.150824 5.593818 8.198551 14 C 7.433171 6.960091 6.963530 7.435678 9.563334 15 H 6.106062 5.061516 5.068087 6.110746 7.828388 16 C 6.963104 7.433881 7.432854 6.961251 9.560594 17 H 5.067358 6.108649 6.105188 5.062276 7.822634 18 C 7.789119 7.788068 7.789219 7.789562 10.185652 19 H 8.270676 7.498655 7.503589 8.274488 10.221139 20 H 7.502861 8.272536 8.270170 7.499529 10.216537 21 H 8.844354 8.843367 8.844502 8.844825 11.253192 11 12 13 14 15 11 N 0.000000 12 C 1.358582 0.000000 13 C 1.358586 2.336688 0.000000 14 C 2.423743 1.406069 2.764601 0.000000 15 H 2.081823 1.086416 3.301197 2.177335 0.000000 16 C 2.423752 2.764612 1.406069 2.424809 3.850310 17 H 2.081835 3.301201 1.086415 3.850298 4.158713 18 C 2.814561 2.421696 2.421689 1.407961 3.418308 19 H 3.394657 2.163127 3.849599 1.085692 2.510886 20 H 3.394664 3.849610 2.163126 3.420744 4.934753 21 H 3.901244 3.414040 3.414038 2.172327 4.331549 16 17 18 19 20 16 C 0.000000 17 H 2.177321 0.000000 18 C 1.407960 3.418293 0.000000 19 H 3.420740 4.934741 2.179365 0.000000 20 H 1.085692 2.510864 2.179370 4.339620 0.000000 21 H 2.172332 4.331540 1.086683 2.524597 2.524615 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455263 0.0526718 0.0522217 Leave Link 202 at Sun Jul 20 21:53:32 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 21:53:32 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 21:54:27 2008, MaxMem= 6291456 cpu: 53.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 21:54:28 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Harris En= 13345.1060797548 Leave Link 401 at Sun Jul 20 21:55:30 2008, MaxMem= 6291456 cpu: 62.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot= 6291456 MDV= 5775498 LenX= 5775498 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. E= -1704.45344463228 DIIS: error= 2.89D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.45344463228 IErMin= 1 ErrMin= 2.89D-01 ErrMax= 2.89D-01 EMaxC= 1.00D-01 BMatC= 3.49D+00 BMatP= 3.49D+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= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.98D-02 MaxDP=6.95D-01 OVMax= 3.53D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-03 CP: 9.71D-01 E= -1704.78133192635 Delta-E= -0.327887294064 Rises=F Damp=T DIIS: error= 2.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.78133192635 IErMin= 2 ErrMin= 2.51D-01 ErrMax= 2.51D-01 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 3.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.357D+01 0.457D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.59D-02 MaxDP=7.54D-01 DE=-3.28D-01 OVMax= 2.28D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.00D-02 CP: 7.64D-01 3.00D+00 E= -1705.45657762922 Delta-E= -0.675245702873 Rises=F Damp=F DIIS: error= 5.99D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.45657762922 IErMin= 3 ErrMin= 5.99D-02 ErrMax= 5.99D-02 EMaxC= 1.00D-01 BMatC= 9.06D-01 BMatP= 2.37D+00 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.566D+01-0.624D+01 0.158D+01 Coeff-En: 0.250D+00 0.182D-02 0.749D+00 Coeff: 0.242D+01-0.250D+01 0.108D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.23D-03 MaxDP=1.18D-01 DE=-6.75D-01 OVMax= 3.03D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.14D-03 CP: 7.85D-01 3.00D+00 9.27D-01 E= -1706.06496808446 Delta-E= -0.608390455238 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.06496808446 IErMin= 4 ErrMin= 2.31D-02 ErrMax= 2.31D-02 EMaxC= 1.00D-01 BMatC= 1.86D-01 BMatP= 9.06D-01 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 Coeff-Com: 0.293D+01-0.330D+01 0.858D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: 0.226D+01-0.254D+01 0.704D+00 0.580D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.39D-03 MaxDP=1.98D-01 DE=-6.08D-01 OVMax= 3.45D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-03 CP: 7.77D-01 3.00D+00 9.68D-01 4.33D-01 E= -1706.18883999791 Delta-E= -0.123871913449 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.18883999791 IErMin= 5 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 1.86D-01 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: 0.142D+01-0.160D+01 0.372D+00 0.397D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.347D+00 0.653D+00 Coeff: 0.121D+01-0.137D+01 0.318D+00 0.390D+00 0.452D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.38D-03 MaxDP=9.45D-02 DE=-1.24D-01 OVMax= 2.14D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 7.76D-01 3.00D+00 9.70D-01 6.56D-01 3.79D-01 E= -1706.27826841307 Delta-E= -0.089428415167 Rises=F Damp=F DIIS: error= 7.20D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.27826841307 IErMin= 6 ErrMin= 7.20D-03 ErrMax= 7.20D-03 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 7.12D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02 Coeff-Com: 0.449D+00-0.510D+00 0.486D-01 0.145D+00 0.321D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.821D-01 0.918D+00 Coeff: 0.417D+00-0.473D+00 0.451D-01 0.134D+00 0.304D+00 0.573D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=4.46D-02 DE=-8.94D-02 OVMax= 8.44D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.81D-04 CP: 7.77D-01 3.00D+00 9.72D-01 6.46D-01 6.59D-01 CP: 6.31D-01 E= -1706.29112994943 Delta-E= -0.012861536359 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29112994943 IErMin= 7 ErrMin= 4.18D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: 0.940D-01-0.106D+00-0.313D-01 0.149D-01 0.112D+00 0.435D+00 Coeff-Com: 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.229D+00 Coeff-En: 0.771D+00 Coeff: 0.900D-01-0.101D+00-0.300D-01 0.143D-01 0.107D+00 0.426D+00 Coeff: 0.494D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.45D-04 MaxDP=1.34D-02 DE=-1.29D-02 OVMax= 2.69D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 7.77D-01 3.00D+00 9.69D-01 6.53D-01 6.29D-01 CP: 8.00D-01 5.21D-01 E= -1706.29556784581 Delta-E= -0.004437896378 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29556784581 IErMin= 8 ErrMin= 4.76D-04 ErrMax= 4.76D-04 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 2.94D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: 0.409D-01-0.461D-01-0.115D-01-0.221D-03 0.255D-01 0.149D+00 Coeff-Com: 0.210D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.407D-01-0.458D-01-0.114D-01-0.220D-03 0.254D-01 0.149D+00 Coeff: 0.209D+00 0.634D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=2.54D-03 DE=-4.44D-03 OVMax= 5.40D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.20D-05 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.17D-01 CP: 8.06D-01 5.41D-01 8.93D-01 E= -1706.29561384018 Delta-E= -0.000045994375 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29561384018 IErMin= 9 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 5.34D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.296D-01-0.334D-01-0.361D-03-0.341D-02-0.118D-02 0.318D-01 Coeff-Com: 0.698D-01 0.445D+00 0.462D+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 0.209D+00 0.791D+00 Coeff: 0.295D-01-0.333D-01-0.360D-03-0.340D-02-0.117D-02 0.317D-01 Coeff: 0.695D-01 0.444D+00 0.464D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=1.36D-03 DE=-4.60D-05 OVMax= 1.64D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 7.77D-01 3.00D+00 9.69D-01 6.56D-01 6.22D-01 CP: 8.02D-01 5.59D-01 9.30D-01 6.51D-01 E= -1706.29563999644 Delta-E= -0.000026156251 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29563999644 IErMin=10 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 2.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.207D-01-0.234D-01 0.991D-03-0.294D-02-0.184D-02 0.786D-02 Coeff-Com: 0.228D-01 0.165D+00 0.224D+00 0.587D+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 0.100D+01 Coeff: 0.207D-01-0.233D-01 0.989D-03-0.294D-02-0.184D-02 0.784D-02 Coeff: 0.227D-01 0.164D+00 0.224D+00 0.588D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=9.93D-04 DE=-2.62D-05 OVMax= 1.18D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 7.77D-01 3.00D+00 9.69D-01 6.56D-01 6.24D-01 CP: 8.04D-01 5.62D-01 9.56D-01 6.51D-01 7.87D-01 E= -1706.29564442000 Delta-E= -0.000004423563 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29564442000 IErMin=11 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 5.29D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.877D-02-0.989D-02 0.348D-03-0.131D-02 0.533D-04 0.117D-02 Coeff-Com: -0.272D-02-0.492D-01-0.234D-01 0.195D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.876D-02-0.988D-02 0.347D-03-0.131D-02 0.532D-04 0.117D-02 Coeff: -0.272D-02-0.491D-01-0.234D-01 0.195D+00 0.881D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=5.27D-04 DE=-4.42D-06 OVMax= 3.39D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 7.77D-01 3.00D+00 9.69D-01 6.56D-01 6.25D-01 CP: 8.07D-01 5.65D-01 9.73D-01 6.46D-01 8.64D-01 CP: 1.47D+00 E= -1706.29564638002 Delta-E= -0.000001960023 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29564638002 IErMin=12 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.306D-02-0.420D-04-0.214D-03 0.701D-03 0.826D-03 Coeff-Com: -0.455D-02-0.692D-01-0.632D-01-0.383D-01 0.489D+00 0.685D+00 Coeff: 0.271D-02-0.306D-02-0.420D-04-0.214D-03 0.701D-03 0.826D-03 Coeff: -0.455D-02-0.692D-01-0.632D-01-0.383D-01 0.489D+00 0.685D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.22D-04 DE=-1.96D-06 OVMax= 1.12D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.65D-01 9.77D-01 6.66D-01 8.99D-01 CP: 1.62D+00 1.06D+00 E= -1706.29564673214 Delta-E= -0.000000352115 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.29564673214 IErMin=13 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.751D-03-0.795D-04 0.706D-05 0.371D-03 0.528D-03 Coeff-Com: -0.127D-02-0.279D-01-0.277D-01-0.459D-01 0.992D-01 0.330D+00 Coeff-Com: 0.673D+00 Coeff: 0.667D-03-0.751D-03-0.795D-04 0.706D-05 0.371D-03 0.528D-03 Coeff: -0.127D-02-0.279D-01-0.277D-01-0.459D-01 0.992D-01 0.330D+00 Coeff: 0.673D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=6.80D-05 DE=-3.52D-07 OVMax= 6.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.66D-01 9.78D-01 6.66D-01 9.14D-01 CP: 1.67D+00 1.13D+00 1.03D+00 E= -1706.29564677262 Delta-E= -0.000000040487 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.29564677262 IErMin=14 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.229D-03-0.372D-04 0.164D-04 0.133D-03 0.299D-03 Coeff-Com: -0.154D-03-0.818D-02-0.842D-02-0.239D-01 0.112D-03 0.111D+00 Coeff-Com: 0.368D+00 0.561D+00 Coeff: 0.203D-03-0.229D-03-0.372D-04 0.164D-04 0.133D-03 0.299D-03 Coeff: -0.154D-03-0.818D-02-0.842D-02-0.239D-01 0.112D-03 0.111D+00 Coeff: 0.368D+00 0.561D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=1.57D-05 DE=-4.05D-08 OVMax= 2.75D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.66D-01 9.79D-01 6.66D-01 9.11D-01 CP: 1.69D+00 1.16D+00 1.11D+00 6.67D-01 E= -1706.29564677539 Delta-E= -0.000000002761 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.29564677539 IErMin=15 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-04-0.624D-04-0.117D-04 0.869D-05 0.267D-04 0.159D-03 Coeff-Com: 0.176D-03-0.441D-03-0.647D-03-0.971D-02-0.220D-01 0.179D-01 Coeff-Com: 0.147D+00 0.450D+00 0.418D+00 Coeff: 0.555D-04-0.624D-04-0.117D-04 0.869D-05 0.267D-04 0.159D-03 Coeff: 0.176D-03-0.441D-03-0.647D-03-0.971D-02-0.220D-01 0.179D-01 Coeff: 0.147D+00 0.450D+00 0.418D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.33D-06 DE=-2.76D-09 OVMax= 1.36D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.66D-01 9.79D-01 6.66D-01 9.09D-01 CP: 1.69D+00 1.18D+00 1.10D+00 7.85D-01 5.06D-01 E= -1706.29564677756 Delta-E= -0.000000002175 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1706.29564677756 IErMin=16 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.187D-04-0.249D-05 0.144D-05 0.290D-05 0.554D-04 Coeff-Com: 0.951D-04 0.429D-03 0.284D-03-0.219D-02-0.926D-02-0.809D-03 Coeff-Com: 0.291D-01 0.132D+00 0.158D+00 0.692D+00 Coeff: 0.165D-04-0.187D-04-0.249D-05 0.144D-05 0.290D-05 0.554D-04 Coeff: 0.951D-04 0.429D-03 0.284D-03-0.219D-02-0.926D-02-0.809D-03 Coeff: 0.291D-01 0.132D+00 0.158D+00 0.692D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.58D-06 DE=-2.17D-09 OVMax= 1.44D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.66D-01 9.79D-01 6.66D-01 9.09D-01 CP: 1.69D+00 1.18D+00 1.11D+00 7.92D-01 5.44D-01 CP: 9.66D-01 E= -1706.29564677850 Delta-E= -0.000000000938 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1706.29564677850 IErMin=17 ErrMin= 9.54D-08 ErrMax= 9.54D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06-0.225D-06 0.147D-06-0.279D-06-0.226D-05 0.100D-04 Coeff-Com: 0.317D-04 0.326D-03 0.254D-03 0.102D-03-0.253D-02-0.343D-02 Coeff-Com: -0.505D-02 0.112D-01 0.306D-01 0.394D+00 0.575D+00 Coeff: 0.181D-06-0.225D-06 0.147D-06-0.279D-06-0.226D-05 0.100D-04 Coeff: 0.317D-04 0.326D-03 0.254D-03 0.102D-03-0.253D-02-0.343D-02 Coeff: -0.505D-02 0.112D-01 0.306D-01 0.394D+00 0.575D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=4.88D-07 DE=-9.38D-10 OVMax= 5.00D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 5.26D-09 CP: 7.77D-01 3.00D+00 9.69D-01 6.57D-01 6.26D-01 CP: 8.08D-01 5.66D-01 9.79D-01 6.66D-01 9.09D-01 CP: 1.69D+00 1.18D+00 1.11D+00 7.99D-01 5.48D-01 CP: 9.88D-01 8.96D-01 E= -1706.29564677802 Delta-E= 0.000000000480 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1706.29564677850 IErMin=18 ErrMin= 1.61D-08 ErrMax= 1.61D-08 EMaxC= 1.00D-01 BMatC= 5.63D-14 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-06 0.103D-05 0.175D-06-0.193D-06-0.122D-05 0.159D-05 Coeff-Com: 0.933D-05 0.122D-03 0.987D-04 0.170D-03-0.599D-03-0.153D-02 Coeff-Com: -0.395D-02-0.280D-02 0.451D-02 0.141D+00 0.270D+00 0.593D+00 Coeff: -0.917D-06 0.103D-05 0.175D-06-0.193D-06-0.122D-05 0.159D-05 Coeff: 0.933D-05 0.122D-03 0.987D-04 0.170D-03-0.599D-03-0.153D-02 Coeff: -0.395D-02-0.280D-02 0.451D-02 0.141D+00 0.270D+00 0.593D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=9.38D-08 DE= 4.80D-10 OVMax= 2.81D-07 SCF Done: E(RB+HF-LYP) = -1706.29564678 A.U. after 18 cycles Convg = 0.3099D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514707033D+02 PE=-1.023204255253D+04 EE= 4.477920930229D+03 Leave Link 502 at Sun Jul 20 22:37:22 2008, MaxMem= 6291456 cpu: 2499.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031876D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882858D-01 Leave Link 801 at Sun Jul 20 22:37:23 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 22:38:44 2008, MaxMem= 6291456 cpu: 80.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 22:38:44 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291286. G2DrvN: will do 11 centers at a time, making 2 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 10. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 11 through 21. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 23:56:12 2008, MaxMem= 6291456 cpu: 4646.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291265 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 38 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 431 with in-core refinement. Isotropic polarizability for W= 0.000000 498.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 21 02:25:31 2008, MaxMem= 6291456 cpu: 8853.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30795 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27573 -0.21900 -0.19404 -0.19386 -0.13404 1 1 Ag 1S 0.00073 0.00036 0.00000 0.00000 0.00748 2 2S -0.17974 -0.21783 -0.00004 -0.00002 0.31650 3 3S -0.07815 -0.02846 0.00012 0.00010 0.06733 4 4PX 0.00003 -0.00003 0.02490 0.00117 0.00013 5 4PY 0.00002 -0.00002 -0.00113 0.02412 0.00010 6 4PZ -0.03226 0.04763 0.00002 0.00001 -0.03188 7 5PX -0.00004 0.00004 -0.04961 -0.00233 -0.00020 8 5PY -0.00003 0.00003 0.00221 -0.04728 -0.00015 9 5PZ 0.05162 -0.06712 -0.00002 -0.00001 0.03350 10 6PX -0.00004 0.00002 0.00259 0.00012 -0.00025 11 6PY 0.00004 -0.00002 -0.00025 0.00556 -0.00008 12 6PZ -0.01229 0.00564 0.00005 0.00004 -0.04735 13 7D 0 0.65402 -0.07602 -0.00015 -0.00014 0.08458 14 7D+1 -0.00098 0.00000 0.09938 0.00464 0.00014 15 7D-1 -0.00071 -0.00001 -0.00474 0.10067 0.00012 16 7D+2 -0.00964 0.00460 0.00003 -0.00003 -0.00387 17 7D-2 -0.00007 0.00007 0.00003 0.00003 -0.00006 18 8D 0 0.18562 -0.02172 -0.00005 -0.00004 0.02198 19 8D+1 -0.00025 0.00001 0.03019 0.00141 0.00003 20 8D-1 -0.00018 0.00001 -0.00144 0.03072 0.00003 21 8D+2 -0.00159 0.00022 0.00001 -0.00001 0.00078 22 8D-2 -0.00001 0.00001 0.00000 0.00000 0.00000 23 2 Ag 1S -0.00027 -0.00006 0.00000 0.00000 0.01184 24 2S 0.01660 0.27969 0.00007 0.00006 0.39244 25 3S 0.01693 0.07108 -0.00006 -0.00006 0.21566 26 4PX 0.00000 -0.00002 0.02273 0.00107 -0.00010 27 4PY 0.00000 -0.00001 -0.00107 0.02290 -0.00007 28 4PZ 0.00323 0.03040 -0.00001 -0.00001 -0.00525 29 5PX 0.00001 0.00000 -0.04205 -0.00198 0.00009 30 5PY 0.00000 0.00000 0.00198 -0.04237 0.00007 31 5PZ -0.00842 -0.03135 0.00003 0.00003 0.04652 32 6PX 0.00001 0.00000 0.00155 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3S 0.08329 114 4PX 1.99804 115 4PY 1.99804 116 4PZ 1.99849 117 5PX 0.09120 118 5PY 0.09110 119 5PZ 0.18647 120 6PX -0.00401 121 6PY -0.00287 122 6PZ 0.00370 123 7D 0 1.67290 124 7D+1 1.67967 125 7D-1 1.67970 126 7D+2 1.67546 127 7D-2 1.68800 128 8D 0 0.29365 129 8D+1 0.29475 130 8D-1 0.29465 131 8D+2 0.29152 132 8D-2 0.29820 133 7 Ag 1S 1.98733 134 2S 0.67824 135 3S 0.08220 136 4PX 1.99804 137 4PY 1.99804 138 4PZ 1.99849 139 5PX 0.09112 140 5PY 0.09115 141 5PZ 0.18719 142 6PX -0.00409 143 6PY -0.00284 144 6PZ 0.00364 145 7D 0 1.67288 146 7D+1 1.67965 147 7D-1 1.67970 148 7D+2 1.67546 149 7D-2 1.68799 150 8D 0 0.29363 151 8D+1 0.29475 152 8D-1 0.29463 153 8D+2 0.29152 154 8D-2 0.29819 155 8 Ag 1S 1.98733 156 2S 0.67846 157 3S 0.08320 158 4PX 1.99804 159 4PY 1.99804 160 4PZ 1.99849 161 5PX 0.09111 162 5PY 0.09118 163 5PZ 0.18660 164 6PX -0.00409 165 6PY -0.00281 166 6PZ 0.00349 167 7D 0 1.67290 168 7D+1 1.67964 169 7D-1 1.67973 170 7D+2 1.67546 171 7D-2 1.68800 172 8D 0 0.29364 173 8D+1 0.29477 174 8D-1 0.29462 175 8D+2 0.29152 176 8D-2 0.29820 177 9 Ag 1S 1.98733 178 2S 0.67877 179 3S 0.08307 180 4PX 1.99804 181 4PY 1.99804 182 4PZ 1.99849 183 5PX 0.09117 184 5PY 0.09120 185 5PZ 0.18603 186 6PX -0.00401 187 6PY -0.00279 188 6PZ 0.00395 189 7D 0 1.67290 190 7D+1 1.67966 191 7D-1 1.67970 192 7D+2 1.67546 193 7D-2 1.68800 194 8D 0 0.29366 195 8D+1 0.29477 196 8D-1 0.29465 197 8D+2 0.29152 198 8D-2 0.29820 199 10 Ag 1S 1.98775 200 2S 0.67571 201 3S 0.10552 202 4PX 1.99804 203 4PY 1.99804 204 4PZ 1.99842 205 5PX 0.10687 206 5PY 0.06810 207 5PZ 0.17276 