Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3112576.cx1/Gau-16085.inp -scrdir=/tmp/pbs.3112576.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 16086. 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 10-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/cas631gd_full_mo_2 %mem=800mb ---------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) CAS(6,6)/6-31G(d) guess=(read,alter) geom=check pop=full nosymm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=6,18=6/1,5; 5/5=2,17=1000000,32=2,38=1/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 10 14:17:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- 631gd starting orbital calc of bchdt Point 2 -- high level on model sy stem. ---------------------------------------------------------------------- Z-Matrix taken from the checkpoint file: /work/lmt09/bchdt/cas631gd_full_mo_2.chk Charge = 0 Multiplicity = 1 H,0,0.2438575857,1.1235322082,1.6256076233 Bq,0,0.365994,0.235394,0.711838 Bq,0,-0.935727,0.660481,1.789731 Bq,0,-0.323129,2.285691,0.484179 Bq,0,-0.70253,3.047859,1.132295 Bq,0,-1.048587,2.060305,-0.269354 Bq,0,0.983896,2.798525,-0.203538 Bq,0,1.332005,2.051805,-0.886275 Bq,0,0.772907,3.702462,-0.735781 Bq,0,2.093084,3.060075,0.850709 Bq,0,2.278899,2.141164,1.366436 Bq,0,1.774786,3.806383,1.548284 Bq,0,3.415381,3.524574,0.15893 Bq,0,3.295725,4.491963,-0.282365 Bq,0,3.670954,2.817601,-0.602497 Bq,0,4.543434,3.528876,1.220662 Bq,0,5.495493,3.727181,0.774388 Bq,0,4.367924,4.260174,1.981779 Bq,0,4.456281,2.127451,1.796023 Bq,0,3.479403,2.046995,2.225133 Bq,0,4.574031,1.434144,0.989574 Bq,0,5.463634,1.714145,2.88783 Bq,0,5.108574,0.758074,3.211499 Bq,0,6.456876,1.631187,2.498615 Bq,0,5.526159,2.646486,4.124035 Bq,0,5.836259,2.016484,4.931399 Bq,0,6.221698,3.449776,3.998138 H,0,3.8524853548,3.0918189429,4.2620016083 Bq,0,4.114326,3.568051,5.434101 Bq,0,4.123134,4.212585,3.804036 C,0,3.003688,2.488547,3.914278 C,0,2.97279,1.096362,3.761867 C,0,1.918003,3.272905,3.546773 C,0,1.938222,0.548655,2.96464 H,0,3.717611,0.472056,4.20951 C,0,0.91001,2.742444,2.788282 H,0,1.880394,4.30175,3.83826 C,0,0.975169,1.418853,2.399498 H,0,1.893799,-0.504464,2.780608 H,0,0.086018,3.353573,2.48421 Recover connectivity data from disk. NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. 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= -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 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= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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 Tue Nov 10 14:17:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.243858 1.123532 1.625608 2 0 1 0.365994 0.235394 0.711838 3 0 1 -0.935727 0.660481 1.789731 4 0 1 -0.323129 2.285691 0.484179 5 0 1 -0.702530 3.047859 1.132295 6 0 1 -1.048587 2.060305 -0.269354 7 0 1 0.983896 2.798525 -0.203538 8 0 1 1.332005 2.051805 -0.886275 9 0 1 0.772907 3.702462 -0.735781 10 0 1 2.093084 3.060075 0.850709 11 0 1 2.278899 2.141164 1.366436 12 0 1 1.774786 3.806383 1.548284 13 0 1 3.415381 3.524574 0.158930 14 0 1 3.295725 4.491963 -0.282365 15 0 1 3.670954 2.817601 -0.602497 16 0 1 4.543434 3.528876 1.220662 17 0 1 5.495493 3.727181 0.774388 18 0 1 4.367924 4.260174 1.981779 19 0 1 4.456281 2.127451 1.796023 20 0 1 3.479403 2.046995 2.225133 21 0 1 4.574031 1.434144 0.989574 22 0 1 5.463634 1.714145 2.887830 23 0 1 5.108574 0.758074 3.211499 24 0 1 6.456876 1.631187 2.498615 25 0 1 5.526159 2.646486 4.124035 26 0 1 5.836259 2.016484 4.931399 27 0 1 6.221698 3.449776 3.998138 28 1 0 3.852485 3.091819 4.262002 29 0 1 4.114326 3.568051 5.434101 30 0 1 4.123134 4.212585 3.804036 31 6 0 3.003688 2.488547 3.914278 32 6 0 2.972790 1.096362 3.761867 33 6 0 1.918003 3.272905 3.546773 34 6 0 1.938222 0.548655 2.964640 35 1 0 3.717611 0.472056 4.209510 36 6 0 0.910010 2.742444 2.788282 37 1 0 1.880394 4.301750 3.838260 38 6 