Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3122250.cx1/Gau-32181.inp -scrdir=/tmp/pbs.3122250.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 32182. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 12-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_fc_dir %mem=800mb ---------------------------------------------------------------------- #p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read geom=check force no symm pop=full ---------------------------------------------------------------------- 1/10=7,29=2,30=1,38=1,52=2/1,3; 2/12=2,15=1,40=1/2; 1/10=7,30=1,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/10=7,30=1,52=2,53=3015/20; 7/9=1,29=1,44=-1/16; 1/10=7,30=1,52=2/3; 99//99; Leave Link 1 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. -------------------------------- oniom calc of bchdt at fc nroot2 -------------------------------- Redundant internal coordinates taken from checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_fc_dir.chk Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C,0,-0.4041290203,1.5441009262,1.750835311 H,0,-0.4901660128,0.4726811385,1.4221894911 H,0,-1.3760098568,1.8140348637,2.2484316137 C,0,-0.2352357492,2.423646909,0.5190644334 H,0,-0.3308434208,3.4998353273,0.8223664809 H,0,-1.0844009005,2.1996989289,-0.1800734446 C,0,1.0793023978,2.2138205211,-0.2115341278 H,0,1.4710474155,1.1856580396,0.0102711036 H,0,0.9048309949,2.2705820164,-1.318041508 C,0,2.116367,3.247366814,0.1809748945 H,0,2.1774124659,3.2865048894,1.3033150129 H,0,1.7818359136,4.2614598838,-0.1627184442 C,0,3.4902310335,2.9510545427,-0.388300823 H,0,3.5841295887,3.4260762754,-1.3998538517 H,0,3.6198622105,1.8460254686,-0.532245493 C,0,4.5939092449,3.4715784927,0.5165176913 H,0,5.5291901309,3.6180055678,-0.084727667 H,0,4.3009336523,4.4779543999,0.9165138793 C,0,4.8751411769,2.5155111935,1.6593931634 H,0,3.9370701649,1.9487733172,1.9118867011 H,0,5.6354250659,1.7581565656,1.3325857744 C,0,5.3673155102,3.2181162332,2.9091503347 H,0,6.3764300885,3.6638268754,2.7065342475 H,0,4.6751294977,4.0649509312,3.1612113549 C,0,5.4611930233,2.2711310649,4.092461226 H,0,5.5972170377,1.2197290623,3.7245559764 H,0,6.3692316657,2.5299388021,4.6995031855 C,0,4.2539272232,2.32009369,5.0195497203 H,0,4.3946108475,1.5483838654,5.8255727621 H,0,4.2265430571,3.3229014346,5.5264628632 C,0,2.9831531156,2.0732216257,4.3151579516 C,0,2.7282002265,0.8243601032,3.7287955198 C,0,2.045365418,3.1045261869,4.1597300737 C,0,1.6011809766,0.6373156776,2.9293511964 H,0,3.4317458258,0.0205543263,3.8575099798 C,0,0.911116335,2.9131259664,3.3716263521 H,0,2.2180976236,4.0616161131,4.6200867984 C,0,0.7018493617,1.6917640059,2.7136314775 H,0,1.442517999,-0.3113126767,2.4469438709 H,0,0.2170156716,3.7226166314,3.228099918 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= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.523 estimate D2E/DX2 ! ! R4 R(1,38) 1.4738 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5158 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.523 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.4738 estimate D2E/DX2 ! ! R32 R(31,32) 1.403 estimate D2E/DX2 ! ! R33 R(31,33) 1.4026 estimate D2E/DX2 ! ! R34 R(32,34) 1.3944 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.3944 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.4026 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9771 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8152 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.1189 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3637 estimate D2E/DX2 ! ! A5 A(3,1,38) 109.5962 estimate D2E/DX2 ! ! A6 A(4,1,38) 112.7864 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0142 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.7364 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.9127 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1704 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.6522 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.126 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4902 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.451 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.9292 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1938 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5498 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.109 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.6182 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4518 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.9177 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.886 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4061 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3789 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3728 estimate D2E/DX2 ! ! A26 A(10,13,15) 110.2021 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.5727 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.9659 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.3461 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.2672 estimate D2E/DX2 ! ! A31 A(13,16,17) 109.3488 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.2688 estimate D2E/DX2 ! ! A33 A(13,16,19) 111.569 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.9667 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.3736 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.2 estimate D2E/DX2 ! ! A37 A(16,19,20) 109.4042 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.3779 estimate D2E/DX2 ! ! A39 A(16,19,22) 112.9155 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.887 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6196 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4547 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1094 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.5498 estimate D2E/DX2 ! ! A45 A(19,22,25) 111.931 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.1931 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4492 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4903 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.6523 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.1259 estimate D2E/DX2 ! ! A51 A(22,25,28) 113.911 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.1733 estimate D2E/DX2 ! ! A53 A(26,25,28) 109.0131 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.7366 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.3631 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.8166 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.7799 estimate D2E/DX2 ! ! A58 A(29,28,30) 106.9781 estimate D2E/DX2 ! ! A59 A(29,28,31) 109.5994 estimate D2E/DX2 ! ! A60 A(30,28,31) 110.1208 estimate D2E/DX2 ! ! A61 A(28,31,32) 120.3674 estimate D2E/DX2 ! ! A62 A(28,31,33) 120.4193 estimate D2E/DX2 ! ! A63 A(32,31,33) 119.1233 estimate D2E/DX2 ! ! A64 A(31,32,34) 120.3905 estimate D2E/DX2 ! ! A65 A(31,32,35) 119.7467 estimate D2E/DX2 ! ! A66 A(34,32,35) 119.7944 estimate D2E/DX2 ! ! A67 A(31,33,36) 120.3708 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.6366 estimate D2E/DX2 ! ! A70 A(32,34,38) 120.3709 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6362 estimate D2E/DX2 ! ! A72 A(38,34,39) 119.9535 estimate D2E/DX2 ! ! A73 A(33,36,38) 120.3908 estimate D2E/DX2 ! ! A74 A(33,36,40) 119.7943 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7463 estimate D2E/DX2 ! ! A76 A(1,38,34) 120.4205 estimate D2E/DX2 ! ! A77 A(1,38,36) 120.367 estimate D2E/DX2 ! ! A78 A(34,38,36) 119.1231 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 170.0964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.1167 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -67.0893 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 54.1119 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -61.8678 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 176.9262 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -67.4049 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 176.6154 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 55.4095 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 10.266 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -173.2023 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6851 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -55.7831 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.499 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 65.0327 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 24.3039 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 141.5327 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -97.3737 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 146.7688 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -96.0025 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 25.0911 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -96.1257 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 21.1031 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 142.1967 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 50.6679 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -65.6943 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 172.2076 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -70.9754 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 172.6624 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 50.5642 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 171.9591 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 55.5969 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -66.5013 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 88.9023 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -28.4189 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -149.9912 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -150.0043 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 92.6745 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -28.8978 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -33.2368 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -150.558 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 87.8697 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -157.3139 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -40.5448 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 81.5637 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -36.1919 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 80.5772 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -157.3143 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 80.5737 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -162.6572 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -40.5487 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -29.0164 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 87.7506 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -150.1088 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -150.1244 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -33.3574 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 88.7832 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 92.5542 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -150.6788 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -28.5382 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -66.4805 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 50.5843 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 172.229 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 171.9827 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -70.9525 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 50.6922 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 55.6169 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 172.6818 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -65.6735 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 25.1439 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 142.2529 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -97.3184 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -95.9502 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 21.1588 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 141.5875 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 146.8229 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -96.0681 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 24.3606 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 176.948 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -67.0658 