208 6PX -0.00337 209 6PY -0.00360 210 6PZ -0.00228 211 7D 0 1.67441 212 7D+1 1.67341 213 7D-1 1.68800 214 7D+2 1.68783 215 7D-2 1.67588 216 8D 0 0.29326 217 8D+1 0.29523 218 8D-1 0.29437 219 8D+2 0.29872 220 8D-2 0.29182 221 11 N 1S 1.99873 222 2S 0.86886 223 3S 0.74208 224 4PX 0.95223 225 4PY 0.84470 226 4PZ 1.16231 227 5PX -0.09888 228 5PY 0.32915 229 5PZ 0.31949 230 12 C 1S 1.99813 231 2S 0.76028 232 3S 0.48522 233 4PX 0.91424 234 4PY 0.73433 235 4PZ 0.93484 236 5PX 0.11136 237 5PY 0.21005 238 5PZ 0.06364 239 13 C 1S 1.99813 240 2S 0.76028 241 3S 0.48522 242 4PX 0.91417 243 4PY 0.73435 244 4PZ 0.93489 245 5PX 0.11135 246 5PY 0.21007 247 5PZ 0.06377 248 14 C 1S 1.99818 249 2S 0.74889 250 3S 0.50646 251 4PX 0.94905 252 4PY 0.74653 253 4PZ 0.92511 254 5PX 0.08323 255 5PY 0.24821 256 5PZ -0.02682 257 15 H 1S 0.52211 258 2S 0.23249 259 16 C 1S 1.99818 260 2S 0.74889 261 3S 0.50644 262 4PX 0.94907 263 4PY 0.74653 264 4PZ 0.92509 265 5PX 0.08335 266 5PY 0.24821 267 5PZ -0.02694 268 17 H 1S 0.52212 269 2S 0.23252 270 18 C 1S 1.99817 271 2S 0.75480 272 3S 0.50175 273 4PX 0.92508 274 4PY 0.71201 275 4PZ 0.96019 276 5PX -0.06087 277 5PY 0.23087 278 5PZ 0.14444 279 19 H 1S 0.51937 280 2S 0.24205 281 20 H 1S 0.51937 282 2S 0.24206 283 21 H 1S 0.52080 284 2S 0.23631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089887 2 Ag -0.008757 18.957049 0.086089 0.085710 0.075602 -0.005519 3 Ag -0.001491 0.086089 18.628681 0.016833 0.051500 0.057887 4 Ag -0.001594 0.085710 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002794 0.075602 0.051500 0.051901 18.628242 0.061006 6 Ag 0.089887 -0.005519 0.057887 0.012731 0.061006 18.632526 7 Ag 0.090141 -0.005416 0.012759 0.057708 0.060764 0.047971 8 Ag 0.089852 -0.005439 0.012757 0.057965 0.013086 0.017428 9 Ag 0.089864 -0.005643 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002829 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090141 0.089852 0.089864 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005439 -0.005643 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632005 0.056657 0.017357 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632302 0.048192 0.060836 -0.004323 0.002214 9 Ag 0.017357 0.048192 18.632793 0.060844 -0.004522 -0.002545 10 Ag 0.013108 0.060836 0.060844 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281209 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281286 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089148 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059775 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.158737 2 Ag -0.326925 3 Ag 0.053044 4 Ag 0.052219 5 Ag 0.049612 6 Ag 0.036188 7 Ag 0.036120 8 Ag 0.036241 9 Ag 0.035821 10 Ag 0.050269 11 N -0.560653 12 C 0.115679 13 C 0.115608 14 C -0.116313 15 H 0.091286 16 C -0.116397 17 H 0.091124 18 C 0.073687 19 H 0.040417 20 H 0.040384 21 H 0.043850 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.158737 2 Ag -0.326925 3 Ag 0.053044 4 Ag 0.052219 5 Ag 0.049612 6 Ag 0.036188 7 Ag 0.036120 8 Ag 0.036241 9 Ag 0.035821 10 Ag 0.050269 11 N -0.560653 12 C 0.206965 13 C 0.206732 14 C -0.075895 15 H 0.000000 16 C -0.076014 17 H 0.000000 18 C 0.117537 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.4907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0009 Z= -9.6226 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3550 YY= -236.6857 ZZ= -240.7661 XY= 0.0428 XZ= -0.0415 YZ= -0.0297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2473 YY= -2.0834 ZZ= -6.1638 XY= 0.0428 XZ= -0.0415 YZ= -0.0297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1722 YYY= 0.0295 ZZZ= -2221.1702 XYY= 0.0508 XXY= 0.0054 XXZ= -627.8298 XZZ= -0.2638 YZZ= -0.2741 YYZ= -588.1846 XYZ= -0.1904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.1736 YYYY= -2207.0656 ZZZZ=-25229.1504 XXXY= -0.1469 XXXZ= -0.0485 YYYX= -0.4807 YYYZ= -0.9499 ZZZX= -2.5148 ZZZY= -2.8519 XXYY= -782.6887 XXZZ= -4263.3387 YYZZ= -4384.9683 XXYZ= -0.3067 YYXZ= -0.0169 ZZXY= 0.5878 N-N= 3.261274504824D+03 E-N=-1.023204255768D+04 KE= 7.865514707033D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27573 2.69714 113 O -0.21900 0.95061 114 O -0.19404 0.88905 115 O -0.19386 0.89153 116 O -0.13404 0.70016 117 V -0.08916 0.57971 118 V -0.08869 0.59507 119 V -0.07546 0.50240 120 V -0.07513 0.50407 121 V -0.06704 1.53645 Total kinetic energy from orbitals= 7.865514707034D+02 Exact polarizability: 410.854 0.176 377.894 0.115 0.115 707.123 Approx polarizability:1091.855 0.3461004.305 0.179 0.1561513.025 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 21 02:25:33 2008, MaxMem= 6291456 cpu: 1.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41214. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 21 02:28:27 2008, MaxMem= 6291456 cpu: 172.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 21 02:28:27 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jul 21 03:53:13 2008, MaxMem= 6291456 cpu: 5085.1 (Enter /share/apps//g03/l716.exe) Dipole = 1.83766153D-04-3.62086565D-04-3.78582133D+00 Polarizability= 4.10854418D+02 1.75686170D-01 3.77893847D+02 1.14626532D-01 1.14501899D-01 7.07122634D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022292 -0.000015004 0.000083763 2 47 0.000011335 0.000009671 -0.000017746 3 47 -0.000039262 -0.000002434 0.000028886 4 47 0.000030284 -0.000001528 0.000020608 5 47 -0.000003485 -0.000068758 0.000024156 6 47 0.000043975 -0.000025951 -0.000036217 7 47 -0.000033186 -0.000021888 -0.000041970 8 47 -0.000036413 0.000027299 -0.000037434 9 47 0.000044487 0.000032248 -0.000034779 10 47 -0.000002992 0.000061621 0.000032796 11 7 0.000010103 0.000002899 0.000022427 12 6 -0.000073598 0.000003127 -0.000058549 13 6 0.000071079 0.000001683 -0.000059588 14 6 0.000040728 -0.000004983 0.000021778 15 1 0.000011381 -0.000000755 0.000022994 16 6 -0.000039532 -0.000003536 0.000022965 17 1 -0.000011248 0.000000429 0.000022702 18 6 -0.000001437 0.000007227 -0.000010529 19 1 -0.000011653 0.000000346 -0.000004551 20 1 0.000011151 0.000000697 -0.000005387 21 1 0.000000574 -0.000002412 0.000003677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083763 RMS 0.000031193 Leave Link 716 at Mon Jul 21 03:53:14 2008, MaxMem= 6291456 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042580 RMS 0.000009858 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00179 -0.00169 -0.00004 0.00006 0.00041 Eigenvalues --- 0.00119 0.00121 0.00225 0.00408 0.00608 Eigenvalues --- 0.00617 0.00624 0.00721 0.00935 0.00937 Eigenvalues --- 0.00984 0.00995 0.01153 0.01247 0.01257 Eigenvalues --- 0.01260 0.01504 0.01769 0.01780 0.01796 Eigenvalues --- 0.01847 0.01980 0.01997 0.02000 0.02185 Eigenvalues --- 0.02236 0.02520 0.02563 0.02585 0.02729 Eigenvalues --- 0.02838 0.03169 0.03171 0.10934 0.11485 Eigenvalues --- 0.12335 0.12976 0.13317 0.18724 0.20545 Eigenvalues --- 0.21277 0.28974 0.36259 0.36359 0.36649 Eigenvalues --- 0.36799 0.36856 0.41136 0.41382 0.47797 Eigenvalues --- 0.49613 0.521151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78890505D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.01481805 RMS(Int)= 0.00050449 Iteration 2 RMS(Cart)= 0.00038084 RMS(Int)= 0.00040388 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64543 -0.00001 0.00000 0.06653 0.06660 5.71204 R2 5.64052 -0.00002 0.00000 -0.06188 -0.06171 5.57882 R3 5.64472 -0.00001 0.00000 -0.06727 -0.06713 5.57759 R4 5.64722 -0.00001 0.00000 0.06324 0.06335 5.71057 R5 4.69183 0.00002 0.00000 -0.00020 -0.00020 4.69163 R6 5.65093 -0.00002 0.00000 -0.11116 -0.11126 5.53967 R7 5.65754 -0.00001 0.00000 0.11328 0.11314 5.77069 R8 5.66471 0.00002 0.00000 -0.00414 -0.00387 5.66084 R9 5.65971 0.00001 0.00000 0.00310 0.00338 5.66308 R10 5.34181 0.00001 0.00000 0.00656 0.00647 5.34828 R11 5.45987 0.00001 0.00000 -0.00024 -0.00031 5.45956 R12 5.45941 0.00001 0.00000 0.00037 0.00030 5.45970 R13 5.34213 0.00001 0.00000 0.00610 0.00605 5.34818 R14 5.34135 0.00001 0.00000 -0.00609 -0.00613 5.33522 R15 5.45979 0.00001 0.00000 -0.00024 -0.00032 5.45948 R16 5.45953 0.00000 0.00000 0.00021 0.00014 5.45967 R17 5.34169 0.00001 0.00000 -0.00638 -0.00648 5.33521 R18 5.45849 0.00002 0.00000 -0.00911 -0.00914 5.44935 R19 5.45912 0.00002 0.00000 0.00917 0.00918 5.46830 R20 5.29442 0.00002 0.00000 0.00017 0.00083 5.29525 R21 5.29376 0.00003 0.00000 0.00114 0.00037 5.29413 R22 5.29386 0.00003 0.00000 -0.00115 -0.00194 5.29192 R23 5.29439 0.00002 0.00000 0.00009 0.00076 5.29515 R24 5.45900 0.00002 0.00000 0.00910 0.00912 5.46812 R25 5.45843 0.00002 0.00000 -0.00903 -0.00906 5.44938 R26 2.56735 0.00004 0.00000 -0.00004 -0.00004 2.56731 R27 2.56736 0.00004 0.00000 0.00004 0.00004 2.56740 R28 2.65708 -0.00001 0.00000 -0.00001 -0.00001 2.65708 R29 2.05303 0.00000 0.00000 0.00004 0.00004 2.05307 R30 2.65708 -0.00001 0.00000 0.00001 0.00001 2.65709 R31 2.05303 0.00000 0.00000 -0.00005 -0.00005 2.05298 R32 2.66066 0.00000 0.00000 -0.00001 -0.00001 2.66065 R33 2.05166 0.00001 0.00000 -0.00001 -0.00001 2.05165 R34 2.66066 0.00000 0.00000 0.00001 0.00001 2.66067 R35 2.05166 0.00001 0.00000 0.00001 0.00001 2.05167 R36 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 A1 1.45037 0.00001 0.00000 -0.00020 -0.00040 1.44997 A2 2.41632 -0.00001 0.00000 -0.02452 -0.02492 2.39140 A3 1.45005 0.00001 0.00000 0.00013 -0.00009 1.44997 A4 2.41748 0.00000 0.00000 0.02300 0.02231 2.43979 A5 2.41650 -0.00001 0.00000 0.02461 0.02401 2.44051 A6 2.41565 -0.00001 0.00000 -0.02314 -0.02361 2.39205 A7 1.46115 0.00000 0.00000 0.00013 0.00008 1.46122 A8 1.46254 0.00001 0.00000 -0.00029 -0.00078 1.46176 A9 2.08999 0.00001 0.00000 0.01413 0.01405 2.10405 A10 2.08913 0.00001 0.00000 0.01532 0.01527 2.10440 A11 1.76883 0.00001 0.00000 -0.00303 -0.00325 1.76558 A12 1.57290 0.00001 0.00000 -0.00289 -0.00330 1.56960 A13 1.76915 0.00001 0.00000 -0.00336 -0.00358 1.76557 A14 2.08907 0.00001 0.00000 -0.01569 -0.01572 2.07335 A15 2.08835 0.00000 0.00000 -0.01467 -0.01472 2.07363 A16 1.76932 0.00001 0.00000 0.00273 0.00251 1.77184 A17 1.57307 0.00001 0.00000 0.00183 0.00141 1.57448 A18 1.76911 0.00001 0.00000 0.00290 0.00268 1.77178 A19 2.08613 -0.00001 0.00000 -0.01647 -0.01674 2.06939 A20 2.08705 -0.00001 0.00000 0.01796 0.01770 2.10475 A21 1.56867 -0.00001 0.00000 0.00046 0.00087 1.56954 A22 1.76801 -0.00001 0.00000 0.00174 0.00195 1.76996 A23 1.76817 -0.00001 0.00000 -0.00152 -0.00130 1.76687 A24 2.10101 -0.00001 0.00000 0.00026 0.00025 2.10126 A25 2.10042 -0.00001 0.00000 -0.01749 -0.01752 2.08290 A26 1.77853 -0.00001 0.00000 0.00537 0.00544 1.78397 A27 1.77989 0.00000 0.00000 0.00037 0.00028 1.78017 A28 1.57041 0.00000 0.00000 0.00015 0.00014 1.57055 A29 2.10134 -0.00001 0.00000 -0.00132 -0.00135 2.09999 A30 2.10177 0.00000 0.00000 0.01740 0.01732 2.11909 A31 1.77845 -0.00001 0.00000 -0.00499 -0.00491 1.77354 A32 1.78015 0.00000 0.00000 -0.00044 -0.00051 1.77964 A33 1.57118 0.00000 0.00000 -0.00017 -0.00015 1.57102 A34 2.10010 -0.00001 0.00000 0.00023 0.00022 2.10032 A35 2.10143 0.00000 0.00000 0.01772 0.01766 2.11909 A36 1.77818 -0.00001 0.00000 -0.00470 -0.00463 1.77355 A37 1.57040 0.00000 0.00000 0.00060 0.00059 1.57099 A38 1.78009 0.00000 0.00000 -0.00042 -0.00051 1.77958 A39 2.10059 -0.00001 0.00000 0.00110 0.00109 2.10168 A40 2.10082 -0.00001 0.00000 -0.01788 -0.01792 2.08290 A41 1.77884 -0.00001 0.00000 0.00505 0.00514 1.78397 A42 1.57120 0.00000 0.00000 -0.00059 -0.00058 1.57062 A43 1.78041 0.00000 0.00000 -0.00024 -0.00031 1.78010 A44 2.08784 -0.00001 0.00000 0.01690 0.01661 2.10445 A45 2.08669 -0.00001 0.00000 -0.01736 -0.01761 2.06908 A46 1.56855 -0.00001 0.00000 0.00060 0.00101 1.56956 A47 1.76816 -0.00001 0.00000 0.00166 0.00188 1.77004 A48 1.76776 -0.00001 0.00000 -0.00109 -0.00087 1.76689 A49 2.10608 0.00000 0.00000 -0.01252 -0.01252 2.09356 A50 2.10668 0.00000 0.00000 0.01252 0.01252 2.11920 A51 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 A52 2.13772 -0.00001 0.00000 -0.00012 -0.00012 2.13760 A53 2.02982 -0.00002 0.00000 -0.00027 -0.00027 2.02955 A54 2.11565 0.00003 0.00000 0.00039 0.00039 2.11604 A55 2.13772 -0.00001 0.00000 0.00011 0.00011 2.13784 A56 2.02984 -0.00002 0.00000 0.00027 0.00027 2.03011 A57 2.11563 0.00003 0.00000 -0.00039 -0.00039 2.11524 A58 2.07281 0.00001 0.00000 0.00013 0.00013 2.07294 A59 2.09319 -0.00001 0.00000 -0.00010 -0.00010 2.09309 A60 2.11719 0.00000 0.00000 -0.00003 -0.00003 2.11716 A61 2.07280 0.00001 0.00000 -0.00012 -0.00012 2.07268 A62 2.09318 -0.00001 0.00000 0.00009 0.00009 2.09328 A63 2.11720 -0.00001 0.00000 0.00003 0.00003 2.11723 A64 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A65 2.10414 0.00000 0.00000 0.00004 0.00004 2.10418 A66 2.10415 0.00000 0.00000 -0.00004 -0.00004 2.10412 D1 -0.60092 0.00001 0.00000 0.02115 0.02106 -0.57986 D2 0.60484 0.00000 0.00000 0.01706 0.01687 0.62171 D3 2.53848 0.00000 0.00000 -0.02809 -0.02671 2.51178 D4 -2.53894 0.00000 0.00000 -0.03217 -0.03090 -2.56984 D5 0.60230 -0.00001 0.00000 0.02278 0.02281 0.62511 D6 -0.60395 0.00000 0.00000 0.01898 0.01917 -0.58478 D7 -2.53952 -0.00001 0.00000 -0.02986 -0.03108 -2.57060 D8 2.53741 0.00000 0.00000 -0.03366 -0.03473 2.50269 D9 -0.60301 0.00001 0.00000 -0.02171 -0.02176 -0.62477 D10 0.60274 0.00000 0.00000 -0.01731 -0.01748 0.58526 D11 2.54077 0.00001 0.00000 0.02766 0.02886 2.56963 D12 -2.53666 0.00000 0.00000 0.03206 0.03314 -2.50352 D13 0.60193 -0.00001 0.00000 -0.02252 -0.02245 0.57948 D14 -0.60397 0.00000 0.00000 -0.01843 -0.01822 -0.62219 D15 -2.53943 -0.00001 0.00000 0.02999 0.02861 -2.51083 D16 2.53785 0.00000 0.00000 0.03409 0.03283 2.57068 D17 2.35274 0.00000 0.00000 0.03703 0.03559 2.38833 D18 -0.78826 0.00000 0.00000 0.03663 0.03519 -0.75307 D19 0.78037 0.00000 0.00000 0.03961 0.04091 0.82128 D20 -2.36064 0.00000 0.00000 0.03921 0.04051 -2.32013 D21 -0.79213 0.00000 0.00000 -0.03676 -0.03807 -0.83019 D22 2.35005 0.00000 0.00000 -0.03716 -0.03846 2.31159 D23 -2.36157 0.00000 0.00000 -0.03910 -0.03765 -2.39922 D24 0.78061 0.00000 0.00000 -0.03950 -0.03805 0.74256 D25 -0.59149 0.00000 0.00000 -0.00700 -0.00702 -0.59851 D26 0.59308 0.00001 0.00000 0.00459 0.00460 0.59768 D27 0.59087 0.00000 0.00000 -0.00448 -0.00445 0.58642 D28 -0.59307 -0.00001 0.00000 0.00744 0.00741 -0.58566 D29 0.59270 0.00000 0.00000 0.04162 0.04130 0.63400 D30 -0.58996 0.00000 0.00000 0.04104 0.04135 -0.54862 D31 0.59052 0.00000 0.00000 -0.04171 -0.04200 0.54852 D32 -0.59268 0.00000 0.00000 -0.04151 -0.04118 -0.63386 D33 -1.04984 0.00000 0.00000 0.00318 0.00320 -1.04665 D34 -0.00170 -0.00001 0.00000 0.00263 0.00270 0.00100 D35 -0.00124 0.00000 0.00000 0.00017 0.00014 -0.00110 D36 1.04691 0.00000 0.00000 -0.00038 -0.00036 1.04655 D37 1.56178 0.00000 0.00000 -0.00619 -0.00599 1.55579 D38 0.43883 0.00000 0.00000 0.01548 0.01555 0.45438 D39 0.44493 -0.00001 0.00000 -0.01874 -0.01845 0.42648 D40 -0.67802 -0.00001 0.00000 0.00293 0.00309 -0.67493 D41 -1.56346 0.00000 0.00000 0.00860 0.00845 -1.55501 D42 -0.43953 -0.00001 0.00000 -0.01416 -0.01419 -0.45371 D43 -0.44547 0.00001 0.00000 0.01947 0.01918 -0.42629 D44 0.67846 0.00001 0.00000 -0.00330 -0.00345 0.67501 D45 0.00124 0.00000 0.00000 -0.00017 -0.00014 0.00110 D46 -1.04678 0.00000 0.00000 0.00020 0.00017 -1.04661 D47 1.04980 0.00000 0.00000 -0.00314 -0.00315 1.04665 D48 0.00179 0.00001 0.00000 -0.00277 -0.00285 -0.00106 D49 1.04999 0.00000 0.00000 0.00262 0.00260 1.05259 D50 0.00182 0.00001 0.00000 0.00204 0.00197 0.00379 D51 0.00124 0.00000 0.00000 -0.00016 -0.00013 0.00110 D52 -1.04693 0.00000 0.00000 -0.00074 -0.00077 -1.04769 D53 -1.56216 0.00000 0.00000 -0.00869 -0.00881 -1.57097 D54 -0.43736 0.00000 0.00000 0.01373 0.01369 -0.42367 D55 -0.44612 0.00001 0.00000 -0.02014 -0.02039 -0.46651 D56 0.67867 0.00001 0.00000 0.00227 0.00212 0.68079 D57 1.56389 0.00000 0.00000 0.00626 0.00646 1.57034 D58 0.43932 0.00000 0.00000 -0.01617 -0.01609 0.42324 D59 0.44643 -0.00001 0.00000 0.01971 0.01997 0.46641 D60 -0.67813 -0.00001 0.00000 -0.00273 -0.00257 -0.68070 D61 -0.00124 0.00000 0.00000 0.00016 0.00013 -0.00110 D62 1.04682 0.00000 0.00000 0.00089 0.00092 1.04774 D63 -1.05004 0.00000 0.00000 -0.00263 -0.00261 -1.05266 D64 -0.00199 -0.00001 0.00000 -0.00190 -0.00183 -0.00382 D65 -1.56444 0.00001 0.00000 -0.03653 -0.03601 -1.60045 D66 -0.43897 0.00000 0.00000 -0.02925 -0.02894 -0.46791 D67 -0.45020 0.00000 0.00000 -0.00751 -0.00714 -0.45734 D68 0.67526 -0.00001 0.00000 -0.00023 -0.00006 0.67520 D69 1.56230 -0.00001 0.00000 -0.03708 -0.03765 1.52464 D70 0.43670 -0.00001 0.00000 -0.02810 -0.02844 0.40826 D71 0.44986 0.00000 0.00000 -0.00965 -0.01003 0.43983 D72 -0.67573 0.00001 0.00000 -0.00066 -0.00082 -0.67655 D73 -0.00033 0.00000 0.00000 -0.00130 -0.00131 -0.00164 D74 1.05214 0.00000 0.00000 -0.00055 -0.00049 1.05166 D75 -1.05259 0.00000 0.00000 -0.00068 -0.00074 -1.05333 D76 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00003 D77 -1.05201 0.00000 0.00000 -0.00316 -0.00311 -1.05512 D78 0.00023 0.00000 0.00000 -0.00020 -0.00020 0.00003 D79 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00003 D80 1.05235 0.00000 0.00000 0.00289 0.00283 1.05518 D81 1.05218 0.00000 0.00000 -0.00319 -0.00326 1.04892 D82 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D83 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00003 D84 -1.05177 0.00000 0.00000 0.00281 0.00288 -1.04889 D85 -0.00027 0.00000 0.00000 0.00180 0.00181 0.00153 D86 1.05230 0.00000 0.00000 0.00083 0.00089 1.05319 D87 -1.05269 0.00000 0.00000 0.00104 0.00099 -1.05169 D88 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00003 D89 -1.56188 0.00001 0.00000 0.03653 0.03704 -1.52484 D90 -0.44877 0.00000 0.00000 0.00816 0.00853 -0.44025 D91 -0.43792 0.00001 0.00000 0.02961 0.02991 -0.40801 D92 0.67518 -0.00001 0.00000 0.00124 0.00140 0.67658 D93 1.56412 -0.00001 0.00000 0.03709 0.03652 1.60063 D94 0.44949 0.00000 0.00000 0.00870 0.00832 0.45781 D95 0.43908 0.00000 0.00000 0.02885 0.02850 0.46757 D96 -0.67555 0.00001 0.00000 0.00047 0.00030 -0.67525 D97 -3.14105 0.00000 0.00000 -0.00039 -0.00039 -3.14144 D98 0.00053 0.00000 0.00000 -0.00036 -0.00036 0.00017 D99 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D100 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D101 3.14103 0.00000 0.00000 0.00038 0.00038 3.14141 D102 -0.00058 0.00000 0.00000 0.00035 0.00036 -0.00023 D103 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D104 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D105 0.00005 0.00000 0.00000 0.00000 0.00001 0.00005 D106 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D107 