Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2536320.cx1/Gau-14848.inp -scrdir=/tmp/pbs.2536320.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 14849. 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 7-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_exc_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- #p oniom(b3lyp/6-31g(d):am1) pop=full geom=connectivity ------------------------------------------------------- 1/30=1,38=1,52=2,57=2/1; 2/12=2,17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,32=1,35=1,38=5/2; 6/7=3,28=1/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,32=1,35=1,38=5/2; 6/7=3,28=1/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Thu May 7 11:53:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -0.03509 1.01089 1.33042 L H 38 0. 0. H 0 0.36599 0.23539 0.71184 L H 0 -0.93573 0.66048 1.78973 L C 0 -0.32313 2.28569 0.48418 L H 0 -0.70253 3.04786 1.1323 L H 0 -1.04859 2.06031 -0.26935 L C 0 0.9839 2.79853 -0.20354 L H 0 1.33201 2.0518 -0.88628 L H 0 0.77291 3.70246 -0.73578 L C 0 2.09308 3.06007 0.85071 L H 0 2.2789 2.14116 1.36644 L H 0 1.77479 3.80638 1.54828 L C 0 3.41538 3.52457 0.15893 L H 0 3.29573 4.49196 -0.28237 L H 0 3.67095 2.8176 -0.6025 L C 0 4.54343 3.52888 1.22066 L H 0 5.49549 3.72718 0.77439 L H 0 4.36792 4.26017 1.98178 L C 0 4.45628 2.12745 1.79602 L H 0 3.4794 2.04699 2.22513 L H 0 4.57403 1.43414 0.98957 L C 0 5.46363 1.71415 2.88783 L H 0 5.10857 0.75807 3.2115 L H 0 6.45688 1.63119 2.49862 L C 0 5.52616 2.64649 4.12404 L H 0 5.83626 2.01648 4.9314 L H 0 6.2217 3.44978 3.99814 L C 0 4.17624 3.32193 4.39464 L H 31 0. 0. H 0 4.11433 3.56805 5.4341 L H 0 4.12313 4.21258 3.80404 L C 0 3.00369 2.48855 3.91428 H C 0 2.97279 1.09636 3.76187 H C 0 1.918 3.27291 3.54677 H C 0 1.93822 0.54866 2.96464 H H 0 3.71761 0.47206 4.20951 H C 0 0.91001 2.74244 2.78828 H H 0 1.88039 4.30175 3.83826 H C 0 0.97517 1.41885 2.3995 H H 0 1.8938 -0.50446 2.78061 H H 0 0.08602 3.35357 2.48421 H 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 Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035089 1.010887 1.330420 2 1 0 0.365994 0.235394 0.711838 3 1 0 -0.935727 0.660481 1.789731 4 6 0 -0.323129 2.285691 0.484179 5 1 0 -0.702530 3.047859 1.132295 6 1 0 -1.048587 2.060305 -0.269354 7 6 0 0.983896 2.798525 -0.203538 8 1 0 1.332005 2.051805 -0.886275 9 1 0 0.772907 3.702462 -0.735781 10 6 0 2.093084 3.060075 0.850709 11 1 0 2.278899 2.141164 1.366436 12 1 0 1.774786 3.806383 1.548284 13 6 0 3.415381 3.524574 0.158930 14 1 0 3.295725 4.491963 -0.282365 15 1 0 3.670954 2.817601 -0.602497 16 6 0 4.543434 3.528876 1.220662 17 1 0 5.495493 3.727181 0.774388 18 1 0 4.367924 4.260174 1.981779 19 6 0 4.456281 2.127451 1.796023 20 1 0 3.479403 2.046995 2.225133 21 1 0 4.574031 1.434144 0.989574 22 6 0 5.463634 1.714145 2.887830 23 1 0 5.108574 0.758074 3.211499 24 1 0 6.456876 1.631187 2.498615 25 6 0 5.526159 2.646486 4.124035 26 1 0 5.836259 2.016484 4.931399 27 1 0 6.221698 3.449776 3.998138 28 6 0 4.176245 3.321927 4.394635 29 1 0 4.114326 3.568051 5.434101 30 1 0 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 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742708 0.000000 4 C 1.556989 2.174957 2.172798 0.000000 5 H 2.152669 3.037842 2.487203 1.070000 0.000000 6 H 2.165117 2.508800 2.492404 1.070000 1.749182 7 C 2.566517 2.790942 3.497042 1.563415 2.165791 8 H 2.804673 2.605090 3.773513 2.161554 3.034152 9 H 3.488068 3.779119 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976620 2.563611 2.809786 11 H 2.575532 2.778428 3.564466 2.751330 3.125034 12 H 3.337351 3.928906 4.159552 2.801084 2.624024 13 C 4.426822 4.519201 5.458450 3.951845 4.258155 14 H 5.080678 5.262142 6.072810 4.307126 4.480261 15 H 4.553585 4.395228 5.621159 4.173307 4.710614 16 C 5.226393 5.343868 6.210695 5.076549 5.268712 17 H 6.186660 6.205502 7.196955 6.001540 6.245404 18 H 5.510777 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588004 4.958703 5.282141 20 H 3.771695 3.907080 4.648158 4.188931 4.436732 21 H 4.641046 4.384258 5.621053 4.996272 5.519650 22 C 5.758129 5.736513 6.577830 6.292124 6.548456 23 H 5.482667 5.386424 6.210034 6.267000 6.582943 24 H 6.625335 6.499204 7.489684 7.103154 7.425017 25 C 6.434823 6.639560 7.151864 6.898760 6.921573 26 H 6.960675 7.134478 7.587399 7.601862 7.632345 27 H 7.225807 7.444548 7.992869 7.519160 7.504634 28 C 5.697864 6.132511 6.324640 6.050605 5.875408 29 H 6.371572 6.888858 6.873022 6.770316 6.479061 30 H 5.801764 6.284571 6.501303 5.873979 5.637537 31 C 4.253700 4.721202 4.834720 4.782723 4.667795 32 C 3.868666 4.103575 4.399525 4.798002 4.922496 33 C 3.720687 4.435320 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779377 4.071496 35 H 4.760489 4.850057 5.248275 5.787482 5.970064 36 C 2.452930 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038437 4.491087 3.945375 38 C 1.526429 2.149387 2.144404 2.470917 2.659725 39 H 2.849551 2.676077 3.216388 4.239495 4.698602 40 H 2.614207 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496412 1.070000 1.749259 0.000000 10 C 3.481979 1.552464 2.147781 2.161592 0.000000 11 H 3.708707 2.138685 2.445261 3.020758 1.070000 12 H 3.784710 2.170291 3.033427 2.496300 1.070000 13 C 4.717470 2.563328 2.757165 2.795500 1.562942 14 H 4.978572 2.866793 3.189871 2.682072 2.186437 15 H 4.791508 2.716581 2.477429 3.033055 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522073 17 H 6.833217 4.708848 4.785323 4.958230 3.468031 18 H 6.264632 4.285286 4.724345 4.540960 2.809707 19 C 5.879954 4.062763 4.118440 4.738980 2.710739 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796189 4.750859 2.969517 22 C 7.245458 5.549819 5.606090 6.251950 4.161970 23 H 7.191855 5.730522 5.720836 6.561132 4.468301 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879411 4.761483 26 H 8.628491 7.108065 7.357641 7.784406 5.634933 27 H 8.543955 6.746316 7.051306 7.222407 5.206115 28 C 7.116414 5.622120 6.131144 6.168362 4.119167 29 H 7.839539 6.494208 7.070181 7.017877 5.034972 30 H 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 H 0.000000 12 H 1.749329 0.000000 13 C 2.159510 2.168242 0.000000 14 H 3.046102 2.476803 1.070000 0.000000 15 H 2.504412 3.032986 1.070000 1.745500 0.000000 16 C 2.659909 2.801742 1.549128 2.177936 2.142672 17 H 3.634893 3.801164 2.178693 2.557459 2.460100 18 H 3.038565 2.667997 2.184313 2.515887 3.040603 19 C 2.219398 3.173421 2.390711 3.355220 2.616475 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430953 3.711529 2.530284 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813794 4.454055 5.425443 4.566724 24 H 4.358600 5.249436 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272284 5.080470 26 H 5.037789 5.580750 5.559806 6.306001 5.996194 27 H 4.917721 5.089595 4.756104 5.288684 5.298281 28 C 3.763524 3.755452 4.308268 4.900880 5.047870 29 H 4.685157 4.542007 5.321451 5.848222 6.099202 30 H 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 C 0.000000 17 H 1.070001 0.000000 18 H 1.070000 1.735882 0.000000 19 C 1.517441 2.163986 2.142620 0.000000 20 H 2.082569 2.998717 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002232 1.070000 1.760796 22 C 2.630488 2.918898 2.916123 1.541955 2.118284 23 H 3.458346 3.860675 3.784901 2.074669 2.299659 24 H 2.982557 2.879307 3.397413 2.177681 3.018780 25 C 3.189661 3.519798 2.921431 2.614130 2.855596 26 H 4.210498 4.508142 3.986278 3.427424 3.588813 27 H 3.246105 3.316156 2.856383 3.116817 3.554085 28 C 3.201837 3.874382 2.595943 2.873670 2.611088 29 H 4.235415 4.862702 3.530138 3.927833 3.607522 30 H 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 H 0.000000 22 C 2.114987 0.000000 23 H 2.383224 1.070000 0.000000 24 H 2.420978 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099150 2.251927 2.540090 1.070001 27 H 3.978572 2.195418 3.017135 2.368785 1.070000 28 C 3.913617 2.552018 2.973616 3.413909 1.533529 29 H 4.951637 3.426528 3.718126 4.225643 2.135141 30 H 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 