Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3112250.cx1/Gau-4118.inp -scrdir=/tmp/pbs.3112250.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 4119. 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/rhf431g_full_mo_2 %mem=800mb ---------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) RHF/4-31G guess=read pop=full nosymm ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,11=1,16=1,25=1,30=1,116=1/1,2,3; 4/5=1/1; 5/5=2,32=2,38=1/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 10 12:18:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- sto3g starting orbital calc of bchdt Point 2 -- high level on model sy stem. ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H(Iso=12) 0.24386 1.12353 1.62561 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.36599 0.23539 0.71184 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.93573 0.66048 1.78973 Bq-#1(Iso=12) -0.32313 2.28569 0.48418 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.70253 3.04786 1.1323 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.04859 2.06031 -0.26935 Bq-#1(Iso=12) 0.9839 2.79853 -0.20354 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.33201 2.0518 -0.88628 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.77291 3.70246 -0.73578 Bq-#1(Iso=12) 2.09308 3.06007 0.85071 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.2789 2.14116 1.36644 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.77479 3.80638 1.54828 Bq-#1(Iso=12) 3.41538 3.52457 0.15893 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.29573 4.49196 -0.28237 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.67095 2.8176 -0.6025 Bq-#1(Iso=12) 4.54343 3.52888 1.22066 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.49549 3.72718 0.77439 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.36792 4.26017 1.98178 Bq-#1(Iso=12) 4.45628 2.12745 1.79602 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.4794 2.04699 2.22513 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.57403 1.43414 0.98957 Bq-#1(Iso=12) 5.46363 1.71415 2.88783 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.10857 0.75807 3.2115 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.45688 1.63119 2.49862 Bq-#1(Iso=12) 5.52616 2.64649 4.12404 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.83626 2.01648 4.9314 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.2217 3.44978 3.99814 H(Iso=12) 3.85249 3.09182 4.262 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.11433 3.56805 5.4341 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.12313 4.21258 3.80404 C 3.00369 2.48855 3.91428 C 2.97279 1.09636 3.76187 C 1.918 3.27291 3.54677 C 1.93822 0.54866 2.96464 H 3.71761 0.47206 4.20951 C 0.91001 2.74244 2.78828 H 1.88039 4.30175 3.83826 C 0.97517 1.41885 2.3995 H 1.8938 -0.50446 2.78061 H 0.08602 3.35357 2.48421 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 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 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 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Nov 10 12:18:38 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 12:18:38 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 144 primitive gaussians, 66 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 12:18:38 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. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Tue Nov 10 12:18:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 10 12:18:39 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/rhf431g_full_mo_ 2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 10 12:18:39 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. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3277466. IEnd= 32086 IEndB= 32086 NGot= 104857600 MDV= 102401183 LenX= 102401183 LenY= 102396386 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -230.146145185904 DIIS: error= 8.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.146145185904 IErMin= 1 ErrMin= 8.33D-02 ErrMax= 8.33D-02 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 1.96D-01 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.533 Goal= None Shift= 0.000 GapD= 0.533 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.36D-03 MaxDP=7.23D-02 OVMax= 1.39D-01 Cycle 2 Pass 1 IDiag 1: E= -230.346548235573 Delta-E= -0.200403049669 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.346548235573 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 8.34D-03 BMatP= 1.96D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: -0.892D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.771D-01 0.108D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.25D-02 DE=-2.00D-01 OVMax= 2.35D-02 Cycle 3 Pass 1 IDiag 1: E= -230.359740480950 Delta-E= -0.013192245377 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.359740480950 IErMin= 3 ErrMin= 6.09D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 8.34D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: -0.368D-01 0.463D-01 0.990D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.435D-01 0.991D+00 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=5.46D-03 DE=-1.32D-02 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: E= -230.360659093311 Delta-E= -0.000918612361 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.360659093311 IErMin= 4 ErrMin= 6.67D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 5.57D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.464D-02-0.651D-01 0.314D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.461D-02-0.647D-01 0.312D-01 0.103D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=9.75D-04 DE=-9.19D-04 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: E= -230.360703202739 Delta-E= -0.000044109428 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.360703202739 IErMin= 5 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.141D-02-0.137D-01 0.377D-01 0.977D+00 Coeff: 0.403D-03-0.141D-02-0.137D-01 0.377D-01 0.977D+00 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.16D-04 DE=-4.41D-05 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: E= -230.360703787653 Delta-E= -0.000000584914 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.360703787653 IErMin= 6 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03 0.682D-02-0.860D-02-0.978D-01 0.296D+00 0.804D+00 Coeff: -0.394D-03 0.682D-02-0.860D-02-0.978D-01 0.296D+00 0.804D+00 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=4.70D-05 DE=-5.85D-07 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: E= -230.360703906075 Delta-E= -0.000000118422 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.360703906075 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.696D-04 0.268D-03-0.100D-02-0.232D-01-0.107D-01 Coeff-Com: 0.103D+01 Coeff: -0.127D-04 0.696D-04 0.268D-03-0.100D-02-0.232D-01-0.107D-01 Coeff: 0.103D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=9.42D-06 DE=-1.18D-07 OVMax= 5.17D-05 Cycle 8 Pass 1 IDiag 1: E= -230.360703912394 Delta-E= -0.000000006319 