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 55.432 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 54.1356 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 170.1218 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -67.3805 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.8471 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.1391 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 176.6369 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 65.117 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -111.4044 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -55.6959 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 127.7827 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -173.1194 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 10.3593 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -172.385 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 4.6016 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 4.1811 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -178.8323 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 173.0577 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -4.6461 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -3.5066 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 178.7896 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -0.6737 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0425 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -177.6589 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0574 estimate D2E/DX2 ! ! D106 D(31,33,36,38) -0.677 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -177.6565 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 177.034 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 0.0545 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 173.0647 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.5098 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6443 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 178.7812 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -172.3921 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 4.1843 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 4.5889 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -178.8347 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404129 1.544101 1.750835 2 1 0 -0.490166 0.472681 1.422189 3 1 0 -1.376010 1.814035 2.248432 4 6 0 -0.235236 2.423647 0.519064 5 1 0 -0.330843 3.499835 0.822366 6 1 0 -1.084401 2.199699 -0.180073 7 6 0 1.079302 2.213821 -0.211534 8 1 0 1.471047 1.185658 0.010271 9 1 0 0.904831 2.270582 -1.318042 10 6 0 2.116367 3.247367 0.180975 11 1 0 2.177412 3.286505 1.303315 12 1 0 1.781836 4.261460 -0.162718 13 6 0 3.490231 2.951055 -0.388301 14 1 0 3.584130 3.426076 -1.399854 15 1 0 3.619862 1.846025 -0.532245 16 6 0 4.593909 3.471578 0.516518 17 1 0 5.529190 3.618006 -0.084728 18 1 0 4.300934 4.477954 0.916514 19 6 0 4.875141 2.515511 1.659393 20 1 0 3.937070 1.948773 1.911887 21 1 0 5.635425 1.758157 1.332586 22 6 0 5.367316 3.218116 2.909150 23 1 0 6.376430 3.663827 2.706534 24 1 0 4.675129 4.064951 3.161211 25 6 0 5.461193 2.271131 4.092461 26 1 0 5.597217 1.219729 3.724556 27 1 0 6.369232 2.529939 4.699503 28 6 0 4.253927 2.320094 5.019550 29 1 0 4.394611 1.548384 5.825573 30 1 0 4.226543 3.322901 5.526463 31 6 0 2.983153 2.073222 4.315158 32 6 0 2.728200 0.824360 3.728796 33 6 0 2.045365 3.104526 4.159730 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 0.911116 2.913126 3.371626 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.701849 1.691764 2.713631 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.217016 3.722617 3.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124731 1.807381 0.000000 4 C 1.522953 2.164923 2.159561 0.000000 5 H 2.166177 3.090119 2.442940 1.122192 0.000000 6 H 2.149648 2.429599 2.476168 1.122510 1.806402 7 C 2.549507 2.857245 3.498545 1.518490 2.170552 8 H 2.583473 2.519565 3.675589 2.168615 3.043308 9 H 3.414551 3.561928 4.257981 2.167519 2.760308 10 C 3.423226 4.004186 4.304128 2.514529 2.542432 11 H 3.146522 3.879138 3.960836 2.679635 2.562844 12 H 3.977961 4.693482 4.666425 2.812643 2.452321 13 C 4.660629 5.026308 5.650263 3.870475 4.045675 14 H 5.419860 5.769433 6.364876 4.390292 4.502301 15 H 4.636391 4.753759 5.717685 4.037410 4.492008 16 C 5.497190 5.971721 6.433266 4.941539 4.934322 17 H 6.547874 6.956760 7.508644 5.917741 5.931001 18 H 5.607246 6.265186 6.410785 4.995496 4.734864 19 C 5.368677 5.745950 6.317905 5.236864 5.363934 20 H 4.362993 4.692448 5.325433 4.424206 4.669897 21 H 6.057802 6.259660 7.071217 5.964005 6.236195 22 C 6.119934 6.637662 6.919569 6.142660 6.074788 23 H 7.168164 7.680045 7.983227 7.073697 6.968823 24 H 5.843177 6.527548 6.520435 5.812616 5.554216 25 C 6.357184 6.766347 7.096247 6.726197 6.763943 26 H 6.325895 6.550970 7.152485 6.763291 6.983086 27 H 7.452847 7.875559 8.155307 7.817055 7.801532 28 C 5.743183 6.233807 6.295346 6.357490 6.326789 29 H 6.295348 6.663930 6.794599 7.096520 7.153332 30 H 6.233989 6.871402 6.664140 6.766843 6.552068 31 C 4.281285 4.795304 4.831236 4.989103 5.021692 32 C 3.773836 3.975172 4.473866 4.652101 4.996323 33 C 3.773291 4.566142 4.126044 4.349619 4.115900 34 C 2.496483 2.583094 3.272917 3.517512 4.045506 35 H 4.633919 4.638599 5.377752 5.510610 5.956053 36 C 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.631043 5.517399 4.857363 5.051749 4.608186 38 C 1.473760 2.138898 2.132806 2.495978 2.812909 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.704452 3.784640 2.672109 3.038211 2.477364 6 7 8 9 10 6 H 0.000000 7 C 2.163978 0.000000 8 H 2.755871 1.122399 0.000000 9 H 2.292823 1.121615 1.806122 0.000000 10 C 3.387164 1.515844 2.167076 2.160782 0.000000 11 H 3.744465 2.156679 2.566023 3.085948 1.124680 12 H 3.530789 2.165355 3.096300 2.463230 1.121794 13 C 4.640598 2.527318 2.711565 2.830504 1.516370 14 H 4.978659 3.025860 3.387188 2.918990 2.164552 15 H 4.730666 2.587001 2.312534 2.858167 2.175532 16 C 5.860557 3.803219 3.903074 4.291538 2.510194 17 H 6.764634 4.667903 4.732215 4.972053 3.443157 18 H 5.949351 4.096059 4.434946 4.625932 2.612986 19 C 6.244959 4.242615 4.009485 4.968749 3.214369 20 H 5.445588 3.570154 3.206206 4.441900 2.827961 21 H 6.902113 4.832203 4.406621 5.446735 3.990955 22 C 7.225311 5.397623 5.264532 6.219384 4.244109 23 H 8.132661 6.219100 6.121596 6.933739 4.969912 24 H 6.914878 5.266125 5.337124 6.123611 4.012171 25 C 7.816934 6.142363 5.810662 7.073470 5.238380 26 H 7.800672 6.073926 5.551788 6.967824 5.365128 27 H 8.914929 7.225065 6.912901 8.132514 6.246492 28 C 7.453075 6.119949 5.841595 7.168261 5.370364 29 H 8.155462 6.919591 6.518936 7.983192 6.319685 30 H 7.876057 6.637755 6.526020 7.680390 5.747416 31 C 6.063670 4.912775 4.648256 6.007604 4.384222 32 C 5.630874 4.491733 3.941877 5.557589 4.339624 33 C 5.426605 4.564492 4.607592 5.657054 3.981951 34 C 4.395670 3.552870 2.972985 4.603565 3.825096 35 H 6.437883 5.186668 4.472477 6.183386 5.065516 36 C 4.135896 3.654635 3.820521 4.733486 3.427040 37 H 6.116761 5.296769 5.484489 6.339861 4.514318 38 C 3.438345 2.995264 2.855865 4.078066 3.291673 39 H 4.426253 3.684526 2.859914 4.596782 4.272340 40 H 3.953304 3.853711 4.285228 4.821711 3.621929 11 12 13 14 15 11 H 0.000000 12 H 1.804514 0.000000 13 C 2.167391 2.164870 0.000000 14 H 3.050484 2.340221 1.121473 0.000000 15 H 2.743160 3.057648 1.121879 1.802937 0.000000 16 C 2.548089 2.998838 1.519127 2.166611 2.165893 17 H 3.642934 3.802996 2.166641 2.355770 2.643051 18 H 2.465463 2.749085 2.165919 2.643069 3.080554 19 C 2.828244 3.992113 2.510124 3.443085 2.612894 20 H 2.292658 3.781209 2.548548 3.643435 2.466771 21 H 3.780814 4.832454 2.997718 3.802104 2.747328 22 C 3.571955 4.835350 3.803676 4.668031 4.096270 23 H 4.443326 5.449777 4.291409 4.971508 4.625231 24 H 3.208792 4.411153 3.904329 4.733049 4.436084 25 C 4.426459 5.967045 4.942086 5.918006 4.995911 26 H 4.672155 6.238603 4.934822 5.931279 4.735244 27 H 5.447737 6.905329 5.861035 6.764763 5.949619 28 C 4.365348 6.061026 5.497835 6.548326 5.607959 29 H 5.328025 7.074391 6.434098 7.509287 6.411761 30 H 4.694171 6.262928 5.972006 6.956810 6.265554 31 C 3.345515 5.126688 4.811470 5.903622 4.894317 32 C 3.499783 5.277608 4.696169 5.814171 4.471614 33 C 2.865250 4.482355 4.774492 5.777557 5.106613 34 C 3.161367 4.767384 4.464159 5.518268 4.185535 35 H 4.331708 6.072044 5.159279 6.265834 4.757908 36 C 2.453738 3.881720 4.559641 5.493190 4.869930 37 H 3.406380 4.806817 5.285415 6.205614 5.781031 38 C 2.590266 4.005383 4.356933 5.313769 4.367415 39 H 3.846069 5.275957 4.782759 5.775156 4.274401 40 H 2.781752 3.773150 4.938380 5.730912 5.407509 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.121884 1.802945 0.000000 19 C 1.516351 2.164540 2.175492 0.000000 20 H 2.167355 3.050844 2.742247 1.124688 0.000000 21 H 2.164841 2.340748 3.057987 1.121794 1.804531 22 C 2.527270 3.024801 2.587463 1.515844 2.156703 23 H 2.830285 2.917372 2.859137 2.160787 3.085993 24 H 2.711659 3.386045 2.312847 2.167078 2.565882 25 C 3.870482 4.389488 4.037687 2.514557 2.679883 26 H 4.045857 4.501888 4.492381 2.542704 2.563857 27 H 4.640670 4.977793 4.731134 3.387445 3.744859 28 C 4.660344 5.418904 4.636106 3.422681 3.145766 29 H 5.650174 6.364138 5.717519 4.303870 3.960630 30 H 5.025596 5.767966 4.753032 4.003347 3.877781 31 C 4.356559 5.312970 4.366929 3.290642 2.588659 32 C 4.561509 5.494812 4.871465 3.428086 2.454960 33 C 4.461255 5.515081 4.182385 3.821813 3.157073 34 C 4.776111 5.779138 5.107904 3.982365 2.865577 35 H 4.941905 5.734297 5.410486 3.624902 2.785468 36 C 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.778274 5.770217 4.269426 4.268024 3.841005 38 C 4.810736 5.902918 4.893454 4.382504 3.342978 39 H 5.288485 6.208848 5.783583 4.515980 3.408382 40 H 5.154890 6.261387 4.753141 5.061233 4.326401 21 22 23 24 25 21 H 0.000000 22 C 2.165392 0.000000 23 H 2.463413 1.121616 0.000000 24 H 3.096343 1.122402 1.806116 0.000000 25 C 2.812545 1.518492 2.167500 2.168620 0.000000 26 H 2.452119 2.170551 2.759919 3.043500 1.122187 27 H 3.531325 2.163975 2.292963 2.755465 1.122504 28 C 3.977187 2.549483 3.414773 2.583672 1.522951 29 H 4.665893 3.498525 4.258064 3.675680 2.159545 30 H 4.692758 2.857038 3.562337 2.519183 2.164935 31 C 4.003692 2.995308 4.078238 2.856810 2.495885 32 C 3.881463 3.656066 4.734677 3.822841 3.113623 33 C 4.763820 3.551367 4.602469 2.972392 3.516668 34 C 4.481191 4.565601 5.657952 4.609946 4.349928 35 H 3.775011 3.856192 4.823831 4.288121 3.039565 36 C 5.273588 4.490503 5.556578 3.941925 4.651339 37 H 5.271785 3.681897 4.594741 2.857505 3.741910 38 C 5.123657 4.912693 6.007491 4.649656 4.988806 39 H 4.806763 5.298541 6.341341 5.487407 5.052375 40 H 6.067227 5.184770 6.181737 4.471739 5.509567 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166158 2.149646 0.000000 29 H 2.443061 2.476007 1.124723 0.000000 30 H 3.090137 2.429767 1.123981 1.807381 0.000000 31 C 2.812577 3.438290 1.473764 2.132843 2.138920 32 C 2.896134 4.136228 2.496219 2.774457 3.423353 33 C 4.044439 4.395148 2.496471 3.273464 2.583250 34 C 4.115806 5.426764 3.773292 4.125699 4.566168 35 H 2.478903 3.954085 2.704478 2.671075 3.784521 36 C 4.995167 5.630374 3.773821 4.474272 3.975335 37 H 4.505191 4.425410 2.708703 3.536487 2.324020 38 C 5.020897 6.063452 4.281275 4.831276 4.795424 39 H 4.608460 6.117127 4.631050 4.856795 5.517404 40 H 5.954619 6.437179 4.633899 5.378332 4.638810 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402566 2.418910 0.000000 34 C 2.427372 1.394371 2.792536 0.000000 35 H 2.150377 1.075940 3.394742 2.143091 0.000000 36 C 2.426732 2.791470 1.394368 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.813315 2.426736 2.427372 1.402567 3.399078 39 H 3.398497 2.141466 3.868464 1.076005 2.461069 40 H 3.399076 3.867381 2.143090 3.394738 4.943269 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.398497 0.000000 39 H 3.396238 4.944348 2.152215 0.000000 40 H 1.075942 2.461072 2.150373 4.287732 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7059682 0.4777107 0.3307241 Leave Link 202 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP did not find density file 528. ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.345678883 ECS= 6.590038258 EG= 0.701882802 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.637599943 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.0774514514 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 11:27:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_fc_dir.