H 0.000000 27 H 1.753244 0.000000 28 C 2.178978 2.087447 0.000000 29 H 2.371734 2.552841 1.070000 0.000000 30 H 3.004764 2.241322 1.070000 1.752887 0.000000 31 C 3.046447 3.359551 1.516626 2.169956 2.058548 32 C 3.227055 4.018679 2.608034 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910834 2.410765 34 C 4.606230 5.275679 3.839879 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352938 3.784232 36 C 5.421061 5.493460 3.685710 4.236700 3.676579 37 H 4.697474 4.427001 2.557448 2.841738 2.244773 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738767 5.343888 5.316756 40 H 6.390760 6.320427 4.514497 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 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881138 -1.063126 -0.724132 2 1 0 -2.908802 -0.775855 -1.754477 3 1 0 -3.454360 -1.957420 -0.595469 4 6 0 -3.451212 0.075271 0.172129 5 1 0 -3.391126 -0.232384 1.195182 6 1 0 -4.472347 0.260401 -0.088471 7 6 0 -2.629613 1.391656 -0.018590 8 1 0 -2.732779 1.720704 -1.031499 9 1 0 -3.005610 2.143040 0.643942 10 6 0 -1.124175 1.146390 0.270622 11 1 0 -0.779353 0.390555 -0.403701 12 1 0 -0.987923 0.817834 1.279773 13 6 0 -0.295360 2.449684 0.031296 14 1 0 -0.541939 3.197203 0.756082 15 1 0 -0.514507 2.820691 -0.948105 16 6 0 1.209343 2.086244 0.091111 17 1 0 1.821127 2.920534 -0.181987 18 1 0 1.499238 1.759850 1.068008 19 6 0 1.310149 0.945934 -0.904960 20 1 0 0.677877 0.169855 -0.527026 21 1 0 0.950822 1.301710 -1.847938 22 6 0 2.692349 0.314233 -1.165923 23 1 0 2.472012 -0.531733 -1.782928 24 1 0 3.345565 0.989558 -1.677923 25 6 0 3.441915 -0.191816 0.092424 26 1 0 4.063449 -0.989674 -0.256888 27 1 0 4.042405 0.568502 0.546548 28 6 0 2.469784 -0.644819 1.188536 29 1 0 2.958111 -1.368634 1.807025 30 1 0 2.199372 0.211120 1.770898 31 6 0 1.151770 -1.141605 0.626221 32 6 0 0.936426 -1.685060 -0.646825 33 6 0 0.095625 -0.935608 1.504350 34 6 0 -0.398802 -1.743687 -1.115454 35 1 0 1.752183 -2.019587 -1.253071 36 6 0 -1.195884 -1.005529 1.057290 37 1 0 0.292503 -0.698830 2.529083 38 6 0 -1.441641 -1.292434 -0.271086 39 1 0 -0.614333 -2.109688 -2.097539 40 1 0 -2.008806 -0.822118 1.728423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 585.044556560 ECS= 7.075250744 EG= 0.725782894 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.845590198 EAtT= 87.439851509 There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.2854417063 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 11:53:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu May 7 11:53:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.756862721975608 DIIS: error= 3.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.756862721975608 IErMin= 1 ErrMin= 3.87D-02 ErrMax= 3.87D-02 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01 IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.39D-03 MaxDP=1.10D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.188744742442395 Delta-E= -0.568117979533 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.188744742442395 IErMin= 2 ErrMin= 1.07D-02 ErrMax= 1.07D-02 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 2.58D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.319D+00 0.132D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D+00 0.128D+01 RMSDP=2.60D-03 MaxDP=3.50D-02 DE=-5.68D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.145640370877231 Delta-E= -0.043104371565 Rises=F Damp=F DIIS: error= 9.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.145640370877231 IErMin= 3 ErrMin= 9.96D-04 ErrMax= 9.96D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03 Coeff-Com: 0.903D-01-0.438D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.894D-01-0.434D+00 0.134D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=4.04D-03 DE=-4.31D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.144923451338968 Delta-E= -0.000716919538 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.144923451338968 IErMin= 4 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: -0.154D-01 0.821D-01-0.371D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.820D-01-0.371D+00 0.130D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=9.10D-05 MaxDP=1.29D-03 DE=-7.17D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.144891296867172 Delta-E= -0.000032154472 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.144891296867172 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 5.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.143D-01-0.239D-01-0.254D+00 0.127D+01 Coeff: -0.318D-02 0.143D-01-0.239D-01-0.254D+00 0.127D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=5.88D-04 DE=-3.22D-05 OVMax= 0.00D+00 Cycle 6 Pass 2 IDiag 1: RMSDP=3.01D-05 MaxDP=5.88D-04 DE=-3.22D-05 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.144891296867 A.U. after 6 cycles Convg = 0.3009D-04 -V/T = 1.0010 KE=-1.446713403673D+02 PE=-1.155654603397D+03 EE= 6.201853933550D+02 Leave Link 502 at Thu May 7 11:53:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55975 -1.40358 -1.34897 -1.25465 -1.20852 Alpha occ. eigenvalues -- -1.14801 -1.08349 -1.07284 -0.92962 -0.92572 Alpha occ. eigenvalues -- -0.86870 -0.81793 -0.80567 -0.76512 -0.75151 Alpha occ. eigenvalues -- -0.63343 -0.61796 -0.61406 -0.59844 -0.58518 Alpha occ. eigenvalues -- -0.56741 -0.55669 -0.54004 -0.53287 -0.52475 Alpha occ. eigenvalues -- -0.51609 -0.50703 -0.48618 -0.48190 -0.47661 Alpha occ. eigenvalues -- -0.46706 -0.45564 -0.45191 -0.44680 -0.43992 Alpha occ. eigenvalues -- -0.42977 -0.42176 -0.41710 -0.41078 -0.40630 Alpha occ. eigenvalues -- -0.39911 -0.39326 -0.34075 -0.31544 Alpha virt. eigenvalues -- 0.01554 0.02032 0.09988 0.13661 0.13939 Alpha virt. eigenvalues -- 0.14074 0.14326 0.14600 0.15030 0.15184 Alpha virt. eigenvalues -- 0.15229 0.15566 0.15843 0.16105 0.16246 Alpha virt. eigenvalues -- 0.16465 0.16721 0.17034 0.17116 0.17430 Alpha virt. eigenvalues -- 0.17950 0.18002 0.18091 0.18420 0.18508 Alpha virt. eigenvalues -- 0.18669 0.18807 0.18995 0.19124 0.19290 Alpha virt. eigenvalues -- 0.19384 0.19446 0.19633 0.19742 0.19920 Alpha virt. eigenvalues -- 0.20174 0.20496 0.20598 0.20825 0.21144 Alpha virt. eigenvalues -- 0.21240 0.21401 0.21818 0.22509 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55975 -1.40358 -1.34897 -1.25465 -1.20852 1 1 C 1S 0.16554 -0.28230 0.04314 0.30761 0.18368 2 1PX 0.04553 -0.03349 -0.02885 -0.02460 0.05608 3 1PY 0.01712 -0.03652 0.03745 0.05224 -0.03431 4 1PZ 0.03256 -0.04937 0.00967 0.04034 -0.00880 5 2 H 1S 0.05602 -0.09586 0.01808 0.11070 0.07333 6 3 H 1S 0.05156 -0.09307 0.00998 0.10998 0.07196 7 4 C 1S 0.14219 -0.27791 0.15001 0.35179 -0.03817 8 1PX 0.04322 -0.05629 0.02675 0.02977 -0.00903 9 1PY -0.00692 0.01253 0.03505 -0.01919 -0.06615 10 1PZ -0.00931 0.02319 -0.00961 -0.03785 -0.02458 11 5 H 1S 0.06378 -0.11175 0.04968 0.12516 -0.02280 12 6 H 1S 0.03986 -0.08843 0.05202 0.12961 -0.01365 13 7 C 1S 0.14634 -0.22112 0.24915 0.17115 -0.19066 14 1PX 0.03042 -0.00305 0.04443 -0.06853 -0.03212 15 1PY -0.03421 0.05903 -0.01480 -0.07025 -0.00180 16 1PZ 0.00723 -0.00818 0.00801 -0.00161 -0.01859 17 8 H 1S 0.05114 -0.07694 0.09424 0.06153 -0.06545 18 9 H 1S 0.04596 -0.07138 0.09124 0.05517 -0.07719 19 10 C 1S 0.22844 -0.14283 0.30563 -0.11421 -0.18983 20 1PX 0.00681 0.06520 0.00480 -0.09634 0.03985 21 1PY -0.02945 0.02985 0.07681 -0.03830 -0.01641 22 1PZ -0.00719 0.00055 -0.02705 -0.00251 -0.02483 23 11 H 1S 0.15226 -0.06641 0.09240 -0.05584 -0.02326 24 12 H 1S 0.11642 -0.06621 0.08727 -0.05687 -0.10665 25 13 C 1S 0.14378 0.02028 0.37790 -0.26372 -0.06025 26 1PX 0.00655 0.05012 0.02983 -0.04216 0.05809 27 1PY -0.04425 0.00505 -0.06299 0.03280 0.01898 28 1PZ 0.00052 -0.00702 -0.00200 -0.00192 -0.01805 29 14 H 1S 0.04414 0.00175 0.12778 -0.08988 -0.03063 30 15 H 1S 0.05180 0.00693 0.14181 -0.09406 -0.01816 31 16 C 1S 0.15011 0.15419 0.35449 -0.22284 0.10489 32 1PX -0.02299 0.01555 -0.06670 0.07164 0.02587 33 1PY -0.03540 -0.04117 -0.02412 -0.00792 -0.02832 34 1PZ -0.01671 -0.02556 -0.03769 0.01197 -0.04348 35 17 H 1S 0.04438 0.05445 0.11989 -0.07287 0.04404 36 18 H 1S 0.06378 0.06815 0.11783 -0.06520 0.01812 37 19 C 1S 0.20046 0.24790 0.26740 -0.06251 0.22791 38 1PX -0.00692 0.05206 -0.00751 0.08386 0.03553 39 1PY -0.01888 -0.01914 0.07000 -0.06425 -0.00354 40 1PZ 0.03116 0.02201 0.03715 -0.03419 -0.01536 41 20 H 1S 0.15292 0.10210 0.06414 -0.05214 0.07625 42 21 H 1S 0.06767 0.07878 0.10688 -0.03541 0.09067 43 22 C 1S 0.14404 0.29617 0.12750 0.23555 0.19947 44 1PX -0.03072 -0.02267 -0.03118 0.05089 -0.04602 45 1PY -0.00563 -0.01066 0.03438 -0.03939 0.02135 46 1PZ 0.02958 0.05922 0.01073 0.05874 -0.01570 47 23 H 1S 0.06367 0.11464 0.03170 0.08578 0.08959 48 24 H 1S 0.04227 0.09650 0.05035 0.08314 0.07626 49 25 C 1S 0.12740 0.30394 0.03686 0.37419 -0.02963 50 1PX -0.04257 -0.07009 -0.00308 -0.04434 0.00976 51 1PY -0.00181 0.00104 0.02337 -0.00608 0.03365 52 1PZ -0.00065 -0.00524 -0.02471 0.00297 -0.07927 53 26 H 1S 0.04167 0.10381 0.00907 0.13869 -0.00798 54 27 H 1S 0.04066 0.10349 0.01775 0.13526 -0.01368 55 28 C 1S 0.17352 0.29275 -0.07091 0.26819 -0.26154 56 1PX -0.04176 -0.00669 0.04262 0.06361 0.05171 57 1PY -0.00041 0.01378 0.02907 0.02267 0.01689 58 1PZ -0.03656 -0.06533 0.00026 -0.05851 -0.01609 59 29 H 1S 0.05243 0.09355 -0.02858 0.09677 -0.10221 60 30 H 1S 0.07254 0.11009 -0.01643 0.08541 -0.11057 61 31 C 1S 0.32262 0.22021 -0.24728 -0.02913 -0.22157 62 1PX -0.05511 0.07210 0.05951 0.12579 -0.00559 63 1PY 0.01713 0.02859 0.02936 0.02242 -0.04824 64 1PZ -0.02136 -0.01479 0.00367 0.01261 -0.15996 65 32 C 1S 0.26479 0.12727 -0.22695 -0.09095 0.20973 66 1PX -0.04712 0.05122 0.05244 0.06423 -0.09349 67 1PY 0.04837 0.03573 -0.00795 -0.00092 -0.00983 68 1PZ 0.05411 0.03425 -0.04874 -0.00927 -0.09288 69 33 C 1S 0.30102 0.00745 -0.22717 -0.16543 -0.34959 70 1PX -0.01592 0.09668 -0.00945 0.03890 -0.02664 71 1PY -0.00134 -0.00097 0.03385 0.00459 -0.01305 72 1PZ -0.09057 -0.00477 0.06049 0.03807 0.00415 73 34 C 1S 0.24616 -0.06141 -0.20662 -0.10311 0.39097 74 1PX 0.00877 0.07374 -0.02777 -0.03938 -0.00602 75 1PY 0.04214 -0.01320 -0.00815 -0.00715 0.01850 76 1PZ 0.07635 -0.02152 -0.05803 -0.03108 0.02695 77 35 H 1S 0.07595 0.06256 -0.05795 -0.00236 0.08121 78 36 C 1S 0.32315 -0.20928 -0.15693 -0.10262 -0.13096 79 1PX 0.05588 0.04310 -0.07272 -0.09375 -0.08999 80 1PY 0.01139 -0.00884 0.03885 -0.00053 -0.04688 81 1PZ -0.06635 0.05929 0.02032 -0.01625 -0.10845 82 37 H 1S 0.08396 0.01059 -0.06222 -0.04339 -0.14271 83 38 C 1S 0.31960 -0.27069 -0.14214 0.02847 0.26776 84 1PX 0.04857 0.05200 -0.07894 -0.12796 0.02131 85 1PY 0.02894 -0.03354 0.03512 0.01848 -0.04909 86 1PZ 0.03989 -0.02804 -0.01631 -0.02870 -0.11404 87 39 H 1S 0.06344 -0.02124 -0.05580 -0.02213 0.14305 88 40 H 1S 0.10055 -0.09279 -0.02278 0.00083 -0.05883 6 7 8 9 10 O O O O O Eigenvalues -- -1.14801 -1.08349 -1.07284 -0.92962 -0.92572 1 1 C 1S -0.09804 0.35209 -0.03878 -0.29770 0.18187 2 1PX -0.04646 -0.01963 0.10901 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8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.869301 0.000000 0.000000 0.000000 38 C 0.000000 4.092265 0.000000 0.000000 39 H 0.000000 0.000000 0.865271 0.000000 40 H 0.000000 0.000000 0.000000 0.861554 Mulliken atomic charges: 1 1 C -0.116537 2 H 0.089579 3 H 0.089431 4 C -0.162401 5 H 0.082488 6 H 0.079627 7 C -0.156378 8 H 0.078669 9 H 0.077494 10 C -0.201992 11 H 0.119520 12 H 0.102274 13 C -0.161117 14 H 0.075083 15 H 0.075583 16 C -0.151374 17 H 0.076582 18 H 0.079760 19 C -0.205561 20 H 0.128018 21 H 0.076609 22 C -0.158335 23 H 0.077866 24 H 0.076918 25 C -0.154710 26 H 0.076999 27 H 0.080389 28 C -0.121779 29 H 0.090952 30 H 0.089236 31 C -0.063519 32 C -0.122828 33 C -0.158539 34 C -0.132254 35 H 0.143001 36 C -0.110365 37 H 0.130699 38 C -0.092265 39 H 0.134729 40 H 0.138446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062474 2 H 0.000000 3 H 0.000000 4 C -0.000286 5 H 0.000000 6 H 0.000000 7 C -0.000215 8 H 0.000000 9 H 0.000000 10 C 0.019802 11 H 0.000000 12 H 0.000000 13 C -0.010450 14 H 0.000000 15 H 0.000000 16 C 0.004967 17 H 0.000000 18 H 0.000000 19 C -0.000934 20 H 0.000000 21 H 0.000000 22 C -0.003551 23 H 0.000000 24 H 0.000000 25 C 0.002679 26 H 0.000000 27 H 0.000000 28 C 0.058408 29 H 0.000000 30 H 0.000000 31 C -0.063519 32 C 0.020173 33 C -0.027840 34 C 0.002476 35 H 0.000000 36 C 0.028081 37 H 0.000000 38 C -0.092265 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2185 Y= -0.0692 Z= 0.1077 Tot= 0.2532 N-N= 6.802854417063D+02 E-N=-1.155652782836D+03 KE=-1.446713403673D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559754 -2.638852 2 O -1.403582 -2.456385 3 O -1.348969 -2.435196 4 O -1.254647 -2.291094 5 O -1.208516 -2.286617 6 O -1.148011 -2.250458 7 O -1.083488 -2.098849 8 O -1.072839 -2.123825 9 O -0.929622 -1.923814 10 O -0.925720 -1.922142 11 O -0.868698 -1.878241 12 O -0.817928 -1.811634 13 O -0.805666 -1.721970 14 O -0.765116 -1.682389 15 O -0.751510 -1.633762 16 O -0.633432 -1.531129 17 O -0.617961 -1.525193 18 O -0.614061 -1.524570 19 O -0.598440 -1.536304 20 O -0.585183 -1.474668 21 O -0.567415 -1.527588 22 O -0.556685 -1.504200 23 O -0.540036 -1.489083 24 O -0.532866 -1.380196 25 O -0.524751 -1.414091 26 O -0.516086 -1.439644 27 O -0.507033 -1.418995 28 O -0.486181 -1.359185 29 O -0.481899 -1.364548 30 O -0.476612 -1.479028 31 O -0.467058 -1.470255 32 O -0.455640 -1.319520 33 O -0.451913 -1.306328 34 O -0.446803 -1.324533 35 O -0.439917 -1.390909 36 O -0.429769 -1.426180 37 O -0.421758 -1.328183 38 O -0.417095 -1.289776 39 O -0.410780 -1.272385 40 O -0.406302 -1.387397 41 O -0.399109 -1.268409 42 O -0.393255 -1.363830 43 O -0.340752 -1.567924 44 O -0.315445 -1.496393 45 V 0.015543 -1.488918 46 V 0.020324 -1.519306 47 V 0.099885 -1.444522 48 V 0.136609 -1.317590 49 V 0.139389 -1.252686 50 V 0.140735 -1.345663 51 V 0.143258 -1.292163 52 V 0.146004 -1.283995 53 V 0.150303 -1.258347 54 V 0.151838 -1.088177 55 V 0.152286 -1.101969 56 V 0.155659 -1.107690 57 V 0.158425 -1.083557 58 V 0.161052 -1.050789 59 V 0.162464 -1.239353 60 V 0.164654 -1.111748 61 V 0.167212 -1.229504 62 V 0.170342 -1.079792 63 V 0.171161 -1.075995 64 V 0.174301 -1.131586 65 V 0.179504 -1.158457 66 V 0.180019 -1.001150 67 V 0.180910 -1.056815 68 V 0.184197 -1.008978 69 V 0.185085 -0.978867 70 V 0.186694 -0.950210 71 V 0.188073 -1.069501 72 V 0.189951 -1.054995 73 V 0.191235 -0.942381 74 V 0.192897 -1.128190 75 V 0.193838 -1.060866 76 V 0.194464 -0.985925 77 V 0.196331 -0.986451 78 V 0.197423 -0.984502 79 V 0.199205 -0.961974 80 V 0.201740 -1.220341 81 V 0.204963 -1.105126 82 V 0.205978 -1.027874 83 V 0.208246 -1.011629 84 V 0.211436 -1.238226 85 V 0.212403 -1.230084 86 V 0.214013 -0.959956 87 V 0.218182 -0.955130 88 V 0.225091 -1.279529 Total kinetic energy from orbitals=-1.446713403673D+02 Leave Link 601 at Thu May 7 11:53:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 11:53:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7789686947 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 11:53:50 2009, MaxMem= 157286400 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= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99409 NTot= 99441 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Thu May 7 11:53:51 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 11:53:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.288285840855 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu May 7 11:53:52 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14873719. IEnd= 149836 IEndB= 149836 NGot= 157286400 MDV= 143364052 LenX= 143364052 LenY= 143353207 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. Cycle 1 Pass 1 IDiag 1: E= -232.068149744035 DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.068149744035 IErMin= 1 ErrMin= 4.56D-02 ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.239 Goal= None Shift= 0.000 GapD= 0.239 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.71D-03 MaxDP=1.29D-01 OVMax= 1.62D-01 Cycle 2 Pass 1 IDiag 1: E= -232.146696508341 Delta-E= -0.078546764306 Rises=F Damp=T DIIS: error= 5.