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.360703912394 IErMin= 8 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-04-0.124D-02 0.162D-02 0.177D-01-0.577D-01-0.153D+00 Coeff-Com: 0.223D+00 0.970D+00 Coeff: 0.701D-04-0.124D-02 0.162D-02 0.177D-01-0.577D-01-0.153D+00 Coeff: 0.223D+00 0.970D+00 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=8.87D-07 MaxDP=5.12D-06 DE=-6.32D-09 OVMax= 2.39D-05 Cycle 9 Pass 1 IDiag 1: E= -230.360703914396 Delta-E= -0.000000002002 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.360703914396 IErMin= 9 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 5.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-04 0.750D-03-0.101D-02-0.108D-01 0.389D-01 0.954D-01 Coeff-Com: -0.241D+00-0.659D+00 0.178D+01 Coeff: -0.415D-04 0.750D-03-0.101D-02-0.108D-01 0.389D-01 0.954D-01 Coeff: -0.241D+00-0.659D+00 0.178D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=4.12D-06 DE=-2.00D-09 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: E= -230.360703914899 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -230.360703914899 IErMin=10 ErrMin= 5.04D-07 ErrMax= 5.04D-07 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 6.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.210D-03 0.287D-03 0.307D-02-0.117D-01-0.271D-01 Coeff-Com: 0.772D-01 0.202D+00-0.731D+00 0.149D+01 Coeff: 0.116D-04-0.210D-03 0.287D-03 0.307D-02-0.117D-01-0.271D-01 Coeff: 0.772D-01 0.202D+00-0.731D+00 0.149D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.06D-06 DE=-5.03D-10 OVMax= 5.11D-06 Cycle 11 Pass 1 IDiag 1: E= -230.360703914930 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -230.360703914930 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 3.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-05-0.522D-04 0.705D-04 0.751D-03-0.271D-02-0.643D-02 Coeff-Com: 0.149D-01 0.522D-01-0.129D+00-0.146D-01 0.109D+01 Coeff: 0.287D-05-0.522D-04 0.705D-04 0.751D-03-0.271D-02-0.643D-02 Coeff: 0.149D-01 0.522D-01-0.129D+00-0.146D-01 0.109D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=2.39D-07 DE=-3.15D-11 OVMax= 9.82D-07 Cycle 12 Pass 1 IDiag 1: E= -230.360703914933 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -230.360703914933 IErMin=12 ErrMin= 6.43D-08 ErrMax= 6.43D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05 0.421D-04-0.576D-04-0.620D-03 0.238D-02 0.557D-02 Coeff-Com: -0.174D-01-0.376D-01 0.156D+00-0.392D+00 0.287D+00 0.996D+00 Coeff: -0.233D-05 0.421D-04-0.576D-04-0.620D-03 0.238D-02 0.557D-02 Coeff: -0.174D-01-0.376D-01 0.156D+00-0.392D+00 0.287D+00 0.996D+00 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=9.06D-08 DE=-2.73D-12 OVMax= 4.79D-07 Cycle 13 Pass 1 IDiag 1: E= -230.360703914931 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -230.360703914933 IErMin=13 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 3.35D-15 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-06-0.531D-05 0.744D-05 0.797D-04-0.313D-03-0.758D-03 Coeff-Com: 0.245D-02 0.469D-02-0.233D-01 0.786D-01-0.119D+00-0.213D+00 Coeff-Com: 0.127D+01 Coeff: 0.298D-06-0.531D-05 0.744D-05 0.797D-04-0.313D-03-0.758D-03 Coeff: 0.245D-02 0.469D-02-0.233D-01 0.786D-01-0.119D+00-0.213D+00 Coeff: 0.127D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=2.75D-08 DE= 2.05D-12 OVMax= 7.12D-08 SCF Done: E(RHF) = -230.360703915 A.U. after 13 cycles Convg = 0.2597D-08 -V/T = 1.9996 KE= 2.304479159825D+02 PE=-9.440346309230D+02 EE= 2.794470423308D+02 Leave Link 502 at Tue Nov 10 12:18:40 2009, MaxMem= 104857600 