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.498800093243972E-01 DIIS: error= 2.83D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498800093243972E-01 IErMin= 1 ErrMin= 2.83D-09 ErrMax= 2.83D-09 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 1.27D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.12D-09 MaxDP=1.33D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=1.12D-09 MaxDP=1.33D-08 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498800093244E-01 A.U. after 2 cycles Convg = 0.1117D-08 -V/T = 0.9997 KE=-1.436704542913D+02 PE=-1.099090103081D+03 EE= 5.916332259118D+02 Leave Link 502 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.48085 -1.37479 -1.37375 -1.24866 -1.22149 Alpha occ. eigenvalues -- -1.15893 -1.06865 -1.06703 -0.90711 -0.89940 Alpha occ. eigenvalues -- -0.86414 -0.79890 -0.78131 -0.77147 -0.75196 Alpha occ. eigenvalues -- -0.62358 -0.61104 -0.60734 -0.59080 -0.58123 Alpha occ. eigenvalues -- -0.55327 -0.55182 -0.54292 -0.53086 -0.52063 Alpha occ. eigenvalues -- -0.51659 -0.49698 -0.48636 -0.47624 -0.47297 Alpha occ. eigenvalues -- -0.46846 -0.46237 -0.44551 -0.44078 -0.43244 Alpha occ. eigenvalues -- -0.42034 -0.41927 -0.41580 -0.41435 -0.41398 Alpha occ. eigenvalues -- -0.40276 -0.39630 -0.35159 -0.33206 Alpha virt. eigenvalues -- 0.01650 0.02255 0.10380 0.13227 0.13795 Alpha virt. eigenvalues -- 0.14115 0.14316 0.14317 0.14632 0.14812 Alpha virt. eigenvalues -- 0.15290 0.15564 0.15687 0.15805 0.15898 Alpha virt. eigenvalues -- 0.16247 0.16259 0.16803 0.17148 0.17148 Alpha virt. eigenvalues -- 0.17256 0.17361 0.17397 0.17759 0.17917 Alpha virt. eigenvalues -- 0.18095 0.18211 0.18296 0.18675 0.18832 Alpha virt. eigenvalues -- 0.18965 0.19041 0.19377 0.19533 0.19653 Alpha virt. eigenvalues -- 0.19700 0.19997 0.19999 0.20339 0.20397 Alpha virt. eigenvalues -- 0.20810 0.21258 0.21395 0.22809 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.48085 -1.37479 -1.37375 -1.24866 -1.22149 1 1 C 1S 0.20640 0.31438 0.01663 0.27452 -0.21968 2 1PX 0.05607 0.05210 -0.00932 0.00562 -0.04115 3 1PY 0.02093 0.03885 0.01326 0.04013 0.00446 4 1PZ 0.02082 -0.01821 -0.04390 -0.06719 -0.06837 5 2 H 1S 0.06802 0.10457 0.00613 0.09421 -0.07485 6 3 H 1S 0.06463 0.09959 0.00217 0.09160 -0.07985 7 4 C 1S 0.15027 0.31594 0.13535 0.34274 0.05772 8 1PX 0.02496 0.04571 0.04286 0.01874 0.06211 9 1PY -0.01941 -0.03491 -0.00036 -0.04065 0.02964 10 1PZ 0.02882 0.03098 -0.02229 0.02443 -0.08168 11 5 H 1S 0.05561 0.11017 0.04874 0.11225 0.02409 12 6 H 1S 0.04338 0.09946 0.04333 0.12026 0.02109 13 7 C 1S 0.12787 0.27343 0.24293 0.18180 0.28761 14 1PX -0.00627 -0.02850 0.03359 -0.09293 0.04463 15 1PY 0.01112 0.02336 0.04265 -0.00782 0.05576 16 1PZ 0.02876 0.04769 0.02052 0.03910 0.00221 17 8 H 1S 0.05233 0.09860 0.08293 0.05945 0.08761 18 9 H 1S 0.03755 0.08592 0.08292 0.05706 0.10676 19 10 C 1S 0.11792 0.18323 0.33337 -0.08970 0.31307 20 1PX -0.00396 -0.04199 0.04278 -0.11143 -0.02515 21 1PY -0.01929 -0.03760 -0.03870 -0.01860 -0.04411 22 1PZ 0.00316 -0.01079 -0.02834 0.01093 -0.04151 23 11 H 1S 0.06648 0.06638 0.11395 -0.03838 0.08560 24 12 H 1S 0.03797 0.06264 0.11026 -0.02716 0.11017 25 13 C 1S 0.09116 0.06259 0.37561 -0.29435 0.14477 26 1PX -0.00862 -0.04725 -0.00731 -0.03633 -0.10031 27 1PY 0.00379 -0.00052 0.02366 -0.02741 0.00221 28 1PZ 0.02035 -0.00145 0.06976 -0.04767 -0.00970 29 14 H 1S 0.02742 0.02276 0.11960 -0.09858 0.05583 30 15 H 1S 0.03395 0.02291 0.13214 -0.09738 0.04936 31 16 C 1S 0.09118 -0.06117 0.37584 -0.29435 -0.14483 32 1PX -0.01138 -0.02374 -0.04616 0.04776 -0.05647 33 1PY -0.01588 0.01358 -0.05607 0.03430 0.02870 34 1PZ 0.01102 -0.03854 0.01435 0.02976 -0.07841 35 17 H 1S 0.02742 -0.02232 0.11969 -0.09858 -0.05587 36 18 H 1S 0.03396 -0.02241 0.13221 -0.09739 -0.04937 37 19 C 1S 0.11797 -0.18196 0.33404 -0.08971 -0.31306 38 1PX -0.00677 -0.01711 -0.00923 0.03833 -0.03221 39 1PY 0.01280 -0.02227 0.05896 -0.02560 -0.04830 40 1PZ 0.01371 -0.05006 -0.02388 0.10372 -0.03057 41 20 H 1S 0.06653 -0.06594 0.11416 -0.03839 -0.08557 42 21 H 1S 0.03799 -0.06222 0.11050 -0.02718 -0.11016 43 22 C 1S 0.12790 -0.27251 0.24393 0.18180 -0.28763 44 1PX -0.01712 0.01812 -0.01952 0.00980 0.00559 45 1PY -0.02522 0.05138 -0.03423 -0.04241 0.03210 46 1PZ 0.00787 -0.02563 -0.04268 0.09128 0.06359 47 23 H 1S 0.03756 -0.08561 0.08324 0.05706 -0.10677 48 24 H 1S 0.05233 -0.09828 0.08329 0.05945 -0.08764 49 25 C 1S 0.15030 -0.31542 0.13653 0.34274 -0.05772 50 1PX -0.04168 0.05823 -0.00251 -0.04180 -0.04671 51 1PY 0.00934 -0.02729 0.02498 0.02674 -0.03608 52 1PZ -0.00260 0.01115 -0.04139 0.01177 0.08901 53 26 H 1S 0.05561 -0.10998 0.04915 0.11225 -0.02408 54 27 H 1S 0.04338 -0.09929 0.04370 0.12026 -0.02109 55 28 C 1S 0.20642 -0.31430 0.01783 0.27451 0.21967 56 1PX -0.03722 -0.00218 0.04464 0.06510 -0.07711 57 1PY -0.00954 0.00601 0.00804 0.00255 -0.01725 58 1PZ -0.05040 0.06715 -0.01175 -0.04373 -0.01195 59 29 H 1S 0.06463 -0.09958 0.00255 0.09160 0.07984 60 30 H 1S 0.06803 -0.10455 0.00654 0.09421 0.07483 61 31 C 1S 0.36203 -0.25361 -0.13401 -0.01778 0.30210 62 1PX -0.03859 -0.06503 0.05741 0.12161 0.02163 63 1PY -0.00668 -0.00778 0.01013 0.01905 0.01376 64 1PZ -0.03856 -0.01693 0.02039 0.05571 0.02900 65 32 C 1S 0.31428 -0.10694 -0.15082 -0.14002 0.10585 66 1PX -0.04719 -0.04649 0.04024 0.06104 0.05470 67 1PY 0.08079 -0.04739 -0.03026 -0.01053 0.06317 68 1PZ -0.00960 -0.03761 0.00578 0.02943 0.06238 69 33 C 1S 0.31136 -0.08605 -0.15535 -0.14763 0.15361 70 1PX -0.00008 -0.06788 0.01521 0.04391 0.07854 71 1PY -0.08538 0.02654 0.04224 0.03024 -0.03742 72 1PZ -0.04076 -0.02681 0.01886 0.03413 0.03512 73 34 C 1S 0.31132 0.08547 -0.15578 -0.14769 -0.15361 74 1PX 0.00659 -0.06274 -0.00920 -0.03941 0.07806 75 1PY 0.08930 0.02950 -0.03888 -0.02753 -0.03773 76 1PZ 0.03055 -0.03500 -0.02779 -0.04119 0.03593 77 35 H 1S 0.08822 -0.04534 -0.03691 -0.02874 0.03980 78 36 C 1S 0.31431 0.10644 -0.15113 -0.13996 -0.10578 79 1PX 0.05583 -0.03822 -0.03330 -0.05656 0.05735 80 1PY -0.07559 -0.04220 0.03453 0.01323 0.06478 81 1PZ -0.00393 -0.05085 -0.01624 -0.03645 0.05819 82 37 H 1S 0.08615 -0.03560 -0.04006 -0.03437 0.05859 83 38 C 1S 0.36201 0.25313 -0.13500 -0.01777 -0.30209 84 1PX 0.04792 -0.04260 -0.04076 -0.09769 0.02977 85 1PY 0.01232 0.00585 -0.00016 -0.00460 0.01870 86 1PZ 0.02393 -0.05251 -0.04607 -0.09323 0.01625 87 39 H 1S 0.08613 0.03544 -0.04025 -0.03439 -0.05860 88 40 H 1S 0.08824 0.04525 -0.03703 -0.02871 -0.03976 6 7 8 9 10 O O O O O Eigenvalues -- -1.15893 -1.06865 -1.06703 -0.90711 -0.89940 1 1 C 1S 0.00305 -0.11543 0.33021 -0.30212 -0.11795 2 1PX -0.01167 0.05973 -0.00013 0.07803 -0.06508 3 1PY 0.03879 -0.04057 -0.00235 0.01193 0.07877 4 1PZ 0.00892 0.13309 0.03774 0.01447 -0.14414 5 2 H 1S -0.02153 -0.04500 0.11955 -0.12719 -0.06119 6 3 H 1S 0.01392 -0.04517 0.13304 -0.14930 -0.03821 7 4 C 1S 0.00511 -0.32674 -0.01679 0.03280 0.30262 8 1PX -0.00832 0.02744 -0.09377 0.11079 -0.06095 9 1PY 0.00812 0.03106 -0.04966 0.04518 0.02107 10 1PZ 0.01472 0.00025 0.12291 -0.13916 -0.04331 11 5 H 1S 0.01276 -0.10589 -0.01239 0.01110 0.12607 12 6 H 1S -0.00029 -0.13872 -0.00446 0.00985 0.15743 13 7 C 1S -0.03491 -0.03572 -0.31100 0.26699 -0.05726 14 1PX -0.00571 0.14395 -0.01145 -0.07106 -0.15476 15 1PY 0.00216 0.04179 -0.03946 -0.02791 -0.03987 16 1PZ 0.00094 -0.02362 0.00487 -0.01688 0.00452 17 8 H 1S -0.02042 -0.00680 -0.09748 0.10171 -0.03481 18 9 H 1S -0.01331 -0.01168 -0.12080 0.11864 -0.01169 19 10 C 1S -0.02066 0.26668 -0.13131 -0.15682 -0.23989 20 1PX 0.00117 0.05524 0.13569 -0.13314 0.05968 21 1PY 0.00835 -0.00410 0.04800 -0.05178 0.01762 22 1PZ 0.01112 -0.03143 0.00289 0.02514 -0.01177 23 11 H 1S 0.01129 0.08591 -0.04666 -0.04404 -0.09659 24 12 H 1S -0.00585 0.09571 -0.04914 -0.06972 -0.09121 25 13 C 1S -0.01524 0.18447 0.25358 -0.22935 0.17630 26 1PX 0.00888 -0.11223 0.10206 0.10874 0.14272 27 1PY 0.00205 0.00786 0.03368 -0.01082 0.02622 28 1PZ 0.00205 -0.01864 0.02184 0.04232 -0.02311 29 14 H 1S -0.00593 0.07586 0.09857 -0.10839 0.09394 30 15 H 1S -0.00743 0.05906 0.08059 -0.07497 0.06225 31 16 C 1S 0.01507 -0.18438 0.25361 0.22913 0.17660 32 1PX 0.00528 -0.07126 -0.05592 0.08993 -0.04066 33 1PY -0.00012 0.03260 -0.00581 -0.02221 0.03534 34 1PZ 0.00774 -0.08288 -0.09414 0.07193 -0.13658 35 17 H 1S 0.00587 -0.07582 0.09857 0.10823 0.09407 36 18 H 1S 0.00738 -0.05904 0.08061 0.07491 0.06236 37 19 C 1S 0.02064 -0.26670 -0.13123 0.15708 -0.23974 38 1PX 0.00703 0.00185 -0.05200 -0.02665 -0.01324 39 1PY 0.01185 -0.03636 0.00264 0.01264 0.01049 40 1PZ 0.00196 0.05220 -0.13422 -0.14192 -0.06122 41 20 H 1S -0.01120 -0.08593 -0.04665 0.04418 -0.09664 42 21 H 1S 0.00583 -0.09570 -0.04909 0.06978 -0.09113 43 22 C 1S 0.03489 0.03562 -0.31103 -0.26696 -0.05749 44 1PX -0.00266 0.03619 -0.01094 -0.03909 0.05761 45 1PY 0.00401 -0.02339 0.02591 -0.00845 -0.01889 46 1PZ -0.00388 0.14552 0.03028 -0.06743 0.14784 47 23 H 1S 0.01329 0.01164 -0.12081 -0.11865 -0.01177 48 24 H 1S 0.02042 0.00677 -0.09750 -0.10169 -0.03488 49 25 C 1S -0.00519 0.32675 -0.01689 -0.03316 0.30255 50 1PX 0.00555 0.00350 -0.07175 -0.07566 0.07120 51 1PY 0.01649 0.01657 -0.05029 -0.06732 -0.01494 52 1PZ -0.00705 0.03785 0.13670 0.15307 0.02730 53 26 H 1S -0.01278 0.10590 -0.01241 -0.01123 0.12603 54 27 H 1S 0.00025 0.13873 -0.00450 -0.01004 0.15742 55 28 C 1S -0.00322 0.11553 0.33018 0.30225 -0.11760 56 1PX -0.01047 0.15045 -0.03170 0.04514 0.17415 57 1PY 0.03952 0.01416 -0.01682 -0.00786 -0.01298 58 1PZ 0.00703 -0.00923 0.01209 0.06577 -0.02682 59 29 H 1S -0.01401 0.04521 0.13302 0.14935 -0.03801 60 30 H 1S 0.02146 0.04504 0.11954 0.12723 -0.06104 61 31 C 1S -0.00438 -0.26241 0.11061 -0.13235 -0.19257 62 1PX -0.05958 0.06134 0.12323 0.11998 -0.06426 63 1PY 0.19816 0.01360 0.02034 0.02068 -0.08433 64 1PZ 0.03696 0.02173 0.08810 0.08151 -0.07704 65 32 C 1S -0.43438 -0.16322 -0.10462 -0.13668 0.17724 66 1PX 0.06659 -0.04925 0.06195 -0.03827 -0.03998 67 1PY 0.04603 -0.06597 0.02337 -0.04924 -0.08189 68 1PZ 0.06388 -0.05537 0.05356 -0.04256 -0.05229 69 33 C 1S 0.43052 -0.14182 -0.10311 -0.12641 0.04097 70 1PX -0.09010 -0.09215 0.07093 -0.06951 -0.15037 71 1PY 0.02253 0.04546 -0.00235 0.03230 0.04681 72 1PZ -0.05106 -0.04269 0.04803 -0.02678 -0.07074 73 34 C 1S -0.43046 0.14182 -0.10331 0.12619 0.04110 74 1PX -0.09191 -0.09330 -0.07396 -0.06538 0.14441 75 1PY 0.02143 0.04478 0.00052 0.03494 -0.05033 76 1PZ -0.04816 -0.04094 -0.04329 -0.03346 0.07997 77 35 H 1S -0.16480 -0.05736 -0.02634 -0.05130 0.09151 78 36 C 1S 0.43444 0.16320 -0.10453 0.13660 0.17739 79 1PX 0.06970 -0.04813 -0.06607 -0.03776 0.03611 80 1PY 0.04789 -0.06529 -0.02584 -0.04898 0.07953 81 1PZ 0.05909 -0.05714 -0.04697 -0.04366 0.05822 82 37 H 1S 0.16361 -0.05210 -0.02518 -0.04771 0.00895 83 38 C 1S 0.00434 0.26245 0.11052 0.13258 -0.19244 84 1PX -0.06043 0.04275 -0.12465 0.11745 0.06742 85 1PY 0.19762 0.00240 -0.02113 0.01928 0.08620 86 1PZ 0.03843 0.05080 -0.08592 0.08523 0.07241 87 39 H 1S -0.16360 0.05211 -0.02525 0.04759 0.00900 88 40 H 1S 0.16481 0.05736 -0.02632 0.05127 0.09157 11 12 13 14 15 O O O O O Eigenvalues -- -0.86414 -0.79890 -0.78131 -0.77147 -0.75196 1 1 C 1S -0.00850 0.09460 0.17404 0.11603 -0.17419 2 1PX 0.01923 -0.09404 -0.00091 -0.00646 0.07364 3 1PY -0.09326 0.00285 -0.11612 -0.04754 0.08636 4 1PZ -0.04683 -0.08036 0.07342 0.05744 -0.02986 5 2 H 1S 0.06013 0.05733 0.12596 0.06353 -0.12688 6 3 H 1S -0.03845 0.06639 0.07434 0.05886 -0.10928 7 4 C 1S 0.02847 0.06410 -0.25266 -0.14890 0.20158 8 1PX 0.01175 -0.09944 0.09187 0.05765 -0.04516 9 1PY -0.03880 0.02183 -0.12803 -0.01250 0.11101 10 1PZ -0.05228 0.08989 -0.00342 0.04802 -0.02256 11 5 H 1S -0.02757 0.06486 -0.19025 -0.05845 0.14699 12 6 H 1S 0.02913 0.03452 -0.12903 -0.10468 0.10040 13 7 C 1S 0.06522 -0.22979 0.25090 0.03719 -0.17168 14 1PX -0.04034 0.04556 0.08269 0.07302 -0.07990 15 1PY -0.05134 0.10219 -0.12809 0.07204 0.09643 16 1PZ -0.01825 0.07195 -0.08256 0.03839 0.07575 17 8 H 1S 0.05080 -0.12944 0.18628 -0.01068 -0.13620 18 9 H 1S 0.03879 -0.13843 0.14093 -0.01505 -0.10722 19 10 C 1S -0.11429 0.25308 -0.15276 0.20613 0.08690 20 1PX 0.01301 0.01478 -0.02720 -0.14170 0.01341 21 1PY -0.02419 0.09315 -0.14527 0.07719 0.08905 22 1PZ -0.02924 0.07583 -0.06643 0.10483 0.06336 23 11 H 1S -0.07081 0.15242 -0.10900 0.14161 0.07941 24 12 H 1S -0.05523 0.13738 -0.12835 0.13346 0.07325 