0 0.975169 1.418853 2.399498 39 1 0 1.893799 -0.504464 2.780608 40 1 0 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 Bq 1.280110 0.000000 3 Bq 1.277800 1.742708 0.000000 4 Bq 1.724803 2.174957 2.172798 0.000000 5 Bq 2.200464 3.037842 2.487203 1.070000 0.000000 6 Bq 2.477667 2.508800 2.492404 1.070000 1.749182 7 Bq 2.588249 2.790942 3.497042 1.563415 2.165791 8 Bq 2.890555 2.605090 3.773513 2.161554 3.034152 9 Bq 3.536514 3.779119 4.307121 2.167219 2.468831 10 Bq 2.787527 3.313751 3.976620 2.563611 2.809786 11 Bq 2.290008 2.778428 3.564466 2.751330 3.125034 12 Bq 3.089888 3.928906 4.159552 2.801084 2.624024 13 Bq 4.239659 4.519201 5.458450 3.951845 4.258155 14 Bq 4.929562 5.262142 6.072810 4.307126 4.480261 15 Bq 4.424851 4.395228 5.621159 4.173307 4.710614 16 Bq 4.943280 5.343868 6.210695 5.076549 5.268712 17 Bq 5.923110 6.205502 7.196955 6.001540 6.245404 18 Bq 5.193583 5.816102 6.412752 5.305409 5.282124 19 Bq 4.333752 4.635276 5.588004 4.958703 5.282141 20 Bq 3.417743 3.907080 4.648158 4.188931 4.436732 21 Bq 4.387644 4.384258 5.621053 4.996272 5.519650 22 Bq 5.402601 5.736513 6.577830 6.292124 6.548456 23 Bq 5.129725 5.386424 6.210034 6.267000 6.582943 24 Bq 6.294557 6.499204 7.489684 7.103154 7.425017 25 Bq 6.038562 6.639560 7.151864 6.898760 6.921573 26 Bq 6.557482 7.134478 7.587399 7.601862 7.632345 27 Bq 6.839217 7.444548 7.992869 7.519160 7.504634 28 H 4.883331 5.737460 5.911895 5.688369 5.526768 29 Bq 5.954899 6.888858 6.873022 6.770316 6.479061 30 Bq 5.416326 6.284571 6.501303 5.873979 5.637537 31 C 3.836397 4.721202 4.834720 4.782723 4.667795 32 C 3.465749 4.103575 4.399525 4.798002 4.922496 33 C 3.333683 4.435320 4.249204 3.921319 3.570370 34 C 2.234807 2.764986 3.106847 3.779377 4.071496 35 H 4.378120 4.850057 5.248275 5.787482 5.970064 36 C 2.101534 3.300435 2.956082 2.652950 2.331492 37 H 4.204182 5.348193 5.038437 4.491087 3.945375 38 C 1.104960 2.149387 2.144404 2.470917 2.659725 39 H 2.589731 2.676077 3.216388 4.239495 4.698602 40 H 2.394826 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 Bq 0.000000 7 Bq 2.163397 0.000000 8 Bq 2.459244 1.070000 0.000000 9 Bq 2.496412 1.070000 1.749259 0.000000 10 Bq 3.481979 1.552464 2.147781 2.161592 0.000000 11 Bq 3.708707 2.138685 2.445261 3.020758 1.070000 12 Bq 3.784710 2.170291 3.033427 2.496300 1.070000 13 Bq 4.717470 2.563328 2.757165 2.795500 1.562942 14 Bq 4.978572 2.866793 3.189871 2.682072 2.186437 15 Bq 4.791508 2.716581 2.477429 3.033055 2.158767 16 Bq 5.970557 3.902828 4.115118 4.251432 2.522073 17 Bq 6.833217 4.708848 4.785323 4.958230 3.468031 18 Bq 6.264632 4.285286 4.724345 4.540960 2.809707 19 Bq 5.879954 4.062763 4.118440 4.738980 2.710739 20 Bq 5.169655 3.562414 3.780503 4.339666 2.199376 21 Bq 5.795758 4.021706 3.796189 4.750859 2.969517 22 Bq 7.245458 5.549819 5.606090 6.251950 4.161970 23 Bq 7.191855 5.730522 5.720836 6.561132 4.468301 24 Bq 8.011103 6.214324 6.156192 6.859956 4.878524 25 Bq 7.929235 6.275600 6.561081 6.879411 4.761483 26 Bq 8.628491 7.108065 7.357641 7.784406 5.634933 27 Bq 8.543955 6.746316 7.051306 7.222407 5.206115 28 H 6.754089 5.315625 5.825736 5.902077 3.838413 29 Bq 7.839539 6.494208 7.070181 7.017877 5.034972 30 Bq 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 Bq 0.000000 12 Bq 1.749329 0.000000 13 Bq 2.159510 2.168242 0.000000 14 Bq 3.046102 2.476803 1.070000 0.000000 15 Bq 2.504412 3.032986 1.070000 1.745500 0.000000 16 Bq 2.659909 2.801742 1.549128 2.177936 2.142672 17 Bq 3.634893 3.801164 2.178693 2.557459 2.460100 18 Bq 3.038565 2.667997 2.184313 2.515887 3.040603 19 Bq 2.219398 3.173421 2.390711 3.355220 2.616475 20 Bq 1.478999 2.541513 2.540971 3.507015 2.937008 21 Bq 2.430953 3.711529 2.530284 3.549951 2.294383 22 Bq 3.555211 4.447409 3.862627 4.739856 4.075991 23 Bq 3.650241 4.813794 4.454055 5.425443 4.566724 24 Bq 4.358600 5.249436 4.278987 5.090262 4.334263 25 Bq 4.290035 