cpu: 0.7 (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 -- -11.21999 -11.21917 -11.21597 -11.21480 -11.20656 Alpha occ. eigenvalues -- -11.20553 -1.14963 -1.01439 -1.00691 -0.82105 Alpha occ. eigenvalues -- -0.81725 -0.70821 -0.63868 -0.61291 -0.59103 Alpha occ. eigenvalues -- -0.57692 -0.51072 -0.49032 -0.46814 -0.33272 Alpha occ. eigenvalues -- -0.32541 Alpha virt. eigenvalues -- 0.14594 0.15149 0.23714 0.28755 0.29280 Alpha virt. eigenvalues -- 0.32862 0.33169 0.34742 0.35919 0.48715 Alpha virt. eigenvalues -- 0.49249 0.50786 0.52629 0.76724 0.77142 Alpha virt. eigenvalues -- 0.78379 0.84182 0.85146 0.92053 0.92543 Alpha virt. eigenvalues -- 0.93083 0.93438 0.93595 0.97823 0.99021 Alpha virt. eigenvalues -- 1.00238 1.00552 1.07206 1.17420 1.18415 Alpha virt. eigenvalues -- 1.19780 1.23235 1.25024 1.30257 1.32340 Alpha virt. eigenvalues -- 1.37117 1.39472 1.49372 1.50187 1.52725 Alpha virt. eigenvalues -- 1.55272 1.59967 1.79442 1.85270 2.26431 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.21999 -11.21917 -11.21597 -11.21480 -11.20656 1 1 H 1S -0.00016 -0.00008 -0.00159 0.00018 0.00001 2 2S 0.00192 -0.00173 0.00377 0.00121 0.00097 3 2 H 1S -0.00016 -0.00004 0.00027 -0.00158 0.00001 4 2S 0.00082 0.00251 0.00106 0.00403 0.00081 5 3 C 1S 0.03522 0.07973 -0.02499 0.98817 -0.03575 6 2S 0.00048 0.00191 -0.00236 0.05819 -0.00423 7 2PX 0.00011 0.00013 0.00022 -0.00061 0.00101 8 2PY 0.00098 0.00093 0.00012 -0.00034 -0.00053 9 2PZ 0.00017 0.00012 0.00018 -0.00035 0.00036 10 3S 0.00256 0.01794 0.00911 -0.05503 0.01078 11 3PX 0.00020 -0.00543 -0.00390 0.00981 -0.00476 12 3PY -0.00298 -0.00950 -0.00287 0.00618 0.00135 13 3PZ -0.00024 -0.00381 -0.00207 0.00514 -0.00197 14 4 C 1S 0.48224 0.86424 0.01490 -0.08702 0.00310 15 2S 0.02543 0.05218 0.00140 -0.00834 -0.00014 16 2PX 0.00064 -0.00085 0.00019 0.00019 0.00015 17 2PY 0.00039 0.00018 0.00010 -0.00132 -0.00034 18 2PZ 0.00050 -0.00061 0.00023 -0.00002 -0.00003 19 3S -0.00790 -0.05626 -0.01104 0.02519 -0.00101 20 3PX -0.00396 0.01194 0.00416 -0.00539 -0.00008 21 3PY -0.00171 -0.00738 -0.00345 0.01085 -0.00016 22 3PZ -0.00289 0.00764 0.00207 -0.00216 0.00004 23 5 C 1S -0.00103 0.00288 0.00120 0.04955 0.67015 24 2S -0.00069 0.00021 0.00011 -0.00037 0.03718 25 2PX -0.00014 -0.00033 0.00032 -0.00093 0.00072 26 2PY 0.00039 0.00024 0.00019 0.00085 0.00007 27 2PZ -0.00004 -0.00020 0.00034 -0.00029 0.00042 28 3S 0.00218 -0.00736 -0.00833 0.01962 -0.02118 29 3PX 0.00015 0.00085 -0.00007 0.00446 -0.00362 30 3PY -0.00155 0.00435 0.00450 -0.01028 0.00132 31 3PZ -0.00028 0.00195 0.00082 -0.00008 -0.00165 32 6 C 1S 0.86446 -0.48086 -0.09330 0.00580 0.00283 33 2S 0.04892 -0.03088 -0.00871 0.00054 -0.00009 34 2PX -0.00031 -0.00074 0.00074 -0.00023 0.00023 35 2PY 0.00015 -0.00086 -0.00095 -0.00021 -0.00032 36 2PZ -0.00019 -0.00062 0.00036 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-0.00155 0.01875 0.00832 -0.00220 -0.00659 50 3PY -0.00369 0.00493 0.00105 -0.00129 -0.01674 51 3PZ 0.00475 0.00544 0.01233 0.02162 0.00495 52 9 H 1S 0.08355 0.00634 0.04407 -0.00002 0.08568 53 2S 0.03802 0.00275 0.02223 -0.00006 0.05927 54 10 C 1S 0.00000 0.00000 0.00001 0.00003 0.00009 55 2S -0.00011 -0.00005 -0.00166 -0.00044 -0.00315 56 2PX -0.00002 -0.00002 -0.00043 0.00002 0.00063 57 2PY -0.00024 -0.00015 -0.00233 -0.00080 -0.00310 58 2PZ -0.00009 -0.00002 -0.00010 -0.00078 -0.00078 59 3S -0.00117 -0.00065 -0.00740 -0.00130 -0.00565 60 3PX 0.00037 -0.00078 -0.00296 0.00042 0.00326 61 3PY -0.00209 -0.00168 -0.00684 -0.00147 -0.00436 62 3PZ -0.00075 0.00005 -0.00025 -0.00312 -0.00118 63 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 64 2S 0.00001 0.00000 0.00015 0.00000 -0.00010 65 12 H 1S 0.00000 -0.00013 -0.00105 -0.00425 -0.00023 66 2S 0.00002 -0.00126 -0.00284 -0.00935 -0.00024 31 32 33 34 35 31 3PZ 0.17940 32 6 C 1S 0.00000 2.05092 33 2S 0.00003 -0.00307 0.23532 34 2PX 0.00001 0.00000 0.00000 0.32936 35 2PY -0.00024 0.00000 0.00000 0.00000 0.36416 36 2PZ -0.00056 0.00000 0.00000 0.00000 0.00000 37 3S -0.00011 -0.04600 0.19287 0.00000 0.00000 38 3PX 0.00004 0.00000 0.00000 0.10154 0.00000 39 3PY -0.00121 0.00000 0.00000 0.00000 0.12580 40 3PZ -0.00524 0.00000 0.00000 0.00000 0.00000 41 7 H 1S 0.00001 0.00000 -0.00011 -0.00029 0.00000 42 2S 0.00005 0.00017 -0.00157 -0.00296 0.00001 43 8 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 44 2S 0.00534 0.00000 -0.00002 -0.00003 -0.00011 45 2PX 0.01693 0.00000 -0.00002 -0.00001 -0.00006 46 2PY 0.00655 0.00000 -0.00012 -0.00013 -0.00035 47 2PZ 0.00558 0.00000 0.00000 0.00000 0.00001 48 3S 0.00143 0.00001 -0.00134 -0.00082 -0.00147 49 3PX 0.01801 0.00001 -0.00096 -0.00003 -0.00047 50 3PY 0.00643 0.00015 -0.00309 -0.00193 -0.00365 51 3PZ 0.02415 0.00000 -0.00008 -0.00011 0.00009 52 9 H 1S 0.00601 0.00000 0.00000 0.00000 0.00000 53 2S 0.00373 0.00000 0.00000 0.00000 0.00000 54 10 C 1S 0.00005 0.00000 -0.00034 -0.00082 -0.00066 55 2S -0.00098 -0.00035 0.00685 0.01255 0.01034 56 2PX -0.00069 -0.00081 0.01278 0.00555 0.02044 57 2PY -0.00215 -0.00065 0.01001 0.02243 0.00548 58 2PZ 0.00011 -0.00025 0.00390 0.01383 0.00424 59 3S -0.00207 0.00091 0.01342 0.01748 0.01058 60 3PX -0.00306 -0.00028 0.01491 -0.00019 0.00925 61 3PY -0.00486 -0.00025 0.00350 0.01164 -0.00215 62 3PZ -0.00051 0.00005 0.00527 0.01290 -0.00003 63 11 H 1S 0.00000 -0.00215 0.02859 0.00013 0.08708 64 2S -0.00001 -0.00077 0.01340 0.00004 0.03923 65 12 H 1S -0.00029 0.00000 0.00000 0.00000 0.00000 66 2S -0.00092 0.00000 0.00004 0.00006 0.00015 36 37 38 39 40 36 2PZ 0.29535 37 3S 0.00000 0.27978 38 3PX 0.00000 0.00000 0.11975 39 3PY 0.00000 0.00000 0.00000 0.15067 40 3PZ 0.11823 0.00000 0.00000 0.00000 0.16720 41 7 H 1S -0.00016 -0.00119 -0.00298 -0.00017 -0.00141 42 2S -0.00191 -0.00369 -0.00556 -0.00018 -0.00398 43 8 C 1S 0.00000 0.00002 0.00005 0.00012 0.00000 44 2S 0.00000 -0.00140 -0.00063 -0.00354 0.00002 45 2PX 0.00000 0.00000 -0.00001 -0.00004 -0.00011 46 2PY -0.00001 -0.00226 -0.00168 -0.00426 0.00000 47 2PZ 0.00000 -0.00001 -0.00007 0.00021 -0.00025 48 3S -0.00002 -0.00678 -0.00274 -0.00731 0.00014 49 3PX -0.00014 -0.00064 0.00014 0.00076 -0.00050 50 3PY -0.00013 -0.00836 -0.00448 -0.00670 -0.00005 51 3PZ -0.00018 -0.00027 -0.00040 0.00062 -0.00204 52 9 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 53 2S 0.00000 0.00013 0.00000 -0.00010 0.00001 54 10 C 1S -0.00029 0.00080 -0.00029 -0.00026 -0.00015 55 2S 0.00442 0.01426 0.00739 0.01497 0.00193 56 2PX 0.01529 0.01418 0.00005 0.00972 0.01258 57 2PY 0.00430 0.01434 0.01359 -0.00351 -0.00008 58 2PZ 0.00112 0.00198 0.01080 -0.00069 0.00826 59 3S 0.00680 0.01660 0.01116 0.01473 0.00428 60 3PX 0.01428 0.01572 0.00399 0.00309 0.01788 61 3PY -0.00011 0.00664 0.01121 -0.01130 -0.00313 62 3PZ 0.00708 0.00070 0.01524 -0.00454 0.02245 63 11 H 1S 0.00281 0.04461 0.00007 0.08577 0.00285 64 2S 0.00133 0.02238 0.00002 0.05828 0.00210 65 12 H 1S 0.00000 0.00001 0.00006 0.00002 0.00002 66 2S 0.00001 0.00024 0.00052 0.00091 0.00011 41 42 43 44 45 41 7 H 1S 0.22265 42 2S 0.08352 