25 13 C 1S 0.06540 -0.11486 0.03463 -0.36187 -0.02248 26 1PX 0.05449 -0.11942 0.04059 0.02341 -0.01069 27 1PY 0.00221 0.00711 -0.10206 0.14951 0.02475 28 1PZ -0.02180 0.07445 -0.03420 0.15501 0.04320 29 14 H 1S 0.04031 -0.09084 0.00923 -0.19514 -0.02734 30 15 H 1S 0.03010 -0.06500 0.09156 -0.25384 -0.03143 31 16 C 1S 0.06545 -0.11464 -0.03483 0.36193 -0.02211 32 1PX -0.00734 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4.068676 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.125267 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.125308 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.125315 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.870711 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125261 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.871284 0.000000 0.000000 0.000000 38 C 0.000000 4.068677 0.000000 0.000000 39 H 0.000000 0.000000 0.871285 0.000000 40 H 0.000000 0.000000 0.000000 0.870708 Mulliken atomic charges: 1 1 C -0.122956 2 H 0.084539 3 H 0.087244 4 C -0.151620 5 H 0.080758 6 H 0.076533 7 C -0.152666 8 H 0.082361 9 H 0.074309 10 C -0.165369 11 H 0.095102 12 H 0.073803 13 C -0.153701 14 H 0.073388 15 H 0.079519 16 C -0.153699 17 H 0.073390 18 H 0.079508 19 C -0.165381 20 H 0.095127 21 H 0.073815 22 C -0.152660 23 H 0.074308 24 H 0.082333 25 C -0.151619 26 H 0.080771 27 H 0.076533 28 C -0.122957 29 H 0.087236 30 H 0.084544 31 C -0.068676 32 C -0.125267 33 C -0.125308 34 C -0.125315 35 H 0.129289 36 C -0.125261 37 H 0.128716 38 C -0.068677 39 H 0.128715 40 H 0.129292 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048827 2 H 0.000000 3 H 0.000000 4 C 0.005670 5 H 0.000000 6 H 0.000000 7 C 0.004003 8 H 0.000000 9 H 0.000000 10 C 0.003536 11 H 0.000000 12 H 0.000000 13 C -0.000794 14 H 0.000000 15 H 0.000000 16 C -0.000801 17 H 0.000000 18 H 0.000000 19 C 0.003561 20 H 0.000000 21 H 0.000000 22 C 0.003981 23 H 0.000000 24 H 0.000000 25 C 0.005686 26 H 0.000000 27 H 0.000000 28 C 0.048823 29 H 0.000000 30 H 0.000000 31 C -0.068676 32 C 0.004022 33 C 0.003408 34 C 0.003399 35 H 0.000000 36 C 0.004031 37 H 0.000000 38 C -0.068677 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0337 Z= -0.0882 Tot= 0.1099 N-N= 6.510774514514D+02 E-N=-1.099090103069D+03 KE=-1.436704542913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.480853 -2.609363 2 O -1.374789 -2.438722 3 O -1.373749 -2.432411 4 O -1.248665 -2.305635 5 O -1.221485 -2.313482 6 O -1.158932 -2.257956 7 O -1.068652 -2.149726 8 O -1.067025 -2.119372 9 O -0.907112 -1.935577 10 O -0.899404 -1.937305 11 O -0.864136 -1.888995 12 O -0.798898 -1.761423 13 O -0.781307 -1.648872 14 O -0.771468 -1.656146 15 O -0.751960 -1.666677 16 O -0.623582 -1.548562 17 O -0.611043 -1.475853 18 O -0.607336 -1.582504 19 O -0.590801 -1.526387 20 O -0.581234 -1.438706 21 O -0.553272 -1.478268 22 O -0.551825 -1.536871 23 O -0.542918 -1.453454 24 O -0.530855 -1.445870 25 O -0.520627 -1.386962 26 O -0.516585 -1.541345 27 O -0.496977 -1.421513 28 O -0.486365 -1.422232 29 O -0.476237 -1.484109 30 O -0.472968 -1.407322 31 O -0.468458 -1.420091 32 O -0.462371 -1.329040 33 O -0.445509 -1.300884 34 O -0.440779 -1.288114 35 O -0.432438 -1.450956 36 O -0.420339 -1.193428 37 O -0.419270 -1.259905 38 O -0.415804 -1.201548 39 O -0.414345 -1.373935 40 O -0.413985 -1.217585 41 O -0.402756 -1.193885 42 O -0.396298 -1.152775 43 O -0.351585 -1.624813 44 O -0.332058 -1.556652 45 V 0.016498 -1.497177 46 V 0.022546 -1.516598 47 V 0.103800 -1.446463 48 V 0.132268 -1.066510 49 V 0.137946 -1.026369 50 V 0.141151 -1.095125 51 V 0.143158 -0.929298 52 V 0.143166 -1.065391 53 V 0.146317 -1.104930 54 V 0.148119 -1.165908 55 V 0.152896 -1.065788 56 V 0.155642 -1.065563 57 V 0.156869 -1.156246 58 V 0.158047 -1.120925 59 V 0.158981 -1.135683 60 V 0.162470 -1.134823 61 V 0.162587 -1.066261 62 V 0.168029 -1.185666 63 V 0.171477 -0.988187 64 V 0.171483 -1.126092 65 V 0.172557 -1.064868 66 V 0.173612 -0.990697 67 V 0.173970 -1.086755 68 V 0.177587 -1.039848 69 V 0.179172 -1.160903 70 V 0.180951 -1.064534 71 V 0.182108 -0.960156 72 V 0.182959 -0.939791 73 V 0.186747 -0.950183 74 V 0.188324 -1.071271 75 V 0.189654 -1.263896 76 V 0.190405 -1.190437 77 V 0.193774 -1.096191 78 V 0.195333 -1.115261 79 V 0.196526 -1.224431 80 V 0.196995 -1.323832 81 V 0.199965 -1.011049 82 V 0.199990 -1.104674 83 V 0.203386 -0.951180 84 V 0.203968 -1.019119 85 V 0.208096 -1.319151 86 V 0.212577 -1.230116 87 V 0.213950 -1.352701 88 V 0.228094 -1.298163 Total kinetic energy from orbitals=-1.436704542913D+02 Leave Link 601 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 11:27:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21175494D-02 1.32592193D-02-3.47200686D-02 Cartesian Forces: Max 0.016907903 RMS 0.005204536 Leave Link 716 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1990107708 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 11:27:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_fc_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 11:27:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 11:27:56 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV -0.000033 CU -0.000278 UV -0.008262 TOTAL -230.590788 ITN= 1 MaxIt= 64 E= -230.5822151629 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5925982836 DE=-1.04D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5933975084 DE=-7.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5934973837 DE=-9.99D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5935117391 DE=-1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5935144348 DE=-2.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5935150675 DE=-6.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5935152478 DE=-1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5935153079 DE=-6.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5935153302 DE=-2.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5935153390 DE=-8.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7708409144 ( 1) 0.9360599 ( 3)-0.1563990 ( 31)-0.1512625 ( 17) 0.1437956 ( 13)-0.1167407 ( 36)-0.1118935 ( 64)-0.1115039 ( 60)-0.0408897 ( 29)-0.0405011 ( 101)-0.0389856 ( 67) 0.0357816 ( 11)-0.0352781 ( 14)-0.0349094 ( 69)-0.0348667 ( 40)-0.0342223 ( 42) 0.0339630 ( 78) 0.0326072 ( 105) 0.0271941 ( 142) 0.0266998 ( 135) 0.0145371 ( 171) 0.0143624 ( 57) 0.0141645 ( 53)-0.0138449 ( 160) 0.0124516 ( 50) 0.0116998 ( 84) 0.0114066 ( 51)-0.0112767 ( 91)-0.0107656 ( 145)-0.0107414 ( 116)-0.0106110 ( 163)-0.0100357 ( 98) 0.0092992 ( 133) 0.0089272 ( 55) 0.0080375 ( 110) 0.0079480 ( 146) 0.0076398 ( 131)-0.0075415 ( 46)-0.0072668 ( 122) 0.0069084 ( 93) 0.0066276 ( 126)-0.0062641 ( 121) 0.0057969 ( 82)-0.0053807 ( 175)-0.0050878 ( 128)-0.0039931 ( 119) 0.0039523 ( 10) 0.0035507 ( 158) 0.0019120 ( 162) 0.0018701 ( 71) 0.0017643 ( ( 2) EIGENVALUE -230.5935153426 ( 4) 0.6301494 ( 5)-0.6200688 ( 21)-0.2252303 ( 24)-0.2014935 ( 19)-0.1588393 ( 45) 0.1551779 ( 25)-0.1416891 ( 49) 0.1400352 ( 61)-0.0822154 ( 99)-0.0819564 ( 76) 0.0700935 ( 112) 0.0685042 ( 74)-0.0422412 ( 75) 0.0405086 ( 150)-0.0345320 ( 108) 0.0332625 ( 106)-0.0315004 ( 154)-0.0308669 ( 109)-0.0274124 ( 30) 0.0269069 ( 114) 0.0254568 ( 38) 0.0249319 ( 118) 0.0247174 ( 148)-0.0244773 ( 124) 0.0218236 ( 156)-0.0215738 ( 12)-0.0194599 ( 34) 0.0190422 ( 15)-0.0178727 ( 33) 0.0177098 ( 32) 0.0137703 ( 137)-0.0133322 ( 139) 0.0130200 ( 37)-0.0124812 ( 173)-0.0096540 ( 72) 0.0096508 ( 172) 0.0094795 ( 66)-0.0049876 ( 134)-0.0043522 ( 143)-0.0037180 ( 136)-0.0030641 ( 159) 0.0030364 ( 141)-0.0026525 ( 164) 0.0026254 ( 2) 0.0024692 ( 9) 0.0024602 ( 26) 0.0023414 ( 28)-0.0014514 ( 95)-0.0004330 ( 81) 0.0003342 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185663D+01 2 0.367144D-08 0.143743D+01 3 -0.450743D-08 -0.992021D-07 0.144743D+01 4 0.313952D-06 -0.143283D-08 0.671578D-09 0.579839D+00 5 -0.121868D-07 0.898699D-09 -0.288467D-08 0.499918D-07 0.563525D+00 6 0.168272D-09 -0.938325D-07 0.112550D-07 0.799377D-09 0.144317D-08 6 6 0.115141D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 11:28:28 2009, MaxMem= 104857600 cpu: 31.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00001 -0.00010 -0.00001 0.00017 -0.00011 2 2S -0.00007 0.00071 0.00006 0.00009 0.00091 3 2 H 1S -0.00001 -0.00010 -0.00001 -0.00017 -0.00011 4 2S 0.00007 0.00071 0.00006 -0.00009 0.00091 5 3 C 1S 0.03153 0.32227 0.03464 0.49018 0.62486 6 2S 0.00089 0.00890 0.00098 0.01418 0.01776 7 2PX 0.00004 0.00005 -0.00004 -0.00022 -0.00020 8 2PY -0.00013 0.00001 0.00011 -0.00004 -0.00004 9 2PZ -0.00003 0.00000 0.00001 -0.00015 -0.00016 10 3S 0.00000 -0.00088 -0.00046 -0.01516 -0.00980 11 3PX -0.00041 -0.00045 0.00038 0.00444 0.00140 12 3PY 0.00105 -0.00006 -0.00108 0.00081 0.00030 13 3PZ 0.00015 -0.00029 -0.00017 0.00281 0.00093 14 4XX -0.00011 -0.00085 0.00000 -0.00071 -0.00117 15 4YY -0.00007 -0.00094 -0.00011 -0.00047 -0.00093 16 4ZZ -0.00008 -0.00091 -0.00010 -0.00092 -0.00139 17 4XY 0.00005 0.00002 -0.00013 -0.00013 -0.00013 18 4XZ 0.00000 0.00007 0.00000 0.00016 0.00016 19 4YZ 0.00002 0.00002 -0.00007 0.00016 0.00016 20 4 C 1S -0.46523 0.43175 0.49661 -0.36427 -0.25059 21 2S -0.01318 0.01201 0.01414 -0.01061 -0.00716 22 2PX 0.00003 0.00002 -0.00018 0.00015 0.00003 23 2PY -0.00014 0.00003 0.00013 -0.00019 -0.00016 24 2PZ -0.00002 -0.00002 -0.00009 0.00003 -0.00003 25 3S 0.00369 -0.00266 -0.00823 0.01416 0.00481 26 3PX 0.00027 -0.00023 0.00132 -0.00322 -0.00003 27 3PY 0.00050 0.00008 -0.00076 0.00401 0.00131 28 3PZ 0.00034 -0.00011 0.00061 -0.00063 0.00040 29 4XX 0.00112 -0.00108 -0.00083 0.00037 0.00046 30 4YY 0.00107 -0.00103 -0.00088 0.00031 0.00026 31 4ZZ 0.00116 -0.00116 -0.00098 0.00052 0.00048 32 4XY 0.00001 -0.00005 0.00004 -0.00004 -0.00004 33 4XZ -0.00005 0.00007 0.00028 -0.00025 -0.00008 34 4YZ -0.00005 0.00004 0.00015 -0.00020 -0.00016 35 5 C 1S 0.52719 0.45247 -0.49803 -0.35118 -0.20616 36 2S 0.01495 0.01260 -0.01420 -0.01024 -0.00590 37 2PX 0.00003 0.00002 0.00009 0.00003 -0.00007 38 2PY -0.00015 -0.00001 0.00019 0.00021 0.00014 39 2PZ -0.00005 -0.00003 0.00014 0.00010 0.00002 40 3S -0.00477 -0.00302 0.00851 0.01405 0.00408 41 3PX -0.00035 -0.00012 -0.00072 -0.00066 0.00077 42 3PY 0.00056 -0.00009 -0.00120 -0.00462 -0.00108 43 3PZ 0.00000 -0.00012 -0.00096 -0.00224 0.00001 44 4XX -0.00122 -0.00113 0.00073 0.00023 0.00028 45 4YY -0.00121 -0.00107 0.00091 0.00034 0.00024 46 4ZZ -0.00130 -0.00119 0.00101 0.00054 0.00045 47 4XY -0.00005 -0.00003 0.00010 0.00015 0.00016 48 4XZ 0.00007 0.00008 -0.00028 -0.00025 -0.00006 49 4YZ 0.00003 0.00007 -0.00006 -0.00006 0.00001 50 6 C 1S -0.52669 0.45320 -0.49802 0.35088 -0.20614 51 2S -0.01494 0.01262 -0.01420 0.01023 -0.00590 52 2PX 0.00002 0.00001 -0.00010 0.00003 0.00006 53 2PY -0.00016 0.00003 -0.00019 0.00021 -0.00014 54 2PZ -0.00003 -0.00002 -0.00013 0.00010 -0.00001 55 3S 0.00477 -0.00302 0.00851 -0.01405 0.00408 56 3PX -0.00034 0.00013 0.00075 -0.00069 -0.00072 57 3PY 0.00057 0.00009 0.00122 -0.00464 0.00111 58 3PZ -0.00001 0.00011 0.00091 -0.00218 -0.00010 59 4XX 0.00122 -0.00113 0.00075 -0.00026 0.00030 60 4YY 0.00120 -0.00107 0.00090 -0.00034 0.00025 61 4ZZ 0.00129 -0.00119 0.00100 -0.00050 0.00042 62 4XY 0.00005 -0.00003 0.00010 -0.00016 0.00017 63 4XZ -0.00008 0.00008 -0.00029 0.00027 -0.00007 64 4YZ -0.00003 0.00006 -0.00006 0.00005 0.00001 65 7 H 1S 0.00011 -0.00010 -0.00008 0.00013 0.00003 66 2S -0.00071 0.00086 0.00068 0.00024 -0.00032 67 8 C 1S 0.46581 0.43118 0.49654 0.36449 -0.25074 68 2S 0.01320 0.01199 0.01414 0.01061 -0.00717 69 2PX 0.00005 0.00002 0.00020 0.00016 -0.00004 70 2PY -0.00013 0.00000 -0.00012 -0.00018 0.00016 71 2PZ -0.00004 -0.00004 0.00006 0.00002 0.00004 72 3S -0.00369 -0.00266 -0.00823 -0.01416 0.00482 73 3PX 0.00025 0.00023 -0.00137 -0.00331 0.00010 74 3PY 0.00049 -0.00008 0.00073 0.00396 -0.00127 75 3PZ 0.00037 0.00012 -0.00054 -0.00049 -0.00051 76 4XX -0.00112 -0.00108 -0.00083 -0.00040 0.00049 77 4YY -0.00108 -0.00104 -0.00089 -0.00031 0.00027 78 4ZZ -0.00115 -0.00115 -0.00098 -0.00049 0.00046 79 4XY -0.00001 -0.00006 0.00004 0.00003 -0.00003 80 4XZ 0.00005 0.00007 0.00028 0.00026 -0.00009 81 4YZ 0.00005 0.00004 0.00016 0.00020 -0.00016 82 9 H 1S -0.00012 -0.00011 0.00008 0.00013 0.00003 83 2S 0.00077 0.00089 -0.00067 0.00026 -0.00025 84 10 C 1S -0.03100 0.32235 0.03514 -0.49007 0.62491 85 2S -0.00087 0.00890 0.00099 -0.01418 0.01776 86 2PX 0.00003 -0.00002 0.00004 -0.00022 0.00022 87 2PY -0.00013 0.00001 -0.00010 -0.00004 0.00004 