4.696025 4.576951 5.272284 5.080470 26 Bq 5.037789 5.580750 5.559806 6.306001 5.996194 27 Bq 4.917721 5.089595 4.756104 5.288684 5.298281 28 H 3.429901 3.491661 4.148920 4.787656 4.875602 29 Bq 4.685157 4.542007 5.321451 5.848222 6.099202 30 Bq 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 Bq 0.000000 17 Bq 1.070001 0.000000 18 Bq 1.070000 1.735882 0.000000 19 Bq 1.517441 2.163986 2.142620 0.000000 20 Bq 2.082569 2.998717 2.397259 1.070000 0.000000 21 Bq 2.107662 2.480608 3.002232 1.070000 1.760796 22 Bq 2.630488 2.918898 2.916123 1.541955 2.118284 23 Bq 3.458346 3.860675 3.784901 2.074669 2.299659 24 Bq 2.982557 2.879307 3.397413 2.177681 3.018780 25 Bq 3.189661 3.519798 2.921431 2.614130 2.855596 26 Bq 4.210498 4.508142 3.986278 3.427424 3.588813 27 Bq 3.246105 3.316156 2.856383 3.116817 3.554085 28 H 3.149313 3.907251 2.613455 2.715810 2.319414 29 Bq 4.235415 4.862702 3.530138 3.927833 3.607522 30 Bq 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 Bq 0.000000 22 Bq 2.114987 0.000000 23 Bq 2.383224 1.070000 0.000000 24 Bq 2.420978 1.070000 1.757398 0.000000 25 Bq 3.493017 1.549636 2.138504 2.130506 0.000000 26 Bq 4.179752 2.099150 2.251927 2.540090 1.070001 27 Bq 3.978572 2.195418 3.017135 2.368785 1.070000 28 H 3.738622 2.526288 2.850909 3.467828 1.737395 29 Bq 4.951637 3.426528 3.718126 4.225643 2.135141 30 Bq 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 Bq 0.000000 27 Bq 1.753244 0.000000 28 H 2.353677 2.410586 0.000000 29 Bq 2.371734 2.552841 1.291965 0.000000 30 Bq 3.004764 2.241322 1.240605 1.752887 0.000000 31 C 3.046447 3.359551 1.097864 2.169956 2.058548 32 C 3.227055 4.018679 2.237375 3.195108 3.322035 33 C 4.341487 4.330913 2.070402 2.910834 2.410765 34 C 4.606230 5.275679 3.437330 4.466589 4.347736 35 H 2.719384 3.896402 2.623758 3.352938 3.784232 36 C 5.421061 5.493460 3.309392 4.236700 3.676579 37 H 4.697474 4.427001 2.352155 2.841738 2.244773 38 C 5.513427 5.848621 3.814012 4.866433 4.437043 39 H 5.150153 5.987412 4.354794 5.343888 5.316756 40 H 6.390760 6.320427 4.173168 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H6 Framework group C1[X(C6H6)] NUMDOF-- NAT= 12 NAtoms= 40 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9373836 0.4999625 0.4064676 Leave Link 202 at Tue Nov 10 14:17:55 2009, MaxMem= 104857600 cpu: 0.0 (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 203.7789686947 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 Tue Nov 10 14:17:55 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 5.778D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 10 14:17:55 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 14:17:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/cas631gd_full_mo _2.chk Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 17 19 24 30 Leave Link 401 at Tue Nov 10 14:17:56 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 Tue Nov 10 14:17:57 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 -0.005588 CU -0.064785 UV -0.022185 TOTAL -230.738523 WARNING! : large rotation I J = 23 22 Step scaled by 0.7871826789595469 ITN= 1 MaxIt= 64 E= -230.6459639144 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6914916298 DE=-4.55D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7114197673 DE=-1.99D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7208132930 DE=-9.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7326042741 DE=-1.18D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7400547755 DE=-7.45D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7467291811 DE=-6.67D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7516476428 DE=-4.92D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7544199467 DE=-2.77D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7561121543 DE=-1.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7580541116 DE=-1.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7593253314 DE=-1.