0.07908 43 8 C 1S 0.00000 0.00000 2.05201 44 2S 0.00000 0.00000 -0.00332 0.23962 45 2PX 0.00000 0.00000 0.00000 0.00000 0.34301 46 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00001 0.00012 -0.04654 0.19086 0.00000 49 3PX 0.00000 -0.00013 0.00000 0.00000 0.12287 50 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 51 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 52 9 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00012 53 2S 0.00000 -0.00009 0.00019 -0.00190 -0.00135 54 10 C 1S 0.00000 0.00000 0.00000 -0.00043 0.00000 55 2S 0.00000 0.00004 -0.00043 0.00788 0.00008 56 2PX 0.00000 0.00012 0.00000 0.00000 0.00570 57 2PY 0.00000 0.00002 -0.00197 0.02803 0.00053 58 2PZ 0.00000 0.00006 -0.00016 0.00236 -0.00031 59 3S 0.00001 0.00024 0.00126 0.01231 -0.00014 60 3PX 0.00004 0.00089 0.00001 -0.00051 0.00568 61 3PY 0.00004 0.00024 -0.00047 0.01975 0.00022 62 3PZ 0.00002 0.00047 0.00000 0.00344 -0.00043 63 11 H 1S -0.00001 -0.00025 0.00000 0.00000 0.00000 64 2S -0.00025 -0.00040 0.00000 0.00004 0.00002 65 12 H 1S 0.00000 0.00000 -0.00212 0.02793 0.05298 66 2S 0.00000 0.00001 -0.00072 0.01256 0.02376 46 47 48 49 50 46 2PY 0.37157 47 2PZ 0.00000 0.30044 48 3S 0.00000 0.00000 0.27136 49 3PX 0.00000 0.00000 0.00000 0.15818 50 3PY 0.10406 0.00000 0.00000 0.00000 0.10680 51 3PZ 0.00000 0.12106 0.00000 0.00000 0.00000 52 9 H 1S -0.00031 -0.00017 -0.00117 0.00110 -0.00536 53 2S -0.00277 -0.00180 -0.00329 0.00035 -0.00840 54 10 C 1S -0.00195 -0.00017 0.00131 0.00001 -0.00030 55 2S 0.02816 0.00242 0.01286 0.00053 0.02238 56 2PX 0.00061 -0.00038 0.00006 0.00608 0.00092 57 2PY 0.06828 0.01205 0.03456 0.00079 0.02002 58 2PZ 0.01153 0.00441 0.00143 -0.00040 0.00613 59 3S 0.02854 0.00321 0.00813 0.00026 0.02042 60 3PX 0.00041 -0.00049 -0.00061 0.00556 0.00119 61 3PY 0.01790 0.00831 0.02693 0.00058 0.00347 62 3PZ 0.00736 0.01102 0.00138 -0.00069 0.00607 63 11 H 1S 0.00000 0.00000 0.00002 -0.00001 0.00011 64 2S 0.00021 0.00000 0.00028 0.00011 0.00152 65 12 H 1S 0.02922 0.00774 0.04326 0.05389 0.03002 66 2S 0.01310 0.00372 0.02102 0.03630 0.02055 51 52 53 54 55 51 3PZ 0.17100 52 9 H 1S -0.00064 0.22386 53 2S -0.00275 0.08556 0.08236 54 10 C 1S -0.00009 0.00000 0.00000 2.05108 55 2S 0.00024 0.00000 0.00006 -0.00310 0.23584 56 2PX -0.00048 0.00000 0.00001 0.00000 0.00000 57 2PY 0.00662 0.00000 0.00021 0.00000 0.00000 58 2PZ 0.01177 0.00000 0.00006 0.00000 0.00000 59 3S 0.00094 0.00002 0.00032 -0.04618 0.19192 60 3PX -0.00076 -0.00002 0.00001 0.00000 0.00000 61 3PY 0.00819 0.00015 0.00152 0.00000 0.00000 62 3PZ 0.02565 0.00001 0.00038 0.00000 0.00000 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 64 2S 0.00000 0.00000 0.00000 0.00016 -0.00151 65 12 H 1S 0.00839 -0.00002 -0.00038 0.00000 -0.00014 66 2S 0.00611 -0.00038 -0.00062 0.00019 -0.00187 56 57 58 59 60 56 2PX 0.32108 57 2PY 0.00000 0.37213 58 2PZ 0.00000 0.00000 0.29998 59 3S 0.00000 0.00000 0.00000 0.27624 60 3PX 0.12845 0.00000 0.00000 0.00000 0.17888 61 3PY 0.00000 0.09123 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.13032 0.00000 0.00000 63 11 H 1S -0.00011 -0.00036 -0.00001 -0.00121 0.00047 64 2S -0.00128 -0.00367 -0.00021 -0.00355 -0.00081 65 12 H 1S -0.00007 -0.00045 0.00000 -0.00115 -0.00263 66 2S -0.00061 -0.00457 -0.00002 -0.00331 -0.00368 61 62 63 64 65 61 3PY 0.07975 62 3PZ 0.00000 0.18952 63 11 H 1S -0.00524 0.00039 0.22327 64 2S -0.00931 0.00017 0.08470 0.08106 65 12 H 1S -0.00249 0.00014 0.00000 0.00000 0.22353 66 2S -0.00660 0.00014 0.00000 -0.00009 0.08489 