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D108 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D111 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D112 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D113 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D114 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D115 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D118 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D119 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.150369 0.001800 NO RMS Displacement 0.014786 0.001200 NO Predicted change in Energy=-8.442643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 21 03:53:15 2008, MaxMem= 6291456 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.064941 0.001014 0.200645 2 47 0 0.080936 -0.000929 7.118921 3 47 0 1.995460 -0.000423 4.898991 4 47 0 -1.999609 0.000545 4.883633 5 47 0 -0.007443 -1.999986 4.889682 6 47 0 1.397695 -1.400952 2.443806 7 47 0 -1.404383 -1.399592 2.427657 8 47 0 -1.403657 1.400774 2.427763 9 47 0 1.398371 1.400582 2.443820 10 47 0 -0.006438 2.000072 4.889790 11 7 0 -0.012295 0.000331 -2.281500 12 6 0 -1.174754 -0.005376 -2.984600 13 6 0 1.161831 0.005352 -2.965034 14 6 0 -1.206859 -0.006239 -4.390297 15 1 0 -2.090545 -0.009279 -2.400081 16 6 0 1.217840 0.004865 -4.369990 17 1 0 2.067984 0.009865 -2.365776 18 6 0 0.011480 -0.001059 -5.095958 19 1 0 -2.159912 -0.010890 -4.910284 20 1 0 2.179510 0.009008 -4.873883 21 1 0 0.020615 -0.001556 -6.182603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919814 0.000000 3 Ag 5.130275 2.931466 0.000000 4 Ag 5.066885 3.053716 3.995099 0.000000 5 Ag 5.098469 2.995587 2.830187 2.823276 0.000000 6 Ag 3.022679 5.054762 2.889073 4.411193 2.883672 7 Ag 2.952183 5.115700 4.429910 2.889030 2.893697 8 Ag 2.951532 5.116224 4.429935 2.889135 4.424435 9 Ag 3.021905 5.055337 2.889151 4.411243 4.418418 10 Ag 5.097817 2.996775 2.830135 2.823274 4.000058 11 N 2.482703 9.400884 7.455907 7.435627 7.444941 12 C 3.373057 10.181253 8.497135 7.911354 8.206425 13 C 3.395071 10.141721 7.908088 8.461460 8.190552 14 C 4.730832 11.581042 9.825770 9.307754 9.567217 15 H 3.296506 9.763544 8.364925 7.284288 7.838551 16 C 4.747235 11.545027 9.301544 9.797016 9.553129 17 H 3.337059 9.690612 7.265137 8.312601 7.809518 18 C 5.297154 12.215076 10.189955 10.180212 10.183765 19 H 5.523643 12.236146 10.653127 9.795236 10.228830 20 H 5.548735 12.175034 9.774612 10.614812 10.205196 21 H 6.383821 13.301660 11.256187 11.249128 11.251223 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.802125 0.000000 8 Ag 3.962008 2.800366 0.000000 9 Ag 2.801535 3.961902 2.802075 0.000000 10 Ag 4.418302 4.424259 2.893606 2.883687 0.000000 11 N 5.126421 5.106256 5.106299 5.126338 7.444891 12 C 6.167068 5.593666 5.596725 6.169720 8.209312 13 C 5.593645 6.135180 6.132796 5.590914 8.187919 14 C 7.445394 6.961677 6.964507 7.447921 9.570074 15 H 6.129259 5.070586 5.076233 6.133810 7.843673 16 C 6.959632 7.420010 7.418238 6.957631 9.551085 17 H 5.056854 6.084480 6.079880 5.051207 7.804319 18 C 7.792903 7.782374 7.782938 7.793351 10.184302 19 H 8.286826 7.506310 7.510769 8.290747 10.233419 20 H 7.493183 8.254752 8.251675 7.489689 10.201570 21 H 8.847010 8.838648 8.839315 8.847563 11.251895 11 12 13 14 15 11 N 0.000000 12 C 1.358563 0.000000 13 C 1.358608 2.336692 0.000000 14 C 2.423644 1.406064 2.764453 0.000000 15 H 2.081652 1.086440 3.301112 2.177584 0.000000 16 C 2.423848 2.764763 1.406072 2.424809 3.850474 17 H 2.082008 3.301292 1.086390 3.850135 4.158715 18 C 2.814558 2.421777 2.421608 1.407954 3.418528 19 H 3.394538 2.163059 3.849446 1.085688 2.511162 20 H 3.394781 3.849765 2.163190 3.420758 4.934917 21 H 3.901242 3.414109 3.413967 2.172343 4.331805 16 17 18 19 20 16 C 0.000000 17 H 2.177072 0.000000 18 C 1.407966 3.418073 0.000000 19 H 3.420726 4.934577 2.179338 0.000000 20 H 1.085696 2.510585 2.179397 4.339620 0.000000 21 H 2.172316 4.331284 1.086683 2.524594 2.524616 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455050 0.0526865 0.0522220 Leave Link 202 at Mon Jul 21 03:53:16 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.4383033772 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 21 03:53:16 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27556. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Mon Jul 21 03:54:09 2008, MaxMem= 6291456 cpu: 53.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 21 03:54:10 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Harris En= 13344.9246703543 Leave Link 401 at Mon Jul 21 03:55:13 2008, MaxMem= 6291456 cpu: 62.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot= 6291456 MDV= 5775498 LenX= 5775498 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. E= -1706.29501421543 DIIS: error= 9.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29501421543 IErMin= 1 ErrMin= 9.93D-04 ErrMax= 9.93D-04 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=9.89D-03 OVMax= 4.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.28D-04 CP: 1.00D+00 E= -1706.29562737627 Delta-E= -0.000613160840 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29562737627 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.806D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.804D-01 0.920D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=3.60D-03 DE=-6.13D-04 OVMax= 9.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 1.06D+00 E= -1706.29565227054 Delta-E= -0.000024894266 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29565227054 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 4.53D-04 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.16D-05 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.102D-01 0.535D+00 0.475D+00 Coeff-En: 0.000D+00 0.347D+00 0.653D+00 Coeff: -0.325D-02 0.407D+00 0.596D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.92D-05 MaxDP=2.15D-03 DE=-2.49D-05 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.80D-05 CP: 1.00D+00 1.15D+00 7.34D-01 E= -1706.29566500397 Delta-E= -0.000012733430 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29566500397 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.16D-05 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.148D-01 0.163D+00 0.482D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.457D+00 0.543D+00 Coeff: -0.458D-02 0.504D-01 0.465D+00 0.489D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=1.03D-03 DE=-1.27D-05 OVMax= 4.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 1.16D+00 9.80D-01 5.90D-01 E= -1706.29572011715 Delta-E= -0.000055113178 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29572011715 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.933D-03-0.122D+00 0.180D+00 0.345D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.489D-01 0.951D+00 Coeff: 0.931D-03-0.122D+00 0.179D+00 0.344D+00 0.597D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=5.42D-04 DE=-5.51D-05 OVMax= 3.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 1.18D+00 1.08D+00 8.24D-01 8.66D-01 E= -1706.29572711537 Delta-E= -0.000006998221 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29572711537 IErMin= 6 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-02-0.151D+00 0.237D-01 0.162D+00 0.401D+00 0.558D+00 Coeff: 0.530D-02-0.151D+00 0.237D-01 0.162D+00 0.401D+00 0.558D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.85D-04 DE=-7.00D-06 OVMax= 2.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.19D+00 1.15D+00 8.85D-01 9.72D-01 CP: 9.53D-01 E= -1706.29572799415 Delta-E= -0.000000878786 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29572799415 IErMin= 7 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.577D-01-0.111D-01 0.260D-01 0.850D-01 0.218D+00 Coeff-Com: 0.737D+00 Coeff: 0.266D-02-0.577D-01-0.111D-01 0.260D-01 0.850D-01 0.218D+00 Coeff: 0.737D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=1.29D-04 DE=-8.79D-07 OVMax= 7.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.67D-07 CP: 1.00D+00 1.20D+00 1.18D+00 9.14D-01 1.00D+00 CP: 1.06D+00 9.87D-01 E= -1706.29572806617 Delta-E= -0.000000072021 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29572806617 IErMin= 8 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-03-0.946D-02-0.810D-02-0.107D-01-0.183D-01 0.253D-01 Coeff-Com: 0.462D+00 0.558D+00 Coeff: 0.744D-03-0.946D-02-0.810D-02-0.107D-01-0.183D-01 0.253D-01 Coeff: 0.462D+00 0.558D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.09D-07 MaxDP=3.16D-05 DE=-7.20D-08 OVMax= 1.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.20D+00 1.18D+00 9.19D-01 1.01D+00 CP: 1.07D+00 1.06D+00 8.04D-01 E= -1706.29572807469 Delta-E= -0.000000008513 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29572807469 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.966D-03-0.276D-02-0.645D-02-0.136D-01-0.296D-02 Coeff-Com: 0.178D+00 0.285D+00 0.564D+00 Coeff: 0.194D-03-0.966D-03-0.276D-02-0.645D-02-0.136D-01-0.296D-02 Coeff: 0.178D+00 0.285D+00 0.564D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=9.96D-06 DE=-8.51D-09 OVMax= 1.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.20D+00 1.18D+00 9.19D-01 1.02D+00 CP: 1.07D+00 1.06D+00 8.97D-01 5.91D-01 E= -1706.29572807204 Delta-E= 0.000000002649 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29572807469 IErMin=10 ErrMin= 8.24D-07 ErrMax= 8.24D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04 0.133D-02-0.323D-03-0.258D-02-0.639D-02-0.766D-02 Coeff-Com: 0.354D-01 0.987D-01 0.449D+00 0.433D+00 Coeff: -0.141D-04 0.133D-02-0.323D-03-0.258D-02-0.639D-02-0.766D-02 Coeff: 0.354D-01 0.987D-01 0.449D+00 0.433D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=5.32D-06 DE= 2.65D-09 OVMax= 9.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.20D+00 1.18D+00 9.19D-01 1.01D+00 CP: 1.07D+00 1.07D+00 8.45D-01 7.52D-01 4.81D-01 E= -1706.29572807238 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29572807469 IErMin=11 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 8.14D-12 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.875D-03 0.393D-04-0.102D-02-0.283D-02-0.430D-02 Coeff-Com: 0.799D-02 0.400D-01 0.242D+00 0.270D+00 0.448D+00 Coeff: -0.226D-04 0.875D-03 0.393D-04-0.102D-02-0.283D-02-0.430D-02 Coeff: 0.799D-02 0.400D-01 0.242D+00 0.270D+00 0.448D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=9.82D-07 DE=-3.48D-10 OVMax= 2.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.20D+00 1.18D+00 9.19D-01 1.01D+00 CP: 1.07D+00 1.07D+00 8.54D-01 7.37D-01 5.25D-01 CP: 7.60D-01 E= -1706.29572807132 Delta-E= 0.000000001060 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.29572807469 IErMin=12 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 8.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.307D-03 0.111D-03-0.125D-03-0.553D-03-0.126D-02 Coeff-Com: -0.212D-02 0.666D-02 0.691D-01 0.918D-01 0.295D+00 0.541D+00 Coeff: -0.121D-04 0.307D-03 0.111D-03-0.125D-03-0.553D-03-0.126D-02 Coeff: -0.212D-02 0.666D-02 0.691D-01 0.918D-01 0.295D+00 0.541D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.24D-09 MaxDP=3.61D-07 DE= 1.06D-09 OVMax= 6.01D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.14D-09 CP: 1.00D+00 1.20D+00 1.18D+00 9.19D-01 1.01D+00 CP: 1.07D+00 1.07D+00 8.56D-01 7.44D-01 5.20D-01 CP: 7.64D-01 8.09D-01 E= -1706.29572807262 Delta-E= -0.000000001294 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -1706.29572807469 IErMin=13 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-05 0.613D-04 0.522D-04 0.369D-04 0.223D-04-0.219D-03 Coeff-Com: -0.205D-02-0.104D-02 0.852D-02 0.178D-01 0.102D+00 0.273D+00 Coeff-Com: 0.602D+00 Coeff: -0.374D-05 0.613D-04 0.522D-04 0.369D-04 0.223D-04-0.219D-03 Coeff: -0.205D-02-0.104D-02 0.852D-02 0.178D-01 0.102D+00 0.273D+00 Coeff: 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=7.42D-08 DE=-1.29D-09 OVMax= 3.75D-07 SCF Done: E(RB+HF-LYP) = -1706.29572807 A.U. after 13 cycles Convg = 0.2831D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865513054538D+02 PE=-1.023236839886D+04 EE= 4.478083061958D+03 Leave Link 502 at Mon Jul 21 04:24:03 2008, MaxMem= 6291456 cpu: 1715.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11951492D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45189598D-01 Leave Link 801 at Mon Jul 21 04:24:03 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27556. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jul 21 04:25:24 2008, MaxMem= 6291456 cpu: 80.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jul 21 04:25:25 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291286. G2DrvN: will do 11 centers at a time, making 2 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 10. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 11 through 21. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jul 21 05:42:29 2008, MaxMem= 6291456 cpu: 4621.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291265 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 39 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 432 with in-core refinement. Isotropic polarizability for W= 0.000000 498.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 21 08:12:39 2008, MaxMem= 6291456 cpu: 8894.6 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41221. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 21 08:15:32 2008, MaxMem= 6291456 cpu: 172.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 21 08:15:33 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jul 21 09:40:57 2008, MaxMem= 6291456 cpu: 5123.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.26693435D-03-3.67776220D-04-3.78118761D+00 Polarizability= 4.11095958D+02 1.72871454D-01 3.77817152D+02 5.63552089D+00-8.77751389D-02 7.06455852D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000709117 0.000006580 -0.000128021 2 47 0.000422975 -0.000004587 0.000198564 3 47 0.000009636 -0.000000167 0.000092509 4 47 -0.000253652 0.000004997 -0.000148292 5 47 -0.000144456 -0.000077426 0.000030078 6 47 0.000269945 -0.000088652 0.000079699 7 47 0.000040339 -0.000064769 -0.000140492 8 47 0.000034173 0.000063527 -0.000142959 9 47 0.000268924 0.000083657 0.000076391 10 47 -0.000148113 0.000078998 0.000029854 11 7 0.000241778 -0.000006732 0.000089804 12 6 -0.000104065 0.000003777 -0.000052229 13 6 0.000090851 0.000002826 -0.000060972 14 6 0.000042758 -0.000004600 0.000024925 15 1 0.000014865 -0.000000730 0.000019803 16 6 -0.000047755 -0.000002966 0.000023146 17 1 -0.000017186 -0.000000042 0.000018434 18 6 -0.000003568 0.000007330 -0.000009934 19 1 -0.000013387 0.000000470 -0.000000973 20 1 0.000007741 0.000000766 -0.000003467 21 1 -0.000002687 -0.000002258 0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709117 RMS 0.000138703 Leave Link 716 at Mon Jul 21 09:40:58 2008, MaxMem= 6291456 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261070 RMS 0.000038550 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.316 Quintic linear search produced a step of -1.41506. Iteration 1 RMS(Cart)= 0.02086500 RMS(Int)= 0.00064499 Iteration 2 RMS(Cart)= 0.00075655 RMS(Int)= 0.00023671 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.71204 0.00014 -0.09425 0.00000 -0.09418 5.61785 R2 5.57882 -0.00008 0.08732 0.00000 0.08740 5.66622 R3 5.57759 -0.00008 0.09500 0.00000 0.09506 5.67264 R4 5.71057 0.00014 -0.08965 0.00000 -0.08956 5.62101 R5 4.69163 -0.00005 0.00028 0.00000 0.00028 4.69191 R6 5.53967 -0.00010 0.15745 0.00000 0.15737 5.69704 R7 5.77069 0.00026 -0.16010 0.00000 -0.16017 5.61052 R8 5.66084 0.00005 0.00547 0.00000 0.00563 5.66647 R9 5.66308 0.00005 -0.00478 0.00000 -0.00461 5.65847 R10 5.34828 0.00005 -0.00915 0.00000 -0.00921 5.33907 R11 5.45956 0.00002 0.00044 0.00000 0.00040 5.45995 R12 5.45970 0.00002 -0.00042 0.00000 -0.00046 5.45924 R13 5.34818 0.00005 -0.00856 0.00000 -0.00859 5.33959 R14 5.33522 0.00003 0.00867 0.00000 0.00865 5.34387 R15 5.45948 0.00003 0.00045 0.00000 0.00040 5.45988 R16 5.45967 0.00003 -0.00020 0.00000 -0.00024 5.45943 R17 5.33521 0.00003 0.00917 0.00000 0.00911 5.34433 R18 5.44935 0.00003 0.01293 0.00000 0.01293 5.46228 R19 5.46830 0.00005 -0.01299 0.00000 -0.01300 5.45530 R20 5.29525 0.00008 -0.00117 0.00000 -0.00079 5.29446 R21 5.29413 0.00004 -0.00053 0.00000 -0.00098 5.29315 R22 5.29192 0.00004 0.00274 0.00000 0.00228 5.29420 R23 5.29515 0.00008 -0.00108 0.00000 -0.00068 5.29447 R24 5.46812 0.00005 -0.01290 0.00000 -0.01291 5.45521 R25 5.44938 0.00003 0.01281 0.00000 0.01281 5.46219 R26 2.56731 0.00005 0.00005 0.00000 0.00005 2.56736 R27 2.56740 0.00005 -0.00006 0.00000 -0.00006 2.56734 R28 2.65708 -0.00002 0.00001 0.00000 0.00001 2.65709 R29 2.05307 0.00000 -0.00006 0.00000 -0.00006 2.05301 R30 2.65709 -0.00002 -0.00001 0.00000 -0.00001 2.65708 R31 2.05298 0.00000 0.00007 0.00000 0.00007 2.05305 R32 2.66065 0.00000 0.00002 0.00000 0.00002 2.66067 R33 2.05165 0.00001 0.00001 0.00000 0.00001 2.05166 R34 2.66067 0.00000 -0.00002 0.00000 -0.00002 2.66065 R35 2.05167 0.00001 -0.00001 0.00000 -0.00001 2.05166 R36 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 A1 1.44997 0.00001 0.00056 0.00000 0.00045 1.45042 A2 2.39140 -0.00005 0.03526 0.00000 0.03497 2.42636 A3 1.44997 0.00001 0.00012 0.00000 0.00000 1.44996 A4 2.43979 0.00004 -0.03157 0.00000 -0.03191 2.40788 A5 2.44051 0.00004 -0.03398 0.00000 -0.03427 2.40624 A6 2.39205 -0.00005 0.03340 0.00000 0.03306 2.42511 A7 1.46122 0.00000 -0.00011 0.00000 -0.00014 1.46108 A8 1.46176 -0.00001 0.00110 0.00000 0.00082 1.46258 A9 2.10405 0.00003 -0.01989 0.00000 -0.01992 2.08412 A10 2.10440 0.00003 -0.02161 0.00000 -0.02163 2.08276 A11 1.76558 0.00000 0.00460 0.00000 0.00447 1.77005 A12 1.56960 -0.00001 0.00467 0.00000 0.00442 1.57402 A13 1.76557 0.00000 0.00507 0.00000 0.00495 1.77051 A14 2.07335 -0.00003 0.02225 0.00000 0.02223 2.09557 A15 2.07363 -0.00002 0.02083 0.00000 0.02079 2.09443 A16 1.77184 0.00000 -0.00356 0.00000 -0.00369 1.76815 A17 1.57448 -0.00001 -0.00200 0.00000 -0.00224 1.57224 A18 1.77178 0.00000 -0.00379 0.00000 -0.00392 1.76786 A19 2.06939 -0.00002 0.02369 0.00000 0.02352 2.09291 A20 2.10475 0.00003 -0.02505 0.00000 -0.02520 2.07955 A21 1.56954 0.00001 -0.00123 0.00000 -0.00099 1.56855 A22 1.76996 0.00001 -0.00276 0.00000 -0.00264 1.76732 A23 1.76687 0.00001 0.00184 0.00000 0.00197 1.76884 A24 2.10126 -0.00001 -0.00036 0.00000 -0.00036 2.10090 A25 2.08290 -0.00004 0.02479 0.00000 0.02476 2.10766 A26 1.78397 0.00001 -0.00770 0.00000 -0.00766 1.77631 A27 1.78017 0.00000 -0.00039 0.00000 -0.00045 1.77972 A28 1.57055 0.00000 -0.00020 0.00000 -0.00021 1.57035 A29 2.09999 -0.00001 0.00191 0.00000 0.00190 2.10189 A30 2.11909 0.00002 -0.02451 0.00000 -0.02455 2.09454 A31 1.77354 -0.00001 0.00695 0.00000 0.00700 1.78055 A32 1.77964 0.00000 0.00072 0.00000 0.00068 1.78032 A33 1.57102 0.00000 0.00022 0.00000 0.00023 1.57125 A34 2.10032 -0.00001 -0.00031 0.00000 -0.00032 2.10000 A35 2.11909 0.00002 -0.02499 0.00000 -0.02501 2.09408 A36 1.77355 -0.00001 0.00655 0.00000 0.00660 1.78014 A37 1.57099 0.00000 -0.00084 0.00000 -0.00084 1.57015 A38 1.77958 0.00000 0.00073 0.00000 0.00067 1.78025 A39 2.10168 -0.00001 -0.00154 0.00000 -0.00155 2.10012 A40 2.08290 -0.00004 0.02535 0.00000 0.02532 2.10822 A41 1.78397 0.00001 -0.00727 0.00000 -0.00722 1.77675 A42 1.57062 0.00000 0.00082 0.00000 0.00082 1.57145 A43 1.78010 0.00000 0.00045 0.00000 0.00040 1.78050 A44 2.10445 0.00003 -0.02351 0.00000 -0.02367 2.08078 A45 2.06908 -0.00003 0.02492 0.00000 0.02477 2.09385 A46 1.56956 0.00001 -0.00144 0.00000 -0.00119 1.56837 A47 1.77004 0.00001 -0.00266 0.00000 -0.00253 1.76751 A48 1.76689 0.00001 0.00123 0.00000 0.00137 1.76825 A49 2.09356 -0.00002 0.01772 0.00000 0.01772 2.11127 A50 2.11920 0.00001 -0.01771 0.00000 -0.01771 2.10148 A51 2.07043 0.00001 0.00000 0.00000 0.00000 2.07043 A52 2.13760 -0.00002 0.00017 0.00000 0.00017 2.13776 A53 2.02955 -0.00001 0.00038 0.00000 0.00038 2.02993 A54 2.11604 0.00004 -0.00055 0.00000 -0.00055 2.11549 A55 2.13784 -0.00002 -0.00016 0.00000 -0.00016 2.13768 A56 2.03011 -0.00001 -0.00039 0.00000 -0.00039 2.02972 A57 2.11524 0.00004 0.00055 0.00000 0.00055 2.11579 A58 2.07294 0.00001 -0.00018 0.00000 -0.00018 2.07276 A59 2.09309 -0.00001 0.00014 0.00000 0.00014 2.09323 A60 2.11716 0.00000 0.00004 0.00000 0.00004 2.11720 A61 2.07268 0.00002 0.00018 0.00000 0.00018 2.07286 A62 2.09328 -0.00001 -0.00013 0.00000 -0.00013 2.09315 A63 2.11723 0.00000 -0.00004 0.00000 -0.00004 2.11718 A64 2.07489 0.00001 0.00000 0.00000 0.00000 2.07489 A65 2.10418 0.00000 -0.00005 0.00000 -0.00005 2.10413 A66 2.10412 0.00000 0.00005 0.00000 0.00005 2.10417 D1 -0.57986 0.00004 -0.02981 0.00000 -0.02984 -0.60970 D2 0.62171 0.00002 -0.02387 0.00000 -0.02397 0.59773 D3 2.51178 -0.00005 0.03779 0.00000 0.03853 2.55031 D4 -2.56984 -0.00006 0.04373 0.00000 0.04439 -2.52545 D5 0.62511 0.00004 -0.03228 0.00000 -0.03225 0.59287 D6 -0.58478 0.00004 -0.02712 0.00000 -0.02701 -0.61179 D7 -2.57060 -0.00006 0.04398 0.00000 0.04319 -2.52741 D8 2.50269 -0.00006 0.04914 0.00000 0.04843 2.55112 D9 -0.62477 -0.00004 0.03079 0.00000 0.03075 -0.59402 D10 0.58526 -0.00004 0.02473 0.00000 0.02463 0.60989 D11 2.56963 0.00006 -0.04083 0.00000 -0.04005 2.52958 D12 -2.50352 0.00006 -0.04690 0.00000 -0.04618 -2.54970 D13 0.57948 -0.00004 0.03176 0.00000 0.03179 0.61128 D14 -0.62219 -0.00003 0.02579 0.00000 0.02590 -0.59629 D15 -2.51083 0.00005 -0.04048 0.00000 -0.04123 -2.55205 D16 2.57068 0.00006 -0.04646 0.00000 -0.04712 2.52356 D17 2.38833 0.00007 -0.05036 0.00000 -0.05114 2.33719 D18 -0.75307 0.00007 -0.04980 0.00000 -0.05058 -0.80365 D19 0.82128 0.00007 -0.05789 0.00000 -0.05706 0.76421 D20 -2.32013 0.00007 -0.05733 0.00000 -0.05650 -2.37663 D21 -0.83019 -0.00007 0.05386 0.00000 0.05303 -0.77716 D22 2.31159 -0.00007 0.05443 0.00000 0.05360 2.36519 D23 -2.39922 -0.00007 0.05328 0.00000 0.05407 -2.34515 D24 0.74256 -0.00007 0.05384 0.00000 0.05463 0.79719 D25 -0.59851 -0.00001 0.00994 0.00000 0.00992 -0.58859 D26 0.59768 0.00001 -0.00651 0.00000 -0.00650 0.59118 D27 0.58642 -0.00001 0.00629 0.00000 0.00631 0.59273 D28 -0.58566 0.00001 -0.01048 0.00000 -0.01050 -0.59616 D29 0.63400 0.00008 -0.05844 0.00000 -0.05862 0.57538 D30 -0.54862 0.00006 -0.05851 0.00000 -0.05832 -0.60694 D31 0.54852 -0.00006 0.05943 0.00000 0.05925 0.60777 D32 -0.63386 -0.00008 0.05827 0.00000 0.05846 -0.57540 D33 -1.04665 0.00001 -0.00452 0.00000 -0.00452 -1.05116 D34 0.00100 0.00001 -0.00382 0.00000 -0.00378 -0.00278 D35 -0.00110 0.00000 -0.00019 0.00000 -0.00021 -0.00131 D36 1.04655 0.00000 0.00051 0.00000 0.00052 1.04707 D37 1.55579 -0.00001 0.00848 0.00000 0.00859 1.56438 D38 0.45438 0.00003 -0.02200 0.00000 -0.02196 0.43242 D39 0.42648 -0.00003 0.02611 0.00000 0.02627 0.45274 D40 -0.67493 0.00001 -0.00438 0.00000 -0.00428 -0.67921 D41 -1.55501 0.00001 -0.01196 0.00000 -0.01204 -1.56705 D42 -0.45371 -0.00003 0.02008 0.00000 0.02006 -0.43366 D43 -0.42629 0.00003 -0.02715 0.00000 -0.02730 -0.45359 D44 0.67501 -0.00001 0.00489 0.00000 0.00480 0.67981 D45 0.00110 0.00000 0.00019 0.00000 0.00021 0.00131 D46 -1.04661 0.00000 -0.00024 0.00000 -0.00026 -1.04687 D47 1.04665 -0.00001 0.00446 0.00000 0.00446 1.05110 D48 -0.00106 -0.00001 0.00403 0.00000 0.00399 0.00292 D49 1.05259 0.00000 -0.00369 0.00000 -0.00370 1.04890 D50 0.00379 0.00000 -0.00279 0.00000 -0.00283 0.00096 D51 0.00110 0.00000 0.00019 0.00000 0.00021 0.00131 D52 -1.04769 0.00000 0.00108 0.00000 0.00107 -1.04663 D53 -1.57097 -0.00001 0.01247 0.00000 0.01239 -1.55858 D54 -0.42367 0.00002 -0.01938 0.00000 -0.01940 -0.44307 D55 -0.46651 -0.00003 0.02885 0.00000 0.02869 -0.43781 D56 0.68079 0.00000 -0.00300 0.00000 -0.00309 0.67770 D57 1.57034 0.00001 -0.00914 0.00000 -0.00901 1.56133 D58 0.42324 -0.00002 0.02276 0.00000 0.02281 0.44605 D59 0.46641 0.00003 -0.02827 0.00000 -0.02810 0.43831 D60 -0.68070 0.00000 0.00363 0.00000 0.00373 -0.67697 D61 -0.00110 0.00000 -0.00019 0.00000 -0.00021 -0.00131 D62 1.04774 0.00000 -0.00130 0.00000 -0.00129 1.04645 D63 -1.05266 0.00000 0.00370 0.00000 0.00371 -1.04894 D64 -0.00382 0.00000 0.00259 0.00000 0.00263 -0.00119 D65 -1.60045 -0.00006 0.05096 0.00000 0.05125 -1.54920 D66 -0.46791 -0.00006 0.04095 0.00000 0.04113 -0.42679 D67 -0.45734 -0.00001 0.01010 0.00000 0.01031 -0.44702 D68 0.67520 0.00000 0.00009 0.00000 0.00018 0.67538 D69 1.52464 -0.00006 0.05328 0.00000 0.05294 1.57758 D70 0.40826 -0.00004 0.04025 0.00000 0.04004 0.44830 D71 0.43983 -0.00002 0.01420 0.00000 0.01397 0.45380 D72 -0.67655 -0.00001 0.00117 0.00000 0.00107 -0.67548 D73 -0.00164 0.00000 0.00185 0.00000 0.00185 0.00021 D74 1.05166 0.00000 0.00069 0.00000 0.00072 1.05238 D75 -1.05333 0.00000 0.00104 0.00000 0.00101 -1.05232 D76 -0.00003 0.00000 -0.00012 0.00000 -0.00011 -0.00015 D77 -1.05512 0.00000 0.00440 0.00000 0.00444 -1.05068 D78 0.00003 0.00000 0.00029 0.00000 0.00028 0.00031 D79 0.00003 0.00000 0.00012 0.00000 0.00011 0.00015 D80 1.05518 0.00000 -0.00400 0.00000 -0.00404 1.05114 D81 1.04892 -0.00001 0.00461 0.00000 0.00457 1.05350 D82 0.00000 0.00000 0.00042 0.00000 0.00042 0.00042 D83 0.00003 0.00000 0.00012 0.00000 0.00011 0.00015 D84 -1.04889 0.00001 -0.00407 0.00000 -0.00404 -1.05293 D85 0.00153 0.00000 -0.00256 0.00000 -0.00255 -0.00102 D86 1.05319 0.00000 -0.00127 0.00000 -0.00123 1.05196 D87 -1.05169 0.00000 -0.00141 0.00000 -0.00144 -1.05313 D88 -0.00003 0.00000 -0.00012 0.00000 -0.00011 -0.00015 D89 -1.52484 0.00006 -0.05241 0.00000 -0.05210 -1.57694 D90 -0.44025 0.00002 -0.01206 0.00000 -0.01184 -0.45209 D91 -0.40801 0.00004 -0.04233 0.00000 -0.04215 -0.45016 D92 0.67658 0.00001 -0.00198 0.00000 -0.00189 0.67469 D93 1.60063 0.00006 -0.05167 0.00000 -0.05200 1.54863 D94 0.45781 0.00001 -0.01177 0.00000 -0.01199 0.44582 D95 0.46757 0.00005 -0.04032 0.00000 -0.04053 0.42705 D96 -0.67525 0.00000 -0.00042 0.00000 -0.00052 -0.67577 D97 -3.14144 0.00000 0.00055 0.00000 0.00055 -3.14089 D98 0.00017 0.00000 0.00051 0.00000 0.00051 0.00068 D99 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D100 3.14158 0.00000 -0.00004 0.00000 -0.00004 3.14154 D101 3.14141 0.00000 -0.00054 0.00000 -0.00054 3.14087 D102 -0.00023 0.00000 -0.00050 0.00000 -0.00050 -0.00073 D103 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D104 3.14155 0.00000 0.00005 0.00000 0.00005 -3.14159 D105 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00005 D106 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D107 -3.14155 0.00000 0.00003 0.00000 0.00003 -3.14152 D108 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D111 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14159 D112 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 D113 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D114 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D115 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D118 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D119 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.212748 0.001800 NO RMS Displacement 0.020914 0.001200 NO Predicted change in Energy=-9.161410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 21 09:40:58 2008, MaxMem= 6291456 cpu: 0.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.024909 -0.001992 0.200846 2 47 0 -0.031646 0.002546 7.120125 3 47 0 1.996518 -0.000837 4.889606 4 47 0 -1.996384 0.000170 4.894254 5 47 0 0.001356 -2.001270 4.889645 6 47 0 1.401880 -1.401202 2.433322 7 47 0 -1.399823 -1.399963 2.438348 8 47 0 -1.399848 1.401609 2.439367 9 47 0 1.401858 1.399813 2.433931 10 47 0 0.002343 2.000969 4.890508 11 7 0 0.005033 -0.000400 -2.281925 12 6 0 -1.165453 -0.005734 -2.971636 13 6 0 1.171197 0.004976 -2.978892 14 6 0 -1.213944 -0.005853 -4.376871 15 1 0 -2.074667 -0.009981 -2.377001 16 6 0 1.210828 0.005236 -4.384401 17 1 0 2.083981 0.009128 -2.389716 18 6 0 -0.003777 -0.000292 -5.096473 19 1 0 -2.172929 -0.010230 -4.885849 20 1 0 2.166625 0.009642 -4.899335 21 1 0 -0.007172 -0.000207 -6.183151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919511 0.000000 3 Ag 5.086424 3.014743 0.000000 4 Ag 5.110157 2.968957 3.992905 0.000000 5 Ag 5.097303 2.998568 2.825315 2.827852 0.000000 6 Ag 2.972841 5.098199 2.889282 4.423599 2.890515 7 Ag 2.998432 5.075232 4.416034 2.889244 2.886820 8 Ag 3.001834 5.073347 4.416541 2.889006 4.421179 9 Ag 2.974511 5.095851 2.888906 4.422696 4.422590 10 Ag 5.099538 2.994335 2.825590 2.828095 4.002239 11 N 2.482851 9.402122 7.442907 7.450048 7.445462 12 C 3.388455 10.155257 8.473324 7.909659 8.194105 13 C 3.380053 10.170397 7.911665 8.486461 8.204111 14 C 4.742390 11.557630 9.806869 9.304085 9.556514 15 H 3.324693 9.714397 8.329359 7.271684 7.815322 16 C 4.736132 11.571424 9.307231 9.817315 9.565397 17 H 3.309217 9.742330 7.279854 8.348993 7.833781 18 C 5.297397 12.216630 10.184446 10.187497 10.184620 19 H 5.541212 12.195437 10.627507 9.781702 10.210389 20 H 5.531630 12.218832 9.790424 10.641669 10.225277 21 H 6.384078 13.303299 11.252587 11.254593 11.252161 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801708 0.000000 8 Ag 3.963013 2.801572 0.000000 9 Ag 2.801015 3.960831 2.801713 0.000000 10 Ag 4.423939 4.421029 2.886775 2.890467 0.000000 11 N 5.113412 5.119899 5.121515 5.113807 7.446427 12 C 6.144274 5.591666 5.595937 6.147098 8.197800 13 C 5.596660 6.158773 6.157791 5.594411 8.202296 14 C 7.427533 6.958829 6.962514 7.430030 9.559864 15 H 6.095990 5.057178 5.064126 6.100723 7.821418 16 C 6.963900 7.439084 7.438366 6.962111 9.563855 17 H 5.071093 6.118221 6.115236 5.066248 7.829579 18 C 7.786926 7.789836 7.791227 7.787367 10.185522 19 H 8.263433 7.494859 7.499982 8.267195 10.215375 20 H 7.506208 8.279379 8.277309 7.502948 10.222060 21 H 8.842613 8.844717 8.846041 8.843050 11.253031 11 12 13 14 15 11 N 0.000000 12 C 1.358590 0.000000 13 C 1.358577 2.336687 0.000000 14 C 2.423784 1.406071 2.764663 0.000000 15 H 2.081894 1.086407 3.301232 2.177232 0.000000 16 C 2.423712 2.764550 1.406067 2.424809 3.850242 17 H 2.081763 3.301163 1.086425 3.850366 4.158712 18 C 2.814561 2.421663 2.421723 1.407963 3.418216 19 H 3.394707 2.163155 3.849662 1.085694 2.510771 20 H 3.394616 3.849546 2.163099 3.420739 4.934684 21 H 3.901245 3.414011 3.414067 2.172320 4.331444 16 17 18 19 20 16 C 0.000000 17 H 2.177425 0.000000 18 C 1.407957 3.418385 0.000000 19 H 3.420746 4.934809 2.179376 0.000000 20 H 1.085691 2.510979 2.179359 4.339620 0.000000 21 H 2.172339 4.331646 1.086683 2.524598 2.524614 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455249 0.0526733 0.0522238 Leave Link 202 at Mon Jul 21 09:40:59 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3196444056 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 21 09:40:59 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27550. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Mon Jul 21 09:41:54 2008, MaxMem= 6291456 cpu: 54.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 21 09:41:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Harris En= 13345.0469868440 Leave Link 401 at Mon Jul 21 09:42:58 2008, MaxMem= 6291456 cpu: 63.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot= 6291456 MDV= 5775498 LenX= 5775498 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. E= -1706.29423310035 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29423310035 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.64D-04 MaxDP=1.40D-02 OVMax= 6.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.64D-04 CP: 1.00D+00 E= -1706.29545715223 Delta-E= -0.001224051884 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29545715223 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 3.73D-04 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 3.96D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.796D-01 0.920D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.793D-01 0.921D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=5.13D-03 DE=-1.22D-03 OVMax= 1.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 1.06D+00 E= -1706.29550658292 Delta-E= -0.000049430690 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29550658292 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 6.46D-04 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.101D-01 0.536D+00 0.475D+00 Coeff-En: 0.000D+00 0.348D+00 0.652D+00 Coeff: -0.284D-02 0.401D+00 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=3.04D-03 DE=-4.94D-05 OVMax= 1.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.73D-05 CP: 1.00D+00 1.15D+00 7.30D-01 E= -1706.29552665672 Delta-E= -0.000020073800 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29552665672 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 Coeff-Com: -0.147D-01 0.162D+00 0.488D+00 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.467D+00 0.533D+00 Coeff: -0.396D-02 0.438D-01 0.473D+00 0.487D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.56D-03 DE=-2.01D-05 OVMax= 6.94D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 1.16D+00 9.80D-01 5.84D-01 E= -1706.29564260201 Delta-E= -0.000115945283 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564260201 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.127D-02-0.128D+00 0.182D+00 0.343D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.465D-01 0.953D+00 Coeff: 0.127D-02-0.128D+00 0.182D+00 0.343D+00 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=7.96D-04 DE=-1.16D-04 OVMax= 4.91D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.18D-06 CP: 1.00D+00 1.18D+00 1.08D+00 8.21D-01 8.65D-01 E= -1706.29565693537 Delta-E= -0.000014333365 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29565693537 IErMin= 6 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02-0.152D+00 0.278D-01 0.163D+00 0.400D+00 0.556D+00 Coeff: 0.537D-02-0.152D+00 0.278D-01 0.163D+00 0.400D+00 0.556D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=5.20D-04 DE=-1.43D-05 OVMax= 2.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 1.19D+00 1.15D+00 8.79D-01 9.71D-01 CP: 9.93D-01 E= -1706.29565864845 Delta-E= -0.000001713081 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29565864845 IErMin= 7 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.579D-01-0.101D-01 0.256D-01 0.827D-01 0.222D+00 Coeff-Com: 0.735D+00 Coeff: 0.267D-02-0.579D-01-0.101D-01 0.256D-01 0.827D-01 0.222D+00 Coeff: 0.735D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.92D-04 DE=-1.71D-06 OVMax= 1.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.20D+00 1.18D+00 9.09D-01 1.00D+00 CP: 1.12D+00 9.55D-01 E= -1706.29565879498 Delta-E= -0.000000146529 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29565879498 IErMin= 8 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-03-0.106D-01-0.881D-02-0.110D-01-0.185D-01 0.343D-01 Coeff-Com: 0.487D+00 0.527D+00 Coeff: 0.801D-03-0.106D-01-0.881D-02-0.110D-01-0.185D-01 0.343D-01 Coeff: 0.487D+00 0.527D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=5.40D-05 DE=-1.47D-07 OVMax= 2.85D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.20D+00 1.18D+00 9.14D-01 1.01D+00 CP: 1.12D+00 1.05D+00 6.07D-01 E= -1706.29565881242 Delta-E= -0.000000017435 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29565881242 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 9.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.246D-02-0.434D-02-0.854D-02-0.175D-01 0.358D-02 Coeff-Com: 0.258D+00 0.349D+00 0.422D+00 Coeff: 0.312D-03-0.246D-02-0.434D-02-0.854D-02-0.175D-01 0.358D-02 Coeff: 0.258D+00 0.349D+00 0.422D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=1.98D-05 DE=-1.74D-08 OVMax= 3.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.20D+00 1.18D+00 9.14D-01 1.01D+00 CP: 1.13D+00 1.04D+00 7.90D-01 5.75D-01 E= -1706.29565881173 Delta-E= 0.000000000691 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29565881242 IErMin=10 ErrMin= 9.51D-07 ErrMax= 9.51D-07 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.145D-02-0.259D-03-0.248D-02-0.622D-02-0.772D-02 Coeff-Com: 0.318D-01 0.870D-01 0.310D+00 0.586D+00 Coeff: -0.230D-04 0.145D-02-0.259D-03-0.248D-02-0.622D-02-0.772D-02 Coeff: 0.318D-01 0.870D-01 0.310D+00 0.586D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=4.80D-06 DE= 6.91D-10 OVMax= 9.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.20D+00 1.18D+00 9.14D-01 1.01D+00 CP: 1.13D+00 1.06D+00 7.40D-01 6.56D-01 6.81D-01 E= -1706.29565881354 Delta-E= -0.000000001815 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29565881354 IErMin=11 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.729D-03 0.593D-04-0.737D-03-0.215D-02-0.325D-02 Coeff-Com: 0.420D-02 0.269D-01 0.128D+00 0.270D+00 0.576D+00 Coeff: -0.214D-04 0.729D-03 0.593D-04-0.737D-03-0.215D-02-0.325D-02 Coeff: 0.420D-02 0.269D-01 0.128D+00 0.270D+00 0.576D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=8.01D-07 DE=-1.82D-09 OVMax= 1.