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7600357759 DE=-7.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7605052978 DE=-4.70D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7609051415 DE=-4.00D-04 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7611118576 DE=-2.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7612381229 DE=-1.26D-04 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7612866531 DE=-4.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.7612958980 DE=-9.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.7613218186 DE=-2.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.7613236798 DE=-1.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.7613237948 DE=-1.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.7613238206 DE=-2.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.7613238252 DE=-4.57D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7613238273 ( 1) 0.9382486 ( 3)-0.1545488 ( 31)-0.1476225 ( 17) 0.1383880 ( 13)-0.1173222 ( 36)-0.1113808 ( 64)-0.1098095 ( 60)-0.0413541 ( 29)-0.0411210 ( 101)-0.0393718 ( 67) 0.0339746 ( 14)-0.0338118 ( 42) 0.0337114 ( 11)-0.0334428 ( 69)-0.0330873 ( 40)-0.0328298 ( 78) 0.0314822 ( 105) 0.0262614 ( 142) 0.0256796 ( 135) 0.0143649 ( 171) 0.0140239 ( 160) 0.0123735 ( 70)-0.0110157 ( 71) 0.0107583 ( 145)-0.0103602 ( 116)-0.0101358 ( 163)-0.0097399 ( 98) 0.0092531 ( 39) 0.0089627 ( 133) 0.0088031 ( 77)-0.0087465 ( 35)-0.0086866 ( 65) 0.0084688 ( 57) 0.0080525 ( 53)-0.0079203 ( 110) 0.0074514 ( 146) 0.0070922 ( 80)-0.0068726 ( 50) 0.0065090 ( 51)-0.0065076 ( 84) 0.0064160 ( 91)-0.0063452 ( 86)-0.0063010 ( 113)-0.0061314 ( 68)-0.0060107 ( 63) 0.0058845 ( 103) 0.0057116 ( 26) 0.0051295 ( 45) 0.0049021 ( 115)-0.0048999 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195916D+01 2 0.314965D-06 0.189878D+01 3 0.350011D-06 0.223841D-06 0.189407D+01 4 -0.565161D-07 0.195326D-05 -0.245813D-06 0.107141D+00 5 0.211205D-06 0.699480D-06 0.135868D-05 0.241508D-06 0.102573D+00 6 -0.333081D-06 -0.314116D-06 -0.263952D-06 -0.298304D-06 0.317258D-06 6 6 0.382801D-01 MCSCF converged. Leave Link 510 at Tue Nov 10 14:19:01 2009, MaxMem= 104857600 cpu: 64.1 (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 -0.00020 0.00000 0.00005 -0.00004 -0.00001 2 2S 0.00120 0.00052 -0.00032 -0.00036 0.00006 3 2 H 1S 0.00004 0.00001 0.00005 0.00021 -0.00001 4 2S 0.00039 -0.00055 -0.00013 -0.00127 0.00003 5 3 C 1S 0.00375 -0.10261 -0.05820 -0.98615 -0.05187 6 2S -0.00009 -0.00275 -0.00149 -0.02771 -0.00161 7 2PX 0.00002 -0.00002 -0.00003 0.00019 0.00012 8 2PY 0.00003 -0.00013 -0.00012 0.00011 -0.00004 9 2PZ 0.00004 -0.00002 0.00001 0.00021 0.00003 10 3S 0.00284 -0.00456 -0.00087 0.01526 0.00309 11 3PX -0.00124 0.00127 -0.00016 -0.00239 -0.00103 12 3PY -0.00090 0.00214 0.00078 -0.00144 0.00045 13 3PZ -0.00066 0.00088 0.00008 -0.00118 -0.00044 14 4XX -0.00004 0.00040 0.00023 0.00191 -0.00005 15 4YY -0.00004 0.00064 0.00031 0.00151 -0.00017 16 4ZZ -0.00009 0.00040 0.00021 0.00227 0.00005 17 4XY -0.00001 0.00001 -0.00003 0.00014 0.00009 18 4XZ 0.00003 0.00006 0.00000 -0.00019 -0.00003 19 4YZ 0.00001 0.00002 -0.00002 -0.00003 -0.00001 20 4 C 1S 0.02287 -0.80127 -0.57867 0.11792 0.00291 21 2S 0.00067 -0.02256 -0.01604 0.00352 -0.00003 22 2PX -0.00001 0.00020 -0.00005 -0.00009 0.00002 23 2PY -0.00001 -0.00012 -0.00011 0.00022 -0.00001 24 2PZ 0.00001 0.00015 0.00000 0.00005 0.00000 25 3S -0.00374 0.01488 0.00367 -0.00756 -0.00022 26 3PX 0.00134 -0.00276 0.00064 0.00137 -0.00004 27 3PY -0.00102 0.00156 0.00050 -0.00258 -0.00001 28 3PZ 0.00071 -0.00178 0.00051 0.00061 0.00004 29 4XX 0.00008 0.00139 0.00142 0.00002 0.00001 30 4YY 0.00004 0.00121 0.00126 0.00033 0.00010 31 4ZZ 0.00004 0.00159 0.00147 -0.00009 -0.00004 32 4XY 0.00002 -0.00007 0.00007 0.00005 -0.00002 33 4XZ 0.00009 -0.00035 -0.00005 0.00010 0.00002 34 4YZ 0.00002 -0.00013 