66 66 2S 0.08129 Gross orbital populations: 1 1 1 H 1S 0.52839 2 2S 0.28300 3 2 H 1S 0.53126 4 2S 0.27933 5 3 C 1S 1.99644 6 2S 0.59347 7 2PX 0.64880 8 2PY 0.69879 9 2PZ 0.50817 10 3S 0.60277 11 3PX 0.38300 12 3PY 0.26188 13 3PZ 0.49960 14 4 C 1S 1.99645 15 2S 0.59254 16 2PX 0.62051 17 2PY 0.68997 18 2PZ 0.54061 19 3S 0.60880 20 3PX 0.39937 21 3PY 0.27559 22 3PZ 0.46339 23 5 C 1S 1.99653 24 2S 0.59920 25 2PX 0.66627 26 2PY 0.67374 27 2PZ 0.54460 28 3S 0.59151 29 3PX 0.26380 30 3PY 0.40851 31 3PZ 0.44835 32 6 C 1S 1.99642 33 2S 0.59133 34 2PX 0.61558 35 2PY 0.67946 36 2PZ 0.54805 37 3S 0.61428 38 3PX 0.32320 39 3PY 0.40015 40 3PZ 0.42102 41 7 H 1S 0.54356 42 2S 0.26115 43 8 C 1S 1.99655 44 2S 0.60013 45 2PX 0.64075 46 2PY 0.69141 47 2PZ 0.55638 48 3S 0.58760 49 3PX 0.40190 50 3PY 0.28721 51 3PZ 0.42618 52 9 H 1S 0.54626 53 2S 0.26508 54 10 C 1S 1.99644 55 2S 0.59214 56 2PX 0.59603 57 2PY 0.69105 58 2PZ 0.56245 59 3S 0.60603 60 3PX 0.42854 61 3PY 0.23808 62 3PZ 0.48291 63 11 H 1S 0.54456 64 2S 0.26418 65 12 H 1S 0.54577 66 2S 0.26352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.483492 0.000007 0.000139 0.001824 0.003036 -0.020175 2 H 0.000007 0.484969 0.382708 -0.018246 -0.041130 0.001959 3 C 0.000139 0.382708 4.993094 0.516728 0.516309 -0.071621 4 C 0.001824 -0.018246 0.516728 4.964820 -0.067046 0.512953 5 C 0.003036 -0.041130 0.516309 -0.067046 4.999390 -0.018344 6 C -0.020175 0.001959 -0.071621 0.512953 -0.018344 4.971236 7 H -0.000071 -0.000861 -0.025966 0.385291 0.002308 -0.025980 8 C -0.036876 0.003325 -0.072539 -0.016723 0.510206 -0.067479 9 H -0.000127 -0.002099 -0.028082 0.002105 0.389420 0.000076 10 C 0.382698 0.000173 -0.022956 -0.066993 -0.074354 0.518979 11 H -0.000816 -0.000078 0.002491 -0.027534 0.000060 0.385753 12 H -0.001742 -0.000135 0.002608 0.000048 -0.027340 0.002146 7 8 9 10 11 12 1 H -0.000071 -0.036876 -0.000127 0.382698 -0.000816 -0.001742 2 H -0.000861 0.003325 -0.002099 0.000173 -0.000078 -0.000135 3 C -0.025966 -0.072539 -0.028082 -0.022956 0.002491 0.002608 4 C 0.385291 -0.016723 0.002105 -0.066993 -0.027534 0.000048 5 C 0.002308 0.510206 0.389420 -0.074354 0.000060 -0.027340 6 C -0.025980 -0.067479 0.000076 0.518979 0.385753 0.002146 7 H 0.468772 0.000019 -0.000091 0.002193 -0.000906 0.000005 8 C 0.000019 4.991976 -0.028538 0.514722 0.002306 0.387712 9 H -0.000091 -0.028538 0.477340 0.002725 0.000005 -0.001394 10 C 0.002193 0.514722 0.002725 4.989798 -0.026183 -0.027133 11 H -0.000906 0.002306 0.000005 -0.026183 0.473728 -0.000091 12 H 0.000005 0.387712 -0.001394 -0.027133 -0.000091 0.474607 Mulliken atomic charges: 1 1 H 0.188612 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 0.189407 29 Bq 0.000000 30 Bq 0.000000 31 C -0.192914 32 C -0.187225 33 C -0.192515 34 C -0.189504 35 H 0.195286 36 C -0.188111 37 H 0.188661 38 C -0.193669 39 H 0.191264 40 H 0.190708 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 -0.003507 32 C 0.008061 33 C -0.003854 34 C 0.001761 35 H 0.000000 36 C 0.002597 37 H 0.000000 38 C -0.005058 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3149.