88 2PZ -0.00003 -0.00005 -0.00002 -0.00016 0.00014 89 3S 0.00000 -0.00088 -0.00047 0.01516 -0.00981 90 3PX -0.00040 0.00044 -0.00038 0.00417 -0.00134 91 3PY 0.00105 0.00005 0.00108 0.00065 -0.00026 92 3PZ 0.00013 0.00031 0.00017 0.00324 -0.00103 93 4XX 0.00010 -0.00086 -0.00002 0.00075 -0.00123 94 4YY 0.00008 -0.00094 -0.00009 0.00048 -0.00094 95 4ZZ 0.00007 -0.00089 -0.00011 0.00086 -0.00133 96 4XY -0.00004 0.00002 -0.00011 0.00016 -0.00016 97 4XZ 0.00000 0.00007 0.00002 -0.00018 0.00018 98 4YZ -0.00004 0.00001 -0.00010 -0.00016 0.00016 99 11 H 1S 0.00012 -0.00011 0.00008 -0.00013 0.00003 100 2S -0.00076 0.00089 -0.00067 -0.00026 -0.00025 101 12 H 1S -0.00011 -0.00010 -0.00008 -0.00013 0.00003 102 2S 0.00071 0.00086 0.00068 -0.00024 -0.00032 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00012 0.03572 -0.07831 -0.00385 0.11576 2 2S -0.00091 0.00547 -0.01704 -0.00083 0.03783 3 2 H 1S -0.00012 0.03572 0.07831 0.00385 0.11576 4 2S 0.00091 0.00547 0.01704 0.00083 0.03783 5 3 C 1S 0.50444 -0.09133 -0.12771 -0.00635 -0.10112 6 2S 0.01426 0.17285 0.24607 0.01224 0.19956 7 2PX -0.00008 -0.04862 -0.01981 -0.03259 0.05783 8 2PY 0.00000 -0.00817 -0.00842 0.10468 0.01004 9 2PZ -0.00009 -0.03358 -0.01764 0.01906 0.03062 10 3S -0.00261 0.10972 0.18896 0.00939 0.17781 11 3PX -0.00040 -0.00693 0.00376 -0.00485 0.04502 12 3PY -0.00015 -0.00105 0.00020 0.01675 0.00849 13 3PZ -0.00029 -0.00564 -0.00024 0.00314 0.02442 14 4XX -0.00123 0.00352 0.00514 0.00507 0.00741 15 4YY -0.00127 0.00692 0.00861 -0.00240 0.00032 16 4ZZ -0.00131 -0.00388 -0.00473 -0.00223 -0.00228 17 4XY 0.00000 -0.00295 -0.00276 -0.00891 0.00092 18 4XZ 0.00004 0.00656 0.00800 0.00045 0.00807 19 4YZ 0.00002 0.00466 0.00599 -0.00606 0.00306 20 4 C 1S 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0.00000 91 3PY 0.00021 0.00011 0.00120 0.00000 0.00000 92 3PZ 0.00027 0.00002 0.00040 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00001 -0.00051 0.00307 94 4YY 0.00009 0.00000 0.00001 -0.00047 0.00338 95 4ZZ 0.00000 0.00000 0.00000 -0.00033 -0.00034 96 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 100 2S 0.00000 0.00000 0.00001 0.00014 -0.00196 101 12 H 1S 0.00033 -0.00001 -0.00037 0.00000 -0.00017 102 2S 0.00007 -0.00037 -0.00119 0.00014 -0.00198 86 87 88 89 90 86 2PX 0.38081 87 2PY 0.00000 0.39238 88 2PZ 0.00000 0.00000 0.36466 89 3S 0.00000 0.00000 0.00000 0.17492 90 3PX 0.13061 0.00000 0.00000 0.00000 0.16166 91 3PY 0.00000 0.08992 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.13955 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00244 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00210 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00009 -0.00055 -0.00001 -0.00108 0.00067 100 2S -0.00093 -0.00625 -0.00008 -0.00303 0.00019 101 12 H 1S -0.00003 -0.00058 -0.00004 -0.00111 -0.00112 102 2S -0.00031 -0.00649 -0.00048 -0.00312 -0.00175 91 92 93 94 95 91 3PY 0.07596 92 3PZ 0.00000 0.18925 93 4XX 0.00000 0.00000 0.00114 94 4YY 0.00000 0.00000 -0.00029 0.00142 95 4ZZ 0.00000 0.00000 0.00006 -0.00022 0.00072 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00518 -0.00042 -0.00001 0.00009 0.00000 100 2S -0.01204 -0.00056 -0.00032 0.00051 0.00000 101 12 H 1S -0.00417 0.00035 0.00000 0.00006 -0.00001 102 2S -0.01065 -0.00004 0.00003 0.00023 -0.00016 96 97 98 99 100 96 4XY 0.00132 97 4XZ 0.00000 0.00159 98 4YZ 0.00000 0.00000 0.00114 99 11 H 1S -0.00001 0.00000 0.00001 0.20855 100 2S -0.00009 0.00001 0.00005 0.08720 0.09411 101 12 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00012 0.00001 -0.00008 0.00000 -0.00010 101 102 101 12 H 1S 0.20857 102 2S 0.08724 0.09417 Gross orbital populations: 1 1 1 H 1S 0.53041 2 2S 0.27089 3 2 H 1S 0.53041 4 2S 0.27090 5 3 C 1S 1.99651 6 2S 0.66625 7 2PX 0.69491 8 2PY 0.72137 9 2PZ 0.60342 10 3S 0.49582 11 3PX 0.34627 12 3PY 0.20093 13 3PZ 0.41016 14 4XX 0.02191 15 4YY 0.01754 16 4ZZ -0.00633 17 4XY 0.01203 18 4XZ 0.00741 19 4YZ 0.00857 20 4 C 1S 1.99652 21 2S 0.66639 22 2PX 0.68667 23 2PY 0.71557 24 2PZ 0.61612 25 3S 0.49595 26 3PX 0.31423 27 3PY 0.29426 28 3PZ 0.35042 29 4XX 0.01456 30 4YY 0.02301 31 4ZZ -0.00429 32 4XY 0.01425 33 4XZ 0.00659 34 4YZ 0.00714 35 5 C 1S 1.99652 36 2S 0.66646 37 2PX 0.69456 38 2PY 0.70988 39 2PZ 0.61402 40 3S 0.49561 41 3PX 0.24027 42 3PY 0.33955 43 3PZ 0.37896 44 4XX 0.01196 45 4YY 0.02594 46 4ZZ -0.00387 47 4XY 0.01096 48 4XZ 0.00789 49 4YZ 0.00839 50 6 C 1S 1.99652 51 2S 0.66646 52 2PX 0.68844 53 2PY 0.71173 54 2PZ 0.61829 55 3S 0.49561 56 3PX 0.25076 57 3PY 0.33346 58 3PZ 0.37458 59 4XX 0.01077 60 4YY 0.02599 61 4ZZ -0.00256 62 4XY 0.01051 63 4XZ 0.00753 64 4YZ 0.00903 65 7 H 1S 0.52772 66 2S 0.27607 67 8 C 1S 1.99652 68 2S 0.66639 69 2PX 0.68505 70 2PY 0.71182 71 2PZ 0.62150 72 3S 0.49595 73 3PX 0.31617 74 3PY 0.30157 75 3PZ 0.34118 76 4XX 0.01393 77 4YY 0.02225 78 4ZZ -0.00322 79 4XY 0.01404 80 4XZ 0.00677 81 4YZ 0.00749 82 9 H 1S 0.52766 83 2S 0.27595 84 10 C 1S 1.99651 85 2S 0.66625 86 2PX 0.67232 87 2PY 0.71869 88 2PZ 0.62868 89 3S 0.49582 90 3PX 0.36433 91 3PY 0.20383 92 3PZ 0.38920 93 4XX 0.01260 94 4YY 0.01680 95 4ZZ 0.00227 96 4XY 0.01076 97 4XZ 0.00949 98 4YZ 0.00923 99 11 H 1S 0.52766 100 2S 0.27595 101 12 H 1S 0.52772 102 2S 0.27608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472783 0.000010 0.000112 0.002599 0.002596 -0.030801 2 H 0.000010 0.472788 0.388451 -0.030845 -0.030803 0.002596 3 C 0.000112 0.388451 5.104270 0.441045 0.441100 -0.055724 4 C 0.002599 -0.030845 0.441045 5.107036 -0.057106 0.441082 5 C 0.002596 -0.030803 0.441100 -0.057106 5.106565 -0.009604 6 C -0.030801 0.002596 -0.055724 0.441082 -0.009604 5.106564 7 H -0.000105 -0.001703 -0.031325 0.387991 0.002739 -0.031718 8 C -0.030845 0.002599 -0.055856 -0.009520 0.441084 -0.057106 9 H -0.000106 -0.001688 -0.031110 0.002722 0.387883 0.000094 10 C 0.388451 0.000112 -0.009492 -0.055855 -0.055724 0.441102 11 H -0.001688 -0.000106 0.002661 -0.031846 0.000094 0.387883 12 H -0.001703 -0.000105 0.002648 0.000096 -0.031718 0.002739 7 8 9 10 11 12 1 H -0.000105 -0.030845 -0.000106 0.388451 -0.001688 -0.001703 2 H -0.001703 0.002599 -0.001688 0.000112 -0.000106 -0.000105 3 C -0.031325 -0.055856 -0.031110 -0.009492 0.002661 0.002648 4 C 0.387991 -0.009520 0.002722 -0.055855 -0.031846 0.000096 5 C 0.002739 0.441084 0.387883 -0.055724 0.000094 -0.031718 6 C -0.031718 -0.057106 0.000094 0.441102 0.387883 0.002739 7 H 0.477214 0.000096 -0.000105 0.002648 -0.001949 0.000009 8 C 0.000096 5.107033 -0.031845 0.441047 0.002722 0.387991 9 H -0.000105 -0.031845 0.477050 0.002661 0.000009 -0.001949 10 C 0.002648 0.441047 0.002661 5.104269 -0.031110 -0.031326 11 H -0.001949 0.002722 0.000009 -0.031110 0.477050 -0.000105 12 H 0.000009 0.387991 -0.001949 -0.031326 -0.000105 0.477217 Mulliken atomic charges: 1 1 H 0.198697 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.198694 29 H 0.000000 30 H 0.000000 31 C -0.196779 32 C -0.197399 33 C -0.197107 34 C -0.197107 35 H 0.196208 36 C -0.197398 37 H 0.196383 38 C -0.196782 39 H 0.196384 40 H 0.196206 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.001915 32 C -0.001191 33 C -0.000724 34 C -0.000723 35 H 0.000000 36 C -0.001192 37 H 0.000000 38 C 0.001915 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3361.4558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0951 Y= 0.0572 Z= -0.1491 Tot= 0.1858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7125 YY= -32.7495 ZZ= -37.6624 XY= -0.7672 XZ= 2.8002 YZ= 1.5633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9956 YY= 1.9586 ZZ= -2.9542 XY= -0.7672 XZ= 2.8002 YZ= 1.5633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -184.7947 YYY= -184.7751 ZZZ= -394.6293 XYY= -63.4239 XXY= -66.4656 XXZ= -109.6505 XZZ= -49.1678 YZZ= -58.3968 YYZ= -110.0646 XYZ= 5.0493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.9299 YYYY= -947.3995 ZZZZ= -2918.9702 XXXY= -338.5226 XXXZ= -668.1177 YYYX= -333.7078 YYYZ= -658.9332 ZZZX= -674.1872 ZZZY= -707.3745 XXYY= -319.4391 XXZZ= -534.0838 YYZZ= -563.6851 XXYZ= -221.9351 YYXZ= -217.6965 ZZXY= -71.6157 N-N= 2.031990107708D+02 E-N=-9.438668335991D+02 KE= 2.309473900407D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.992135 2 O 0.000000 15.985582 3 O 0.000000 16.007487 4 O 0.000000 16.016778 5 O 0.000000 16.006732 6 O 0.000000 15.993098 7 O 0.000000 1.444313 8 O 0.000000 1.553068 9 O 0.000000 1.560320 10 O 0.000000 1.429512 11 O 0.000000 1.421885 12 O 0.000000 0.922756 13 O 0.000000 1.261343 14 O 0.000000 1.432487 15 O 0.000000 1.183560 16 O 0.000000 1.184415 17 O 0.000000 1.374020 18 O 0.000000 1.377642 19 O 0.000000 0.898414 20 O 0.000000 1.089628 21 O 0.000000 1.087242 22 V 0.000000 1.412189 23 V 0.000000 1.416966 24 V 0.000000 1.978335 25 V 0.000000 0.820568 26 V 0.000000 0.817550 27 V 0.000000 1.009969 28 V 0.000000 1.014791 29 V 0.000000 0.909792 30 V 0.000000 0.810045 31 V 0.000000 1.328028 32 V 0.000000 1.293563 33 V 0.000000 1.292562 34 V 0.000000 1.342484 35 V 0.000000 1.464585 36 V 0.000000 1.544509 37 V 0.000000 1.503373 38 V 0.000000 2.024068 39 V 0.000000 2.827267 40 V 0.000000 2.031586 41 V 0.000000 1.829865 42 V 0.000000 2.515361 43 V 0.000000 1.628350 44 V 0.000000 2.054706 45 V 0.000000 2.123823 46 V 0.000000 2.129122 47 V 0.000000 1.869344 48 V 0.000000 2.526287 49 V 0.000000 1.904866 50 V 0.000000 2.527363 51 V 0.000000 2.868640 52 V 0.000000 2.951835 53 V 0.000000 2.556228 54 V 0.000000 2.861279 55 V 0.000000 2.721470 56 V 0.000000 2.729792 57 V 0.000000 2.733186 58 V 0.000000 3.257325 59 V 0.000000 2.109301 60 V 0.000000 2.118702 61 V 0.000000 2.340837 62 V 0.000000 2.341923 63 V 0.000000 2.569384 64 V 0.000000 2.506541 65 V 0.000000 2.402494 66 V 0.000000 2.708163 67 V 0.000000 2.553213 68 V 0.000000 3.256358 69 V 0.000000 10.412845 70 V 0.000000 4.361675 71 V 0.000000 4.433591 72 V 0.000000 3.659073 73 V 0.000000 5.194761 74 V 0.000000 2.669768 75 V 0.000000 4.975499 76 V 0.000000 2.694790 77 V 0.000000 10.144454 78 V 0.000000 3.347250 79 V 0.000000 3.930779 80 V 0.000000 3.551877 81 V 0.000000 10.143330 82 V 0.000000 3.166191 83 V 0.000000 4.453412 84 V 0.000000 3.537767 85 V 0.000000 4.575486 86 V 0.000000 2.533965 87 V 0.000000 4.110374 88 V 0.000000 3.647541 89 V 0.000000 10.181608 90 V 0.000000 3.577852 91 V 0.000000 10.204151 92 V 0.000000 3.498814 93 V 0.000000 4.474264 94 V 0.000000 3.495297 95 V 0.000000 3.347409 96 V 0.000000 10.201169 97 V 0.000000 3.577102 98 V 0.000000 2.932135 99 V 0.000000 4.086868 100 V 0.000000 3.028826 101 V 0.000000 3.573628 102 V 0.000000 2.694621 Total kinetic energy from orbitals= 2.304448344330D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 12 11:28:28 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 11:28:29 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432573 TIMES. Leave Link 702 at Thu Nov 12 11:28:33 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 11:28:44 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.74011293D-02 2.25097417D-02-5.86511289D-02 Cartesian Forces: Max 0.030772865 RMS 0.007560633 Leave Link 716 at Thu Nov 12 11:28:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 11:28:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.925394273 ECS= 2.332590869 EG= 0.202961584 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460946725 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7453685601 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 11:28:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_fc_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.392180195203622E-01 DIIS: error= 1.68D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392180195203622E-01 IErMin= 1 ErrMin= 1.68D-09 ErrMax= 1.68D-09 EMaxC= 1.00D-01 BMatC= 2.81D-16 BMatP= 2.81D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.51D-09 MaxDP=8.51D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=1.51D-09 MaxDP=8.51D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392180195204E-01 A.U. after 2 cycles Convg = 0.1509D-08 -V/T = 1.0008 KE=-4.958735719970D+01 PE=-1.690006875298D+02 EE= 9.888189418890D+01 Leave Link 502 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 Alpha occ. eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52422 -0.52291 Alpha occ. eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35573 -0.35340 Alpha virt. eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 Alpha virt. eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18993 Alpha virt. eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 