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.146696508341 IErMin= 2 ErrMin= 5.78D-03 ErrMax= 5.78D-03 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 1.43D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02 Coeff-Com: 0.179D-01 0.982D+00 Coeff-En: 0.200D-01 0.980D+00 Coeff: 0.181D-01 0.982D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=2.46D-02 DE=-7.85D-02 OVMax= 9.41D-02 Cycle 3 Pass 1 IDiag 1: E= -232.233000893021 Delta-E= -0.086304384681 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.233000893021 IErMin= 3 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: -0.295D-01 0.296D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.285D-01 0.286D+00 0.743D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.13D-04 MaxDP=9.04D-03 DE=-8.63D-02 OVMax= 2.76D-02 Cycle 4 Pass 1 IDiag 1: E= -232.233584488086 Delta-E= -0.000583595065 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.233584488086 IErMin= 3 ErrMin= 3.53D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 9.34D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: -0.189D-01 0.110D+00 0.458D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.183D-01 0.106D+00 0.456D+00 0.456D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=5.95D-03 DE=-5.84D-04 OVMax= 1.74D-02 Cycle 5 Pass 1 IDiag 1: E= -232.234629382275 Delta-E= -0.001044894189 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.234629382275 IErMin= 5 ErrMin= 8.09D-04 ErrMax= 8.09D-04 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 9.34D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03 Coeff-Com: -0.471D-02 0.878D-02 0.104D+00 0.229D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.134D-01 0.987D+00 Coeff: -0.467D-02 0.871D-02 0.103D+00 0.227D+00 0.666D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=1.11D-03 DE=-1.04D-03 OVMax= 3.26D-03 Cycle 6 Pass 1 IDiag 1: E= -232.234688799779 Delta-E= -0.000059417504 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.234688799779 IErMin= 6 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03 0.846D-03 0.172D-01 0.406D-01 0.139D+00 0.803D+00 Coeff: -0.785D-03 0.846D-03 0.172D-01 0.406D-01 0.139D+00 0.803D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.34D-04 DE=-5.94D-05 OVMax= 2.42D-04 Cycle 7 Pass 1 IDiag 1: E= -232.234688833687 Delta-E= -0.000000033908 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.234688833687 IErMin= 7 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04-0.324D-03 0.681D-03 0.327D-02 0.230D-01 0.493D+00 Coeff-Com: 0.480D+00 Coeff: -0.396D-04-0.324D-03 0.681D-03 0.327D-02 0.230D-01 0.493D+00 Coeff: 0.480D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=7.29D-05 DE=-3.39D-08 OVMax= 1.33D-04 SCF Done: E(RB3LYP) = -232.234688834 A.U. after 7 cycles Convg = 0.2583D-05 -V/T = 2.0096 KE= 2.300228055534D+02 PE=-9.449642356230D+02 EE= 2.789277725411D+02 Leave Link 502 at Thu May 7 11:54:07 2009, MaxMem= 157286400 cpu: 12.5 (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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19112 -10.19059 -10.18757 -10.18650 -10.17932 Alpha occ. eigenvalues -- -10.17865 -0.84804 -0.74325 -0.73742 -0.60001 Alpha occ. eigenvalues -- -0.59674 -0.51989 -0.46198 -0.43726 -0.42311 Alpha occ. eigenvalues -- -0.41235 -0.36782 -0.34389 -0.32867 -0.24676 Alpha occ. eigenvalues -- -0.24052 Alpha virt. eigenvalues -- -0.00049 0.00432 0.09598 0.13704 0.14881 Alpha virt. eigenvalues -- 0.16231 0.17874 0.17955 0.19870 0.29900 Alpha virt. eigenvalues -- 0.30414 0.31707 0.33161 0.47467 0.52819 Alpha virt. eigenvalues -- 0.53914 0.54893 0.55841 0.59211 0.59754 Alpha virt. eigenvalues -- 0.59936 0.60401 0.61332 0.63124 0.64473 Alpha virt. eigenvalues -- 0.66836 0.67185 0.73929 0.83565 0.84005 Alpha virt. eigenvalues -- 0.85275 0.86444 0.87428 0.93596 0.93833 Alpha virt. eigenvalues -- 0.94568 0.96258 1.06156 1.07516 1.08890 Alpha virt. eigenvalues -- 1.13818 1.19931 1.30117 1.33876 1.39480 Alpha virt. eigenvalues -- 1.41298 1.51955 1.53474 1.54084 1.57078 Alpha virt. eigenvalues -- 1.77387 1.79428 1.79683 1.86348 1.95929 Alpha virt. eigenvalues -- 1.98538 2.06063 2.07075 2.14549 2.14825 Alpha virt. eigenvalues -- 2.15629 2.16880 2.32329 2.33398 2.34371 Alpha virt. eigenvalues -- 2.52933 2.56023 2.63204 2.69507 2.72480 Alpha virt. eigenvalues -- 2.72848 2.74102 2.75785 3.01281 3.38814 Alpha virt. eigenvalues -- 4.08570 4.12113 4.12916 4.32637 4.33856 Alpha virt. eigenvalues -- 4.64735 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19112 -10.19059 -10.18757 -10.18650 -10.17932 1 1 H 1S -0.00004 -0.00006 -0.00044 0.00006 -0.00001 2 2S 0.00048 -0.00081 0.00090 0.00056 0.00022 3 2 H 1S -0.00005 0.00003 0.00007 -0.00044 -0.00002 4 2S 0.00006 0.00092 0.00058 0.00099 0.00014 5 3 C 1S 0.02925 0.05493 -0.00223 0.99012 -0.02727 6 2S 0.00122 0.00222 -0.00040 0.04958 -0.00171 7 2PX 0.00006 0.00008 0.00004 -0.00024 0.00022 8 2PY 0.00008 0.00012 0.00000 -0.00005 -0.00002 9 2PZ 0.00019 0.00024 0.00003 -0.00007 -0.00013 10 3S 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0.07728 1.77763 -0.99192 -0.76791 -0.53960 52 2PX -0.00604 0.02088 0.13129 -0.11217 -0.14969 53 2PY -0.04546 0.01136 -0.00568 0.02645 0.05024 54 2PZ -0.08452 0.03336 0.00722 0.05252 0.06730 55 3S -3.47767 0.56709 -0.51883 -0.41705 -0.58085 56 3PX -0.23826 -0.01592 -0.13231 0.08410 0.12482 57 3PY -0.67141 -0.01262 -0.03034 -0.01924 -0.07570 58 3PZ -1.83205 -0.04129 -0.04005 -0.07327 -0.13862 59 4XX -0.57955 -0.95825 0.65315 0.46848 0.38632 60 4YY 0.26219 -1.04353 0.62685 0.52032 0.35962 61 4ZZ 0.41896 -1.05203 0.60548 0.51000 0.40212 62 4XY 0.21410 -0.01451 0.03759 -0.03354 -0.06836 63 4XZ 0.20542 -0.00262 0.09458 -0.09340 -0.13673 64 4YZ 0.02606 -0.00320 -0.02968 0.01816 0.03226 65 7 H 1S 0.25793 0.12244 0.05675 -0.09054 -0.06067 66 2S 0.33660 -0.20632 -0.08451 0.12677 0.12563 67 8 C 1S 0.06268 -0.11015 0.04713 -0.31541 0.18713 68 2S -0.02814 0.81924 -0.25797 1.97653 -1.08139 69 2PX -0.08836 0.02034 0.13847 0.02084 -0.02186 70 2PY 0.00703 -0.02039 0.03143 0.01056 -0.03412 71 2PZ 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0.02645 92 3PZ 0.00068 -0.00147 0.01976 0.00249 0.00386 93 4XX -0.00002 0.00001 -0.00062 0.00006 -0.00006 94 4YY 0.00000 0.00000 -0.00038 -0.00001 0.00005 95 4ZZ 0.00000 -0.00026 0.00338 0.00041 0.00060 96 4XY 0.00000 0.00000 0.00003 0.00005 0.00003 97 4XZ 0.00000 -0.00002 0.00028 0.00165 0.00006 98 4YZ 0.00000 -0.00003 0.00031 0.00004 0.00142 99 11 H 1S -0.00074 0.00000 0.00000 0.00000 0.00000 100 2S -0.00360 0.00000 0.00014 -0.00001 0.00003 101 12 H 1S 0.00000 -0.00220 0.03325 0.05987 0.00328 102 2S 0.00002 -0.00117 0.01140 0.03762 0.00209 71 72 73 74 75 71 2PZ 0.42217 72 3S 0.00000 0.21207 73 3PX 0.00000 0.00000 0.04293 74 3PY 0.00000 0.00000 0.00000 0.14599 75 3PZ 0.07084 0.00000 0.00000 0.00000 0.04540 76 4XX 0.00000 0.00064 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00656 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00096 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00045 -0.00418 -0.00172 0.00006 -0.00059 83 2S -0.00633 -0.01375 -0.00677 0.00021 -0.00441 84 10 C 1S -0.00277 0.00027 -0.00011 -0.00005 -0.00117 85 2S 0.04040 0.00783 0.00018 0.00097 0.01905 86 2PX 0.00517 0.00264 0.00596 -0.00040 0.00106 87 2PY 0.00956 0.00138 0.00015 0.02776 0.00325 88 2PZ 0.08196 0.02688 0.00370 0.00384 0.01048 89 3S 0.03188 -0.00354 -0.00127 0.00059 0.01395 90 3PX 0.00109 0.00276 0.00819 -0.00051 0.00024 91 3PY 0.00445 0.00124 0.00007 0.04615 0.00252 92 3PZ 0.01275 0.01182 0.00220 0.00285 0.00062 93 4XX -0.00143 -0.00191 -0.00011 -0.00003 -0.00135 94 4YY -0.00076 -0.00049 -0.00001 -0.00020 -0.00026 95 4ZZ 0.00119 0.00350 0.00029 0.00038 0.00019 96 4XY 0.00008 0.00001 0.00000 0.00002 0.00001 97 4XZ 0.00066 0.00003 0.00028 0.00001 0.00003 98 4YZ 0.00060 0.00012 0.00000 0.00111 0.00006 99 11 H 1S 0.00000 0.00009 -0.00003 0.00000 0.00024 