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.20D+00 1.18D+00 9.14D-01 1.01D+00 CP: 1.13D+00 1.06D+00 7.41D-01 6.65D-01 6.80D-01 CP: 8.48D-01 E= -1706.29565881309 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.29565881354 IErMin=12 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.255D-03 0.103D-03-0.816D-04-0.419D-03-0.954D-03 Coeff-Com: -0.245D-02 0.443D-02 0.373D-01 0.903D-01 0.384D+00 0.487D+00 Coeff: -0.106D-04 0.255D-03 0.103D-03-0.816D-04-0.419D-03-0.954D-03 Coeff: -0.245D-02 0.443D-02 0.373D-01 0.903D-01 0.384D+00 0.487D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=4.28D-07 DE= 4.51D-10 OVMax= 5.67D-07 SCF Done: E(RB+HF-LYP) = -1706.29565881 A.U. after 12 cycles Convg = 0.9648D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514502609D+02 PE=-1.023213235864D+04 EE= 4.477965605160D+03 Leave Link 502 at Mon Jul 21 10:10:17 2008, MaxMem= 6291456 cpu: 1630.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12021248D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44929579D-01 Leave Link 801 at Mon Jul 21 10:10:17 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27550. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jul 21 10:11:41 2008, MaxMem= 6291456 cpu: 80.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jul 21 10:11:42 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291286. G2DrvN: will do 11 centers at a time, making 2 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 10. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 11 through 21. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jul 21 11:28:56 2008, MaxMem= 6291456 cpu: 4633.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291265 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 39 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 432 with in-core refinement. Isotropic polarizability for W= 0.000000 498.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 21 13:58:59 2008, MaxMem= 6291456 cpu: 8902.0 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41214. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 21 14:01:53 2008, MaxMem= 6291456 cpu: 173.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 21 14:01:53 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jul 21 15:26:38 2008, MaxMem= 6291456 cpu: 5083.6 (Enter /share/apps//g03/l716.exe) Dipole = 1.66262763D-03-3.64158967D-04-3.78495627D+00 Polarizability= 4.10857833D+02 1.38355521D-01 3.77892550D+02 -2.24804067D+00 1.49737050D-01 7.06904713D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000275889 -0.000025171 0.000048382 2 47 -0.000172850 0.000015828 0.000017398 3 47 0.000040723 -0.000004454 -0.000036767 4 47 0.000058961 -0.000003456 0.000072740 5 47 0.000055715 -0.000074946 0.000021325 6 47 -0.000004875 -0.000026461 -0.000085923 7 47 -0.000109216 -0.000032488 0.000005852 8 47 -0.000115486 0.000044927 0.000014878 9 47 -0.000006514 0.000034645 -0.000082359 10 47 0.000056134 0.000064039 0.000033851 11 7 -0.000087860 0.000006852 0.000033935 12 6 -0.000075690 0.000002717 -0.000060925 13 6 0.000078056 0.000001352 -0.000056581 14 6 0.000042610 -0.000005197 0.000021516 15 1 0.000012683 -0.000000617 0.000021758 16 6 -0.000039603 -0.000003707 0.000023865 17 1 -0.000011668 0.000000467 0.000022679 18 6 -0.000000549 0.000007183 -0.000010414 19 1 -0.000010446 0.000000307 -0.000004490 20 1 0.000012082 0.000000656 -0.000004493 21 1 0.000001904 -0.000002475 0.000003774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275889 RMS 0.000058759 Leave Link 716 at Mon Jul 21 15:26:39 2008, MaxMem= 6291456 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080022 RMS 0.000016960 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61785 -0.00005 0.00000 -0.00003 -0.00003 5.61783 R2 5.66622 0.00003 0.00000 0.00002 0.00002 5.66623 R3 5.67264 0.00004 0.00000 0.00002 0.00002 5.67266 R4 5.62101 -0.00005 0.00000 -0.00002 -0.00002 5.62099 R5 4.69191 0.00001 0.00000 0.00001 0.00001 4.69191 R6 5.69704 0.00007 0.00000 0.00004 0.00004 5.69708 R7 5.61052 -0.00008 0.00000 -0.00004 -0.00004 5.61048 R8 5.66647 0.00003 0.00000 0.00001 0.00001 5.66649 R9 5.65847 0.00001 0.00000 0.00001 0.00001 5.65848 R10 5.33907 0.00001 0.00000 0.00001 0.00001 5.33908 R11 5.45995 0.00001 0.00000 0.00000 0.00000 5.45996 R12 5.45924 0.00001 0.00000 0.00000 0.00000 5.45925 R13 5.33959 0.00001 0.00000 0.00001 0.00001 5.33960 R14 5.34387 0.00002 0.00000 0.00001 0.00001 5.34388 R15 5.45988 0.00001 0.00000 0.00000 0.00000 5.45988 R16 5.45943 0.00001 0.00000 0.00000 0.00000 5.45943 R17 5.34433 0.00002 0.00000 0.00001 0.00001 5.34434 R18 5.46228 0.00003 0.00000 0.00001 0.00001 5.46230 R19 5.45530 0.00002 0.00000 0.00001 0.00001 5.45531 R20 5.29446 0.00003 0.00000 0.00002 0.00002 5.29448 R21 5.29315 0.00003 0.00000 0.00002 0.00002 5.29317 R22 5.29420 0.00003 0.00000 0.00002 0.00002 5.29422 R23 5.29447 0.00003 0.00000 0.00002 0.00002 5.29449 R24 5.45521 0.00002 0.00000 0.00001 0.00001 5.45522 R25 5.46219 0.00003 0.00000 0.00001 0.00001 5.46221 R26 2.56736 0.00004 0.00000 0.00002 0.00002 2.56739 R27 2.56734 0.00004 0.00000 0.00002 0.00002 2.56736 R28 2.65709 -0.00002 0.00000 -0.00001 -0.00001 2.65708 R29 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R30 2.65708 -0.00002 0.00000 -0.00001 -0.00001 2.65707 R31 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R32 2.66067 0.00000 0.00000 0.00000 0.00000 2.66066 R33 2.05166 0.00001 0.00000 0.00001 0.00001 2.05167 R34 2.66065 0.00000 0.00000 0.00000 0.00000 2.66065 R35 2.05166 0.00001 0.00000 0.00001 0.00001 2.05166 R36 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 A1 1.45042 0.00001 0.00000 0.00001 0.00001 1.45042 A2 2.42636 0.00001 0.00000 0.00001 0.00001 2.42637 A3 1.44996 0.00001 0.00000 0.00001 0.00001 1.44997 A4 2.40788 -0.00002 0.00000 -0.00001 -0.00001 2.40787 A5 2.40624 -0.00002 0.00000 -0.00001 -0.00001 2.40623 A6 2.42511 0.00001 0.00000 0.00000 0.00000 2.42511 A7 1.46108 0.00000 0.00000 0.00000 0.00000 1.46108 A8 1.46258 0.00001 0.00000 0.00000 0.00000 1.46258 A9 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A10 2.08276 -0.00001 0.00000 0.00000 0.00000 2.08276 A11 1.77005 0.00001 0.00000 0.00001 0.00001 1.77005 A12 1.57402 0.00001 0.00000 0.00001 0.00001 1.57403 A13 1.77051 0.00001 0.00000 0.00001 0.00001 1.77052 A14 2.09557 0.00002 0.00000 0.00001 0.00001 2.09558 A15 2.09443 0.00001 0.00000 0.00001 0.00001 2.09443 A16 1.76815 0.00001 0.00000 0.00000 0.00000 1.76815 A17 1.57224 0.00001 0.00000 0.00000 0.00000 1.57224 A18 1.76786 0.00001 0.00000 0.00000 0.00000 1.76786 A19 2.09291 0.00000 0.00000 0.00000 0.00000 2.09292 A20 2.07955 -0.00002 0.00000 -0.00001 -0.00001 2.07954 A21 1.56855 -0.00001 0.00000 -0.00001 -0.00001 1.56855 A22 1.76732 -0.00001 0.00000 0.00000 0.00000 1.76732 A23 1.76884 0.00000 0.00000 0.00000 0.00000 1.76883 A24 2.10090 -0.00001 0.00000 0.00000 0.00000 2.10090 A25 2.10766 0.00001 0.00000 0.00000 0.00000 2.10766 A26 1.77631 -0.00001 0.00000 0.00000 0.00000 1.77630 A27 1.77972 0.00000 0.00000 0.00000 0.00000 1.77972 A28 1.57035 0.00000 0.00000 0.00000 0.00000 1.57035 A29 2.10189 -0.00001 0.00000 0.00000 0.00000 2.10188 A30 2.09454 -0.00002 0.00000 -0.00001 -0.00001 2.09454 A31 1.78055 0.00000 0.00000 0.00000 0.00000 1.78055 A32 1.78032 0.00000 0.00000 0.00000 0.00000 1.78032 A33 1.57125 0.00000 0.00000 0.00000 0.00000 1.57125 A34 2.10000 -0.00001 0.00000 -0.00001 -0.00001 2.09999 A35 2.09408 -0.00002 0.00000 -0.00001 -0.00001 2.09407 A36 1.78014 0.00000 0.00000 0.00000 0.00000 1.78014 A37 1.57015 0.00000 0.00000 0.00000 0.00000 1.57015 A38 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A39 2.10012 -0.00001 0.00000 -0.00001 -0.00001 2.10012 A40 2.10822 0.00001 0.00000 0.00000 0.00000 2.10822 A41 1.77675 -0.00001 0.00000 0.00000 0.00000 1.77675 A42 1.57145 0.00000 0.00000 0.00000 0.00000 1.57145 A43 1.78050 0.00000 0.00000 0.00000 0.00000 1.78050 A44 2.08078 -0.00002 0.00000 -0.00001 -0.00001 2.08077 A45 2.09385 0.00001 0.00000 0.00000 0.00000 2.09385 A46 1.56837 -0.00001 0.00000 -0.00001 -0.00001 1.56836 A47 1.76751 -0.00001 0.00000 0.00000 0.00000 1.76750 A48 1.76825 0.00000 0.00000 0.00000 0.00000 1.76825 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11128 A50 2.10148 -0.00001 0.00000 0.00000 0.00000 2.10148 A51 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 A52 2.13776 -0.00002 0.00000 -0.00001 -0.00001 2.13776 A53 2.02993 -0.00002 0.00000 -0.00001 -0.00001 2.02992 A54 2.11549 0.00003 0.00000 0.00002 0.00002 2.11550 A55 2.13768 -0.00002 0.00000 -0.00001 -0.00001 2.13767 A56 2.02972 -0.00002 0.00000 -0.00001 -0.00001 2.02971 A57 2.11579 0.00003 0.00000 0.00002 0.00002 2.11580 A58 2.07276 0.00001 0.00000 0.00001 0.00001 2.07277 A59 2.09323 -0.00001 0.00000 0.00000 0.00000 2.09322 A60 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A61 2.07286 0.00001 0.00000 0.00001 0.00001 2.07286 A62 2.09315 -0.00001 0.00000 0.00000 0.00000 2.09314 A63 2.11718 -0.00001 0.00000 0.00000 0.00000 2.11718 A64 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A65 2.10413 0.00000 0.00000 0.00000 0.00000 2.10413 A66 2.10417 0.00000 0.00000 0.00000 0.00000 2.10417 D1 -0.60970 -0.00001 0.00000 0.00000 0.00000 -0.60970 D2 0.59773 -0.00001 0.00000 -0.00001 -0.00001 0.59773 D3 2.55031 0.00003 0.00000 0.00001 0.00001 2.55032 D4 -2.52545 0.00002 0.00000 0.00001 0.00001 -2.52544 D5 0.59287 -0.00002 0.00000 -0.00001 -0.00001 0.59286 D6 -0.61179 -0.00001 0.00000 -0.00001 -0.00001 -0.61180 D7 -2.52741 0.00002 0.00000 0.00001 0.00001 -2.52740 D8 2.55112 0.00002 0.00000 0.00001 0.00001 2.55113 D9 -0.59402 0.00002 0.00000 0.00001 0.00001 -0.59401 D10 0.60989 0.00001 0.00000 0.00001 0.00001 0.60990 D11 2.52958 -0.00001 0.00000 -0.00001 -0.00001 2.52957 D12 -2.54970 -0.00002 0.00000 -0.00001 -0.00001 -2.54971 D13 0.61128 0.00001 0.00000 0.00000 0.00000 0.61128 D14 -0.59629 0.00001 0.00000 0.00001 0.00001 -0.59629 D15 -2.55205 -0.00003 0.00000 -0.00001 -0.00001 -2.55207 D16 2.52356 -0.00003 0.00000 -0.00001 -0.00001 2.52355 D17 2.33719 -0.00002 0.00000 -0.00001 -0.00001 2.33718 D18 -0.80365 -0.00002 0.00000 -0.00001 -0.00001 -0.80367 D19 0.76421 -0.00003 0.00000 -0.00001 -0.00001 0.76420 D20 -2.37663 -0.00003 0.00000 -0.00001 -0.00001 -2.37664 D21 -0.77716 0.00002 0.00000 0.00001 0.00001 -0.77715 D22 2.36519 0.00002 0.00000 0.00001 0.00001 2.36520 D23 -2.34515 0.00003 0.00000 0.00001 0.00001 -2.34514 D24 0.79719 0.00003 0.00000 0.00001 0.00001 0.79721 D25 -0.58859 0.00000 0.00000 0.00000 0.00000 -0.58859 D26 0.59118 0.00000 0.00000 0.00000 0.00000 0.59118 D27 0.59273 0.00001 0.00000 0.00000 0.00000 0.59273 D28 -0.59616 -0.00001 0.00000 -0.00001 -0.00001 -0.59617 D29 0.57538 -0.00003 0.00000 -0.00001 -0.00001 0.57537 D30 -0.60694 -0.00003 0.00000 -0.00001 -0.00001 -0.60695 D31 0.60777 0.00003 0.00000 0.00001 0.00001 0.60778 D32 -0.57540 0.00003 0.00000 0.00001 0.00001 -0.57539 D33 -1.05116 0.00000 0.00000 0.00000 0.00000 -1.05116 D34 -0.00278 -0.00001 0.00000 0.00000 0.00000 -0.00278 D35 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D36 1.04707 0.00000 0.00000 0.00000 0.00000 1.04707 D37 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 D38 0.43242 -0.00001 0.00000 0.00000 0.00000 0.43242 D39 0.45274 0.00000 0.00000 0.00000 0.00000 0.45274 D40 -0.67921 -0.00001 0.00000 0.00000 0.00000 -0.67922 D41 -1.56705 0.00000 0.00000 0.00000 0.00000 -1.56705 D42 -0.43366 0.00000 0.00000 0.00000 0.00000 -0.43365 D43 -0.45359 0.00000 0.00000 0.00000 0.00000 -0.45359 D44 0.67981 0.00001 0.00000 0.00000 0.00000 0.67981 D45 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D46 -1.04687 0.00000 0.00000 0.00000 0.00000 -1.04687 D47 1.05110 0.00000 0.00000 0.00000 0.00000 1.05111 D48 0.00292 0.00001 0.00000 0.00000 0.00000 0.00293 D49 1.04890 0.00000 0.00000 0.00000 0.00000 1.04889 D50 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D51 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D52 -1.04663 0.00000 0.00000 0.00000 0.00000 -1.04662 D53 -1.55858 0.00001 0.00000 0.00000 0.00000 -1.55858 D54 -0.44307 -0.00001 0.00000 -0.00001 -0.00001 -0.44307 D55 -0.43781 0.00002 0.00000 0.00001 0.00001 -0.43780 D56 0.67770 0.00000 0.00000 0.00000 0.00000 0.67770 D57 1.56133 -0.00001 0.00000 0.00000 0.00000 1.56133 D58 0.44605 0.00002 0.00000 0.00001 0.00001 0.44606 D59 0.43831 -0.00002 0.00000 -0.00001 -0.00001 0.43830 D60 -0.67697 0.00000 0.00000 0.00000 0.00000 -0.67697 D61 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D62 1.04645 0.00000 0.00000 0.00000 0.00000 1.04645 D63 -1.04894 0.00000 0.00000 0.00000 0.00000 -1.04894 D64 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D65 -1.54920 0.00003 0.00000 0.00002 0.00002 -1.54918 D66 -0.42679 0.00002 0.00000 0.00001 0.00001 -0.42678 D67 -0.44702 0.00000 0.00000 0.00000 0.00000 -0.44702 D68 0.67538 0.00000 0.00000 0.00000 0.00000 0.67538 D69 1.57758 0.00002 0.00000 0.00001 0.00001 1.57759 D70 0.44830 0.00002 0.00000 0.00001 0.00001 0.44831 D71 0.45380 0.00001 0.00000 0.00000 0.00000 0.45380 D72 -0.67548 0.00001 0.00000 0.00000 0.00000 -0.67548 D73 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D74 1.05238 0.00000 0.00000 0.00000 0.00000 1.05238 D75 -1.05232 0.00000 0.00000 0.00000 0.00000 -1.05232 D76 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D77 -1.05068 0.00000 0.00000 0.00000 0.00000 -1.05068 D78 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D79 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D80 1.05114 0.00000 0.00000 0.00000 0.00000 1.05114 D81 1.05350 0.00000 0.00000 0.00000 0.00000 1.05350 D82 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D83 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D84 -1.05293 0.00000 0.00000 0.00000 0.00000 -1.05293 D85 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D86 1.05196 0.00000 0.00000 0.00000 0.00000 1.05196 D87 -1.05313 0.00000 0.00000 0.00000 0.00000 -1.05313 D88 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D89 -1.57694 -0.00002 0.00000 -0.00001 -0.00001 -1.57695 D90 -0.45209 -0.00001 0.00000 0.00000 0.00000 -0.45209 D91 -0.45016 -0.00002 0.00000 -0.00001 -0.00001 -0.45017 D92 0.67469 -0.00001 0.00000 0.00000 0.00000 0.67469 D93 1.54863 -0.00003 0.00000 -0.00002 -0.00002 1.54862 D94 0.44582 -0.00001 0.00000 0.00000 0.00000 0.44581 D95 0.42705 -0.00002 0.00000 -0.00001 -0.00001 0.42704 D96 -0.67577 0.00000 0.00000 0.00000 0.00000 -0.67577 D97 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D98 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D99 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D100 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D101 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D102 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D103 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D104 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D105 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D106 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D107 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D108 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D114 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D115 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D119 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.922794D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9728 -DE/DX = -0.0001 ! ! R2 R(1,7) 2.9984 -DE/DX = 0.0 ! ! R3 R(1,8) 3.0018 -DE/DX = 0.0 ! ! R4 R(1,9) 2.9745 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4829 -DE/DX = 0.0 ! ! R6 R(2,3) 3.0147 -DE/DX = 0.0001 ! ! R7 R(2,4) 2.969 -DE/DX = -0.0001 ! ! R8 R(2,5) 2.9986 -DE/DX = 0.0 ! ! R9 R(2,10) 2.9943 -DE/DX = 0.0 ! ! R10 R(3,5) 2.8253 -DE/DX = 0.0 ! ! R11 R(3,6) 2.8893 -DE/DX = 0.0 ! ! R12 R(3,9) 2.8889 -DE/DX = 0.0 ! ! R13 R(3,10) 2.8256 -DE/DX = 0.0 ! ! R14 R(4,5) 2.8279 -DE/DX = 0.0 ! ! R15 R(4,7) 2.8892 -DE/DX = 0.0 ! ! R16 R(4,8) 2.889 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8281 -DE/DX = 0.0 ! ! R18 R(5,6) 2.8905 -DE/DX = 0.0 ! ! R19 R(5,7) 2.8868 -DE/DX = 0.0 ! ! R20 R(6,7) 2.8017 -DE/DX = 0.0 ! ! R21 R(6,9) 2.801 -DE/DX = 0.0 ! ! R22 R(7,8) 2.8016 -DE/DX = 0.0 ! ! R23 R(8,9) 2.8017 -DE/DX = 0.0 ! ! R24 R(8,10) 2.8868 -DE/DX = 0.0 ! ! R25 R(9,10) 2.8905 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3586 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3586 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4061 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0864 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4061 -DE/DX = 0.0 ! ! R31 R(13,17) 1.0864 -DE/DX = 0.0 ! ! R32 R(14,18) 1.408 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0857 -DE/DX = 0.0 ! ! R34 R(16,18) 1.408 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0857 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0867 -DE/DX = 0.0 ! ! A1 A(6,1,8) 83.1028 -DE/DX = 0.0 ! ! A2 A(6,1,11) 139.0204 -DE/DX = 0.0 ! ! A3 A(7,1,9) 83.0768 -DE/DX = 0.0 ! ! A4 A(7,1,11) 137.9615 -DE/DX = 0.0 ! ! A5 A(8,1,11) 137.8674 -DE/DX = 0.0 ! ! A6 A(9,1,11) 138.9485 -DE/DX = 0.0 ! ! A7 A(3,2,4) 83.7138 -DE/DX = 0.0 ! ! A8 A(5,2,10) 83.7995 -DE/DX = 0.0 ! ! A9 A(2,3,6) 119.4114 -DE/DX = 0.0 ! ! A10 A(2,3,9) 119.3335 -DE/DX = 0.0 ! ! A11 A(5,3,9) 101.4162 -DE/DX = 0.0 ! ! A12 A(5,3,10) 90.185 -DE/DX = 0.0 ! ! A13 A(6,3,10) 101.443 -DE/DX = 0.0 ! ! A14 A(2,4,7) 120.0675 -DE/DX = 0.0 ! ! A15 A(2,4,8) 120.0018 -DE/DX = 0.0 ! ! A16 A(5,4,8) 101.3074 -DE/DX = 0.0 ! ! A17 A(5,4,10) 90.0826 -DE/DX = 0.0 ! ! A18 A(7,4,10) 101.291 -DE/DX = 0.0 ! ! A19 A(2,5,6) 119.9151 -DE/DX = 0.0 ! ! A20 A(2,5,7) 119.1496 -DE/DX = 0.0 ! ! A21 A(3,5,4) 89.8714 -DE/DX = 0.0 ! ! A22 A(3,5,7) 101.2602 -DE/DX = 0.0 ! ! A23 A(4,5,6) 101.3468 -DE/DX = 0.0 ! ! A24 A(1,6,3) 120.3727 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.7598 -DE/DX = 0.0 ! ! A26 A(3,6,7) 101.775 -DE/DX = 0.0 ! ! A27 A(5,6,9) 101.9706 -DE/DX = 0.0 ! ! A28 A(7,6,9) 89.9742 -DE/DX = 0.0 ! ! A29 A(1,7,4) 120.4293 -DE/DX = 0.0 ! ! A30 A(1,7,5) 120.0085 -DE/DX = 0.0 ! ! A31 A(4,7,6) 102.0178 -DE/DX = 0.0 ! ! A32 A(5,7,8) 102.0046 -DE/DX = 0.0 ! ! A33 A(6,7,8) 90.0259 -DE/DX = 0.0 ! ! A34 A(1,8,4) 120.321 -DE/DX = 0.0 ! ! A35 A(1,8,10) 119.9817 -DE/DX = 0.0 ! ! A36 A(4,8,9) 101.9947 -DE/DX = 0.0 ! ! A37 A(7,8,9) 89.9627 -DE/DX = 0.0 ! ! A38 A(7,8,10) 102.0009 -DE/DX = 0.0 ! ! A39 A(1,9,3) 120.3283 -DE/DX = 0.0 ! ! A40 A(1,9,10) 120.7921 -DE/DX = 0.0 ! ! A41 A(3,9,8) 101.8005 -DE/DX = 0.0 ! ! A42 A(6,9,8) 90.0372 -DE/DX = 0.0 ! ! A43 A(6,9,10) 102.015 -DE/DX = 0.0 ! ! A44 A(2,10,8) 119.22 -DE/DX = 0.0 ! ! A45 A(2,10,9) 119.9688 -DE/DX = 0.0 ! ! A46 A(3,10,4) 89.8609 -DE/DX = 0.0 ! ! A47 A(3,10,8) 101.2706 -DE/DX = 0.0 ! ! A48 A(4,10,9) 101.3135 -DE/DX = 0.0 ! ! A49 A(1,11,12) 120.9671 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.4062 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.6267 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.4849 -DE/DX = 0.0 ! ! A53 A(11,12,15) 116.3066 -DE/DX = 0.0 ! ! A54 A(14,12,15) 121.2085 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.4799 -DE/DX = 0.0 ! ! A56 A(11,13,17) 116.2945 -DE/DX = 0.0 ! ! A57 A(16,13,17) 121.2257 -DE/DX = 0.0 ! ! A58 A(12,14,18) 118.7604 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.9331 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.3065 -DE/DX = 0.0 ! ! A61 A(13,16,18) 118.7659 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.9284 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.3057 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.8822 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.5577 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.56 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -34.9331 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 34.2476 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 146.1217 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -144.6975 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 33.9688 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -35.053 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -144.8098 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 146.1685 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -34.0348 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 34.9441 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 144.9341 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -146.0871 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 35.0236 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) -34.1652 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -146.2218 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 144.5894 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 133.911 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) -46.0459 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 43.7862 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -136.1707 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) -44.5279 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) 135.5152 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) -134.3673 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) 45.6757 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) -33.7235 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 33.8722 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 33.9608 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -34.1576 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 32.967 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -34.7751 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 34.8227 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) -32.9682 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -60.2272 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) -0.1593 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) -0.0751 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 59.9928 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 89.6323 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) 24.776 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) 25.9402 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -38.916 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -89.7853 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) -24.8466 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) -25.9886 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 38.9501 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) 0.0751 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -59.9812 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 60.2238 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) 0.1675 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 60.0973 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 0.055 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) 0.075 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -59.9672 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -89.3002 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) -25.3858 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) -25.0849 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 38.8295 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 89.4576 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 25.5567 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 25.1133 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) -38.7876 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) -0.075 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 59.9572 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -60.1001 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) -0.0679 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -88.7624 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) -24.4532 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -25.6126 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 38.6965 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 90.3889 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 25.6859 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 26.0008 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -38.7023 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) 0.0119 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 60.2971 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -60.2936 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) -0.0084 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -60.1995 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) 0.0179 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) 0.0084 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 60.2258 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 60.3608 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) 0.024 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) 0.0084 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -60.3285 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) -0.0585 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 60.2729 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -60.3398 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) -0.0084 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -90.3522 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) -25.9029 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) -25.7921 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 38.6572 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 88.73 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) 25.5433 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) 24.468 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) -38.7188 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) -179.9596 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) 0.0392 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) -0.0019 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) 179.9969 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) 179.9586 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) -0.0417 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) 0.0007 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) -179.9996 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) 0.0027 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) 179.9999 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) -179.996 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) 0.0011 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) 179.9998 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) -180.0 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) 0.0002 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) -0.0023 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) -179.9987 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) -179.9993 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) 0.0042 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) 0.0011 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) 179.9976 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) -179.999 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.008 Angstoms. Leave Link 103 at Mon Jul 21 15:26:40 2008, MaxMem= 6291456 cpu: 0.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.024909 -0.001992 0.200846 2 47 0 -0.031646 0.002546 7.120125 3 47 0 1.996518 -0.000837 4.889606 4 47 0 -1.996384 0.000170 4.894254 5 47 0 0.001356 -2.001270 4.889645 6 47 0 1.401880 -1.401202 2.433322 7 47 0 -1.399823 -1.399963 2.438348 8 47 0 -1.399848 1.401609 2.439367 9 47 0 1.401858 1.399813 2.433931 10 47 0 0.002343 2.000969 4.890508 11 7 0 0.005033 -0.000400 -2.281925 12 6 0 -1.165453 -0.005734 -2.971636 13 6 0 1.171197 0.004976 -2.978892 14 6 0 -1.213944 -0.005853 -4.376871 15 1 0 -2.074667 -0.009981 -2.377001 16 6 0 1.210828 0.005236 -4.384401 17 1 0 2.083981 0.009128 -2.389716 18 6 0 -0.003777 -0.000292 -5.096473 19 1 0 -2.172929 -0.010230 -4.885849 20 1 0 2.166625 0.009642 -4.899335 21 1 0 -0.007172 -0.000207 -6.183151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919511 0.000000 3 Ag 5.086424 3.014743 0.000000 4 Ag 5.110157 2.968957 3.992905 0.000000 5 Ag 5.097303 2.998568 2.825315 2.827852 0.000000 6 Ag 2.972841 5.098199 2.889282 4.423599 2.890515 7 Ag 2.998432 5.075232 4.416034 2.889244 2.886820 8 Ag 3.001834 5.073347 4.416541 2.889006 4.421179 9 Ag 2.974511 5.095851 2.888906 4.422696 4.422590 10 Ag 5.099538 2.994335 2.825590 2.828095 4.002239 11 N 2.482851 9.402122 7.442907 7.450048 7.445462 12 C 3.388455 10.155257 8.473324 7.909659 8.194105 13 C 3.380053 10.170397 7.911665 8.486461 8.204111 14 C 4.742390 11.557630 9.806869 9.304085 9.556514 15 H 3.324693 9.714397 8.329359 7.271684 7.815322 16 C 4.736132 11.571424 9.307231 9.817315 9.565397 17 H 3.309217 9.742330 7.279854 8.348993 7.833781 18 C 5.297397 12.216630 10.184446 10.187497 10.184620 19 H 5.541212 12.195437 10.627507 9.781702 10.210389 20 H 5.531630 12.218832 9.790424 10.641669 10.225277 21 H 6.384078 13.303299 11.252587 11.254593 11.252161 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801708 0.000000 8 Ag 3.963013 2.801572 0.000000 9 Ag 2.801015 3.960831 2.801713 0.000000 10 Ag 4.423939 4.421029 2.886775 2.890467 0.000000 11 N 5.113412 5.119899 5.121515 5.113807 7.446427 12 C 6.144274 5.591666 5.595937 6.147098 8.197800 13 C 5.596660 6.158773 6.157791 5.594411 8.202296 14 C 7.427533 6.958829 6.962514 7.430030 9.559864 15 H 6.095990 5.057178 5.064126 6.100723 7.821418 16 C 6.963900 7.439084 7.438366 6.962111 9.563855 17 H 5.071093 6.118221 6.115236 5.066248 7.829579 18 C 7.786926 7.789836 7.791227 7.787367 10.185522 19 H 8.263433 7.494859 7.499982 8.267195 10.215375 20 H 7.506208 8.279379 8.277309 7.502948 10.222060 21 H 8.842613 8.844717 8.846041 8.843050 11.253031 11 12 13 14 15 11 N 0.000000 12 C 1.358590 0.000000 13 C 1.358577 2.336687 0.000000 14 C 2.423784 1.406071 2.764663 0.000000 15 H 2.081894 1.086407 3.301232 2.177232 0.000000 16 C 2.423712 2.764550 1.406067 2.424809 3.850242 17 H 2.081763 3.301163 1.086425 3.850366 4.158712 18 C 2.814561 2.421663 2.421723 1.407963 3.418216 19 H 3.394707 2.163155 3.849662 1.085694 2.510771 20 H 3.394616 3.849546 2.163099 3.420739 4.934684 21 H 3.901245 3.414011 3.414067 2.172320 4.331444 16 17 18 19 20 16 C 0.000000 17 H 2.177425 0.000000 18 C 1.407957 3.418385 0.000000 19 H 3.420746 4.934809 2.179376 0.000000 20 H 1.085691 2.510979 2.179359 4.339620 0.000000 21 H 2.172339 4.331646 1.086683 2.524598 2.524614 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455249 0.0526733 0.0522238 Leave Link 202 at Mon Jul 21 15:26:40 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37984 -10.26563 -10.26551 -10.24991 -10.24093 Alpha occ. eigenvalues -- -10.24088 -3.60223 -3.60207 -3.60201 -3.60185 Alpha occ. eigenvalues -- -3.60178 -3.60159 -3.60150 -3.60142 -3.58411 Alpha occ. eigenvalues -- -3.57533 -2.24284 -2.24228 -2.24226 -2.24220 Alpha occ. eigenvalues -- -2.24213 -2.24175 -2.24171 -2.24109 -2.24073 Alpha occ. eigenvalues -- -2.24030 -2.24029 -2.23994 -2.23966 -2.23943 Alpha occ. eigenvalues -- -2.23935 -2.23934 -2.23908 -2.23899 -2.23893 Alpha occ. eigenvalues -- -2.23876 -2.23858 -2.23854 -2.23841 -2.23832 Alpha occ. eigenvalues -- -2.22276 -2.22239 -2.22106 -2.21394 -2.21261 Alpha occ. eigenvalues -- -2.21258 -0.98559 -0.84018 -0.80082 -0.66787 Alpha occ. eigenvalues -- -0.66354 -0.56440 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40198 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36447 -0.36192 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35597 -0.35494 -0.35489 -0.35440 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35112 -0.34352 -0.34333 -0.33876 Alpha occ. eigenvalues -- -0.33870 -0.33768 -0.33416 -0.33275 -0.33261 Alpha occ. eigenvalues -- -0.33242 -0.32916 -0.32825 -0.32747 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32133 -0.31726 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31172 -0.31147 -0.30932 -0.30914 -0.30898 Alpha occ. eigenvalues -- -0.30720 -0.30481 -0.30218 -0.30211 -0.30115 Alpha occ. eigenvalues -- -0.30045 -0.29909 -0.29903 -0.29642 -0.29474 Alpha occ. eigenvalues -- -0.29361 -0.29351 -0.29301 -0.29043 -0.28946 Alpha occ. eigenvalues -- -0.28925 -0.27573 -0.21901 -0.19403 -0.19387 Alpha occ. eigenvalues -- -0.13406 Alpha virt. eigenvalues -- -0.08913 -0.08869 -0.07545 -0.07512 -0.06705 Alpha virt. eigenvalues -- -0.05166 -0.04811 -0.02845 -0.00891 -0.00618 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00687 0.01464 0.01525 Alpha virt. eigenvalues -- 0.01757 0.02000 0.02015 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05274 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06362 0.06417 0.06763 0.07148 0.07622 Alpha virt. eigenvalues -- 0.07931 0.07948 0.08170 0.08365 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10014 0.10048 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10943 0.10968 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12093 0.12164 0.12188 0.12298 Alpha virt. eigenvalues -- 0.13634 0.13698 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19882 0.21075 0.21249 0.21329 0.21543 Alpha virt. eigenvalues -- 0.21672 0.21776 0.23984 0.24624 0.25630 Alpha virt. eigenvalues -- 0.25759 0.26095 0.27211 0.27485 0.28512 Alpha virt. eigenvalues -- 0.28702 0.30053 0.30104 0.30796 0.31650 Alpha virt. eigenvalues -- 0.32061 0.32974 0.34498 0.34793 0.35378 Alpha virt. eigenvalues -- 0.36586 0.37027 0.37685 0.38981 0.40923 Alpha virt. eigenvalues -- 0.42079 0.43031 0.44333 0.45502 0.47381 Alpha virt. eigenvalues -- 0.53071 0.54768 0.55198 0.56760 0.56986 Alpha virt. eigenvalues -- 0.57158 0.57395 0.58003 0.58717 0.58773 Alpha virt. eigenvalues -- 0.59853 0.61031 0.62722 0.63449 0.66757 Alpha virt. eigenvalues -- 0.67051 0.67291 0.67464 0.67477 0.67769 Alpha virt. eigenvalues -- 0.67923 0.68721 0.71427 0.72308 0.72710 Alpha virt. eigenvalues -- 0.73496 0.74232 0.74240 0.74989 0.76627 Alpha virt. eigenvalues -- 0.76665 0.76741 0.79801 0.82919 0.86136 Alpha virt. eigenvalues -- 0.88176 0.89607 0.89613 0.90361 0.92012 Alpha virt. eigenvalues -- 0.92925 0.94184 0.94373 0.94885 0.94951 Alpha virt. eigenvalues -- 1.00592 1.00657 1.03042 1.04122 1.04555 Alpha virt. eigenvalues -- 1.06303 1.06539 1.08507 1.08714 1.08949 Alpha virt. eigenvalues -- 1.09586 1.12224 1.12377 1.12994 1.13197 Alpha virt. eigenvalues -- 1.13334 1.14218 1.19710 1.20958 1.21181 Alpha virt. eigenvalues -- 1.38335 1.45158 1.51901 1.59081 1.65591 Alpha virt. eigenvalues -- 1.67146 1.82782 1.83406 2.60636 2.81321 Alpha virt. eigenvalues -- 2.83629 3.42069 3.92869 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27573 -0.21901 -0.19403 -0.19387 -0.13406 1 1 Ag 1S 0.00072 0.00035 0.00000 0.00000 0.00748 2 2S -0.17973 -0.21784 -0.00026 -0.00001 0.31646 3 3S -0.07828 -0.02845 0.00194 0.00001 0.06734 4 4PX -0.00046 0.00038 -0.02486 0.00176 -0.00180 5 4PY 0.00004 -0.00004 0.00171 0.02408 0.00016 6 4PZ -0.03223 0.04763 0.00018 0.00000 -0.03188 7 5PX 0.00038 -0.00045 0.04953 -0.00352 0.00287 8 5PY -0.00004 0.00004 -0.00334 -0.04721 -0.00024 9 5PZ 0.05153 -0.06710 -0.00016 0.00000 0.03351 10 6PX 0.00096 -0.00058 -0.00260 0.00019 0.00420 11 6PY 0.00007 -0.00003 0.00038 0.00556 -0.00011 12 6PZ -0.01233 0.00563 0.00070 0.00000 -0.04733 13 7D 0 0.65383 -0.07597 -0.00268 -0.00003 0.08449 14 7D+1 0.01460 -0.00022 -0.09921 0.00701 -0.00194 15 7D-1 -0.00115 -0.00002 0.00715 0.10051 0.00019 16 7D+2 -0.00964 0.00456 0.00071 -0.00010 -0.00382 17 7D-2 -0.00008 0.00009 -0.00010 -0.00069 -0.00006 18 8D 0 0.18555 -0.02171 -0.00084 -0.00001 0.02197 19 8D+1 0.00373 -0.00021 -0.03015 0.00213 -0.00042 20 8D-1 -0.00030 0.00001 0.00218 0.03067 0.00004 21 8D+2 -0.00159 0.00021 0.00016 -0.00002 0.00079 22 8D-2 -0.00002 0.00001 -0.00001 -0.00008 0.00000 23 2 Ag 1S -0.00027 -0.00006 0.00002 0.00000 0.01184 24 2S 0.01661 0.27973 0.00106 0.00002 0.39235 25 3S 0.01695 0.07108 -0.00088 -0.00002 0.21552 26 4PX 0.00005 0.00015 -0.02269 0.00161 0.00133 27 4PY 0.00000 -0.00002 0.00162 0.02288 -0.00012 28 4PZ 0.00324 0.03040 -0.00020 0.00000 -0.00524 29 5PX -0.00014 0.00011 0.04198 -0.00299 -0.00131 30 5PY 0.00001 -0.00001 -0.00299 -0.04233 0.00011 31 5PZ -0.00842 -0.03135 0.00048 0.00001 0.04649 32 6PX -0.00012 -0.00007 -0.00157 0.00010 -0.00229 33 6PY 0.00001 0.00000 0.00002 0.00009 0.00019 34 6PZ -0.00316 0.00844 0.00054 0.00001 0.03222 35 7D 0 -0.02471 -0.01401 0.00218 0.00003 0.02618 36 7D+1 -0.00130 -0.00190 0.10515 -0.00747 -0.00336 37 7D-1 0.00009 0.00018 -0.00748 -0.10566 0.00030 38 7D+2 -0.00055 -0.00035 -0.00092 0.00014 -0.00024 39 7D-2 -0.00003 -0.00001 0.00014 0.00091 -0.00002 40 8D 0 -0.00623 -0.00333 0.00068 0.00001 0.00749 41 8D+1 -0.00034 -0.00022 0.03195 -0.00227 -0.00064 42 8D-1 0.00002 0.00002 -0.00227 -0.03204 0.00006 43 8D+2 -0.00007 -0.00010 -0.00014 0.00002 0.00003 44 8D-2 -0.00001 0.00000 0.00003 0.00022 -0.00001 45 3 Ag 1S -0.00007 0.00075 0.00453 -0.00032 -0.00244 46 2S 0.01742 0.14493 0.28922 -0.02020 -0.08759 47 3S -0.00101 -0.00815 0.06122 -0.00429 -0.02719 48 4PX 0.00264 0.02235 -0.00602 0.00047 0.01144 49 4PY 0.00001 -0.00007 0.00350 0.04958 -0.00014 50 4PZ 0.00031 -0.03409 0.02545 -0.00183 -0.05079 51 5PX -0.00035 -0.02461 0.03156 -0.00230 -0.03071 52 5PY -0.00002 0.00009 -0.00628 -0.08885 0.00025 53 5PZ -0.00259 0.06669 -0.03678 0.00267 0.09726 54 6PX -0.00138 0.01449 0.02359 -0.00167 -0.01429 55 6PY 0.00001 0.00003 -0.00008 -0.00113 0.00015 56 6PZ 0.00851 0.00478 0.00575 -0.00039 0.02081 57 7D 0 0.00094 0.06764 -0.05375 0.00389 -0.03457 58 7D+1 -0.00132 0.09583 -0.00101 0.00013 0.06061 59 7D-1 0.00001 -0.00003 -0.00462 -0.06568 -0.00021 60 7D+2 0.00360 -0.02713 0.05307 -0.00384 -0.03236 61 7D-2 -0.00016 0.00022 -0.00841 -0.11869 0.00024 62 8D 0 0.00131 0.02126 -0.01693 0.00123 -0.00673 63 8D+1 0.00005 0.02916 -0.00076 0.00007 0.01808 64 8D-1 0.00000 -0.00001 -0.00145 -0.02055 -0.00005 65 8D+2 -0.00014 -0.01037 0.01396 -0.00102 -0.01025 66 8D-2 -0.00004 0.00008 -0.00265 -0.03741 0.00008 67 4 Ag 1S -0.00009 0.00071 -0.00443 0.00032 -0.00183 68 2S 0.01659 0.15269 -0.28372 0.02035 -0.06928 69 3S 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1.67331 60 7D+2 1.68776 61 7D-2 1.67589 62 8D 0 0.29335 63 8D+1 0.29451 64 8D-1 0.29543 65 8D+2 0.29878 66 8D-2 0.29187 67 4 Ag 1S 1.98772 68 2S 0.67030 69 3S 0.09636 70 4PX 1.99804 71 4PY 1.99805 72 4PZ 1.99845 73 5PX 0.06762 74 5PY 0.10778 75 5PZ 0.17918 76 6PX -0.00355 77 6PY -0.00383 78 6PZ -0.00090 79 7D 0 1.67433 80 7D+1 1.68785 81 7D-1 1.67357 82 7D+2 1.68784 83 7D-2 1.67619 84 8D 0 0.29309 85 8D+1 0.29422 86 8D-1 0.29512 87 8D+2 0.29864 88 8D-2 0.29178 89 5 Ag 1S 1.98775 90 2S 0.67633 91 3S 0.10640 92 4PX 1.99804 93 4PY 1.99804 94 4PZ 1.99842 95 5PX 0.10695 96 5PY 0.06808 97 5PZ 0.17161 98 6PX -0.00331 99 6PY -0.00347 100 6PZ -0.00181 101 7D 0 1.67444 102 7D+1 1.67340 103 7D-1 1.68802 104 7D+2 1.68782 105 7D-2 1.67586 106 8D 0 0.29329 107 8D+1 0.29525 108 8D-1 0.29439 109 8D+2 0.29873 110 8D-2 0.29183 111 6 Ag 1S 1.98731 112 2S 0.67645 113 3S 0.07956 114 4PX 1.99804 115 4PY 1.99804 116 4PZ 1.99851 117 5PX 0.09049 118 5PY 0.09123 119 5PZ 0.19149 120 6PX -0.00452 121 6PY -0.00287 122 6PZ 0.00153 123 7D 0 1.67276 124 7D+1 1.67953 125 7D-1 1.67979 126 7D+2 1.67547 127 7D-2 1.68797 128 8D 0 0.29353 129 8D+1 0.29477 130 8D-1 0.29444 131 8D+2 0.29149 132 8D-2 0.29817 133 7 Ag 1S 1.98735 134 2S 0.68043 135 3S 0.08576 136 4PX 1.99804 137 4PY 1.99804 138 4PZ 1.99847 139 5PX 0.09184 140 5PY 0.09099 141 5PZ 0.18229 142 6PX -0.00350 143 6PY -0.00288 144 6PZ 0.00563 145 7D 0 1.67299 146 7D+1 1.67979 147 7D-1 1.67958 148 7D+2 1.67545 149 7D-2 1.68802 150 8D 0 0.29374 151 8D+1 0.29473 152 8D-1 0.29485 153 8D+2 0.29154 154 8D-2 0.29822 155 8 Ag 1S 1.98735 156 2S 0.68083 157 3S 0.08726 158 4PX 1.99804 159 4PY 1.99804 160 4PZ 1.99847 161 5PX 0.09182 162 5PY 0.09106 163 5PZ 0.18137 164 6PX -0.00349 165 6PY -0.00281 166 6PZ 0.00550 167 7D 0 1.67303 168 7D+1 1.67978 169 7D-1 1.67962 170 7D+2 1.67544 171 7D-2 1.68803 172 8D 0 0.29377 173 8D+1 0.29476 174 8D-1 0.29484 175 8D+2 0.29155 176 8D-2 0.29823 177 9 Ag 1S 1.98731 178 2S 0.67677 179 3S 0.07934 180 4PX 1.99804 181 4PY 1.99804 182 4PZ 1.99850 183 5PX 0.09046 184 5PY 0.09138 185 5PZ 0.19076 186 6PX -0.00454 187 6PY -0.00276 188 6PZ 0.00182 189 7D 0 1.67277 190 7D+1 1.67952 191 7D-1 1.67980 192 7D+2 1.67548 193 7D-2 1.68796 194 8D 0 0.29354 195 8D+1 0.29480 196 8D-1 0.29444 197 8D+2 0.29150 198 8D-2 0.29817 199 10 Ag 1S 1.98775 200 2S 0.67563 201 3S 0.10551 202 4PX 1.99804 203 4PY 1.99804 204 4PZ 1.99842 205 5PX 0.10691 206 5PY 0.06810 207 5PZ 0.17287 208 6PX -0.00332 209 6PY -0.00360 210 6PZ -0.00231 211 7D 0 1.67440 212 7D+1 1.67342 213 7D-1 1.68799 214 7D+2 1.68782 215 7D-2 1.67589 216 8D 0 0.29326 217 8D+1 0.29522 218 8D-1 0.29437 219 8D+2 0.29872 220 8D-2 0.29182 221 11 N 1S 1.99873 222 2S 0.86886 223 3S 0.74208 224 4PX 0.95224 225 4PY 0.84472 226 4PZ 1.16230 227 5PX -0.09886 228 5PY 0.32916 229 5PZ 0.31948 230 12 C 1S 1.99813 231 2S 0.76025 232 3S 0.48526 233 4PX 0.91377 234 4PY 0.73449 235 4PZ 0.93516 236 5PX 0.11144 237 5PY 0.21022 238 5PZ 0.06461 239 13 C 1S 1.99813 240 2S 0.76031 241 3S 0.48519 242 4PX 0.91464 243 4PY 0.73419 244 4PZ 0.93457 245 5PX 0.11127 246 5PY 0.20989 247 5PZ 0.06281 248 14 C 1S 1.99818 249 2S 0.74891 250 3S 0.50631 251 4PX 0.94915 252 4PY 0.74656 253 4PZ 0.92497 254 5PX 0.08396 255 5PY 0.24821 256 5PZ -0.02767 257 15 H 1S 0.52218 258 2S 0.23269 259 16 C 1S 1.99818 260 2S 0.74887 261 3S 0.50659 262 4PX 0.94897 263 4PY 0.74650 264 4PZ 0.92522 265 5PX 0.08261 266 5PY 0.24820 267 5PZ -0.02609 268 17 H 1S 0.52205 269 2S 0.23230 270 18 C 1S 1.99817 271 2S 0.75480 272 3S 0.50175 273 4PX 0.92508 274 4PY 0.71200 275 4PZ 0.96019 276 5PX -0.06087 277 5PY 0.23087 278 5PZ 0.14444 279 19 H 1S 0.51937 280 2S 0.24211 281 20 H 1S 0.51936 282 2S 0.24200 283 21 H 1S 0.52080 284 2S 0.23631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.659053 -0.008767 -0.002269 -0.000828 0.002765 0.090711 2 Ag -0.008767 18.957004 0.083180 0.088290 0.075589 -0.004290 3 Ag -0.002269 0.083180 18.635224 0.016787 0.054211 0.057407 4 Ag -0.000828 0.088290 0.016787 18.623557 0.049467 0.012990 5 Ag 0.002765 0.075589 0.054211 0.049467 18.628557 0.060052 6 Ag 0.090711 -0.004290 0.057407 0.012990 0.060052 18.628808 7 Ag 0.089331 -0.006594 0.012517 0.057705 0.061693 0.047892 8 Ag 0.088935 -0.006664 0.012525 0.058055 0.012944 0.017434 9 Ag 0.090586 -0.004446 0.057393 0.012959 0.013153 0.054809 10 Ag 0.002818 0.076176 0.053876 0.049009 0.018052 0.013201 11 N 0.055495 0.000022 0.000442 0.000295 -0.000584 -0.003757 12 C -0.002343 0.000002 -0.000060 -0.000121 0.000047 -0.002604 13 C -0.002339 0.000002 -0.000126 -0.000060 0.000049 0.002149 14 C -0.002354 0.000000 0.000001 0.000058 -0.000023 -0.000587 15 H 0.011811 -0.000001 -0.000027 -0.000282 0.000060 0.001865 16 C -0.002456 0.000000 0.000066 -0.000001 -0.000021 0.000741 17 H 0.012912 -0.000001 -0.000310 -0.000017 0.000039 -0.003476 18 C -0.003746 0.000000 -0.000001 -0.000002 0.000000 0.000005 19 H 0.002341 0.000000 0.000000 -0.000011 0.000001 0.000146 20 H 0.002424 0.000000 -0.000011 0.000000 0.000001 -0.000302 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000012 7 8 9 10 11 12 1 Ag 0.089331 0.088935 0.090586 0.002818 0.055495 -0.002343 2 Ag -0.006594 -0.006664 -0.004446 0.076176 0.000022 0.000002 3 Ag 0.012517 0.012525 0.057393 0.053876 0.000442 -0.000060 4 Ag 0.057705 0.058055 0.012959 0.049009 0.000295 -0.000121 5 Ag 0.061693 0.012944 0.013153 0.018052 -0.000584 0.000047 6 Ag 0.047892 0.017434 0.054809 0.013201 -0.003757 -0.002604 7 Ag 18.635945 0.059039 0.017320 0.012969 -0.005128 0.002375 8 Ag 0.059039 18.636562 0.048243 0.061772 -0.004965 0.002298 9 Ag 0.017320 0.048243 18.629123 0.059832 -0.003858 -0.002614 10 Ag 0.012969 0.061772 0.059832 18.627681 -0.000586 0.000045 11 N -0.005128 -0.004965 -0.003858 -0.000586 6.325420 0.462332 12 C 0.002375 0.002298 -0.002614 0.000045 0.462332 5.281862 13 C -0.002486 -0.002468 0.002199 0.000050 0.461714 -0.197092 14 C 0.000590 0.000610 -0.000591 -0.000022 -0.043292 0.452676 15 H -0.003023 -0.003061 0.001871 0.000056 -0.026545 0.328426 16 C -0.000678 -0.000662 0.000730 -0.000021 -0.043369 -0.028710 17 H 0.002027 0.001996 -0.003440 0.000042 -0.026686 0.006367 18 C 0.000016 0.000014 0.000006 0.000000 -0.035028 -0.076481 19 H -0.000280 -0.000278 0.000147 0.000001 0.003482 -0.018054 20 H 0.000157 0.000154 -0.000304 0.000001 0.003471 0.000802 21 H -0.000016 -0.000015 -0.000012 0.000000 -0.000182 0.004191 13 14 15 16 17 18 1 Ag -0.002339 -0.002354 0.011811 -0.002456 0.012912 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000126 0.000001 -0.000027 0.000066 -0.000310 -0.000001 4 Ag -0.000060 0.000058 -0.000282 -0.000001 -0.000017 -0.000002 5 Ag 0.000049 -0.000023 0.000060 -0.000021 0.000039 0.000000 6 Ag 0.002149 -0.000587 0.001865 0.000741 -0.003476 0.000005 7 Ag -0.002486 0.000590 -0.003023 -0.000678 0.002027 0.000016 8 Ag -0.002468 0.000610 -0.003061 -0.000662 0.001996 0.000014 9 Ag 0.002199 -0.000591 0.001871 0.000730 -0.003440 0.000006 10 Ag 0.000050 -0.000022 0.000056 -0.000021 0.000042 0.000000 11 N 0.461714 -0.043292 -0.026545 -0.043369 -0.026686 -0.035028 12 C -0.197092 0.452676 0.328426 -0.028710 0.006367 -0.076481 13 C 5.280625 -0.028859 0.006404 0.452129 0.328380 -0.076189 14 C -0.028859 5.088682 -0.050607 -0.057353 -0.000956 0.527751 15 H 0.006404 -0.050607 0.482608 -0.000961 -0.000069 0.004433 16 C 0.452129 -0.057353 -0.000961 5.089671 -0.050748 0.527749 17 H 0.328380 -0.000956 -0.000069 -0.050748 0.481989 0.004399 18 C -0.076189 0.527751 0.004433 0.527749 0.004399 5.005401 19 H 0.000813 0.312802 0.001977 0.004623 0.000004 -0.018097 20 H -0.018061 0.004624 0.000004 0.312975 0.001967 -0.018188 21 H 0.004159 -0.024576 -0.000068 -0.024654 -0.000068 0.324391 19 20 21 1 Ag 0.002341 0.002424 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000146 -0.000302 -0.000012 7 Ag -0.000280 0.000157 -0.000016 8 Ag -0.000278 0.000154 -0.000015 9 Ag 0.000147 -0.000304 -0.000012 10 Ag 0.000001 0.000001 0.000000 11 N 0.003482 0.003471 -0.000182 12 C -0.018054 0.000802 0.004191 13 C 0.000813 -0.018061 0.004159 14 C 0.312802 0.004624 -0.024576 15 H 0.001977 0.000004 -0.000068 16 C 0.004623 0.312975 -0.024654 17 H 0.000004 0.001967 -0.000068 18 C -0.018097 -0.018188 0.324391 19 H 0.473581 -0.000076 -0.001648 20 H -0.000076 0.473375 -0.001647 21 H -0.001648 -0.001647 0.476899 Mulliken atomic charges: 1 1 Ag -0.084445 2 Ag -0.249502 3 Ag 0.019176 4 Ag 0.032148 5 Ag 0.023949 6 Ag 0.026818 7 Ag 0.018630 8 Ag 0.017533 9 Ag 0.026897 10 Ag 0.025048 11 N -0.118693 12 C -0.213343 13 C -0.210993 14 C -0.178575 15 H 0.245130 16 C -0.179051 17 H 0.245651 18 C -0.166431 19 H 0.238524 20 H 0.238636 21 H 0.242891 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084445 2 Ag -0.249502 3 Ag 0.019176 4 Ag 0.032148 5 Ag 0.023949 6 Ag 0.026818 7 Ag 0.018630 8 Ag 0.017533 9 Ag 0.026897 10 Ag 0.025048 11 N -0.118693 12 C 0.031787 13 C 0.034658 14 C 0.059950 15 H 0.000000 16 C 0.059584 17 H 0.000000 18 C 0.076460 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.158804 2 Ag -0.326541 3 Ag 0.046705 4 Ag 0.058318 5 Ag 0.049379 6 Ag 0.037156 7 Ag 0.034896 8 Ag 0.035027 9 Ag 0.036798 10 Ag 0.050470 11 N -0.560430 12 C 0.114550 13 C 0.116699 14 C -0.116900 15 H 0.090171 16 C -0.115809 17 H 0.092243 18 C 0.073604 19 H 0.040318 20 H 0.040530 21 H 0.044010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.158804 2 Ag -0.326541 3 Ag 0.046705 4 Ag 0.058318 5 Ag 0.049379 6 Ag 0.037156 7 Ag 0.034896 8 Ag 0.035027 9 Ag 0.036798 10 Ag 0.050470 11 N -0.560430 12 C 0.204721 13 C 0.208942 14 C -0.076582 15 H 0.000000 16 C -0.075278 17 H 0.000000 18 C 0.117613 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16640.8682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0042 Y= -0.0009 Z= -9.6204 Tot= 9.6204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3763 YY= -236.6829 ZZ= -240.7256 XY= 0.0432 XZ= 0.6029 YZ= -0.0519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2186 YY= -2.0880 ZZ= -6.1307 XY= 0.0432 XZ= 0.6029 YZ= -0.0519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1553 YYY= 0.0515 ZZZ= -2220.7174 XYY= -0.0203 XXY= 0.0117 XXZ= -627.9043 XZZ= 4.9427 YZZ= -0.4192 YYZ= -588.1539 XYZ= -0.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.4364 YYYY= -2207.1148 ZZZZ=-25223.7582 XXXY= -0.0616 XXXZ= 14.7279 YYYX= -0.3953 YYYZ= -1.3415 ZZZX= 52.5184 ZZZY= -4.5999 XXYY= -782.7396 XXZZ= -4263.7099 YYZZ= -4384.6682 XXYZ= -0.4462 YYXZ= 5.1003 ZZXY= 0.6475 N-N= 3.261319644406D+03 E-N=-1.023213235986D+04 KE= 7.865514502609D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27573 2.69753 113 O -0.21901 0.95076 114 O -0.19403 0.88906 115 O -0.19387 0.89157 116 O -0.13406 0.70023 117 V -0.08913 0.57966 118 V -0.08869 0.59507 119 V -0.07545 0.50242 120 V -0.07512 0.50411 121 V -0.06705 1.53642 Total kinetic energy from orbitals= 7.865514502609D+02 Exact polarizability: 410.858 0.138 377.893 -2.248 0.150 706.905 Approx polarizability:1091.689 0.3291004.305 -3.598 0.2431512.841 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 21 15:26:43 2008, MaxMem= 6291456 cpu: 1.9 (Enter /share/apps//g03/l716.exe) Dipole = 1.66262763D-03-3.64158967D-04-3.78495627D+00 Polarizability= 4.10857833D+02 1.38355521D-01 3.77892550D+02 -2.24804067D+00 1.49737050D-01 7.06904713D+02 Full mass-weighted force constant matrix: Low frequencies --- -37.1257 -36.6752 -10.7459 -0.7749 -0.0004 -0.0004 Low frequencies --- 0.0001 3.1715 4.5976 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 96.5795009 174.6617724 71.1832019 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -37.0899 -36.6551 -10.6110 Red. masses -- 82.8864 83.1566 4.0107 Frc consts -- 0.0672 0.0658 0.0003 IR Inten -- 0.0003 0.0204 0.0005 Atom AN X Y Z X Y Z X Y Z 1 47 0.05 -0.45 0.00 -0.46 -0.05 0.01 0.00 0.00 0.00 2 47 -0.06 0.52 0.00 0.53 0.06 -0.01 0.00 0.01 0.00 3 47 0.01 -0.14 -0.02 -0.16 -0.01 0.21 0.00 0.01 0.00 4 47 0.01 -0.14 0.02 -0.05 -0.02 -0.18 0.00 -0.01 0.00 5 47 0.02 -0.11 -0.19 -0.14 -0.06 -0.03 0.01 0.00 0.00 6 47 0.02 0.05 -0.16 0.08 0.01 0.14 -0.01 0.02 -0.01 7 47 0.03 0.12 -0.15 0.08 0.01 -0.17 -0.01 -0.03 0.01 8 47 -0.05 0.12 0.18 0.08 0.00 -0.14 0.01 -0.03 -0.01 9 47 -0.04 0.05 0.13 0.08 0.01 0.17 0.01 0.02 0.01 10 47 0.01 -0.11 0.19 -0.14 0.04 0.01 -0.01 0.00 0.00 11 7 -0.01 0.23 0.00 0.12 0.02 -0.01 0.00 0.00 0.00 12 6 -0.01 0.19 0.00 0.13 0.02 -0.02 0.00 0.24 0.00 13 6 -0.01 0.18 0.00 0.13 0.02 0.01 0.00 -0.23 0.00 14 6 -0.01 0.09 0.00 0.15 0.01 -0.02 0.00 0.26 0.00 15 1 -0.01 0.22 0.00 0.12 0.02 -0.04 0.00 0.43 0.00 16 6 -0.01 0.09 0.00 0.15 0.01 0.01 0.00 -0.24 0.00 17 1 -0.01 0.21 0.00 0.12 0.02 0.02 0.00 -0.42 0.00 18 6 -0.02 0.04 0.00 0.16 0.01 -0.01 0.00 0.01 0.00 19 1 -0.02 0.06 0.00 0.16 0.01 -0.04 0.00 0.45 0.00 20 1 -0.02 0.05 0.00 0.16 0.01 0.03 0.00 -0.44 0.00 21 1 -0.02 -0.04 0.00 0.18 0.00 -0.01 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 2.3798 6.9491 12.8878 Red. masses -- 31.8025 57.5355 9.4500 Frc consts -- 0.0001 0.0016 0.0009 IR Inten -- 0.0081 0.0385 0.3998 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.04 0.00 -0.10 -0.01 0.00 -0.07 0.00 0.00 2 47 0.01 -0.06 0.00 0.07 0.01 0.00 0.04 0.00 0.00 3 47 0.00 0.02 0.00 0.35 0.00 -0.12 -0.01 0.00 -0.05 4 47 0.00 -0.01 0.00 -0.33 0.00 -0.08 0.06 0.00 0.08 5 47 0.00 0.00 0.00 0.00 0.34 0.10 0.02 -0.04 -0.01 6 47 0.18 -0.16 0.06 -0.03 -0.01 -0.01 -0.05 0.00 -0.04 7 47 0.18 0.18 -0.06 -0.02 -0.01 0.01 -0.06 0.00 0.05 8 47 -0.19 0.18 0.06 -0.01 0.00 0.01 -0.05 -0.01 0.04 9 47 -0.18 -0.16 -0.06 -0.03 0.01 -0.01 -0.05 0.00 -0.05 10 47 0.00 0.00 0.00 0.00 -0.34 0.10 0.02 0.04 -0.01 11 7 0.00 -0.04 0.00 0.05 0.00 -0.01 0.06 0.00 0.00 12 6 0.01 0.14 0.00 0.10 0.01 -0.09 0.13 0.00 -0.12 13 6 0.01 -0.25 0.00 0.10 0.01 0.08 0.13 0.01 0.11 14 6 0.01 0.12 0.00 0.19 0.02 -0.09 0.27 0.01 -0.12 15 1 0.00 0.31 -0.01 0.05 0.01 -0.15 0.07 0.00 -0.21 16 6 0.01 -0.29 0.00 0.19 0.01 0.08 0.27 0.01 0.12 17 1 0.01 -0.39 0.01 0.05 0.00 0.14 0.07 0.00 0.20 18 6 0.01 -0.10 0.00 0.24 0.02 -0.01 0.34 0.02 0.00 19 1 0.01 0.27 -0.01 0.23 0.02 -0.16 0.32 0.02 -0.22 20 1 0.01 -0.46 0.01 0.23 0.02 0.15 0.32 0.02 0.21 21 1 0.02 -0.12 0.00 0.32 0.02 -0.01 0.45 0.02 0.00 7 8 9 A A A Frequencies -- 13.2838 51.4187 52.1360 Red. masses -- 9.0556 17.0307 23.5682 Frc consts -- 0.0009 0.0265 0.0377 IR Inten -- 0.7792 1.0466 0.5064 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.08 0.00 -0.01 0.21 0.00 0.27 0.01 -0.02 2 47 0.00 -0.05 0.00 -0.01 0.18 0.00 0.24 0.01 0.00 3 47 0.00 -0.02 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 4 47 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.03 0.00 0.06 5 47 0.00 -0.02 -0.06 0.00 -0.01 0.04 -0.07 0.01 0.01 6 47 -0.02 0.07 -0.05 0.00 -0.09 -0.02 -0.10 -0.02 0.03 7 47 -0.02 0.04 -0.04 0.03 -0.08 -0.01 -0.09 0.02 -0.02 8 47 0.01 0.04 0.04 -0.02 -0.08 0.01 -0.10 -0.03 -0.02 9 47 0.01 0.07 0.04 0.01 -0.09 0.02 -0.10 0.01 0.03 10 47 0.00 -0.02 0.06 0.00 -0.01 -0.05 -0.07 -0.01 0.00 11 7 0.00 -0.03 0.00 -0.01 0.38 0.00 0.27 0.02 -0.03 12 6 0.01 -0.12 0.00 -0.01 0.24 0.00 0.18 0.01 0.13 13 6 0.01 -0.12 0.00 -0.01 0.24 0.01 0.18 0.01 -0.19 14 6 0.01 -0.31 -0.01 0.00 -0.07 0.00 -0.01 0.00 0.13 15 1 0.00 -0.04 -0.01 -0.01 0.36 -0.01 0.26 0.02 0.25 16 6 0.01 -0.30 0.00 0.00 -0.07 0.01 -0.02 0.00 -0.20 17 1 0.00 -0.04 0.01 -0.01 0.36 0.01 0.26 0.02 -0.31 18 6 0.02 -0.40 0.00 0.01 -0.24 0.00 -0.11 -0.01 -0.03 19 1 0.01 -0.38 -0.01 0.00 -0.18 -0.01 -0.08 -0.01 0.26 20 1 0.01 -0.37 0.01 0.00 -0.18 0.01 -0.09 -0.01 -0.33 21 1 0.02 -0.55 0.00 0.01 -0.48 0.00 -0.26 -0.03 -0.03 10 11 12 A A A Frequencies -- 56.4238 60.8241 65.8957 Red. masses -- 106.6039 12.0025 103.3731 Frc consts -- 0.2000 0.0262 0.2645 IR Inten -- 0.0003 1.1148 0.0367 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.01 0.00 -0.01 0.00 -0.15 -0.03 0.00 -0.02 2 47 0.00 0.01 0.00 -0.01 0.00 0.10 -0.10 -0.01 0.01 3 47 0.00 0.35 0.00 -0.02 0.00 0.05 0.32 0.03 0.31 4 47 0.00 -0.35 0.00 0.01 0.00 0.05 0.34 0.03 -0.32 5 47 0.35 0.00 -0.01 0.00 0.02 0.05 0.23 0.03 -0.02 6 47 -0.25 -0.26 0.00 -0.01 0.02 0.01 -0.24 0.04 0.18 7 47 -0.25 0.24 0.00 0.03 0.01 0.02 -0.25 -0.10 -0.22 8 47 0.25 0.24 0.00 0.03 -0.02 0.02 -0.23 0.04 -0.17 9 47 0.25 -0.26 0.00 -0.01 -0.02 0.01 -0.26 -0.10 0.23 10 47 -0.35 0.00 0.00 0.00 -0.01 0.05 0.23 0.04 0.05 11 7 0.00 0.02 0.00 -0.01 0.00 -0.28 -0.03 -0.01 -0.05 12 6 0.00 0.01 0.00 -0.01 0.00 -0.30 -0.02 0.00 -0.06 13 6 0.00 0.02 0.00 -0.01 0.00 -0.29 -0.02 0.00 -0.03 14 6 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 -0.07 15 1 0.00 0.02 0.00 -0.01 0.00 -0.30 -0.03 -0.01 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.03 17 1 0.00 0.02 0.00 -0.01 0.00 -0.29 -0.03 -0.01 -0.02 18 6 0.00 -0.01 0.00 0.00 0.00 -0.30 0.01 0.00 -0.05 19 1 0.00 -0.01 0.00 0.00 0.00 -0.30 0.01 0.00 -0.08 20 1 0.00 -0.01 0.00 0.00 0.00 -0.28 0.01 0.00 -0.02 21 1 0.00 -0.03 0.00 0.00 0.00 -0.30 0.03 0.01 -0.05 13 14 15 A A A Frequencies -- 65.9790 68.4690 70.9648 Red. masses -- 104.1972 105.5927 102.6568 Frc consts -- 0.2673 0.2917 0.3046 IR Inten -- 0.0309 0.0009 0.0003 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 2 47 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.01 3 47 -0.04 0.22 -0.04 0.00 0.13 0.00 0.14 0.00 0.47 4 47 -0.04 0.23 0.04 0.00 -0.13 0.00 -0.14 0.00 0.43 5 47 -0.03 0.33 -0.32 -0.13 0.02 -0.01 0.01 0.14 -0.45 6 47 0.10 -0.26 -0.25 -0.08 0.06 0.45 0.09 0.10 0.00 7 47 -0.03 -0.24 -0.16 -0.07 -0.10 -0.48 -0.09 0.08 -0.01 8 47 0.09 -0.25 0.21 0.08 -0.10 0.48 -0.09 -0.08 0.00 9 47 -0.05 -0.24 0.20 0.08 0.06 -0.45 0.09 -0.10 0.00 10 47 -0.03 0.33 0.31 0.13 0.02 0.01 0.01 -0.14 -0.45 11 7 0.00 -0.06 0.01 0.00 0.05 0.00 -0.05 -0.05 0.00 12 6 0.00 -0.04 0.01 0.00 0.03 0.00 -0.03 -0.04 -0.02 13 6 0.00 -0.04 0.01 0.00 0.03 0.00 -0.03 -0.04 0.03 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 15 1 0.00 -0.06 0.01 0.00 0.05 0.00 -0.04 -0.05 -0.05 16 