0.00003 0.00009 0.00002 35 5 C 1S 0.00407 -0.00463 -0.00190 -0.06903 0.68815 36 2S 0.00010 -0.00016 0.00010 -0.00172 0.01937 37 2PX -0.00001 0.00001 0.00000 0.00007 0.00009 38 2PY 0.00001 -0.00001 -0.00005 -0.00013 -0.00006 39 2PZ 0.00002 0.00002 0.00001 0.00009 0.00001 40 3S -0.00267 0.00224 -0.00058 -0.00557 -0.00616 41 3PX -0.00002 -0.00023 -0.00008 -0.00107 -0.00084 42 3PY 0.00146 -0.00128 0.00039 0.00257 0.00031 43 3PZ 0.00029 -0.00058 0.00002 0.00010 -0.00038 44 4XX 0.00005 -0.00001 0.00001 0.00058 -0.00151 45 4YY 0.00006 -0.00004 -0.00003 0.00043 -0.00155 46 4ZZ 0.00004 0.00002 0.00005 0.00034 -0.00172 47 4XY 0.00004 0.00002 0.00003 -0.00007 -0.00007 48 4XZ 0.00003 0.00002 -0.00003 0.00012 0.00018 49 4YZ 0.00005 0.00003 0.00000 -0.00003 0.00005 50 6 C 1S -0.14231 0.57340 -0.80134 -0.01302 0.00252 51 2S -0.00418 0.01617 -0.02225 -0.00035 -0.00003 52 2PX 0.00013 0.00007 0.00003 0.00000 0.00000 53 2PY -0.00017 0.00021 -0.00012 0.00001 -0.00002 54 2PZ 0.00002 0.00011 0.00004 -0.00001 -0.00001 55 3S 0.00819 -0.01276 0.00797 0.00312 -0.00042 56 3PX -0.00089 -0.00100 -0.00047 0.00002 -0.00001 57 3PY 0.00305 -0.00324 0.00079 0.00143 -0.00013 58 3PZ -0.00011 -0.00109 -0.00019 0.00035 0.00004 59 4XX -0.00011 -0.00080 0.00174 -0.00007 0.00003 60 4YY -0.00006 -0.00083 0.00162 -0.00009 0.00006 61 4ZZ 0.00002 -0.00101 0.00187 -0.00004 0.00000 62 4XY 0.00015 0.00002 0.00007 -0.00006 -0.00006 63 4XZ -0.00024 0.00036 -0.00017 -0.00007 0.00004 64 4YZ 0.00005 0.00008 -0.00001 -0.00004 0.00000 65 7 H 1S -0.00004 0.00020 0.00015 -0.00001 0.00000 66 2S -0.00026 -0.00087 -0.00112 -0.00023 0.00009 67 8 C 1S 0.06172 0.00501 -0.00393 -0.00500 0.71564 68 2S 0.00148 0.00021 0.00002 -0.00012 0.02019 69 2PX -0.00002 0.00000 0.00003 0.00002 0.00003 70 2PY 0.00017 0.00001 -0.00004 0.00000 -0.00012 71 2PZ -0.00001 0.00002 0.00002 0.00000 -0.00004 72 3S 0.00599 -0.00235 0.00019 0.00250 -0.00688 73 3PX 0.00160 -0.00124 0.00017 0.00097 0.00002 74 3PY -0.00251 0.00059 0.00009 -0.00087 0.00096 75 3PZ 0.00027 -0.00052 0.00008 0.00047 0.00031 76 4XX -0.00035 -0.00002 0.00003 -0.00009 -0.00166 77 4YY -0.00055 0.00002 -0.00004 0.00000 -0.00152 78 4ZZ -0.00039 0.00002 0.00004 -0.00003 -0.00177 79 4XY -0.00002 -0.00003 0.00003 -0.00001 -0.00002 80 4XZ -0.00008 -0.00002 -0.00003 -0.00005 0.00016 81 4YZ -0.00011 -0.00002 -0.00001 -0.00002 0.00013 82 9 H 1S -0.00004 0.00005 -0.00001 0.00001 -0.00015 83 2S -0.00023 0.00029 -0.00018 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-0.00008 -0.00041 96 4XY -0.00001 0.00000 0.00115 0.00000 0.00000 97 4XZ 0.00000 0.00001 0.00018 0.00001 -0.00001 98 4YZ 0.00090 0.00020 0.00000 0.00019 0.00095 99 11 H 1S 0.00000 0.00001 -0.00002 0.00011 0.00000 100 2S 0.00000 0.00024 0.00002 0.00163 0.00000 101 12 H 1S 0.00831 0.03573 0.04419 0.02464 0.00681 102 2S 0.00436 0.01826 0.03339 0.01876 0.00535 76 77 78 79 80 76 4XX 0.00146 77 4YY -0.00019 0.00139 78 4ZZ -0.00011 -0.00019 0.00073 79 4XY 0.00000 0.00000 0.00000 0.00208 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00003 0.00006 0.00000 0.00004 -0.00002 83 2S -0.00042 0.00063 -0.00008 0.00005 -0.00009 84 10 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 85 2S -0.00058 0.00357 -0.00032 0.00001 0.00001 86 2PX 0.00000 0.00005 0.00000 0.00197 0.00018 87 2PY -0.00120 0.00398 -0.00053 0.00005 0.00005 88 2PZ -0.00011 0.00155 0.00005 0.00000 0.00000 89 3S -0.00124 0.00292 -0.00054 0.00001 0.00001 90 3PX -0.00002 0.00005 -0.00002 0.00149 0.00008 91 3PY -0.00164 0.00140 -0.00029 0.00001 0.00001 92 3PZ 0.00001 0.00088 -0.00038 0.00000 0.00000 93 4XX 0.00002 -0.00007 0.00001 0.00000 0.00000 94 4YY -0.00003 0.00033 -0.00010 0.00002 0.00000 95 4ZZ 0.00000 -0.00005 0.00001 -0.00001 0.00000 96 4XY 0.00000 0.00001 0.00000 -0.00026 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 98 4YZ -0.00003 0.00005 -0.00001 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00391 