100 2S 0.00049 0.00108 -0.00028 0.00007 0.00254 101 12 H 1S 0.04006 0.04019 0.02442 0.00152 0.01578 102 2S 0.02526 0.02493 0.02048 0.00136 0.01310 76 77 78 79 80 76 4XX 0.00122 77 4YY 0.00002 0.00090 78 4ZZ -0.00017 0.00006 0.00104 79 4XY 0.00000 0.00000 0.00000 0.00054 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00172 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00003 0.00000 0.00006 0.00001 0.00010 83 2S -0.00068 0.00012 0.00073 0.00002 0.00029 84 10 C 1S 0.00001 0.00000 -0.00025 0.00000 -0.00003 85 2S -0.00064 -0.00034 0.00321 0.00001 0.00026 86 2PX 0.00006 -0.00004 0.00052 0.00007 0.00162 87 2PY -0.00009 0.00005 0.00056 0.00006 0.00005 88 2PZ -0.00153 -0.00065 0.00101 0.00005 0.00040 89 3S -0.00169 -0.00050 0.00302 0.00001 0.00019 90 3PX -0.00007 -0.00009 0.00006 0.00004 0.00047 91 3PY -0.00018 -0.00016 0.00047 0.00006 0.00000 92 3PZ -0.00172 -0.00020 0.00042 0.00001 0.00003 93 4XX 0.00003 0.00001 -0.00003 0.00000 -0.00001 94 4YY 0.00001 0.00002 -0.00007 0.00000 -0.00001 95 4ZZ -0.00003 -0.00007 -0.00001 -0.00001 -0.00005 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00001 -0.00005 -0.00001 -0.00022 98 4YZ -0.00001 0.00001 0.00002 -0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00171 -0.00074 0.00003 0.00030 0.00442 102 2S 0.00217 -0.00058 0.00013 0.00006 0.00094 81 82 83 84 85 81 4YZ 0.00055 82 9 H 1S 0.00000 0.22001 83 2S 0.00002 0.11423 0.15982 84 10 C 1S -0.00003 0.00000 0.00000 2.05250 85 2S 0.00030 0.00000 0.00018 -0.01388 0.32917 86 2PX 0.00004 0.00000 0.00011 0.00000 0.00000 87 2PY 0.00136 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00055 0.00000 0.00052 0.00000 0.00000 89 3S 0.00008 0.00012 0.00155 -0.03075 0.20918 90 3PX -0.00001 -0.00004 -0.00011 0.00000 0.00000 91 3PY 0.00099 0.00001 0.00017 0.00000 0.00000 92 3PZ 0.00006 0.00031 0.00323 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00002 -0.00158 0.00124 94 4YY 0.00000 0.00000 0.00000 -0.00094 -0.01026 95 4ZZ 0.00001 0.00000 0.00000 -0.00129 -0.00327 96 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 100 2S 0.00000 0.00000 0.00002 0.00020 -0.00283 101 12 H 1S 0.00017 -0.00002 -0.00102 0.00000 -0.00022 102 2S 0.00003 -0.00101 -0.00505 0.00024 -0.00328 86 87 88 89 90 86 2PX 0.41341 87 2PY 0.00000 0.33895 88 2PZ 0.00000 0.00000 0.41675 89 3S 0.00000 0.00000 0.00000 0.22935 90 3PX 0.07458 0.00000 0.00000 0.00000 0.05031 91 3PY 0.00000 0.12121 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.07952 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00257 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00661 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00295 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 -0.00011 -0.00007 -0.00052 -0.00370 -0.00078 100 2S -0.00136 -0.00100 -0.00774 -0.01193 -0.00221 101 12 H 1S -0.00005 -0.00006 -0.00068 -0.00415 0.00013 102 2S -0.00086 -0.00083 -0.00968 -0.01393 -0.00002 91 92 93 94 95 91 3PY 0.14120 92 3PZ 0.00000 0.05447 93 4XX 0.00000 0.00000 0.00164 94 4YY 0.00000 0.00000 -0.00003 0.00096 95 4ZZ 0.00000 0.00000 -0.00026 0.00006 0.00124 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 -0.00037 -0.00146 -0.00002 0.00001 0.00008 100 2S -0.00102 -0.00757 -0.00051 0.00012 0.00082 101 12 H 1S -0.00006 -0.00233 -0.00001 0.00000 0.00007 102 2S -0.00074 -0.01062 -0.00003 0.00012 0.00011 96 97 98 99 100 96 4XY 0.00038 97 4XZ 0.00000 0.00115 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00000 0.00001 0.00002 0.21864 100 2S -0.00003 -0.00003 0.00009 0.11124 0.15016 101 12 H 1S 0.00000 0.00005 0.00001 0.00000 0.00000 102 2S 0.00001 0.00025 0.00002 0.00000 -0.00018 101 102 101 12 H 1S 0.21991 102 2S 0.11423 0.16039 Gross orbital populations: 1 1 1 H 1S 0.52721 2 2S 0.34600 3 2 H 1S 0.52930 4 2S 0.34282 5 3 C 1S 1.99186 6 2S 0.71015 7 2PX 0.74549 8 2PY 0.59252 9 2PZ 0.73447 10 3S 0.51264 11 3PX 0.25165 12 3PY 0.37936 13 3PZ 0.20179 14 4XX 0.00658 15 4YY -0.01893 16 4ZZ -0.00081 17 4XY 0.00532 18 4XZ 0.01177 19 4YZ 0.00570 20 4 C 1S 1.99186 21 2S 0.71039 22 2PX 0.75111 23 2PY 0.59629 24 2PZ 0.72317 25 3S 0.52505 26 3PX 0.19759 27 3PY 0.39002 28 3PZ 0.24173 29 4XX 0.00683 30 4YY -0.01962 31 4ZZ -0.00065 32 4XY 0.00560 33 4XZ 0.01223 34 4YZ 0.00501 35 5 C 1S 1.99187 36 2S 0.71361 37 2PX 0.77405 38 2PY 0.57634 39 2PZ 0.74708 40 3S 0.49254 41 3PX 0.17400 42 3PY 0.42030 43 3PZ 0.22364 44 4XX 0.00009 45 4YY -0.02296 46 4ZZ 0.01192 47 4XY 0.00658 48 4XZ 0.01126 49 4YZ 0.00302 50 6 C 1S 1.99186 51 2S 0.71032 52 2PX 0.74480 53 2PY 0.58992 54 2PZ 0.72857 55 3S 0.53043 56 3PX 0.18096 57 3PY 0.40109 58 3PZ 0.25390 59 4XX 0.00019 60 4YY -0.02014 61 4ZZ 0.00830 62 4XY 0.00648 63 4XZ 0.00996 64 4YZ 0.00419 65 7 H 1S 0.53739 66 2S 0.32771 67 8 C 1S 1.99187 68 2S 0.71389 69 2PX 0.76815 70 2PY 0.57599 71 2PZ 0.75700 72 3S 0.48908 73 3PX 0.20057 74 3PY 0.41447 75 3PZ 0.19556 76 4XX 0.00643 77 4YY -0.02306 78 4ZZ 0.00247 79 4XY 0.00460 80 4XZ 0.01481 81 4YZ 0.00478 82 9 H 1S 0.54031 83 2S 0.33253 84 10 C 1S 1.99187 85 2S 0.70966 86 2PX 0.73417 87 2PY 0.58346 88 2PZ 0.74898 89 3S 0.51486 90 3PX 0.23807 91 3PY 0.39949 92 3PZ 0.20030 93 4XX 0.01132 94 4YY -0.02128 95 4ZZ -0.00071 96 4XY 0.00324 97 4XZ 0.01078 98 4YZ 0.00597 99 11 H 1S 0.53792 100 2S 0.32922 101 12 H 1S 0.54009 102 2S 0.33236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.604790 0.000019 0.000626 0.003932 0.005657 -0.040518 2 H 0.000019 0.604850 0.355815 -0.040670 -0.046246 0.003969 3 C 0.000626 0.355815 4.867944 0.542386 0.553102 -0.030506 4 C 0.003932 -0.040670 0.542386 4.871879 -0.032515 0.536729 5 C 0.005657 -0.046246 0.553102 -0.032515 4.833180 -0.041055 6 C -0.040518 0.003969 -0.030506 0.536729 -0.041055 4.876359 7 H -0.000139 -0.004285 -0.042836 0.363009 0.004185 -0.042551 8 C -0.045546 0.005772 -0.034672 -0.039098 0.569135 -0.031687 9 H -0.000255 -0.007445 -0.045875 0.005117 0.359814 0.000551 10 C 0.356222 0.000766 -0.046994 -0.030949 -0.035880 0.542336 11 H -0.004530 -0.000156 0.004446 -0.043686 0.000689 0.362123 12 H -0.007044 -0.000270 0.006150 0.000484 -0.046752 0.005079 7 8 9 10 11 12 1 H -0.000139 -0.045546 -0.000255 0.356222 -0.004530 -0.007044 2 H -0.004285 0.005772 -0.007445 0.000766 -0.000156 -0.000270 3 C -0.042836 -0.034672 -0.045875 -0.046994 0.004446 0.006150 4 C 0.363009 -0.039098 0.005117 -0.030949 -0.043686 0.000484 5 C 0.004185 0.569135 0.359814 -0.035880 0.000689 -0.046752 6 C -0.042551 -0.031687 0.000551 0.542336 0.362123 0.005079 7 H 0.588138 0.000649 -0.000189 0.004176 -0.005082 0.000018 8 C 0.000649 4.816168 -0.046146 0.557836 0.004334 0.359872 9 H -0.000189 -0.046146 0.608292 0.006053 0.000017 -0.007102 10 C 0.004176 0.557836 0.006053 4.865268 -0.042099 -0.046554 11 H -0.005082 0.004334 0.000017 -0.042099 0.591278 -0.000187 12 H 0.000018 0.359872 -0.007102 -0.046554 -0.000187 0.608763 Mulliken atomic charges: 1 1 H 0.126787 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.127882 29 H 0.000000 30 H 0.000000 31 C -0.129586 32 C -0.136618 33 C -0.123313 34 C -0.140827 35 H 0.134907 36 C -0.116618 37 H 0.127168 38 C -0.130179 39 H 0.132854 40 H 0.127543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.001704 32 C -0.001710 33 C 0.003856 34 C -0.007973 35 H 0.000000 36 C 0.010925 37 H 0.000000 38 C -0.003393 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 715.8419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0145 Y= 0.0976 Z= 0.0439 Tot= 0.1080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7657 YY= -37.8456 ZZ= -31.9983 XY= -0.3619 XZ= -0.0985 YZ= 2.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1042 YY= -3.9758 ZZ= 1.8716 XY= -0.3619 XZ= -0.0985 YZ= 2.