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.03 17 1 0.00 -0.06 0.01 0.00 0.04 0.00 -0.04 -0.05 0.05 18 6 0.00 0.04 0.01 0.00 -0.03 0.00 0.02 0.03 0.00 19 1 0.00 0.03 0.01 0.00 -0.01 0.00 0.01 0.02 -0.05 20 1 0.00 0.03 0.01 0.00 -0.03 0.00 0.01 0.02 0.05 21 1 0.00 0.08 0.01 0.00 -0.06 0.00 0.04 0.07 0.00 16 17 18 A A A Frequencies -- 72.2484 78.8026 89.2405 Red. masses -- 8.0585 45.6397 6.1944 Frc consts -- 0.0248 0.1670 0.0291 IR Inten -- 0.0172 5.2559 0.6522 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.12 0.00 -0.01 0.00 -0.03 0.09 0.00 0.00 2 47 0.00 -0.09 0.00 0.00 0.00 0.50 0.05 0.00 0.01 3 47 0.00 0.04 0.01 -0.10 0.00 -0.05 -0.01 0.00 0.01 4 47 0.00 0.04 0.00 0.13 0.00 -0.01 0.00 0.00 -0.02 5 47 0.00 0.02 0.01 -0.02 0.12 -0.02 -0.02 0.00 0.00 6 47 0.00 0.01 0.02 -0.01 0.00 -0.12 0.00 0.01 0.00 7 47 0.00 0.01 0.02 0.00 0.01 -0.15 0.00 -0.01 -0.01 8 47 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 0.01 -0.01 9 47 0.00 0.01 -0.02 -0.01 0.01 -0.12 0.00 -0.01 0.00 10 47 0.00 0.02 -0.02 -0.02 -0.12 -0.02 -0.03 0.00 0.00 11 7 0.00 0.40 0.00 0.06 0.01 0.22 -0.31 0.00 0.01 12 6 0.00 0.26 0.00 0.03 0.00 0.26 -0.21 0.00 -0.17 13 6 0.00 0.26 0.00 0.04 0.00 0.20 -0.21 0.00 0.18 14 6 0.00 -0.06 0.00 0.00 0.00 0.26 0.00 0.00 -0.18 15 1 0.00 0.39 0.00 0.05 0.01 0.29 -0.30 0.00 -0.30 16 6 0.00 -0.06 0.00 0.00 0.00 0.20 0.01 0.00 0.19 17 1 0.00 0.39 0.00 0.06 0.01 0.17 -0.30 0.00 0.31 18 6 0.00 -0.23 0.00 -0.02 0.00 0.23 0.11 0.00 0.01 19 1 0.00 -0.17 0.00 -0.02 0.00 0.29 0.08 0.00 -0.32 20 1 0.00 -0.17 0.00 -0.01 0.00 0.17 0.08 0.00 0.33 21 1 0.00 -0.50 0.00 -0.05 -0.01 0.24 0.28 0.00 0.00 19 20 21 A A A Frequencies -- 95.8654 95.9205 106.9297 Red. masses -- 100.7765 83.8022 27.4780 Frc consts -- 0.5457 0.4543 0.1851 IR Inten -- 0.5410 0.6398 9.2650 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 -0.10 -0.02 -0.07 -0.02 0.04 0.01 0.00 0.28 2 47 0.03 -0.14 0.01 -0.12 -0.03 -0.02 0.01 0.00 0.11 3 47 -0.08 -0.22 0.09 0.27 -0.05 -0.33 -0.05 0.00 -0.07 4 47 -0.06 -0.22 -0.09 0.24 -0.05 0.32 0.01 0.00 -0.09 5 47 0.06 0.29 0.37 -0.20 0.04 0.07 0.01 0.03 -0.08 6 47 -0.17 0.08 -0.33 0.01 -0.13 0.18 0.10 -0.10 0.02 7 47 0.14 0.00 -0.18 0.06 0.14 -0.26 -0.10 -0.10 0.04 8 47 -0.15 0.07 0.30 -0.01 -0.12 -0.15 -0.10 0.10 0.04 9 47 0.14 0.00 0.18 0.08 0.14 0.30 0.10 0.10 0.02 10 47 0.05 0.27 -0.36 -0.20 0.09 -0.10 0.01 -0.03 -0.08 11 7 0.04 -0.08 0.03 -0.13 -0.02 -0.07 0.00 0.00 -0.24 12 6 0.03 -0.06 0.05 -0.09 -0.01 -0.14 0.01 0.00 -0.27 13 6 0.03 -0.06 0.01 -0.09 -0.01 0.00 -0.01 0.00 -0.26 14 6 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.27 15 1 0.04 -0.08 0.06 -0.13 -0.02 -0.20 0.00 0.00 -0.28 16 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.27 17 1 0.04 -0.08 -0.01 -0.13 -0.02 0.05 0.00 0.00 -0.27 18 6 -0.01 0.04 0.03 0.04 0.01 -0.08 0.00 0.00 -0.28 19 1 -0.01 0.03 0.07 0.03 0.01 -0.21 0.00 0.00 -0.27 20 1 -0.01 0.03 -0.01 0.03 0.01 0.06 0.00 0.00 -0.26 21 1 -0.03 0.09 0.03 0.10 0.02 -0.08 0.00 0.00 -0.28 22 23 24 A A A Frequencies -- 112.8976 113.0602 115.7770 Red. masses -- 97.7183 79.9115 106.8286 Frc consts -- 0.7338 0.6018 0.8437 IR Inten -- 0.0085 0.0011 0.0006 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 2 47 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 47 -0.01 0.31 0.00 -0.26 0.00 -0.01 0.00 0.52 0.00 4 47 -0.01 0.41 0.00 -0.25 -0.01 0.03 0.00 -0.44 0.00 5 47 0.05 -0.28 0.02 0.32 0.01 0.01 -0.48 -0.03 0.00 6 47 -0.33 -0.04 -0.09 -0.04 -0.29 0.09 -0.02 -0.01 -0.14 7 47 0.33 -0.03 -0.12 -0.02 0.31 -0.10 0.04 0.01 0.12 8 47 -0.33 -0.04 0.11 -0.01 -0.30 -0.11 -0.04 0.01 -0.11 9 47 0.33 -0.02 0.09 -0.05 0.29 0.09 0.02 -0.01 0.14 10 47 -0.04 -0.28 -0.02 0.33 0.00 0.01 0.48 -0.03 0.00 11 7 0.00 -0.12 0.00 -0.17 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 -0.09 0.00 -0.12 0.00 -0.09 0.00 -0.01 0.00 13 6 0.00 -0.09 0.00 -0.11 0.00 0.09 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.00 -0.09 0.00 -0.01 0.00 15 1 0.00 -0.13 0.00 -0.16 0.00 -0.15 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 -0.01 0.00 0.09 0.00 0.01 0.00 17 1 0.00 -0.13 0.00 -0.16 0.00 0.16 0.00 0.00 0.00 18 6 0.00 0.06 0.00 0.05 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.04 0.00 0.03 0.00 -0.17 0.00 -0.01 0.00 20 1 0.00 0.04 0.01 0.04 0.00 0.17 0.00 0.01 0.00 21 1 0.00 0.15 0.00 0.13 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 125.6019 126.5007 135.8456 Red. masses -- 106.8581 106.0405 106.1491 Frc consts -- 0.9932 0.9998 1.1541 IR Inten -- 0.0525 2.6648 0.4712 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.01 -0.01 0.00 0.09 0.02 0.00 0.01 2 47 0.00 0.00 -0.06 -0.02 0.00 -0.42 0.00 0.00 0.01 3 47 -0.08 0.00 -0.09 -0.37 0.00 0.18 0.25 -0.03 0.30 4 47 0.08 0.00 -0.11 0.42 0.00 0.20 0.24 -0.03 -0.30 5 47 0.00 0.04 0.15 -0.02 0.40 0.15 -0.24 0.02 -0.04 6 47 0.34 0.33 -0.02 -0.01 -0.09 -0.08 -0.05 -0.31 -0.18 7 47 -0.34 0.34 -0.01 0.01 -0.08 -0.08 0.03 0.31 0.23 8 47 -0.34 -0.33 -0.01 0.01 0.08 -0.08 -0.04 -0.31 0.18 9 47 0.34 -0.33 -0.02 -0.01 0.09 -0.08 0.02 0.31 -0.23 10 47 0.00 -0.04 0.15 -0.02 -0.40 0.15 -0.24 0.04 0.03 11 7 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.02 13 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 15 1 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 -0.03 16 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 17 1 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.03 0.00 0.02 18 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 20 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.03 21 1 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 0.00 28 29 30 A A A Frequencies -- 135.9489 139.5942 141.9194 Red. masses -- 106.6322 61.3787 92.9143 Frc consts -- 1.1612 0.7047 1.1026 IR Inten -- 0.4738 3.9650 0.4710 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.01 0.00 0.01 0.00 0.44 0.01 0.00 0.22 2 47 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 3 47 0.03 0.24 0.04 0.10 0.00 0.13 -0.16 0.00 -0.20 4 47 0.03 0.24 -0.04 -0.10 0.00 0.13 0.16 0.00 -0.20 5 47 -0.02 -0.25 0.30 0.00 -0.11 0.13 0.00 0.16 -0.20 6 47 0.31 -0.03 -0.23 -0.10 0.11 -0.21 -0.23 0.24 0.16 7 47 -0.31 0.05 -0.19 0.10 0.09 -0.19 0.23 0.23 0.17 8 47 0.31 -0.03 0.24 0.10 -0.09 -0.19 0.23 -0.23 0.17 9 47 -0.31 0.04 0.18 -0.10 -0.11 -0.21 -0.23 -0.24 0.16 10 47 -0.03 -0.25 -0.31 0.00 0.11 0.13 0.00 -0.16 -0.20 11 7 0.00 0.02 0.00 0.01 0.00 -0.17 -0.01 0.00 -0.09 12 6 0.00 0.01 0.00 0.01 0.00 -0.20 0.00 0.00 -0.11 13 6 0.00 0.01 0.00 -0.01 0.00 -0.20 -0.01 0.00 -0.11 14 6 0.00 0.00 0.00 0.01 0.00 -0.20 0.00 0.00 -0.12 15 1 0.00 0.02 0.00 0.01 0.00 -0.21 0.00 0.00 -0.12 16 6 0.00 0.00 0.00 -0.01 0.00 -0.21 0.00 0.00 -0.11 17 1 0.00 0.02 0.00 0.00 0.00 -0.22 -0.01 0.00 -0.11 18 6 0.00 -0.01 0.00 0.00 0.00 -0.22 0.00 0.00 -0.12 19 1 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 0.00 -0.11 20 1 0.00 -0.01 0.00 0.00 0.00 -0.20 0.00 0.00 -0.10 21 1 0.00 -0.03 0.00 -0.01 0.00 -0.22 0.00 0.00 -0.12 31 32 33 A A A Frequencies -- 388.1669 432.5285 630.2662 Red. masses -- 2.5301 3.6536 7.1392 Frc consts -- 0.2246 0.4027 1.6709 IR Inten -- 0.0001 0.7001 32.6020 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.40 12 6 0.00 0.18 0.00 0.00 -0.11 0.00 0.21 0.00 0.03 13 6 0.00 -0.18 0.00 0.00 -0.11 0.00 -0.21 0.00 0.03 14 6 0.00 -0.19 0.00 0.00 -0.16 0.00 0.25 0.00 -0.03 15 1 0.00 0.51 0.00 0.00 -0.24 0.00 0.02 0.00 -0.26 16 6 0.00 0.19 0.00 0.00 -0.16 0.00 -0.25 0.00 -0.02 17 1 0.00 -0.51 0.00 0.00 -0.24 0.00 -0.02 0.00 -0.26 18 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.40 19 1 0.00 -0.42 0.00 0.00 -0.34 0.00 0.08 0.00 0.28 20 1 0.00 0.42 0.00 0.00 -0.34 0.00 -0.08 0.00 0.28 21 1 0.00 0.00 0.00 0.00 0.65 0.00 0.00 0.00 -0.40 34 35 36 A A A Frequencies -- 667.1079 732.5803 779.6243 Red. masses -- 6.4322 1.5272 1.8748 Frc consts -- 1.6866 0.4829 0.6714 IR Inten -- 0.0037 56.3783 38.7422 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.14 0.00 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 12 6 0.23 0.00 -0.23 0.00 -0.06 0.00 0.00 0.13 0.00 13 6 0.23 0.00 0.23 0.00 -0.06 0.00 0.00 0.13 0.00 14 6 -0.24 0.00 -0.24 0.00 0.12 0.00 0.00 -0.04 0.00 15 1 0.28 0.00 -0.15 0.00 -0.52 0.00 0.00 -0.08 0.00 16 6 -0.24 0.00 0.25 0.00 0.12 0.00 0.00 -0.04 0.00 17 1 0.28 0.00 0.15 0.00 -0.52 0.00 0.00 -0.08 0.00 18 6 -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 19 1 -0.34 0.00 -0.06 0.00 -0.24 0.00 0.00 -0.64 0.00 20 1 -0.34 0.00 0.06 0.00 -0.24 0.00 0.00 -0.64 0.00 21 1 0.26 0.00 0.00 0.00 -0.54 0.00 0.00 -0.32 0.00 37 38 39 A A A Frequencies -- 917.2793 974.5011 1002.6960 Red. masses -- 1.2482 1.3462 6.9570 Frc consts -- 0.6188 0.7532 4.1211 IR Inten -- 0.0000 0.1161 57.2754 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.43 12 6 0.00 -0.07 0.00 0.00 0.10 0.00 -0.15 0.00 0.03 13 6 0.00 0.07 0.00 0.00 0.10 0.00 0.15 0.00 0.03 14 6 0.00 -0.08 0.00 0.00 -0.03 0.00 -0.31 0.00 -0.20 15 1 0.00 0.43 0.00 0.00 -0.57 0.00 -0.17 0.00 0.03 16 6 0.00 0.08 0.00 0.00 -0.03 0.00 0.31 0.00 -0.21 17 1 0.00 -0.43 0.00 0.00 -0.57 0.00 0.18 0.00 0.03 18 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.06 19 1 0.00 0.55 0.00 0.00 0.15 0.00 -0.24 0.00 -0.39 20 1 0.00 -0.55 0.00 0.00 0.15 0.00 0.24 0.00 -0.39 21 1 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.00 -0.09 40 41 42 A A A Frequencies -- 1019.8071 1045.3335 1051.9593 Red. masses -- 1.4731 4.2195 1.3537 Frc consts -- 0.9027 2.7166 0.8826 IR Inten -- 0.0001 21.7148 0.2839 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 12 6 0.00 -0.11 0.00 -0.17 0.00 0.18 0.00 -0.03 0.00 13 6 0.00 0.11 0.00 0.17 0.00 0.18 0.00 -0.03 0.00 14 6 0.00 0.10 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 15 1 0.00 0.53 0.00 -0.02 0.00 0.44 0.00 0.18 0.00 16 6 0.00 -0.09 0.00 0.02 0.00 0.04 0.00 0.09 0.00 17 1 0.00 -0.54 0.00 0.03 0.00 0.44 0.00 0.18 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 -0.12 0.00 19 1 0.00 -0.44 0.00 -0.15 0.00 0.25 0.00 -0.47 0.00 20 1 0.00 0.44 0.00 0.16 0.00 0.25 0.00 -0.47 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.68 0.00 43 44 45 A A A Frequencies -- 1083.6033 1088.5638 1198.0253 Red. masses -- 1.8289 2.0222 1.0893 Frc consts -- 1.2653 1.4118 0.9211 IR Inten -- 3.2861 36.9557 1.6413 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.10 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 12 6 0.07 0.00 -0.11 0.15 0.00 -0.03 0.01 0.00 0.00 13 6 0.07 0.00 0.11 -0.15 0.00 -0.03 0.01 0.00 0.00 14 6 0.07 0.00 0.07 -0.15 0.00 0.01 0.02 0.00 -0.03 15 1 -0.11 0.00 -0.40 0.24 0.00 0.10 0.06 0.00 0.08 16 6 0.07 0.00 -0.07 0.15 0.00 0.01 0.02 0.00 0.03 17 1 -0.11 0.00 0.40 -0.24 0.00 0.10 0.06 0.00 -0.08 18 6 -0.10 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 0.00 19 1 -0.06 0.00 0.35 -0.40 0.00 0.47 0.24 0.00 -0.44 20 1 -0.06 0.00 -0.35 0.40 0.00 0.47 0.24 0.00 0.44 21 1 -0.57 0.00 0.00 0.00 0.00 -0.04 -0.68 0.00 0.00 46 47 48 A A A Frequencies -- 1246.1221 1309.9411 1392.7629 Red. masses -- 1.2472 9.1347 1.2014 Frc consts -- 1.1410 9.2352 1.3731 IR Inten -- 60.0287 0.0017 2.8006 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.01 0.43 0.00 0.00 0.06 0.00 0.00 12 6 0.08 0.00 0.05 -0.23 0.00 -0.31 0.02 0.00 0.05 13 6 -0.08 0.00 0.05 -0.23 0.00 0.31 0.02 0.00 -0.05 14 6 0.00 0.00 -0.04 -0.13 0.00 0.24 -0.02 0.00 0.03 15 1 0.34 0.00 0.44 -0.10 0.00 -0.14 -0.33 0.00 -0.48 16 6 0.00 0.00 -0.04 -0.13 0.00 -0.24 -0.02 0.00 -0.03 17 1 -0.34 0.00 0.44 -0.10 0.00 0.14 -0.32 0.00 0.49 18 6 0.00 0.00 0.00 0.27 0.00 0.00 -0.07 0.00 0.00 19 1 0.18 0.00 -0.39 0.06 0.00 -0.13 0.14 0.00 -0.27 20 1 -0.19 0.00 -0.39 0.06 0.00 0.13 0.14 0.00 0.27 21 1 0.00 0.00 0.00 -0.44 0.00 0.00 0.34 0.00 0.00 49 50 51 A A A Frequencies -- 1472.7909 1502.2493 1613.5199 Red. masses -- 2.0261 1.8016 5.5426 Frc consts -- 2.5894 2.3955 8.5019 IR Inten -- 31.3912 3.4449 0.5337 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.13 0.00 0.00 0.00 0.00 -0.07 0.21 0.00 0.00 12 6 -0.05 0.00 0.09 0.10 0.00 0.09 -0.17 0.00 -0.09 13 6 -0.06 0.00 -0.09 -0.10 0.00 0.09 -0.17 0.00 0.09 14 6 0.01 0.00 -0.15 -0.09 0.00 0.07 0.22 0.00 -0.08 15 1 -0.29 0.00 -0.23 -0.26 0.00 -0.47 0.06 0.00 0.27 16 6 0.01 0.00 0.15 0.09 0.00 0.07 0.22 0.00 0.08 17 1 -0.29 0.00 0.24 0.26 0.00 -0.47 0.06 0.00 -0.27 18 6 0.07 0.00 0.00 0.00 0.00 -0.08 -0.42 0.00 0.00 19 1 -0.25 0.00 0.31 0.14 0.00 -0.39 0.10 0.00 0.22 20 1 -0.25 0.00 -0.31 -0.14 0.00 -0.39 0.09 0.00 -0.22 21 1 -0.56 0.00 0.00 0.00 0.00 -0.10 0.57 0.00 0.00 52 53 54 A A A Frequencies -- 1624.6487 3208.7369 3211.3755 Red. masses -- 5.0959 1.0879 1.0887 Frc consts -- 7.9248 6.5994 6.6155 IR Inten -- 34.6313 3.6368 6.2220 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.00 0.26 0.03 0.00 -0.02 -0.05 0.00 0.03 13 6 -0.06 0.00 0.26 -0.03 0.00 -0.02 -0.05 0.00 -0.03 14 6 0.08 0.00 -0.30 -0.03 0.00 -0.02 0.02 0.00 0.01 15 1 -0.29 0.00 -0.23 -0.32 0.00 0.21 0.53 0.00 -0.35 16 6 -0.08 0.00 -0.30 0.03 0.00 -0.02 0.02 0.00 -0.01 17 1 0.28 0.00 -0.23 0.32 0.00 0.21 0.54 0.00 0.35 18 6 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.00 19 1 -0.26 0.00 0.31 0.38 0.00 0.20 -0.27 0.00 -0.14 20 1 0.26 0.00 0.31 -0.38 0.00 0.20 -0.26 0.00 0.14 21 1 0.00 0.00 0.19 0.00 0.00 -0.58 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3219.8117 3235.6111 3246.5743 Red. masses -- 1.0945 1.0968 1.1026 Frc consts -- 6.6852 6.7651 6.8473 IR Inten -- 0.0009 24.9219 39.2883 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.02 13 6 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.00 0.02 14 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 15 1 0.45 0.00 -0.29 -0.25 0.00 0.17 0.21 0.00 -0.14 16 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.05 0.00 -0.02 17 1 -0.45 0.00 -0.29 -0.25 0.00 -0.16 -0.21 0.00 -0.14 18 6 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.05 19 1 0.03 0.00 0.02 -0.56 0.00 -0.30 0.49 0.00 0.26 20 1 -0.04 0.00 0.03 -0.56 0.00 0.31 -0.49 0.00 0.26 21 1 0.00 0.00 -0.65 0.01 0.00 0.00 0.00 0.00 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 1148.09310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X -0.00389 0.99999 0.00092 Y 0.00034 -0.00092 1.00000 Z 0.99999 0.00389 -0.00034 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00698 0.00253 0.00251 Rotational constants (GHZ): 0.14552 0.05267 0.05222 3 imaginary frequencies ignored. Zero-point vibrational energy 248284.6 (Joules/Mol) 59.34145 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 3.42 10.00 18.54 19.11 73.98 (Kelvin) 75.01 81.18 87.51 94.81 94.93 98.51 102.10 103.95 113.38 128.40 137.93 138.01 153.85 162.43 162.67 166.58 180.71 182.01 195.45 195.60 200.84 204.19 558.48 622.31 906.81 959.82 1054.02 1121.70 1319.76 1402.09 1442.65 1467.27 1504.00 1513.53 1559.06 1566.20 1723.69 1792.89 1884.71 2003.87 2119.02 2161.40 2321.49 2337.50 4616.65 4620.45 4632.59 4655.32 4671.09 Zero-point correction= 0.094567 (Hartree/Particle) Thermal correction to Energy= 0.119660 Thermal correction to Enthalpy= 0.120604 Thermal correction to Gibbs Free Energy= 0.021867 Sum of electronic and zero-point Energies= -1706.201092 Sum of electronic and thermal Energies= -1706.175999 Sum of electronic and thermal Enthalpies= -1706.175054 Sum of electronic and thermal Free Energies= -1706.273791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.088 68.703 207.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.993 Rotational 0.889 2.981 37.927 Vibrational 73.310 62.741 122.889 Vibration 1 0.592 1.987 10.864 Vibration 2 0.593 1.987 8.734 Vibration 3 0.593 1.987 7.507 Vibration 4 0.593 1.987 7.447 Vibration 5 0.596 1.977 4.762 Vibration 6 0.596 1.977 4.735 Vibration 7 0.596 1.975 4.579 Vibration 8 0.597 1.973 4.430 Vibration 9 0.597 1.971 4.272 Vibration 10 0.597 1.971 4.270 Vibration 11 0.598 1.969 4.197 Vibration 12 0.598 1.968 4.126 Vibration 13 0.598 1.967 4.091 Vibration 14 0.600 1.963 3.920 Vibration 15 0.602 1.957 3.677 Vibration 16 0.603 1.952 3.537 Vibration 17 0.603 1.952 3.536 Vibration 18 0.606 1.944 3.324 Vibration 19 0.607 1.939 3.218 Vibration 20 0.607 1.939 3.216 Vibration 21 0.608 1.936 3.170 Vibration 22 0.611 1.927 3.012 Vibration 23 0.611 1.927 2.999 Vibration 24 0.614 1.918 2.862 Vibration 25 0.614 1.917 2.860 Vibration 26 0.615 1.914 2.809 Vibration 27 0.615 1.911 2.778 Vibration 28 0.756 1.495 1.007 Vibration 29 0.793 1.399 0.850 Q Log10(Q) Ln(Q) Total Bot 0.874324D-10 -10.058328 -23.160156 Total V=0 0.274922D+34 33.439210 76.996627 Vib (Bot) 0.131820D-26 -26.880019 -61.893531 Vib (Bot) 1 0.870772D+02 1.939904 4.466795 Vib (Bot) 2 0.298192D+02 1.474496 3.395153 Vib (Bot) 3 0.160766D+02 1.206194 2.777364 Vib (Bot) 4 0.155971D+02 1.193045 2.747087 Vib (Bot) 5 0.401982D+01 0.604207 1.391238 Vib (Bot) 6 0.396424D+01 0.598160 1.377313 Vib (Bot) 7 0.366133D+01 0.563638 1.297826 Vib (Bot) 8 0.339475D+01 0.530808 1.222231 Vib (Bot) 9 0.313153D+01 0.495756 1.141521 Vib (Bot) 10 0.312754D+01 0.495203 1.140247 Vib (Bot) 11 0.301283D+01 0.478974 1.102879 Vib (Bot) 12 0.290589D+01 0.463279 1.066739 Vib (Bot) 13 0.285375D+01 0.455416 1.048635 Vib (Bot) 14 0.261389D+01 0.417288 0.960840 Vib (Bot) 15 0.230425D+01 0.362529 0.834754 Vib (Bot) 16 0.214247D+01 0.330914 0.761958 Vib (Bot) 17 0.214121D+01 0.330660 0.761373 Vib 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1.299444 Vib (V=0) 11 0.355404D+01 0.550722 1.268084 Vib (V=0) 12 0.344859D+01 0.537642 1.237966 Vib (V=0) 13 0.339722D+01 0.531124 1.222959 Vib (V=0) 14 0.316128D+01 0.499863 1.150978 Vib (V=0) 15 0.285787D+01 0.456043 1.050077 Vib (V=0) 16 0.270004D+01 0.431370 0.993265 Vib (V=0) 17 0.269882D+01 0.431173 0.992814 Vib (V=0) 18 0.248077D+01 0.394586 0.908567 Vib (V=0) 19 0.238069D+01 0.376703 0.867390 Vib (V=0) 20 0.237811D+01 0.376233 0.866308 Vib (V=0) 21 0.233618D+01 0.368506 0.848517 Vib (V=0) 22 0.220006D+01 0.342434 0.788484 Vib (V=0) 23 0.218869D+01 0.340184 0.783303 Vib (V=0) 24 0.207969D+01 0.317998 0.732217 Vib (V=0) 25 0.207857D+01 0.317764 0.731679 Vib (V=0) 26 0.204020D+01 0.309672 0.713046 Vib (V=0) 27 0.201679D+01 0.304660 0.701507 Vib (V=0) 28 0.118153D+01 0.072443 0.166806 Vib (V=0) 29 0.114159D+01 0.057510 0.132422 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152905D+10 9.184421 21.147910 Rotational 0.433781D+08 7.637271 17.585465 Ag10pyr IR Spectrum 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Leave Link 9999 at Mon Jul 21 15:26:44 2008, MaxMem= 6291456 cpu: 0.0 Job cpu time: 0 days 17 hours 26 minutes 52.3 seconds. File lengths (MBytes): RWF= 366 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 21 15:26:44 2008.