1 1 H 1S 0.10110 0.01430 -0.19082 0.23391 -0.00146 2 2 H 1S 0.10110 -0.01430 0.19082 0.23391 -0.00146 3 3 C 1S 0.37615 -0.03786 0.50200 0.39321 -0.00265 4 1PX -0.09667 0.05974 -0.01408 0.10227 0.09366 5 1PY -0.01685 -0.19372 -0.01792 0.01698 -0.31530 6 1PZ -0.06395 -0.03596 -0.01450 0.06021 -0.05973 7 4 C 1S 0.37877 0.41573 0.28270 -0.19244 0.33978 8 1PX -0.07432 -0.07684 0.09191 0.12926 0.16343 9 1PY 0.08798 -0.05671 0.11124 0.21577 0.01968 10 1PZ -0.01876 -0.07394 0.09565 0.15597 0.10736 11 5 C 1S 0.37879 -0.45343 0.21728 -0.19681 -0.33720 12 1PX -0.01789 0.08001 0.15985 0.23825 -0.16208 13 1PY -0.10193 -0.01665 -0.07305 -0.15115 -0.03390 14 1PZ -0.05397 0.04686 0.06916 0.08363 -0.11066 15 6 C 1S 0.37879 0.45343 -0.21727 -0.19681 -0.33720 16 1PX 0.02071 0.08183 0.15595 -0.22978 0.15738 17 1PY 0.10362 -0.01556 -0.07540 0.15625 0.03107 18 1PZ 0.04955 0.04401 0.07528 -0.09690 0.11803 19 7 H 1S 0.10098 0.15715 0.10679 -0.11319 0.20194 20 8 C 1S 0.37877 -0.41572 -0.28270 -0.19244 0.33978 21 1PX 0.07853 -0.07944 0.08725 -0.12163 -0.15979 22 1PY -0.08544 -0.05827 0.10844 -0.21118 -0.01749 23 1PZ 0.01216 -0.06986 0.10295 -0.16793 -0.11307 24 9 H 1S 0.10096 -0.17144 0.08173 -0.11630 -0.20004 25 10 C 1S 0.37615 0.03786 -0.50200 0.39321 -0.00265 26 1PX 0.09324 0.05998 -0.01296 -0.09281 -0.09494 27 1PY 0.01479 -0.19357 -0.01725 -0.01128 0.31453 28 1PZ 0.06933 -0.03635 -0.01626 -0.07505 0.06174 29 11 H 1S 0.10096 0.17144 -0.08173 -0.11630 -0.20004 30 12 H 1S 0.10099 -0.15715 -0.10679 -0.11319 0.20194 6 7 8 9 10 O O O O O Eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52422 -0.52291 1 1 H 1S 0.23514 -0.27568 0.00168 -0.31785 0.02058 2 2 H 1S 0.23514 0.27569 -0.00168 0.31785 -0.02058 3 3 C 1S 0.03974 0.23122 -0.00075 -0.06155 0.00423 4 1PX 0.27952 0.18968 -0.11590 0.38669 0.01032 5 1PY 0.05169 0.03939 0.38415 0.06680 -0.12180 6 1PZ 0.16973 0.10016 0.07089 0.21847 -0.03688 7 4 C 1S 0.03923 -0.23435 -0.00007 -0.01747 0.05068 8 1PX 0.21664 -0.12690 -0.24060 0.07779 -0.29089 9 1PY -0.24862 0.14600 -0.23803 -0.21740 0.28170 10 1PZ 0.03450 -0.03517 -0.22848 -0.04039 -0.07886 11 5 C 1S 0.03960 -0.23412 0.00214 -0.02372 -0.04777 12 1PX 0.05294 -0.03082 0.35413 -0.03912 0.10903 13 1PY 0.29711 -0.17103 -0.13187 0.26683 0.31580 14 1PZ 0.13770 -0.09193 0.15604 0.06802 0.18920 15 6 C 1S 0.03959 0.23412 -0.00214 0.02372 0.04777 16 1PX -0.04464 -0.03627 0.33836 -0.04682 0.10781 17 1PY -0.29212 -0.17431 -0.14136 0.26219 0.31506 18 1PZ -0.15070 -0.08340 0.18077 0.08010 0.19113 19 7 H 1S 0.23486 -0.26071 -0.00526 0.15420 -0.29458 20 8 C 1S 0.03922 0.23435 0.00007 0.01747 -0.05068 21 1PX -0.20987 -0.13534 -0.22717 0.07246 -0.29204 22 1PY 0.25270 0.14093 -0.22995 -0.22061 0.28101 23 1PZ -0.04511 -0.02196 -0.24953 -0.03203 -0.07705 24 9 H 1S 0.23511 -0.26069 0.00617 0.19110 0.27208 25 10 C 1S 0.03974 -0.23122 0.00074 0.06154 -0.00423 26 1PX -0.25623 0.16018 -0.11807 0.34258 0.01307 27 1PY -0.03766 0.02164 0.38284 0.04025 -0.12014 28 1PZ -0.20627 0.14640 0.07429 0.28763 -0.04118 29 11 H 1S 0.23511 0.26069 -0.00617 -0.19111 -0.27208 30 12 H 1S 0.23486 0.26071 0.00525 -0.15420 0.29457 11 12 13 14 15 O O O O O Eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35573 -0.35340 1 1 H 1S -0.03657 0.31494 0.00293 0.00033 -0.00896 2 2 H 1S -0.03650 0.31495 0.00294 -0.00034 0.00897 3 3 C 1S 0.00553 0.01357 -0.00015 -0.00039 0.00682 4 1PX -0.21489 0.25553 -0.09603 -0.00891 -0.24691 5 1PY -0.12274 0.03541 0.33464 -0.00155 -0.16645 6 1PZ 0.32209 0.19961 0.06257 0.01629 0.49537 7 4 C 1S 0.00546 -0.00654 0.01117 -0.00624 -0.00576 8 1PX -0.16597 -0.30724 0.07802 0.24482 -0.15045 9 1PY -0.11651 -0.07086 -0.31716 0.14054 -0.09207 10 1PZ 0.35384 -0.14910 -0.06498 -0.40143 0.24648 11 5 C 1S 0.00423 -0.00676 -0.01104 0.00462 -0.00745 12 1PX -0.16209 -0.31396 0.10596 -0.24558 -0.13280 13 1PY -0.11985 -0.05421 -0.30927 -0.16037 -0.08122 14 1PZ 0.35462 -0.14297 -0.05967 0.41561 0.22271 15 6 C 1S 0.00425 -0.00676 -0.01104 -0.00462 0.00746 16 1PX -0.25158 0.24987 -0.09892 0.27463 0.14513 17 1PY -0.12897 0.01566 0.31350 0.15267 0.08600 18 1PZ 0.29404 0.24345 0.04864 -0.40004 -0.21300 19 7 H 1S 0.02230 -0.16154 0.27533 0.00116 -0.00430 20 8 C 1S 0.00547 -0.00654 0.01117 0.00625 0.00575 21 1PX -0.24810 0.24643 -0.08378 -0.25713 0.15965 22 1PY -0.13266 0.03426 0.31370 -0.16156 0.09454 23 1PZ 0.29525 0.24444 0.07400 0.38550 -0.23966 24 9 H 1S 0.01990 -0.15637 -0.27836 0.00053 -0.00394 25 10 C 1S 0.00553 0.01357 -0.00015 0.00039 -0.00680 26 1PX -0.20055 -0.27444 0.09985 0.00962 0.34135 27 1PY -0.12736 -0.04680 -0.33234 0.00963 0.18763 28 1PZ 0.32947 -0.16993 -0.06855 -0.01274 -0.42700 29 11 H 1S 0.01980 -0.15638 -0.27836 -0.00051 0.00394 30 12 H 1S 0.02232 -0.16154 0.27534 -0.00118 0.00428 16 17 18 19 20 V V V V V Eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 1 1 H 1S -0.01351 -0.00083 0.04921 -0.00935 -0.00597 2 2 H 1S -0.01354 -0.00083 -0.04925 0.00935 0.00597 3 3 C 1S 0.00945 0.00078 0.02425 0.00237 0.22521 4 1PX -0.25277 0.00960 -0.16215 0.07585 -0.17635 5 1PY -0.16841 -0.00131 -0.11716 -0.28724 -0.02338 6 1PZ 0.49160 -0.01745 0.35168 -0.05986 -0.10482 7 4 C 1S 0.00037 -0.00981 -0.02280 0.01683 -0.24811 8 1PX 0.14772 0.24807 0.22489 0.09254 -0.16704 9 1PY 0.08653 0.14202 0.12217 -0.31033 -0.00753 10 1PZ -0.25040 -0.39849 -0.31696 -0.05378 -0.09890 11 5 C 1S 0.00306 0.00811 -0.02131 -0.02284 -0.24757 12 1PX 0.12625 -0.25037 0.22176 0.07455 -0.15911 13 1PY 0.08509 -0.16099 0.12954 -0.31222 -0.03268 14 1PZ -0.22459 0.41260 -0.31675 -0.07406 -0.10302 15 6 C 1S 0.00308 0.00809 0.02128 0.02283 0.24758 16 1PX 0.15100 -0.27008 -0.19513 0.07308 -0.15010 17 1PY 0.08175 -0.15220 -0.12133 -0.31310 -0.02725 18 1PZ -0.21009 0.40340 0.33689 -0.07176 -0.11716 19 7 H 1S -0.00814 0.00726 0.00468 -0.30052 0.33167 20 8 C 1S 0.00038 -0.00983 0.02282 -0.01683 0.24811 21 1PX 0.16241 0.25363 -0.19150 0.09773 -0.15838 22 1PY 0.10009 0.15991 -0.12840 -0.30722 -0.00231 23 1PZ -0.23582 -0.38807 0.33587 -0.06191 -0.11248 24 9 H 1S -0.01013 -0.00656 0.00604 0.31726 0.31466 25 10 C 1S 0.00941 0.00079 -0.02422 -0.00238 -0.22521 26 1PX -0.33609 0.00934 0.24829 0.07752 -0.16269 27 1PY -0.18601 0.01272 0.12985 -0.28624 -0.01516 28 1PZ 0.43170 -0.01223 -0.29188 -0.06247 -0.12623 29 11 H 1S -0.01014 -0.00654 -0.00602 -0.31725 -0.31467 30 12 H 1S -0.00813 0.00727 -0.00470 0.30053 -0.33167 21 22 23 24 25 V V V V V Eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18993 1 1 H 1S 0.44560 0.30503 0.06063 -0.24216 -0.02450 2 2 H 1S -0.44558 0.30505 0.06065 -0.24216 -0.02451 3 3 C 1S 0.21000 -0.15419 -0.10397 0.40839 0.00023 4 1PX 0.24710 -0.16581 0.10090 -0.04801 -0.00847 5 1PY 0.04999 -0.03531 -0.27072 -0.08172 0.11962 6 1PZ 0.09107 -0.08060 -0.03904 -0.06448 0.03670 7 4 C 1S -0.17764 -0.14838 -0.30108 -0.29644 0.03334 8 1PX 0.18353 -0.13409 0.14039 -0.08647 -0.28853 9 1PY -0.00005 0.16889 0.06563 -0.17019 0.27998 10 1PZ 0.16494 -0.02831 0.12510 -0.10554 -0.07602 11 5 C 1S -0.17846 -0.14444 0.40800 -0.11442 -0.03244 12 1PX 0.17592 -0.02830 -0.06307 -0.23305 0.10547 13 1PY 0.03049 -0.19360 -0.04085 0.11273 0.31690 14 1PZ 0.16793 -0.09762 -0.06720 -0.09873 0.18513 15 6 C 1S 0.17848 -0.14444 0.40799 -0.11443 -0.03244 16 1PX 0.21205 0.03261 0.07232 0.22760 -0.10238 17 1PY 0.05225 0.19620 0.04642 -0.11601 -0.31504 18 1PZ 0.11129 0.09085 0.05268 0.10727 -0.18998 19 7 H 1S 0.01641 0.32498 0.18031 0.17670 0.30105 20 8 C 1S 0.17761 -0.14838 -0.30110 -0.29643 0.03334 21 1PX 0.22284 0.14032 -0.14892 0.07421 0.28807 22 1PY 0.02359 -0.16513 -0.07076 0.16281 -0.28026 23 1PZ 0.10330 0.01853 -0.11175 0.12477 0.07672 24 9 H 1S 0.02929 0.32301 -0.24710 0.07000 -0.27863 25 10 C 1S -0.21002 -0.15418 -0.10396 0.40839 0.00022 26 1PX 0.17676 0.13405 -0.10133 0.05004 0.01161 27 1PY 0.00768 0.01620 0.27047 0.08294 -0.11774 28 1PZ 0.20136 0.13038 0.03968 0.06130 -0.04162 29 11 H 1S -0.02929 0.32302 -0.24710 0.07000 -0.27863 30 12 H 1S -0.01639 0.32497 0.18032 0.17670 0.30105 26 27 28 29 30 V V V V V Eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 1 1 H 1S -0.35083 0.00355 -0.24388 0.00022 -0.15895 2 2 H 1S -0.35083 -0.00357 0.24387 0.00018 0.15894 3 3 C 1S -0.02549 0.00324 -0.27751 0.00024 0.12965 4 1PX 0.39493 -0.11934 -0.07924 -0.11215 -0.30238 5 1PY 0.06706 0.40454 -0.00958 0.37506 -0.05466 6 1PZ 0.22812 0.07781 -0.04605 0.06988 -0.18429 7 4 C 1S 0.02060 0.24139 -0.13517 -0.01165 -0.13759 8 1PX -0.06724 0.18054 0.17931 0.24456 0.23009 9 1PY 0.20093 0.05842 0.26166 0.23683 -0.26159 10 1PZ 0.03595 0.12720 0.20857 0.23406 0.04679 11 5 C 1S 0.02533 -0.23696 -0.14137 0.01206 -0.13856 12 1PX 0.03927 -0.20272 0.30791 -0.35696 0.05829 13 1PY -0.24782 -0.00439 -0.17774 0.13239 0.31087 14 1PZ -0.06649 -0.12224 0.11976 -0.16120 0.15340 15 6 C 1S 0.02532 0.23696 0.14137 0.01206 0.13856 16 1PX -0.04220 -0.19557 0.30107 0.34404 0.05574 17 1PY 0.24606 -0.00006 -0.18192 -0.14009 0.30934 18 1PZ 0.07109 -0.13350 0.13061 0.18132 0.15738 19 7 H 1S 0.13620 -0.21765 0.12296 -0.00083 -0.14908 20 8 C 1S 0.02061 -0.24139 0.13517 -0.01169 0.13760 21 1PX 0.06584 0.17204 0.17415 -0.23403 0.23046 22 1PY -0.20176 0.05331 0.25854 -0.23053 -0.26136 23 1PZ -0.03378 0.14059 0.21655 -0.25060 0.04622 24 9 H 1S 0.17488 0.21439 0.12956 -0.00082 -0.14853 25 10 C 1S -0.02548 -0.00323 0.27751 0.00019 -0.12965 26 1PX -0.35431 -0.12048 -0.07254 0.11425 -0.27813 27 1PY -0.04262 0.40390 -0.00562 -0.37377 -0.04006 28 1PZ -0.29182 0.07956 -0.05656 -0.07316 -0.22232 29 11 H 1S 0.17489 -0.21438 -0.12957 -0.00082 0.14853 30 12 H 1S 0.13619 0.21765 -0.12296 -0.00079 0.14908 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86983 2 2 H 1S 0.01322 0.86983 3 3 C 1S 0.00587 0.56783 1.21730 4 1PX -0.00327 0.67441 0.05236 0.98252 5 1PY -0.00061 0.12662 0.00875 0.01776 0.92986 6 1PZ -0.00197 0.39757 0.03593 0.00090 -0.01361 7 4 C 1S 0.04607 -0.04694 0.28129 -0.09154 -0.42630 8 1PX -0.06076 -0.00744 0.07738 0.21182 -0.04037 9 1PY -0.01006 -0.06240 0.42452 -0.05211 -0.44328 10 1PZ -0.03733 -0.03279 0.20430 -0.26020 -0.41920 11 5 C 1S 0.04595 -0.04696 0.28160 -0.32300 0.35040 12 1PX -0.06103 -0.04313 0.31239 -0.10649 0.45094 13 1PY -0.01271 0.05530 -0.35659 0.45334 -0.25047 14 1PZ -0.03607 -0.01001 0.05584 -0.25850 -0.06885 15 6 C 1S -0.04696 0.04595 -0.01163 0.00765 0.02635 16 1PX 0.04618 0.05468 -0.02394 0.01099 0.03902 17 1PY -0.05347 0.00889 -0.00713 -0.01135 0.01019 18 1PZ 0.00523 0.04603 -0.01911 0.00497 0.03150 19 7 H 1S -0.02705 -0.02184 -0.04644 0.01479 0.06154 20 8 C 1S -0.04694 0.04607 -0.01167 0.02184 -0.02137 21 1PX 0.01079 0.05642 -0.02608 0.02646 -0.03450 22 1PY 0.06442 0.00745 -0.00106 0.01372 0.00202 23 1PZ 0.02753 0.04413 -0.01744 0.02410 -0.02209 24 9 H 1S -0.02698 -0.02187 -0.04650 0.04789 -0.05090 25 10 C 1S 0.56783 0.00588 -0.02571 0.01565 0.00315 26 1PX -0.60781 0.00298 -0.01312 -0.07914 -0.04824 27 1PY -0.08652 0.00044 -0.00163 -0.04001 -0.05398 28 1PZ -0.50201 0.00243 -0.01209 0.11934 0.06999 29 11 H 1S -0.02187 -0.02699 0.04709 -0.01655 -0.06739 30 12 H 1S -0.02184 -0.02705 0.04710 -0.05193 0.05256 6 7 8 9 10 6 1PZ 0.99779 7 4 C 1S -0.19892 1.21660 8 1PX -0.28302 0.04003 0.97097 9 1PY -0.42110 -0.04716 -0.02041 0.96819 10 1PZ 0.36273 0.01050 -0.02613 -0.02594 0.97370 11 5 C 1S -0.05414 -0.01186 -0.00259 -0.02781 -0.01266 12 1PX -0.27924 -0.01822 0.00216 -0.03522 -0.01425 13 1PY -0.07985 0.02438 0.01826 0.02980 0.01957 14 1PZ 0.48912 -0.00288 0.00471 -0.00897 -0.00256 15 6 C 1S 0.01459 0.28495 -0.39584 -0.06072 -0.26500 16 1PX 0.01567 0.37997 -0.23258 0.00414 -0.57794 17 1PY -0.00505 0.06797 -0.00216 0.15307 -0.19163 18 1PZ 0.00984 0.28656 -0.58800 -0.18641 0.22273 19 7 H 1S 0.03091 0.56226 0.51973 -0.59645 0.09752 20 8 C 1S 0.00574 -0.02586 0.01189 -0.01276 0.00106 21 1PX -0.00192 -0.01056 -0.08928 -0.06523 0.13926 22 1PY 0.00880 0.01356 -0.06778 -0.03266 0.08048 23 1PZ 0.00252 -0.00314 0.11764 0.06348 -0.22112 24 9 H 1S 0.01051 0.04659 0.01491 0.06652 0.02588 25 10 C 1S 0.00812 -0.01168 0.02640 0.00125 0.01693 26 1PX 0.17364 -0.02185 0.02313 0.01387 0.01858 27 1PY 0.08977 0.02136 -0.03818 0.00110 -0.02279 28 1PZ -0.21128 -0.00572 0.00610 0.01027 0.00676 29 11 H 1S -0.02588 -0.04700 0.06006 0.00728 0.03422 30 12 H 1S -0.00413 0.00619 -0.00310 0.00271 -0.00023 11 12 13 14 15 11 5 C 1S 1.21643 12 1PX 0.01070 0.94381 13 1PY 0.05499 0.02087 0.98221 14 1PZ 0.02848 -0.02715 0.00740 0.98680 15 6 C 1S -0.02575 0.00270 0.01543 0.00750 1.21643 16 1PX -0.00258 -0.10370 -0.04845 0.14298 -0.01115 17 1PY -0.01536 -0.03745 -0.02433 0.09041 -0.05526 18 1PZ -0.00769 0.11272 0.08944 -0.21394 -0.02778 19 7 H 1S 0.04662 0.05032 -0.05234 0.00366 -0.04709 20 8 C 1S 0.28495 -0.39485 -0.07693 -0.26323 -0.01186 21 1PX 0.38698 -0.24608 -0.00169 -0.57234 0.00286 22 1PY 0.05539 0.00938 0.16140 -0.19795 0.02797 23 1PZ 0.27888 -0.57573 -0.20377 0.22791 0.01224 24 9 H 1S 0.56230 0.12776 0.70781 0.34346 0.00613 25 10 C 1S -0.01163 0.02485 0.00767 0.01768 0.28160 26 1PX -0.00732 0.00721 -0.01192 -0.00169 0.30875 27 1PY -0.02616 0.03782 0.01049 0.02580 -0.35898 28 1PZ -0.01511 0.02605 -0.00149 0.01331 0.07650 29 11 H 1S 0.00613 -0.00082 -0.00339 -0.00207 0.56230 30 12 H 1S -0.04709 0.05850 0.01507 0.03493 0.04662 16 17 18 19 20 16 1PX 0.94526 17 1PY 0.02216 0.98323 18 1PZ -0.02750 0.00654 0.98433 19 7 H 1S -0.05180 -0.01104 -0.04544 0.87205 20 8 C 1S 0.01872 -0.02407 0.00209 0.00619 1.21660 21 1PX -0.00220 0.01378 0.00710 0.00252 -0.04255 22 1PY -0.03434 0.02921 -0.01303 -0.00306 0.04564 23 1PZ -0.01295 0.02325 0.00238 0.00114 -0.00654 24 9 H 1S 0.00102 0.00351 0.00176 -0.02740 -0.04700 25 10 C 1S -0.30701 0.35983 -0.06428 0.04710 0.28129 26 1PX -0.02713 0.46702 -0.31913 0.04470 0.07257 27 1PY 0.46513 -0.26245 -0.05270 -0.05691 0.41488 28 1PZ -0.30005 -0.03894 0.42173 0.01548 0.22867 29 11 H 1S -0.11980 -0.70302 -0.35594 -0.02363 0.04659 30 12 H 1S -0.04347 0.05646 -0.01439 0.01336 0.56226 21 22 23 24 25 21 1PX 0.97165 22 1PY -0.02070 0.96760 23 1PZ -0.02663 -0.02516 0.97361 24 9 H 1S -0.05441 -0.00388 -0.04308 0.87195 25 10 C 1S -0.07078 -0.42055 -0.21463 0.04709 1.21730 26 1PX 0.26719 0.00141 -0.29911 0.00789 -0.05167 27 1PY -0.00492 -0.40979 -0.44594 0.06218 -0.00833 28 1PZ -0.27425 -0.44749 0.27386 0.03945 -0.03701 29 11 H 1S -0.00739 -0.06200 -0.03767 0.01341 -0.04650 30 12 H 1S -0.51560 0.59894 -0.10400 -0.02363 -0.04644 26 27 28 29 30 26 1PX 0.98998 27 1PY 0.02131 0.93142 28 1PZ -0.00207 -0.01391 0.98876 29 11 H 1S -0.04749 0.05114 -0.01115 0.87195 30 12 H 1S -0.01302 -0.06048 -0.03368 -0.02740 0.87205 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86983 2 2 H 1S 0.00000 0.86983 3 3 C 1S 0.00000 0.00000 1.21730 4 1PX 0.00000 0.00000 0.00000 0.98252 5 1PY 0.00000 0.00000 0.00000 0.00000 0.92986 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.99779 7 4 C 1S 0.00000 1.21660 8 1PX 0.00000 0.00000 0.97097 9 1PY 0.00000 0.00000 0.00000 0.96819 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97370 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.21643 12 1PX 0.00000 0.94381 13 1PY 0.00000 0.00000 0.98221 14 1PZ 0.00000 0.00000 0.00000 0.98680 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21643 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.94526 17 1PY 0.00000 0.98323 18 1PZ 0.00000 0.00000 0.98433 19 7 H 1S 0.00000 0.00000 0.00000 0.87205 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.21660 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.97165 22 1PY 0.00000 0.96760 23 1PZ 0.00000 0.00000 0.97361 24 9 H 1S 0.00000 0.00000 0.00000 0.87195 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21730 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.98998 27 1PY 0.00000 0.93142 28 1PZ 0.00000 0.00000 0.98876 29 11 H 1S 0.00000 0.00000 0.00000 0.87195 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87205 Gross orbital populations: 1 1 1 H 1S 0.86983 2 2 H 1S 0.86983 3 3 C 1S 1.21730 4 1PX 0.98252 5 1PY 0.92986 6 1PZ 0.99779 7 4 C 1S 1.21660 8 1PX 0.97097 9 1PY 0.96819 10 1PZ 0.97370 11 5 C 1S 1.21643 12 1PX 0.94381 13 1PY 0.98221 14 1PZ 0.98680 15 6 C 1S 1.21643 16 1PX 0.94526 17 1PY 0.98323 18 1PZ 0.98433 19 7 H 1S 0.87205 20 8 C 1S 1.21660 21 1PX 0.97165 22 1PY 0.96760 23 1PZ 0.97361 24 9 H 1S 0.87195 25 10 C 1S 1.21730 26 1PX 0.98998 27 1PY 0.93142 28 1PZ 0.98876 29 11 H 1S 0.87195 30 12 H 1S 0.87205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869833 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129245 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129245 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129462 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871948 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127465 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871948 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872047 Mulliken atomic charges: 1 1 H 0.130167 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.130166 29 H 0.000000 30 H 0.000000 31 C -0.127466 32 C -0.129461 33 C -0.129245 34 C -0.129245 35 H 0.127954 36 C -0.129462 37 H 0.128052 38 C -0.127465 39 H 0.128052 40 H 0.127953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.002700 32 C -0.001507 33 C -0.001193 34 C -0.001193 35 H 0.000000 36 C -0.001508 37 H 0.000000 38 C 0.002701 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0992 Y= 0.0597 Z= -0.1555 Tot= 0.1938 N-N= 1.197453685601D+02 E-N=-1.690006875284D+02 KE=-4.958735719970D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.438227 -2.506326 2 O -1.157287 -2.183623 3 O -1.156417 -2.182575 4 O -0.854989 -1.820149 5 O -0.849968 -1.816767 6 O -0.660383 -1.425057 7 O -0.601828 -1.314457 8 O -0.565916 -1.660980 9 O -0.524215 -1.303554 10 O -0.522907 -1.302837 11 O -0.491149 -1.653035 12 O -0.441530 -1.253727 13 O -0.438175 -1.243594 14 O -0.355734 -1.564310 15 O -0.353403 -1.562689 16 V 0.017450 -1.443729 17 V 0.019721 -1.442950 18 V 0.106701 -1.392978 19 V 0.150473 -0.953402 20 V 0.151777 -0.973208 21 V 0.153528 -0.969059 22 V 0.160350 -0.733799 23 V 0.170047 -1.220919 24 V 0.170097 -1.226005 25 V 0.189935 -0.980028 26 V 0.190540 -0.972445 27 V 0.205876 -1.151052 28 V 0.207331 -1.153765 29 V 0.208834 -1.307925 30 V 0.225371 -1.183661 Total kinetic energy from orbitals=-4.958735719970D+01 Leave Link 601 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90144283D-02 2.34821280D-02-6.11774443D-02 Cartesian Forces: Max 0.027883299 RMS 0.007172632 Leave Link 716 at Thu Nov 12 11:28:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.039218019520 ONIOM: gridpoint 2 method: high system: model energy: -230.593515342634 ONIOM: gridpoint 3 method: low system: real energy: -0.049880009324 ONIOM: extrapolated energy = -230.682613371479 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.05042504D-02 1.22868329D-02-3.21937532D-02 ONIOM: Dipole moment (Debye): X= 0.0521 Y= 0.0312 Z= -0.0818 Tot= 0.1019 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 11:28:46 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.05042504D-02 1.22868329D-02-3.21937532D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530880 0.000591517 -0.000669898 2 1 -0.000000199 0.000000279 -0.000000831 3 1 0.000002041 -0.000000340 -0.000001846 4 6 -0.000004715 -0.000000311 0.000003045 5 1 -0.000000242 -0.000001448 0.000000859 6 1 0.000001192 0.000000318 0.000002633 7 6 0.000002031 -0.000002866 0.000001104 8 1 0.000000392 0.000000091 -0.000000892 9 1 0.000000218 -0.000001133 0.000000393 10 6 0.000002703 -0.000000395 -0.000003778 11 1 0.000000811 0.000001322 0.000002281 12 1 0.000000394 0.000000261 0.000001732 13 6 -0.000001390 0.000001152 -0.000001113 14 1 0.000000329 -0.000000731 0.000000906 15 1 -0.000000405 -0.000000542 0.000000771 16 6 -0.000003226 0.000002817 0.000001450 17 1 0.000001098 -0.000000436 -0.000002153 18 1 0.000001068 -0.000001868 -0.000000928 19 6 0.000000125 -0.000000769 0.000006010 20 1 0.000000650 -0.000001869 -0.000000502 21 1 -0.000000227 -0.000000072 0.000002154 22 6 0.000002514 -0.000001354 -0.000000856 23 1 0.000000067 -0.000000526 -0.000000810 24 1 0.000000050 -0.000001930 -0.000000627 25 6 -0.000003757 0.000003657 -0.000003813 26 1 0.000000852 -0.000000464 -0.000001064 27 1 0.000000521 -0.000000687 -0.000000899 28 6 0.000000831 0.000331790 -0.001744478 29 1 -0.000001649 0.000000373 0.000000511 30 1 -0.000000835 0.000002351 0.000001005 31 6 0.031879442 0.005761669 0.019769720 32 6 0.023709160 -0.028305687 0.007091041 33 6 0.006014264 0.032620315 0.017753178 34 6 -0.007159578 -0.033307419 -0.015960925 35 1 -0.000753756 0.000740955 0.000028836 36 6 -0.026035899 0.026905534 -0.003438138 37 1 -0.000212386 -0.000976477 -0.000317175 38 6 -0.029596167 -0.004386834 -0.023344970 39 1 0.000054942 0.000882177 0.000564147 40 1 0.000567858 -0.000852420 0.000263921 ------------------------------------------------------------------- Cartesian Forces: Max 0.033307419 RMS 0.008440614 Leave Link 716 at Thu Nov 12 11:28:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036722978 RMS 0.005824531 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00518 0.00525 0.00541 0.00566 0.00663 Eigenvalues --- 0.00869 0.01089 0.01105 0.01763 0.01876 Eigenvalues --- 0.01922 0.01956 0.02092 0.02092 0.02115 Eigenvalues --- 0.02121 0.02163 0.02818 0.03445 0.03518 Eigenvalues --- 0.03637 0.03702 0.03732 0.03890 0.04528 Eigenvalues --- 0.04745 0.04813 0.04857 0.04906 0.04965 Eigenvalues --- 0.04976 0.04986 0.05156 0.05380 0.06277 Eigenvalues --- 0.06453 0.06787 0.07109 0.08231 0.08232 Eigenvalues --- 0.08283 0.08284 0.08436 0.08458 0.08459 Eigenvalues --- 0.08578 0.08584 0.09438 0.09522 0.09569 Eigenvalues --- 0.12120 0.12159 0.12201 0.12252 0.12317 Eigenvalues --- 0.12485 0.12837 0.13711 0.15010 0.15976 Eigenvalues --- 0.15977 0.15989 0.15992 0.20048 0.21905 Eigenvalues --- 0.21924 0.21931 0.21961 0.21977 0.22916 Eigenvalues --- 0.23794 0.23974 0.24095 0.29716 0.29866 Eigenvalues --- 0.29974 0.30348 0.30400 0.30577 0.30640 Eigenvalues --- 0.30665 0.30764 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34710 0.35290 0.36481 Eigenvalues --- 0.36481 0.36489 0.36489 0.41079 0.41449 Eigenvalues --- 0.44727 0.45033 0.45714 0.463291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 33.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03071743 RMS(Int)= 0.00026900 Iteration 2 RMS(Cart)= 0.00039566 RMS(Int)= 0.00004482 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12543 0.00000 0.00000 -0.00001 -0.00001 2.12542 R3 2.87796 -0.00036 0.00000 0.00027 0.00028 2.87825 R4 2.78500 -0.00212 0.00000 -0.00143 -0.00137 2.78364 R5 2.12064 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 -0.00001 -0.00001 2.12123 R7 2.86953 0.00050 0.00000 -0.00040 -0.00043 2.86910 R8 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 R9 2.11955 0.00000 0.00000 0.00000 0.00000 2.11954 R10 2.86453 0.00114 0.00000 -0.00064 -0.00070 2.86383 R11 2.12534 0.00000 0.00000 0.00001 0.00001 2.12535 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86552 0.00060 0.00000 -0.00050 -0.00053 2.86500 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12004 0.00000 0.00000 0.00000 0.00000 2.12005 R16 2.87073 0.00134 0.00000 -0.00085 -0.00092 2.86982 R17 2.11926 0.00000 0.00000 0.00001 0.00001 2.11927 R18 2.12005 0.00000 0.00000 -0.00001 -0.00001 2.12005 R19 2.86549 0.00060 0.00000 -0.00048 -0.00051 2.86498 R20 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86453 0.00113 0.00000 -0.00066 -0.00072 2.86381 R23 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R24 2.12103 0.00000 0.00000 -0.00001 -0.00001 2.12103 R25 2.86953 0.00049 0.00000 -0.00043 -0.00046 2.86908 R26 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87796 -0.00035 0.00000 0.00031 0.00032 2.87829 R29 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R30 2.12402 0.00000 0.00000 0.00001 0.00001 2.12403 R31 2.78501 -0.00212 0.00000 -0.00145 -0.00138 2.78363 R32 2.65133 0.03591 0.00000 0.08059 0.08061 2.73194 R33 2.65047 0.03607 0.00000 0.08062 0.08064 2.73110 R34 2.63498 0.03672 0.00000 0.08060 0.08063 2.71561 R35 2.03323 -0.00104 0.00000 -0.00286 -0.00286 2.03037 R36 2.63497 0.03672 0.00000 0.08060 0.08063 2.71561 R37 2.03335 -0.00104 0.00000 -0.00285 -0.00285 2.03051 R38 2.65047 0.03607 0.00000 0.08062 0.08063 2.73110 R39 2.03335 -0.00104 0.00000 -0.00285 -0.00285 2.03051 R40 2.65133 0.03591 0.00000 0.08060 0.08062 2.73195 R41 2.03324 -0.00104 0.00000 -0.00286 -0.00286 2.03038 A1 1.86710 -0.00031 0.00000 -0.00110 -0.00109 1.86601 A2 1.89918 0.00085 0.00000 -0.00048 -0.00054 1.89864 A3 1.92194 0.00039 0.00000 0.00003 0.00001 1.92195 A4 1.89130 0.00050 0.00000 -0.00257 -0.00258 1.88873 A5 1.91282 0.00104 0.00000 -0.00300 -0.00306 1.90975 A6 1.96849 -0.00238 0.00000 0.00671 0.00682 1.97532 A7 1.90266 0.00012 0.00000 0.00127 0.00127 1.90393 A8 1.88035 -0.00023 0.00000 -0.00277 -0.00274 1.87761 A9 1.98815 0.00018 0.00000 0.00325 0.00320 1.99135 A10 1.87048 0.00003 0.00000 -0.00058 -0.00058 1.86989 A11 1.91379 -0.00038 0.00000 0.00130 0.00133 1.91513 A12 1.90461 0.00028 0.00000 -0.00277 -0.00278 1.90183 A13 1.91096 0.00003 0.00000 0.00117 0.00115 1.91211 A14 1.91028 -0.00039 0.00000 -0.00154 -0.00153 1.90875 A15 1.95353 0.00060 0.00000 0.00085 0.00086 1.95439 A16 1.87089 0.00009 0.00000 -0.00016 -0.00016 1.87073 A17 1.91201 -0.00002 0.00000 0.00146 0.00144 1.91345 A18 1.90431 -0.00034 0.00000 -0.00183 -0.00183 1.90248 A19 1.89575 0.00045 0.00000 0.00093 0.00092 1.89666 A20 1.91029 -0.00041 0.00000 -0.00033 -0.00031 1.90999 A21 1.97079 -0.00006 0.00000 -0.00129 -0.00132 1.96947 A22 1.86551 -0.00001 0.00000 0.00021 0.00020 1.86572 A23 1.90950 0.00022 0.00000 0.00112 0.00112 1.91061 A24 1.90902 -0.00018 0.00000 -0.00054 -0.00052 1.90850 A25 1.90892 -0.00122 0.00000 0.00021 0.00027 1.90919 A26 1.92339 -0.00082 0.00000 -0.00003 0.00001 1.92339 A27 1.94731 0.00346 0.00000 -0.00041 -0.00057 1.94674 A28 1.86691 0.00054 0.00000 0.00007 0.00004 1.86695 A29 1.90845 -0.00146 0.00000 -0.00006 0.00001 1.90846 A30 1.90707 -0.00062 0.00000 0.00023 0.00026 1.90733 A31 1.90850 -0.00146 0.00000 -0.00006 0.00001 1.90850 A32 1.90710 -0.00063 0.00000 0.00022 0.00025 1.90735 A33 1.94725 0.00346 0.00000 -0.00038 -0.00054 1.94671 A34 1.86692 0.00054 0.00000 0.00007 0.00004 1.86696 A35 1.90893 -0.00123 0.00000 0.00020 0.00026 1.90919 A36 1.92335 -0.00082 0.00000 -0.00003 0.00000 1.92336 A37 1.90946 0.00022 0.00000 0.00115 0.00115 1.91061 A38 1.90900 -0.00018 0.00000 -0.00055 -0.00053 1.90848 A39 1.97075 -0.00007 0.00000 -0.00129 -0.00132 1.96942 A40 1.86553 -0.00001 0.00000 0.00021 0.00020 1.86573 A41 1.89577 0.00045 0.00000 0.00093 0.00091 1.89668 A42 1.91034 -0.00041 0.00000 -0.00035 -0.00032 1.91002 A43 1.90432 -0.00033 0.00000 -0.00184 -0.00183 1.90249 A44 1.91201 -0.00002 0.00000 0.00146 0.00145 1.91346 A45 1.95357 0.00058 0.00000 0.00080 0.00081 1.95438 A46 1.87087 0.00009 0.00000 -0.00013 -0.00013 1.87074 A47 1.91025 -0.00038 0.00000 -0.00154 -0.00153 1.90872 A48 1.91097 0.00003 0.00000 0.00118 0.00117 1.91213 A49 1.91379 -0.00039 0.00000 0.00124 0.00126 1.91506 A50 1.90461 0.00027 0.00000 -0.00277 -0.00278 1.90183 A51 1.98812 0.00020 0.00000 0.00334 0.00330 1.99142 A52 1.87053 0.00003 0.00000 -0.00060 -0.00061 1.86992 A53 1.90264 0.00011 0.00000 0.00125 0.00124 1.90388 A54 1.88036 -0.00023 0.00000 -0.00275 -0.00272 1.87764 A55 1.89129 0.00050 0.00000 -0.00263 -0.00264 1.88866 A56 1.89921 0.00086 0.00000 -0.00040 -0.00047 1.89874 A57 1.96838 -0.00238 0.00000 0.00674 0.00685 1.97523 A58 1.86712 -0.00031 0.00000 -0.00111 -0.00110 1.86602 A59 1.91287 0.00104 0.00000 -0.00304 -0.00310 1.90977 A60 1.92197 0.00039 0.00000 0.00003 0.00001 1.92198 A61 2.10081 -0.00024 0.00000 0.00095 0.00104 2.10184 A62 2.10171 -0.00044 0.00000 0.00073 0.00083 2.10255 A63 2.07909 0.00065 0.00000 -0.00164 -0.00183 2.07727 A64 2.10121 -0.00045 0.00000 -0.00037 -0.00056 2.10065 A65 2.08997 0.00021 0.00000 -0.00038 -0.00039 2.08958 A66 2.09081 0.00018 0.00000 -0.00025 -0.00027 2.09054 A67 2.10087 -0.00028 0.00000 -0.00005 -0.00021 2.10066 A68 2.09358 0.00012 0.00000 -0.00030 -0.00026 2.09331 A69 2.08805 0.00012 0.00000 -0.00010 -0.00005 2.08800 A70 2.10087 -0.00028 0.00000 -0.00005 -0.00021 2.10066 A71 2.08805 0.00012 0.00000 -0.00010 -0.00006 2.08799 A72 2.09358 0.00012 0.00000 -0.00031 -0.00026 2.09332 A73 2.10122 -0.00045 0.00000 -0.00037 -0.00056 2.10065 A74 2.09080 0.00018 0.00000 -0.00026 -0.00027 2.09053 A75 2.08997 0.00021 0.00000 -0.00037 -0.00039 2.08958 A76 2.10173 -0.00044 0.00000 0.00070 0.00080 2.10253 A77 2.10080 -0.00024 0.00000 0.00099 0.00107 2.10188 A78 2.07909 0.00064 0.00000 -0.00164 -0.00183 2.07726 D1 2.96874 0.00011 0.00000 0.00874 0.00874 2.97748 D2 0.94451 0.00014 0.00000 0.01025 0.01024 0.95476 D3 -1.17093 -0.00017 0.00000 0.01364 0.01367 -1.15726 D4 0.94443 -0.00026 0.00000 0.01169 0.01171 0.95614 D5 -1.07980 -0.00023 0.00000 0.01320 0.01321 -1.06658 D6 3.08794 -0.00054 0.00000 0.01660 0.01664 3.10458 D7 -1.17644 -0.00038 0.00000 0.01294 0.01297 -1.16347 D8 3.08252 -0.00035 0.00000 0.01445 0.01447 3.09699 D9 0.96708 -0.00066 0.00000 0.01785 0.01790 0.98497 D10 0.17918 -0.00006 0.00000 -0.00050 -0.00048 0.17870 D11 -3.02295 -0.00081 0.00000 0.00024 0.00029 -3.02266 D12 2.22853 0.00042 0.00000 -0.00363 -0.00362 2.22490 D13 -0.97360 -0.00033 0.00000 -0.00288 -0.00286 -0.97646 D14 -1.94603 0.00020 0.00000 -0.00455 -0.00453 -1.95055 D15 1.13503 -0.00055 0.00000 -0.00380 -0.00376 1.13128 D16 0.42418 0.00004 0.00000 -0.01308 -0.01308 0.41110 D17 2.47021 -0.00005 0.00000 -0.01349 -0.01349 2.45672 D18 -1.69949 -0.00035 0.00000 -0.01629 -0.01628 -1.71577 D19 2.56160 0.00004 0.00000 -0.00815 -0.00815 2.55345 D20 -1.67556 -0.00006 0.00000 -0.00856 -0.00856 -1.68412 D21 0.43792 -0.00035 0.00000 -0.01137 -0.01135 0.42658 D22 -1.67771 0.00001 0.00000 -0.00970 -0.00970 -1.68741 D23 0.36832 -0.00008 0.00000 -0.01011 -0.01011 0.35821 D24 2.48180 -0.00038 0.00000 -0.01292 -0.01290 2.46891 D25 0.88432 0.00024 0.00000 0.00753 0.00751 0.89184 D26 -1.14658 0.00023 0.00000 0.00694 0.00692 -1.13966 D27 3.00559 0.00079 0.00000 0.00876 0.00871 3.01430 D28 -1.23875 -0.00018 0.00000 0.00448 0.00448 -1.23427 D29 3.01353 -0.00019 0.00000 0.00389 0.00390 3.01742 D30 0.88251 0.00037 0.00000 0.00571 0.00568 0.88820 D31 3.00125 -0.00009 0.00000 0.00489 0.00490 3.00616 D32 0.97035 -0.00010 0.00000 0.00431 0.00431 0.97466 D33 -1.16067 0.00046 0.00000 0.00613 0.00610 -1.15456 D34 1.55164 -0.00085 0.00000 -0.00309 -0.00305 1.54859 D35 -0.49600 -0.00030 0.00000 -0.00328 -0.00327 -0.49927 D36 -2.61784 -0.00127 0.00000 -0.00328 -0.00322 -2.62106 D37 -2.61807 -0.00017 0.00000 -0.00197 -0.00197 -2.62004 D38 1.61748 0.00039 0.00000 -0.00217 -0.00219 1.61529 D39 -0.50436 -0.00059 0.00000 -0.00217 -0.00214 -0.50650 D40 -0.58009 -0.00016 0.00000 -0.00139 -0.00139 -0.58148 D41 -2.62773 0.00039 0.00000 -0.00159 -0.00161 -2.62934 D42 1.53361 -0.00058 0.00000 -0.00159 -0.00156 1.53206 D43 -2.74565 0.00063 0.00000 -0.00232 -0.00236 -2.74800 D44 -0.70764 0.00009 0.00000 -0.00215 -0.00216 -0.70980 D45 1.42356 0.00091 0.00000 -0.00229 -0.00234 1.42121 D46 -0.63167 0.00035 0.00000 -0.00236 -0.00238 -0.63404 D47 1.40634 -0.00019 0.00000 -0.00219 -0.00218 1.40415 D48 -2.74565 0.00063 0.00000 -0.00233 -0.00236 -2.74802 D49 1.40628 -0.00019 0.00000 -0.00218 -0.00217 1.40411 D50 -2.83890 -0.00073 0.00000 -0.00201 -0.00197 -2.84088 D51 -0.70771 0.00009 0.00000 -0.00214 -0.00215 -0.70986 D52 -0.50643 -0.00059 0.00000 -0.00198 -0.00195 -0.50839 D53 1.53154 -0.00058 0.00000 -0.00138 -0.00135 1.53018 D54 -2.61989 -0.00127 0.00000 -0.00311 -0.00305 -2.62294 D55 -2.62016 -0.00017 0.00000 -0.00180 -0.00179 -2.62196 D56 -0.58220 -0.00016 0.00000 -0.00120 -0.00119 -0.58339 D57 1.54956 -0.00085 0.00000 -0.00293 -0.00288 1.54668 D58 1.61538 0.00039 0.00000 -0.00198 -0.00200 1.61337 D59 -2.62984 0.00040 0.00000 -0.00138 -0.00140 -2.63124 D60 -0.49809 -0.00030 0.00000 -0.00311 -0.00309 -0.50118 D61 -1.16030 0.00046 0.00000 0.00628 0.00625 -1.15405 D62 0.88286 0.00037 0.00000 0.00590 0.00587 0.88873 D63 3.00596 0.00079 0.00000 0.00894 0.00890 3.01486 D64 3.00166 -0.00009 0.00000 0.00501 0.00502 3.00669 D65 -1.23835 -0.00018 0.00000 0.00463 0.00464 -1.23372 D66 0.88475 0.00024 0.00000 0.00768 0.00767 0.89241 D67 0.97070 -0.00010 0.00000 0.00444 0.00444 0.97514 D68 3.01387 -0.00019 0.00000 0.00406 0.00406 3.01793 D69 -1.14622 0.00023 0.00000 0.00710 0.00709 -1.13913 D70 0.43884 -0.00035 0.00000 -0.01129 -0.01127 0.42757 D71 2.48278 -0.00038 0.00000 -0.01292 -0.01289 2.46989 D72 -1.69853 -0.00034 0.00000 -0.01620 -0.01619 -1.71471 D73 -1.67465 -0.00006 0.00000 -0.00845 -0.00845 -1.68310 D74 0.36929 -0.00008 0.00000 -0.01008 -0.01007 0.35922 D75 2.47117 -0.00005 0.00000 -0.01336 -0.01337 2.45780 D76 2.56254 0.00004 0.00000 -0.00809 -0.00808 2.55446 D77 -1.67670 0.00001 0.00000 -0.00971 -0.00970 -1.68641 D78 0.42517 0.00004 0.00000 -0.01300 -0.01300 0.41217 D79 3.08833 -0.00054 0.00000 0.01626 0.01630 3.10463 D80 -1.17052 -0.00018 0.00000 0.01331 0.01333 -1.15719 D81 0.96747 -0.00066 0.00000 0.01758 0.01763 0.98510 D82 0.94484 -0.00026 0.00000 0.01140 0.01141 0.95626 D83 2.96918 0.00011 0.00000 0.00844 0.00844 2.97763 D84 -1.17601 -0.00038 0.00000 0.01271 0.01274 -1.16327 D85 -1.07943 -0.00023 0.00000 0.01294 0.01295 -1.06648 D86 0.94491 0.00014 0.00000 0.00999 0.00998 0.95488 D87 3.08290 -0.00035 0.00000 0.01426 0.01428 3.09717 D88 1.13651 -0.00056 0.00000 -0.00443 -0.00439 1.13212 D89 -1.94437 0.00019 0.00000 -0.00516 -0.00514 -1.94951 D90 -0.97208 -0.00034 0.00000 -0.00343 -0.00341 -0.97549 D91 2.23023 0.00041 0.00000 -0.00416 -0.00416 2.22607 D92 -3.02150 -0.00082 0.00000 -0.00027 -0.00023 -3.02173 D93 0.18080 -0.00007 0.00000 -0.00100 -0.00098 0.17983 D94 -3.00869 0.00229 0.00000 0.03736 0.03730 -2.97139 D95 0.08031 0.00105 0.00000 0.01515 0.01512 0.09543 D96 0.07297 0.00151 0.00000 0.03816 0.03812 0.11110 D97 -3.12121 0.00027 0.00000 0.01595 0.01595 -3.10527 D98 3.02043 -0.00202 0.00000 -0.02935 -0.02930 2.99112 D99 -0.08109 -0.00109 0.00000 -0.01624 -0.01621 -0.09730 D100 -0.06120 -0.00125 0.00000 -0.03016 -0.03014 -0.09134 D101 3.12047 -0.00031 0.00000 -0.01705 -0.01704 3.10342 D102 -0.01176 -0.00027 0.00000 -0.00802 -0.00801 -0.01976 D103 3.08998 -0.00120 0.00000 -0.02116 -0.02112 3.06885 D104 -3.10073 0.00098 0.00000 0.01421 0.01419 -3.08655 D105 0.00100 0.00004 0.00000 0.00107 0.00107 0.00207 D106 -0.01182 -0.00027 0.00000 -0.00802 -0.00801 -0.01982 D107 -3.10069 0.00097 0.00000 0.01413 0.01411 -3.08659 D108 3.08983 -0.00120 0.00000 -0.02110 -0.02107 3.06876 D109 0.00095 0.00004 0.00000 0.00105 0.00105 0.00200 D110 3.02055 -0.00202 0.00000 -0.02933 -0.02928 2.99127 D111 -0.06126 -0.00125 0.00000 -0.03016 -0.03014 -0.09140 D112 -0.08106 -0.00108 0.00000 -0.01616 -0.01613 -0.09719 D113 3.12032 -0.00031 0.00000 -0.01699 -0.01699 3.10333 D114 -3.00881 0.00229 0.00000 0.03734 0.03728 -2.97153 D115 0.07303 0.00151 0.00000 0.03816 0.03813 0.11116 D116 0.08009 0.00105 0.00000 0.01521 0.01518 0.09527 D117 -3.12125 0.00027 0.00000 0.01603 0.01603 -3.10523 Item Value Threshold Converged? Maximum Force 0.036723 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.108302 0.001800 NO RMS Displacement 0.030618 0.001200 NO Predicted change in Energy=-9.072569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 11:28:47 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-3-1-7\Force\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09 \12-Nov-2009\0\\#p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read geo m=check force nosymm pop=full\\oniom calc of bchdt at fc nroot2\\0,1\C ,-0.4041290203,1.5441009262,1.750835311\H,-0.4901660128,0.4726811385,1 .4221894911\H,-1.3760098568,1.8140348637,2.2484316137\C,-0.2352357492, 2.423646909,0.5190644334\H,-0.3308434208,3.4998353273,0.8223664809\H,- 1.0844009005,2.1996989289,-0.1800734446\C,1.0793023978,2.2138205211,-0 .2115341278\H,1.4710474155,1.1856580396,0.0102711036\H,0.9048309949,2. 2705820164,-1.318041508\C,2.116367,3.247366814,0.1809748945\H,2.177412 4659,3.2865048894,1.3033150129\H,1.7818359136,4.2614598838,-0.16271844 42\C,3.4902310335,2.9510545427,-0.388300823\H,3.5841295887,3.426076275 4,-1.3998538517\H,3.6198622105,1.8460254686,-0.532245493\C,4.593909244 9,3.4715784927,0.5165176913\H,5.5291901309,3.6180055678,-0.084727667\H ,4.3009336523,4.4779543999,0.9165138793\C,4.8751411769,2.5155111935,1. 6593931634\H,3.9370701649,1.9487733172,1.9118867011\H,5.6354250659,1.7 581565656,1.3325857744\C,5.3673155102,3.2181162332,2.9091503347\H,6.37 64300885,3.6638268754,2.7065342475\H,4.6751294977,4.0649509312,3.16121 13549\C,5.4611930233,2.2711310649,4.092461226\H,5.5972170377,1.2197290 623,3.7245559764\H,6.3692316657,2.5299388021,4.6995031855\C,4.25392722 32,2.32009369,5.0195497203\H,4.3946108475,1.5483838654,5.8255727621\H, 4.2265430571,3.3229014346,5.5264628632\C,2.9831531156,2.0732216257,4.3 151579516\C,2.7282002265,0.8243601032,3.7287955198\C,2.045365418,3.104 5261869,4.1597300737\C,1.6011809766,0.6373156776,2.9293511964\H,3.4317 458258,0.0205543263,3.8575099798\C,0.911116335,2.9131259664,3.37162635 21\H,2.2180976236,4.0616161131,4.6200867984\C,0.7018493617,1.691764005 9,2.7136314775\H,1.442517999,-0.3113126767,2.4469438709\H,0.2170156716 ,3.7226166314,3.228099918\\Version=EM64L-GDVRevH.01\HF=0.039218\RMSD=1 .509e-09\RMSF=8.441e-03\Dipole=0.0205043,0.0122868,-0.0321938\Quadrupo le=0.7402175,1.4561848,-2.1964023,-0.5704011,2.0818468,1.162257\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian DV at Thu Nov 12 11:28:47 2009.