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9765 YYY= 146.4695 ZZZ= -17.9960 XYY= 7.0705 XXY= 42.9505 XXZ= -6.2175 XZZ= 4.4553 YZZ= 41.4845 YYZ= -13.4540 XYZ= 0.9550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.5721 YYYY= -447.0164 ZZZZ= -256.9099 XXXY= -13.1274 XXXZ= 0.6393 YYYX= -18.3965 YYYZ= 2.5463 ZZZX= 2.1751 ZZZY= -4.2087 XXYY= -120.2580 XXZZ= -88.2882 YYZZ= -111.0443 XXYZ= -0.0876 YYXZ= -1.6132 ZZXY= -3.4073 N-N= 2.037789686947D+02 E-N=-9.449643538649D+02 KE= 2.300228055534D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191123 15.876435 2 O -10.190589 15.884765 3 O -10.187567 15.881287 4 O -10.186505 15.880720 5 O -10.179322 15.872463 6 O -10.178652 15.884719 7 O -0.848042 1.490678 8 O -0.743245 1.604107 9 O -0.737422 1.597643 10 O -0.600006 1.459950 11 O -0.596744 1.461498 12 O -0.519890 0.947125 13 O -0.461982 1.306254 14 O -0.437261 1.436893 15 O -0.423110 1.227468 16 O -0.412355 1.216640 17 O -0.367825 1.028953 18 O -0.343893 1.404761 19 O -0.328673 1.293640 20 O -0.246763 1.123146 21 O -0.240519 1.132258 22 V -0.000493 1.342936 23 V 0.004319 1.355939 24 V 0.095984 0.919223 25 V 0.137043 1.146900 26 V 0.148807 0.945594 27 V 0.162306 1.438735 28 V 0.178737 1.179373 29 V 0.179552 1.200051 30 V 0.198696 1.137322 31 V 0.298996 1.492553 32 V 0.304142 1.471083 33 V 0.317066 1.504470 34 V 0.331614 1.566382 35 V 0.474675 1.465499 36 V 0.528189 2.023521 37 V 0.539143 2.447646 38 V 0.548929 2.150293 39 V 0.558410 1.771383 40 V 0.592108 1.712519 41 V 0.597542 2.012370 42 V 0.599364 2.038284 43 V 0.604014 2.251093 44 V 0.613321 2.542802 45 V 0.631237 2.033014 46 V 0.644731 2.029566 47 V 0.668355 2.189138 48 V 0.671848 2.207773 49 V 0.739290 2.242036 50 V 0.835650 2.736636 51 V 0.840051 2.862385 52 V 0.852751 2.776239 53 V 0.864437 2.607813 54 V 0.874282 2.478263 55 V 0.935964 2.614887 56 V 0.938335 2.511792 57 V 0.945681 2.609946 58 V 0.962583 2.776203 59 V 1.061558 2.100274 60 V 1.075163 2.091359 61 V 1.088901 2.236215 62 V 1.138182 2.265652 63 V 1.199314 2.387434 64 V 1.301166 2.424232 65 V 1.338758 2.430209 66 V 1.394804 2.492129 67 V 1.412982 2.545665 68 V 1.519548 2.699831 69 V 1.534739 2.695681 70 V 1.540840 2.697590 71 V 1.570780 2.748593 72 V 1.773868 2.947251 73 V 1.794276 3.148470 74 V 1.796829 2.919034 75 V 1.863478 3.220775 76 V 1.959287 3.443972 77 V 1.985380 3.504569 78 V 2.060633 3.629567 79 V 2.070754 3.633563 80 V 2.145487 3.488453 81 V 2.148253 3.455764 82 V 2.156294 3.460543 83 V 2.168802 3.378388 84 V 2.323295 3.583109 85 V 2.333983 3.598493 86 V 2.343707 3.599546 87 V 2.529328 4.021473 88 V 2.560230 4.120992 89 V 2.632044 3.991532 90 V 2.695065 4.445084 91 V 2.724797 4.442733 92 V 2.728484 4.550555 93 V 2.741024 4.315847 94 V 2.757848 4.359108 95 V 3.012806 4.950758 96 V 3.388136 5.185455 97 V 4.085700 10.176894 98 V 4.121129 10.208438 99 V 4.129163 10.216711 100 V 4.326373 10.110197 101 V 4.338561 10.142508 102 V 4.647351 10.321770 Total kinetic energy from orbitals= 2.300228055534D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.099606211 ECS= 2.338769755 EG= 0.202671949 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.641047914 EAtT= 31.284421835 There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.9254697488 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.233327118395337 DIIS: error= 3.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.233327118395337 IErMin= 1 ErrMin= 3.76D-02 ErrMax= 3.76D-02 EMaxC= 1.00D-01 BMatC= 7.46D-02 BMatP= 7.46D-02 IDIUse=3 WtCom= 6.24D-01 WtEn= 3.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.19D-02 MaxDP=8.82D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.630863565411772E-01 Delta-E= -0.170240761854 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.630863565411772E-01 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 7.46D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.349D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D+00 0.131D+01 RMSDP=4.43D-03 MaxDP=3.22D-02 DE=-1.70D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.487990659792104E-01 Delta-E= -0.014287290562 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.487990659792104E-01 IErMin= 3 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: 0.113D+00-0.498D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.112D+00-0.494D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.73D-04 MaxDP=2.54D-03 DE=-1.43D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.486328338619586E-01 Delta-E= -0.000166232117 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.486328338619586E-01 IErMin= 4 ErrMin= 6.37D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 4.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.156D+00-0.504D+00 0.138D+01 Coeff: -0.343D-01 0.156D+00-0.504D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=9.29D-05 MaxDP=3.87D-04 DE=-1.66D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.486290874421940E-01 Delta-E= -0.000003746420 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.486290874421940E-01 IErMin= 5 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.163D-01 0.569D-01-0.295D+00 0.125D+01 Coeff: 0.354D-02-0.163D-01 0.569D-01-0.295D+00 0.125D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=9.98D-05 DE=-3.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 2 IDiag 1: RMSDP=1.91D-05 MaxDP=9.98D-05 DE=-3.75D-06 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.486290874422E-01 A.U. after 6 cycles Convg = 0.1914D-04 -V/T = 1.0010 KE=-4.959634433439D+01 PE=-1.693392724708D+02 EE= 9.905877614387D+01 Leave Link 502 at Thu May 7 11:54:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.44537 -1.16296 -1.15043 -0.85285 -0.84902 Alpha occ. eigenvalues -- -0.65966 -0.59977 -0.56582 -0.52698 -0.51812 Alpha occ. eigenvalues -- -0.49712 -0.44176 -0.43174 -0.35616 -0.35084 Alpha virt. eigenvalues -- 0.01763 0.01992 0.10467 0.14825 0.15128 Alpha virt. eigenvalues -- 0.15317 0.15913 0.16876 0.17392 0.18795 Alpha virt. eigenvalues -- 0.19147 0.20320 0.20838 0.21124 0.22554 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.44537 -1.16296 -1.15043 -0.85285 -0.84902 1 1 H 1S 0.09568 -0.05060 0.17783 0.00651 0.22295 2 2 H 1S 0.09902 0.04532 -0.18100 -0.02787 0.22252 3 3 C 1S 0.37920 0.15815 -0.47571 -0.00190 0.38996 4 1PX -0.11481 0.05599 0.03829 0.10474 0.10195 5 1PY -0.01705 -0.06654 -0.01145 -0.10757 0.02751 6 1PZ -0.02618 -0.18145 -0.05893 -0.29935 0.03515 7 4 C 1S 0.35541 0.50386 -0.11016 0.35998 -0.18524 8 1PX -0.08550 -0.05532 -0.12105 0.18798 0.13383 9 1PY 0.03682 0.00438 -0.04898 0.01248 0.09736 10 1PZ 0.07012 -0.01855 -0.14445 0.05580 0.23975 11 5 C 1S 0.40152 -0.33031 -0.36111 -0.31360 -0.20415 12 1PX -0.02813 0.15509 -0.14924 -0.18735 0.28119 13 1PY -0.02651 -0.01309 0.00802 -0.01903 -0.02415 14 1PZ -0.11470 -0.01663 0.03460 -0.06299 -0.12244 15 6 C 1S 0.35273 0.37011 0.36026 -0.35123 -0.20782 16 1PX 0.02087 0.14541 -0.13248 0.19487 -0.25081 17 1PY 0.03900 -0.01031 0.02836 0.00228 0.07476 18 1PZ 0.10616 -0.00237 0.03750 0.06854 0.10493 19 7 H 1S 0.09300 0.18629 -0.04168 0.21307 -0.11485 20 8 C 1S 0.40034 -0.46977 0.14062 0.32695 -0.18211 21 1PX 0.09641 -0.04689 -0.13395 -0.17906 -0.15284 22 1PY -0.02023 -0.01095 -0.03488 -0.00021 -0.04956 23 1PZ -0.07120 -0.02890 -0.16094 -0.04868 -0.27412 24 9 H 1S 0.10839 -0.12635 -0.14034 -0.18780 -0.12494 25 10 C 1S 0.37395 -0.11701 0.49029 -0.02168 0.39175 26 1PX 0.10615 0.06518 0.03425 -0.11274 -0.10961 27 1PY -0.00247 -0.06022 -0.02231 0.10132 0.01720 28 1PZ 0.05434 -0.18377 -0.03014 0.29667 -0.02040 29 11 H 1S 0.09260 0.13722 0.13630 -0.20710 -0.12821 30 12 H 1S 0.10769 -0.17909 0.05380 0.19666 -0.11213 6 7 8 9 10 O O O O O Eigenvalues -- -0.65966 -0.59977 -0.56582 -0.52698 -0.51812 1 1 H 1S 0.23692 -0.24596 -0.00013 -0.07776 -0.33053 2 2 H 1S 0.23627 0.24917 0.00417 0.08846 0.33183 3 3 C 1S 0.04709 0.23755 -0.02900 -0.00560 -0.04580 4 1PX 0.30152 0.16423 -0.15837 0.07514 0.41965 5 1PY 0.06486 0.08466 0.12966 0.06937 0.13759 6 1PZ 0.12029 0.03352 0.35858 0.11487 0.10340 7 4 C 1S 0.04660 -0.21751 0.00850 -0.05014 -0.01193 8 1PX 0.24022 -0.16346 -0.26105 0.37885 0.02522 9 1PY -0.08723 0.09305 -0.12978 -0.11734 -0.03107 10 1PZ -0.19317 0.11673 -0.30872 -0.21135 -0.17442 11 5 C 1S 0.03223 -0.23927 0.01053 0.02888 -0.05958 12 1PX 0.09279 -0.03261 0.37104 -0.15913 -0.03175 13 1PY 0.09218 -0.02330 -0.00300 -0.04528 0.11001 14 1PZ 