0.00042 -0.00059 0.00437 0.00085 102 2S 0.00327 0.00000 -0.00078 0.00068 0.00009 81 82 83 84 85 81 4YZ 0.00099 82 9 H 1S 0.00004 0.21131 83 2S 0.00010 0.08838 0.09651 84 10 C 1S -0.00006 0.00000 0.00000 2.05965 85 2S 0.00060 0.00000 0.00010 -0.02061 0.29291 86 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00152 0.00000 0.00034 0.00000 0.00000 88 2PZ 0.00086 0.00000 0.00007 0.00000 0.00000 89 3S 0.00019 0.00002 0.00038 -0.02649 0.17839 90 3PX 0.00000 -0.00003 0.00002 0.00000 0.00000 91 3PY 0.00013 0.00016 0.00184 0.00000 0.00000 92 3PZ 0.00089 0.00001 0.00031 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00040 0.00132 94 4YY 0.00007 0.00000 0.00001 -0.00050 0.00420 95 4ZZ 0.00000 0.00000 -0.00001 -0.00034 -0.00009 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 100 2S 0.00000 0.00000 0.00001 0.00012 -0.00181 101 12 H 1S 0.00077 -0.00001 -0.00041 0.00000 -0.00020 102 2S 0.00015 -0.00041 -0.00132 0.00015 -0.00217 86 87 88 89 90 86 2PX 0.36189 87 2PY 0.00000 0.39886 88 2PZ 0.00000 0.00000 0.34655 89 3S 0.00000 0.00000 0.00000 0.17260 90 3PX 0.12314 0.00000 0.00000 0.00000 0.14479 91 3PY 0.00000 0.08859 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12270 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00138 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00265 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00015 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 -0.00014 -0.00046 -0.00002 -0.00088 0.00041 100 2S -0.00165 -0.00526 -0.00020 -0.00267 -0.00110 101 12 H 1S -0.00009 -0.00059 0.00000 -0.00104 -0.00243 102 2S -0.00095 -0.00664 -0.00001 -0.00315 -0.00368 91 92 93 94 95 91 3PY 0.06874 92 3PZ 0.00000 0.14362 93 4XX 0.00000 0.00000 0.00100 94 4YY 0.00000 0.00000 -0.00029 0.00152 95 4ZZ 0.00000 0.00000 0.00007 -0.00025 0.00091 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 -0.00531 0.00037 -0.00001 0.00008 0.00000 100 2S -0.01098 0.00029 -0.00029 0.00063 -0.00011 101 12 H 1S -0.00289 0.00012 0.00000 0.00002 0.00000 102 2S -0.00928 0.00014 0.00019 -0.00015 -0.00007 96 97 98 99 100 96 4XY 0.00124 97 4XZ 0.00000 0.00153 98 4YZ 0.00000 0.00000 0.00124 99 11 H 1S 0.00001 -0.00001 0.00000 0.21012 100 2S -0.00003 -0.00003 -0.00003 0.08618 0.09166 101 12 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00022 0.00000 -0.00002 0.00000 -0.00010 101 102 101 12 H 1S 0.21115 102 2S 0.08799 0.09604 Gross orbital populations: 1 1 1 H 1S 0.51822 2 2S 0.29001 3 2 H 1S 0.52060 4 2S 0.28784 5 3 C 1S 1.99656 6 2S 0.66479 7 2PX 0.69547 8 2PY 0.73926 9 2PZ 0.57072 10 3S 0.49295 11 3PX 0.32741 12 3PY 0.21332 13 3PZ 0.43732 14 4XX 0.01794 15 4YY 0.02524 16 4ZZ -0.01315 17 4XY 0.01691 18 4XZ 0.00488 19 4YZ 0.00763 20 4 C 1S 1.99656 21 2S 0.66529 22 2PX 0.67057 23 2PY 0.73143 24 2PZ 0.60135 25 3S 0.49787 26 3PX 0.34497 27 3PY 0.23693 28 3PZ 0.39084 29 4XX 0.01225 30 4YY 0.02324 31 4ZZ -0.00505 32 4XY 0.01315 33 4XZ 0.00659 34 4YZ 0.00895 35 5 C 1S 1.99657 36 2S 0.66962 37 2PX 0.70958 38 2PY 0.71855 39 2PZ 0.60343 40 3S 0.48287 41 3PX 0.22448 42 3PY 0.34792 43 3PZ 0.37950 44 4XX 0.01209 45 4YY 0.02923 46 4ZZ -0.00694 47 4XY 0.01116 48 4XZ 0.00763 49 4YZ 0.00662 50 6 C 1S 1.99656 51 2S 0.66472 52 2PX 0.66598 53 2PY 0.72470 54 2PZ 0.60540 55 3S 0.50403 56 3PX 0.27597 57 3PY 0.34380 58 3PZ 0.36032 59 4XX 0.00705 60 4YY 0.03290 61 4ZZ -0.00436 62 4XY 0.00950 63 4XZ 0.00682 64 4YZ 0.00678 65 7 H 1S 0.52987 66 2S 0.26831 67 8 C 1S 1.99657 68 2S 0.67011 69 2PX 0.68980 70 2PY 0.73312 71 2PZ 0.61225 72 3S 0.47846 73 3PX 0.33756 74 3PY 0.24317 75 3PZ 0.36588 76 4XX 0.01585 77 4YY 0.01985 78 4ZZ -0.00532 79 4XY 0.01464 80 4XZ 0.00668 81 4YZ 0.00824 82 9 H 1S 0.53291 83 2S 0.27476 84 10 C 1S 1.99657 85 2S 0.66398 86 2PX 0.64750 87 2PY 0.73209 88 2PZ 0.61960 89 3S 0.49446 90 3PX 0.37176 91 3PY 0.20870 92 3PZ 0.40460 93 4XX 0.00792 94 4YY 0.01885 95 4ZZ 0.00363 96 4XY 0.01017 97 4XZ 0.00895 98 4YZ 