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0253 Y= 0.0957 Z= -0.0910 Tot= 0.1345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9888 YY= -31.3591 ZZ= -38.0546 XY= -0.6909 XZ= 3.3343 YZ= 1.1248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4787 YY= 3.1084 ZZ= -3.5871 XY= -0.6909 XZ= 3.3343 YZ= 1.1248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -198.5952 YYY= -183.2909 ZZZ= -367.3125 XYY= -63.9863 XXY= -67.0532 XXZ= -96.9090 XZZ= -53.3384 YZZ= -66.9296 YYZ= -96.2189 XYZ= 5.3290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.1724 YYYY= -969.2234 ZZZZ= -2500.1292 XXXY= -372.8959 XXXZ= -647.3888 YYYX= -354.9676 YYYZ= -583.4675 ZZZX= -676.4591 ZZZY= -700.9933 XXYY= -328.8606 XXZZ= -471.2217 YYZZ= -504.9672 XXYZ= -197.7292 YYXZ= -199.0993 ZZXY= -98.4374 N-N= 2.037789686947D+02 E-N=-9.440346309086D+02 KE= 2.304479159825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.219985 15.989569 2 O -11.219175 15.989215 3 O -11.215973 15.989048 4 O -11.214796 15.988509 5 O -11.206559 15.984661 6 O -11.205533 15.987812 7 O -1.149630 1.471017 8 O -1.014389 1.586857 9 O -1.006915 1.581861 10 O -0.821054 1.442100 11 O -0.817245 1.443881 12 O -0.708206 0.933083 13 O -0.638676 1.263754 14 O -0.612905 1.441415 15 O -0.591029 1.196507 16 O -0.576921 1.185970 17 O -0.510722 1.031655 18 O -0.490324 1.387018 19 O -0.468144 1.224995 20 O -0.332720 1.048741 21 O -0.325414 1.056291 22 V 0.145944 1.199881 23 V 0.151495 1.212533 24 V 0.237139 0.814650 25 V 0.287548 0.862658 26 V 0.292804 0.826488 27 V 0.328618 0.989210 28 V 0.331688 1.039444 29 V 0.347421 0.987348 30 V 0.359193 1.389677 31 V 0.487152 1.521563 32 V 0.492485 1.499687 33 V 0.507864 1.414766 34 V 0.526286 1.479954 35 V 0.767243 2.061872 36 V 0.771417 1.852989 37 V 0.783793 2.431682 38 V 0.841817 2.271772 39 V 0.851459 1.916180 40 V 0.920530 2.556758 41 V 0.925432 2.119383 42 V 0.930826 2.546027 43 V 0.934376 2.472599 44 V 0.935954 2.406592 45 V 0.978232 2.475277 46 V 0.990213 2.480995 47 V 1.002377 2.576549 48 V 1.005523 2.590838 49 V 1.072061 2.646238 50 V 1.174198 3.162129 51 V 1.184149 3.330084 52 V 1.197804 3.275442 53 V 1.232350 3.018136 54 V 1.250237 3.014765 55 V 1.302566 2.988649 56 V 1.323396 3.441147 57 V 1.371168 2.861145 58 V 1.394718 3.036596 59 V 1.493717 2.605157 60 V 1.501874 2.523225 61 V 1.527255 2.521116 62 V 1.552724 2.617624 63 V 1.599666 2.549375 64 V 1.794421 2.799038 65 V 1.852701 2.875801 66 V 2.264309 3.102153 Total kinetic energy from orbitals= 2.304479159825D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 10 12:18:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-5-1\SP\RHF\4-31G\C6H6\LMT09\10-Nov-2009\0\\#P Test IOp( 2/15=1,5/32=2,5/38=1) RHF/4-31G guess=read pop=full nosymm\\sto3g star ting orbital calc of bchdt Point 2 -- high level on model system.\\0,1 \H,0,0.2438575857,1.1235322082,1.6256076233\Bq,0,0.365994,0.235394,0.7 11838\Bq,0,-0.935727,0.660481,1.789731\Bq,0,-0.323129,2.285691,0.48417 9\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,0,2.2788 99,2.141164,1.366436\Bq,0,1.774786,3.806383,1.548284\Bq,0,3.415381,3.5 24574,0.15893\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,0,5.495493,3.727181,0.774 388\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,0,5.4 63634,1.714145,2.88783\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,0,5.836259,2.01648 4,4.931399\Bq,0,6.221698,3.449776,3.998138\H,0,3.8524853548,3.09181894 29,4.2620016083\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,0,3.71 7611,0.472056,4.20951\C,0,0.91001,2.742444,2.788282\H,0,1.880394,4.301 75,3.83826\C,0,0.975169,1.418853,2.399498\H,0,1.893799,-0.504464,2.780 608\H,0,0.086018,3.353573,2.48421\\Version=EM64L-GDVRevH.01\HF=-230.36 07039\RMSD=2.597e-09\Dipole=0.0099476,0.0376544,-0.0358128\Quadrupole= 0.3558697,2.3110306,-2.6669003,-0.5136771,2.4789365,0.8362637\PG=C01 [ X(C6H6)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue Nov 10 12:18:41 2009.