0.31788 -0.21013 -0.10510 -0.30659 0.27839 15 6 C 1S 0.04251 0.21867 -0.00488 -0.03719 0.03966 16 1PX -0.05650 -0.01416 0.40685 -0.17597 -0.01994 17 1PY -0.09957 -0.08191 -0.08463 -0.10237 0.12566 18 1PZ -0.29637 -0.19364 -0.05321 -0.29499 0.30739 19 7 H 1S 0.23062 -0.27051 0.01704 0.31858 0.09422 20 8 C 1S 0.03301 0.23731 -0.00088 0.05525 0.03293 21 1PX -0.27778 -0.17813 -0.21287 0.35419 0.01591 22 1PY 0.07005 0.02890 -0.04146 -0.04999 -0.03647 23 1PZ 0.18801 0.13170 -0.32504 -0.22046 -0.14411 24 9 H 1S 0.23939 -0.27510 -0.01751 -0.24480 0.19310 25 10 C 1S 0.05029 -0.24017 -0.01241 0.00588 0.04448 26 1PX -0.31439 0.15145 -0.11583 0.06954 0.43225 27 1PY 0.01989 -0.03381 0.12764 0.02222 -0.05362 28 1PZ -0.09958 0.09372 0.37339 0.11142 0.12128 29 11 H 1S 0.22751 0.26313 -0.00625 0.24541 -0.23160 30 12 H 1S 0.23884 0.28161 -0.03625 -0.29476 -0.06775 11 12 13 14 15 O O O O O Eigenvalues -- -0.49712 -0.44176 -0.43174 -0.35616 -0.35084 1 1 H 1S 0.11447 -0.02985 -0.30917 -0.00449 -0.01538 2 2 H 1S 0.06500 -0.01224 -0.31385 0.01295 0.03447 3 3 C 1S -0.00657 0.00223 -0.01827 0.00431 0.01095 4 1PX 0.02204 0.13373 -0.31672 0.04110 0.10192 5 1PY 0.37427 -0.10650 0.00863 -0.17540 -0.49203 6 1PZ -0.13659 -0.30659 -0.09772 0.05804 0.21952 7 4 C 1S 0.00704 -0.01367 0.00117 0.00475 -0.02308 8 1PX -0.07204 -0.07094 0.30273 -0.04666 -0.01450 9 1PY 0.33915 0.15037 0.11766 -0.51899 -0.12059 10 1PZ -0.16184 0.27283 0.05606 0.24836 0.03607 11 5 C 1S 0.00266 0.01187 0.01310 -0.01828 -0.01993 12 1PX -0.10054 -0.09969 0.33344 -0.01828 -0.00564 13 1PY 0.38775 0.06186 0.14056 0.37134 -0.40622 14 1PZ -0.12537 0.32062 0.04088 -0.07007 0.09361 15 6 C 1S -0.00708 0.01030 0.00221 0.01635 0.01989 16 1PX 0.13537 0.09628 -0.29258 -0.04936 0.06239 17 1PY 0.33912 -0.12075 0.12415 -0.37616 0.39154 18 1PZ -0.10630 -0.28351 -0.12606 0.16093 -0.14729 19 7 H 1S -0.05157 -0.25181 0.15908 -0.01668 -0.01524 20 8 C 1S -0.01300 -0.00983 0.00982 -0.00113 0.02487 21 1PX 0.11548 0.08982 -0.30971 0.03304 0.01851 22 1PY 0.40519 -0.07047 0.13342 0.53104 0.12632 23 1PZ -0.04136 -0.32883 -0.14165 -0.10520 -0.02959 24 9 H 1S -0.04110 0.29413 0.13852 -0.00024 -0.02268 25 10 C 1S 0.00285 -0.00254 -0.01774 -0.00330 -0.00603 26 1PX -0.04253 -0.07088 0.31614 0.03596 0.12500 27 1PY 0.38062 0.10734 0.08396 0.14044 0.52574 28 1PZ -0.14827 0.33511 0.06923 -0.04120 -0.13023 29 11 H 1S -0.04181 0.27373 0.13052 0.00248 0.00613 30 12 H 1S -0.04397 -0.27833 0.17265 0.00122 0.01000 16 17 18 19 20 V V V V V Eigenvalues -- 0.01763 0.01992 0.10467 0.14825 0.15128 1 1 H 1S 0.01773 -0.00571 -0.08873 0.46658 0.02589 2 2 H 1S 0.03001 -0.01588 0.11342 -0.38089 0.19223 3 3 C 1S -0.00694 0.00626 -0.02198 0.21006 -0.01798 4 1PX -0.08316 0.03690 -0.12067 0.20093 -0.27620 5 1PY 0.49492 -0.18420 0.34039 0.10799 -0.01447 6 1PZ -0.20968 0.06889 -0.15641 -0.02422 0.19429 7 4 C 1S -0.01486 -0.01064 0.01626 -0.30384 -0.08996 8 1PX -0.00250 0.04323 -0.09635 0.18293 -0.20248 9 1PY -0.10306 0.52404 -0.34790 -0.05022 0.16486 10 1PZ 0.04067 -0.24315 0.12709 0.10758 0.21793 11 5 C 1S -0.00974 0.01595 0.00239 -0.10754 -0.06146 12 1PX 0.00556 0.00706 -0.07266 0.12476 -0.17273 13 1PY -0.41317 -0.36075 -0.40678 -0.05593 0.08348 14 1PZ 0.09909 0.07369 0.08181 0.05477 0.18799 15 6 C 1S -0.01337 0.01746 -0.01940 0.29848 0.06480 16 1PX -0.06058 -0.04263 -0.03411 0.17181 -0.20653 17 1PY -0.40129 -0.36544 0.35307 0.09950 0.08617 18 1PZ 0.15478 0.15647 -0.15394 0.11158 0.24476 19 7 H 1S 0.03374 -0.00325 0.03605 0.17720 0.40970 20 8 C 1S -0.01898 -0.00334 -0.00824 0.10758 0.09398 21 1PX -0.01700 0.02859 -0.04465 0.11527 -0.21820 22 1PY -0.11110 0.53492 0.40803 0.06877 0.01570 23 1PZ 0.02620 -0.10920 -0.12126 0.03710 0.19531 24 9 H 1S 0.03158 -0.02110 0.03598 0.03659 -0.11346 25 10 C 1S -0.00305 0.00075 0.00923 -0.27758 -0.13335 26 1PX 0.11913 -0.03591 -0.13646 0.17121 -0.14712 27 1PY 0.52137 -0.15749 -0.37149 -0.05901 0.12019 28 1PZ -0.13088 0.04427 0.07702 0.20468 0.20170 29 11 H 1S 0.02756 -0.02214 -0.01744 -0.09351 0.15507 30 12 H 1S 0.03429 -0.00062 -0.03192 -0.04691 -0.37386 21 22 23 24 25 V V V V V Eigenvalues -- 0.15317 0.15913 0.16876 0.17392 0.18795 1 1 H 1S 0.14740 0.34372 -0.18018 0.14631 -0.26921 2 2 H 1S 0.01497 0.39756 -0.21795 -0.09994 -0.26973 3 3 C 1S -0.22608 -0.20156 0.38600 0.06736 -0.09026 4 1PX 0.10088 -0.21230 -0.08355 -0.06035 0.40012 5 1PY 0.12556 -0.12741 -0.02014 0.09893 0.09449 6 1PZ 0.15308 -0.08430 -0.00393 0.22745 0.10308 7 4 C 1S 0.19740 -0.06989 -0.24631 0.30868 0.01296 8 1PX 0.11850 -0.09838 -0.20247 -0.08053 -0.08668 9 1PY 0.04210 0.06723 -0.04222 -0.03239 0.07899 10 1PZ 0.21112 0.04710 -0.14197 -0.09840 0.18880 11 5 C 1S 0.18275 -0.15032 -0.23579 -0.38458 0.03198 12 1PX 0.16673 -0.02187 -0.20342 0.18078 0.07335 13 1PY -0.00278 -0.02982 0.02352 -0.01282 -0.07977 14 1PZ 0.19784 -0.26564 0.08066 0.04892 -0.29729 15 6 C 1S -0.22129 -0.10790 -0.26936 -0.27533 -0.02422 16 1PX 0.13097 -0.01106 0.24315 -0.14685 -0.03190 17 1PY 0.10982 0.03658 -0.01603 0.00711 0.12823 18 1PZ 0.19689 0.08531 0.00660 -0.01954 0.33237 19 7 H 1S -0.13076 0.17669 0.24736 -0.24039 0.14993 20 8 C 1S -0.17598 -0.11420 -0.17866 0.41884 0.06358 21 1PX 0.15791 0.14944 0.14840 0.12132 0.02590 22 1PY 0.07465 -0.04771 0.04838 0.03832 -0.04827 23 1PZ 0.14548 -0.20773 0.19620 0.10089 -0.18703 24 9 H 1S -0.37724 0.37414 0.14502 0.22410 0.21313 25 10 C 1S 0.11898 -0.19732 0.36660 -0.08976 -0.09012 26 1PX 0.19804 0.20425 0.10067 0.15219 -0.38710 27 1PY -0.04218 -0.06246 -0.03102 -0.09145 0.03478 28 1PZ 0.21056 0.01407 0.02634 -0.19469 -0.16372 29 11 H 1S 0.43684 0.17536 0.25619 0.17106 0.29386 30 12 H 1S 0.16897 0.33325 0.12328 -0.29816 0.07413 26 27 28 29 30 V V V V V Eigenvalues -- 0.19147 0.20320 0.20838 0.21124 0.22554 1 1 H 1S 0.02402 -0.18965 -0.07444 -0.11565 -0.12998 2 2 H 1S 0.07131 0.17898 -0.07124 0.14498 0.13121 3 3 C 1S 0.01510 -0.21057 0.04036 -0.15168 0.15179 4 1PX -0.04871 -0.16388 -0.10469 0.09181 -0.30216 5 1PY -0.05657 0.06506 0.13110 -0.13222 -0.08190 6 1PZ -0.11569 0.17757 0.35614 -0.36774 -0.13728 7 4 C 1S -0.04233 -0.10680 0.22229 -0.09115 -0.13733 8 1PX 0.37422 0.33489 0.15974 -0.12679 0.25025 9 1PY -0.11913 0.14711 0.02666 -0.04927 -0.11435 10 1PZ -0.21118 0.40164 0.07503 -0.11030 -0.23067 11 5 C 1S 0.05940 -0.17225 -0.25677 -0.04379 -0.13473 12 1PX -0.19652 0.11966 -0.18691 0.52798 0.09126 13 1PY -0.06671 -0.02237 -0.01682 -0.02934 0.08702 14 1PZ -0.30984 -0.03456 -0.04231 -0.15116 0.34016 15 6 C 1S 0.04100 0.13060 0.22191 0.04901 0.12138 16 1PX 0.16683 0.50384 -0.24521 -0.13299 0.05375 17 1PY 0.09818 -0.10086 0.02597 0.02810 0.11889 18 1PZ 0.29375 -0.10437 -0.01826 0.00532 0.32834 19 7 H 1S -0.32138 0.08538 -0.19234 0.07070 -0.15287 20 8 C 1S -0.09615 0.15263 -0.24129 0.08208 0.15148 21 1PX -0.36766 0.08928 0.26051 0.28005 0.27990 22 1PY 0.06268 0.03156 0.01211 0.07723 -0.06808 23 1PZ 0.21648 0.10453 0.13473 0.42658 -0.22001 24 9 H 1S 0.23515 0.12176 0.21902 0.06248 -0.15937 25 10 C 1S 0.03703 0.21001 0.03794 0.14491 -0.15125 26 1PX 0.02944 -0.02432 -0.19854 -0.13178 -0.31722 27 1PY 0.03219 -0.06455 0.14517 0.09422 0.02458 28 1PZ 0.13395 -0.21266 0.39937 0.27724 -0.11793 29 11 H 1S 0.23902 -0.10723 -0.18253 -0.03972 0.15916 30 12 H 1S -0.27267 -0.09992 0.23257 -0.09744 0.14986 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86970 2 2 H 1S 0.01361 0.87001 3 3 C 1S 0.00712 0.55572 1.21863 4 1PX -0.00477 0.72930 0.06411 0.98924 5 1PY 0.00100 0.19787 0.00621 -0.00176 0.98691 6 1PZ -0.00144 0.26524 0.01239 0.02305 -0.02361 7 4 C 1S 0.04707 -0.05062 0.28944 -0.06797 -0.17386 8 1PX -0.07155 -0.01526 0.07889 0.10209 -0.02770 9 1PY -0.01124 -0.02445 0.18427 -0.10050 0.47250 10 1PZ -0.02050 -0.07475 0.44925 -0.06910 -0.45901 11 5 C 1S 0.04716 -0.04144 0.27841 -0.38288 0.07451 12 1PX -0.06848 -0.04123 0.35455 -0.33732 0.07512 13 1PY -0.01513 0.02017 -0.07808 0.02306 0.58543 14 1PZ -0.02108 0.04224 -0.30326 0.40015 -0.20436 15 6 C 1S -0.05128 0.04809 -0.01334 0.00525 0.00887 16 1PX 0.05817 0.06998 -0.03005 0.00597 