0.00963 99 11 H 1S 0.53052 100 2S 0.27083 101 12 H 1S 0.53260 102 2S 0.27355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487893 0.000012 0.000238 0.001978 0.003061 -0.024963 2 H 0.000012 0.489727 0.381908 -0.023612 -0.041205 0.002108 3 C 0.000238 0.381908 4.947410 0.526813 0.529159 -0.048298 4 C 0.001978 -0.023612 0.526813 4.927683 -0.046252 0.524116 5 C 0.003061 -0.041205 0.529159 -0.046252 4.928669 -0.027850 6 C -0.024963 0.002108 -0.048298 0.524116 -0.027850 4.936423 7 H -0.000082 -0.001198 -0.029194 0.384418 0.002415 -0.029758 8 C -0.037963 0.003237 -0.049653 -0.025940 0.540222 -0.046405 9 H -0.000148 -0.002585 -0.032912 0.002579 0.388439 0.000109 10 C 0.381647 0.000295 -0.033995 -0.046174 -0.051571 0.527497 11 H -0.001179 -0.000090 0.002559 -0.030720 0.000189 0.384590 12 H -0.002264 -0.000159 0.003205 0.000063 -0.032953 0.002618 7 8 9 10 11 12 1 H -0.000082 -0.037963 -0.000148 0.381647 -0.001179 -0.002264 2 H -0.001198 0.003237 -0.002585 0.000295 -0.000090 -0.000159 3 C -0.029194 -0.049653 -0.032912 -0.033995 0.002559 0.003205 4 C 0.384418 -0.025940 0.002579 -0.046174 -0.030720 0.000063 5 C 0.002415 0.540222 0.388439 -0.051571 0.000189 -0.032953 6 C -0.029758 -0.046405 0.000109 0.527497 0.384590 0.002618 7 H 0.470436 0.000145 -0.000107 0.002311 -0.001223 0.000010 8 C 0.000145 4.914435 -0.033368 0.532566 0.002398 0.387195 9 H -0.000107 -0.033368 0.484593 0.003214 0.000010 -0.002156 10 C 0.002311 0.532566 0.003214 4.944277 -0.029212 -0.032451 11 H -0.001223 0.002398 0.000010 -0.029212 0.474140 -0.000106 12 H 0.000010 0.387195 -0.002156 -0.032451 -0.000106 0.483154 Mulliken atomic charges: 1 1 H 0.191769 2 Bq 0.000000 3 Bq 0.000000 4 Bq 0.000000 5 Bq 0.000000 6 Bq 0.000000 7 Bq 0.000000 8 Bq 0.000000 9 Bq 0.000000 10 Bq 0.000000 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 H 0.191561 29 Bq 0.000000 30 Bq 0.000000 31 C -0.197241 32 C -0.194952 33 C -0.192323 34 C -0.200188 35 H 0.201827 36 C -0.186868 37 H 0.192331 38 C -0.198405 39 H 0.198644 40 H 0.193845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Bq 0.000000 3 Bq 0.000000 4 Bq 0.000000 5 Bq 0.000000 6 Bq 0.000000 7 Bq 0.000000 8 Bq 0.000000 9 Bq 0.000000 10 Bq 0.000000 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 H 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 C -0.005680 32 C 0.006875 33 C 0.000007 34 C -0.001544 35 H 0.000000 36 C 0.006976 37 H 0.000000 38 C -0.006635 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3149.0110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0231 Y= 0.0718 Z= -0.0728 Tot= 0.1049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8681 YY= -31.5143 ZZ= -37.4436 XY= -0.6715 XZ= 3.0059 YZ= 0.9666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4072 YY= 2.7610 ZZ= -3.1683 XY= -0.6715 XZ= 3.0059 YZ= 0.9666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -197.9999 YYY= -183.9278 ZZZ= -361.7779 XYY= -64.0302 XXY= -66.8244 XXZ= -97.8363 XZZ= -54.3421 YZZ= -66.6713 YYZ= -97.1823 XYZ= 4.6011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -987.5286 YYYY= -974.0453 ZZZZ= -2463.9752 XXXY= -372.0473 XXXZ= -650.6217 YYYX= -355.0834 YYYZ= -587.7776 ZZZX= -675.9760 ZZZY= -694.1079 XXYY= -329.3274 XXZZ= -476.6565 YYZZ= -507.5130 XXYZ= -199.7563 YYXZ= -201.7991 ZZXY= -101.2538 N-N= 2.037789686947D+02 E-N=-9.448241640317D+02 KE= 2.305804478320D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.003777 2 O 0.000000 16.007454 3 O 0.000000 15.994349 4 O 0.000000 16.002866 5 O 0.000000 15.991732 6 O 0.000000 16.009730 7 O 0.000000 1.452392 8 O 0.000000 1.563030 9 O 0.000000 1.557720 10 O 0.000000 1.425256 11 O 0.000000 1.426587 12 O 0.000000 0.925520 13 O 0.000000 1.256025 14 O 0.000000 1.428671 15 O 0.000000 1.190312 16 O 0.000000 1.179880 17 O 0.000000 1.363913 18 O 0.000000 1.380666 19 O 0.000000 0.898697 20 O 0.000000 1.070644 21 O 0.000000 1.076224 22 V 0.000000 1.648123 23 V 0.000000 1.656892 24 V 0.000000 2.144877 25 V 0.000000 0.839651 26 V 0.000000 0.820114 27 V 0.000000 0.951342 28 V 0.000000 1.018829 29 V 0.000000 0.950402 30 V 0.000000 0.814012 31 V 0.000000 1.294043 32 V 0.000000 1.283110 33 V 0.000000 1.312837 34 V 0.000000 1.344213 35 V 0.000000 1.462839 36 V 0.000000 1.630629 37 V 0.000000 2.558175 38 V 0.000000 1.782105 39 V 0.000000 1.911366 40 V 0.000000 2.008657 41 V 0.000000 2.294216 42 V 0.000000 2.333735 43 V 0.000000 1.562244 44 V 0.000000 2.004915 45 V 0.000000 1.939978 46 V 0.000000 1.986853 47 V 0.000000 2.068930 48 V 0.000000 2.070739 49 V 0.000000 1.757218 50 V 0.000000 2.783437 51 V 0.000000 2.705758 52 V 0.000000 2.831586 53 V 0.000000 2.852601 54 V 0.000000 2.520668 55 V 0.000000 2.697334 56 V 0.000000 2.680790 57 V 0.000000 2.722376 58 V 0.000000 3.248479 59 V 0.000000 2.129625 60 V 0.000000 2.332369 61 V 0.000000 2.158695 62 V 0.000000 2.331818 63 V 0.000000 2.581633 64 V 0.000000 2.432474 65 V 0.000000 2.457897 66 V 0.000000 2.707015 67 V 0.000000 2.551052 68 V 0.000000 3.234818 69 V 0.000000 10.354771 70 V 0.000000 4.422319 71 V 0.000000 4.248047 72 V 0.000000 3.631621 73 V 0.000000 5.176613 74 V 0.000000 2.761203 75 V 0.000000 5.005768 76 V 0.000000 2.706680 77 V 0.000000 10.125127 78 V 0.000000 3.471528 79 V 0.000000 3.976339 80 V 0.000000 3.581468 81 V 0.000000 10.158082 82 V 0.000000 3.170703 83 V 0.000000 4.610763 84 V 0.000000 3.605912 85 V 0.000000 4.473049 86 V 0.000000 2.518415 87 V 0.000000 4.153551 88 V 0.000000 3.635452 89 V 0.000000 10.171199 90 V 0.000000 3.386416 91 V 0.000000 10.211961 92 V 0.000000 3.509004 93 V 0.000000 4.573986 94 V 0.000000 3.451815 95 V 0.000000 3.496705 96 V 0.000000 10.218556 97 V 0.000000 3.506894 98 V 0.000000 2.953751 99 V 0.000000 4.056322 100 V 0.000000 2.923856 101 V 0.000000 3.608933 102 V 0.000000 2.715757 Total kinetic energy from orbitals= 2.304108904254D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 10 14:19:02 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-3-4\SP\CASSCF\6-31G(d)\C6H6\LMT09\10-Nov-2009\2\\#P Tes t IOp(2/15=1,5/32=2,5/38=1) CAS(6,6)/6-31G(d) guess=(read,alter) geom= check pop=full nosymm\\631gd starting orbital calc of bchdt Point 2 -- high level on model system.\\0,1\H,0,0.2438575857,1.1235322082,1.6256 076233\Bq,0,0.365994,0.235394,0.711838\Bq,0,-0.935727,0.660481,1.78973 1\Bq,0,-0.323129,2.285691,0.484179\Bq,0,-0.70253,3.047859,1.132295\Bq, 0,-1.048587,2.060305,-0.269354\Bq,0,0.983896,2.798525,-0.203538\Bq,0,1 .332005,2.051805,-0.886275\Bq,0,0.772907,3.702462,-0.735781\Bq,0,2.093 084,3.060075,0.850709\Bq,0,2.278899,2.141164,1.366436\Bq,0,1.774786,3. 806383,1.548284\Bq,0,3.415381,3.524574,0.15893\Bq,0,3.295725,4.491963, -0.282365\Bq,0,3.670954,2.817601,-0.602497\Bq,0,4.543434,3.528876,1.22 0662\Bq,0,5.495493,3.727181,0.774388\Bq,0,4.367924,4.260174,1.981779\B q,0,4.456281,2.127451,1.796023\Bq,0,3.479403,2.046995,2.225133\Bq,0,4. 574031,1.434144,0.989574\Bq,0,5.463634,1.714145,2.88783\Bq,0,5.108574, 0.758074,3.211499\Bq,0,6.456876,1.631187,2.498615\Bq,0,5.526159,2.6464 86,4.124035\Bq,0,5.836259,2.016484,4.931399\Bq,0,6.221698,3.449776,3.9 98138\H,0,3.8524853548,3.0918189429,4.2620016083\Bq,0,4.114326,3.56805 1,5.434101\Bq,0,4.123134,4.212585,3.804036\C,0,3.003688,2.488547,3.914 278\C,0,2.97279,1.096362,3.761867\C,0,1.918003,3.272905,3.546773\C,0,1 .938222,0.548655,2.96464\H,0,3.717611,0.472056,4.20951\C,0,0.91001,2.7 42444,2.788282\H,0,1.880394,4.30175,3.83826\C,0,0.975169,1.418853,2.39 9498\H,0,1.893799,-0.504464,2.780608\H,0,0.086018,3.353573,2.48421\\17 ,19\24,30\\Version=EM64L-GDVRevH.01\HF=-230.7613238\RMSD=0.000e+00\Dip ole=0.0091053,0.0282444,-0.0286598\Quadrupole=0.3027771,2.0527526,-2.3 555297,-0.4992261,2.2347848,0.718677\PG=C01 [X(C6H6)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 6.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue Nov 10 14:19:02 2009.