0.02482 17 1PY -0.02263 -0.00726 -0.00032 -0.00938 0.00302 18 1PZ -0.04729 0.03119 -0.01312 -0.01528 0.01263 19 7 H 1S -0.02832 -0.02126 -0.04799 0.01445 0.01812 20 8 C 1S -0.04346 0.04608 -0.00946 0.02723 -0.00529 21 1PX 0.00723 0.06606 -0.02576 0.03346 0.00043 22 1PY 0.01942 -0.00719 -0.00081 0.00124 -0.00346 23 1PZ 0.06274 0.02620 -0.00613 0.02548 0.00017 24 9 H 1S -0.02728 -0.02465 -0.04677 0.05470 -0.01967 25 10 C 1S 0.55583 0.00712 -0.02662 0.01669 0.00296 26 1PX -0.74960 0.00446 -0.01611 0.01702 -0.05834 27 1PY 0.07608 0.00013 0.00153 0.04666 -0.29710 28 1PZ -0.27023 0.00139 -0.00644 0.00293 0.06839 29 11 H 1S -0.02108 -0.02935 0.04717 -0.00673 -0.03853 30 12 H 1S -0.02482 -0.02602 0.04679 -0.05909 -0.00075 6 7 8 9 10 6 1PZ 0.93950 7 4 C 1S -0.43163 1.21847 8 1PX -0.12023 0.04822 0.95852 9 1PY -0.46060 -0.02243 -0.00625 0.99324 10 1PZ -0.43052 -0.04327 -0.03421 -0.01780 0.94964 11 5 C 1S 0.28696 -0.01176 -0.00200 -0.00925 -0.02968 12 1PX 0.35665 -0.02186 0.00033 -0.01464 -0.04082 13 1PY -0.26088 0.00841 0.01272 0.00334 0.00147 14 1PZ -0.12616 0.02203 0.01581 0.02113 0.02636 15 6 C 1S 0.02730 0.27883 -0.45206 -0.03745 -0.14995 16 1PX 0.04297 0.44495 -0.55823 0.00409 -0.25816 17 1PY -0.00005 0.00394 0.02757 0.57386 -0.21553 18 1PZ 0.01212 0.16753 -0.26396 -0.21268 0.11659 19 7 H 1S 0.06782 0.57130 0.60090 -0.23239 -0.45569 20 8 C 1S -0.01443 -0.02451 0.01450 -0.00638 -0.00836 21 1PX -0.03669 -0.01152 -0.00252 -0.03425 -0.00276 22 1PY -0.00063 0.00676 -0.01492 -0.28654 0.14124 23 1PZ -0.00102 0.01091 -0.01715 0.04850 -0.03335 24 9 H 1S -0.03553 0.04610 0.01246 0.04752 0.05736 25 10 C 1S 0.00448 -0.01325 0.03255 0.00170 0.00836 26 1PX 0.03570 -0.02477 0.02965 0.00754 0.02300 27 1PY 0.11415 0.00651 -0.02430 0.00023 -0.00471 28 1PZ -0.05133 0.01799 -0.03514 0.00367 -0.00437 29 11 H 1S -0.05831 -0.04801 0.07043 0.01287 0.01758 30 12 H 1S 0.04947 0.00460 -0.00290 0.00111 0.00151 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.01616 0.93310 13 1PY 0.01449 0.00685 1.00387 14 1PZ 0.05819 0.01037 -0.00073 0.99039 15 6 C 1S -0.02629 0.00150 0.00295 0.01787 1.22234 16 1PX -0.00487 -0.02141 -0.05570 0.02186 -0.00956 17 1PY -0.00386 0.02401 -0.29668 0.07012 -0.02170 18 1PZ -0.01794 -0.00245 0.12265 -0.01541 -0.06013 19 7 H 1S 0.04596 0.05372 0.00743 -0.05134 -0.04847 20 8 C 1S 0.28639 -0.45392 -0.04262 -0.15460 -0.01188 21 1PX 0.45396 -0.55956 -0.03895 -0.23301 0.00224 22 1PY 0.00735 -0.02035 0.64630 -0.12044 0.00886 23 1PZ 0.16058 -0.24484 -0.13089 0.06400 0.03084 24 9 H 1S 0.56153 0.15399 0.19190 0.75902 0.00575 25 10 C 1S -0.01005 0.02414 0.00215 0.01105 0.28480 26 1PX -0.00968 0.01165 -0.00043 -0.01484 0.34900 27 1PY -0.00815 0.00376 -0.00345 -0.00039 -0.13827 28 1PZ -0.02669 0.04778 0.00391 0.01633 -0.28634 29 11 H 1S 0.00727 -0.00009 -0.00071 -0.00546 0.56886 30 12 H 1S -0.04346 0.06207 0.01347 0.02016 0.04709 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.01212 0.99575 18 1PZ 0.01124 -0.00748 0.98643 19 7 H 1S -0.06645 0.00476 -0.03018 0.86519 20 8 C 1S 0.02174 -0.00887 -0.02119 0.00578 1.20663 21 1PX -0.00048 -0.00140 0.01891 0.00275 -0.05017 22 1PY -0.01204 0.00303 -0.00464 -0.00252 0.01124 23 1PZ -0.04127 0.02179 0.02817 -0.00240 0.03806 24 9 H 1S 0.00104 0.00047 0.00441 -0.02659 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0.86970 2 2 H 1S 0.00000 0.87001 3 3 C 1S 0.00000 0.00000 1.21863 4 1PX 0.00000 0.00000 0.00000 0.98924 5 1PY 0.00000 0.00000 0.00000 0.00000 0.98691 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.00000 0.99575 18 1PZ 0.00000 0.00000 0.98643 19 7 H 1S 0.00000 0.00000 0.00000 0.86519 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.20663 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.96706 22 1PY 0.00000 1.00079 23 1PZ 0.00000 0.00000 0.95776 24 9 H 1S 0.00000 0.00000 0.00000 0.87340 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.22122 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.98398 27 1PY 0.00000 0.99093 28 1PZ 0.00000 0.00000 0.93807 29 11 H 1S 0.00000 0.00000 0.00000 0.86793 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87252 Gross orbital populations: 1 1 1 H 1S 0.86970 2 2 H 1S 0.87001 3 3 C 1S 1.21863 4 1PX 0.98924 5 1PY 0.98691 6 1PZ 0.93950 7 4 C 1S 1.21847 8 1PX 0.95852 9 1PY 0.99324 10 1PZ 0.94964 11 5 C 1S 1.20917 12 1PX 0.93310 13 1PY 1.00387 14 1PZ 0.99039 15 6 C 1S 1.22234 16 1PX 0.91962 17 1PY 0.99575 18 1PZ 0.98643 19 7 H 1S 0.86519 20 8 C 1S 1.20663 21 1PX 0.96706 22 1PY 1.00079 23 1PZ 0.95776 24 9 H 1S 0.87340 25 10 C 1S 1.22122 26 1PX 0.98398 27 1PY 0.99093 28 1PZ 0.93807 29 11 H 1S 0.86793 30 12 H 1S 0.87252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869699 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870012 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124150 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865185 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134195 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872515 Mulliken atomic charges: 1 1 H 0.130301 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.129988 29 H 0.000000 30 H 0.000000 31 C -0.134279 32 C -0.119867 33 C -0.136531 34 C -0.124150 35 H 0.134815 36 C -0.132235 37 H 0.126602 38 C -0.134195 39 H 0.132066 40 H 0.127485 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.004291 32 C 0.014948 33 C -0.009930 34 C 0.007916 35 H 0.000000 36 C -0.004750 37 H 0.000000 38 C -0.003894 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0086 Y= 0.1091 Z= -0.0209 Tot= 0.1114 N-N= 1.199254697488D+02 E-N=-1.693399568910D+02 KE=-4.959634433439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.445370 -2.514329 2 O -1.162961 -2.190739 3 O -1.150432 -2.179506 4 O -0.852852 -1.817579 5 O -0.849025 -1.820433 6 O -0.659664 -1.425341 7 O -0.599773 -1.317283 8 O -0.565815 -1.659359 9 O -0.526983 -1.305681 10 O -0.518123 -1.299048 11 O -0.497122 -1.632535 12 O -0.441764 -1.249232 13 O -0.431739 -1.265482 14 O -0.356160 -1.563687 15 O -0.350844 -1.557937 16 V 0.017626 -1.439370 17 V 0.019924 -1.441633 18 V 0.104672 -1.372753 19 V 0.148254 -0.985390 20 V 0.151284 -0.959890 21 V 0.153168 -0.968589 22 V 0.159129 -0.752785 23 V 0.168763 -1.166749 24 V 0.173922 -1.148142 25 V 0.187947 -1.017818 26 V 0.191468 -1.023810 27 V 0.203199 -1.222459 28 V 0.208380 -1.152602 29 V 0.211243 -1.258300 30 V 0.225544 -1.193552 Total kinetic energy from orbitals=-4.959634433439D+01 Leave Link 601 at Thu May 7 11:54:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.048629087442 ONIOM: gridpoint 2 method: high system: model energy: -232.234688833687 ONIOM: gridpoint 3 method: low system: real energy: 0.144891296867 ONIOM: extrapolated energy = -232.138426624262 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-8.82622015D-02-3.17572327D-02 6.79092046D-02 ONIOM: Dipole moment (Debye): X= -0.2243 Y= -0.0807 Z= 0.1726 Tot= 0.2943 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 11:54:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\SP\ONIOM(B3LYP/6-31G(d):AM1)\Mixed\C16H24\ALASORO\ 07-May-2009\0\\#p oniom(b3lyp/6-31g(d):am1) pop=full geom=connectivity \\essai oniom 3 --- > calcul des orbitale en vue du cass\\0,1\C,0,-0.0 35089,1.010887,1.33042\H,0,0.365994,0.235394,0.711838\H,0,-0.935727,0. 660481,1.789731\C,0,-0.323129,2.285691,0.484179\H,0,-0.70253,3.047859, 1.132295\H,0,-1.048587,2.060305,-0.269354\C,0,0.983896,2.798525,-0.203 538\H,0,1.332005,2.051805,-0.886275\H,0,0.772907,3.702462,-0.735781\C, 0,2.093084,3.060075,0.850709\H,0,2.278899,2.141164,1.366436\H,0,1.7747 86,3.806383,1.548284\C,0,3.415381,3.524574,0.15893\H,0,3.295725,4.4919 63,-0.282365\H,0,3.670954,2.817601,-0.602497\C,0,4.543434,3.528876,1.2 20662\H,0,5.495493,3.727181,0.774388\H,0,4.367924,4.260174,1.981779\C, 0,4.456281,2.127451,1.796023\H,0,3.479403,2.046995,2.225133\H,0,4.5740 31,1.434144,0.989574\C,0,5.463634,1.714145,2.88783\H,0,5.108574,0.7580 74,3.211499\H,0,6.456876,1.631187,2.498615\C,0,5.526159,2.646486,4.124 035\H,0,5.836259,2.016484,4.931399\H,0,6.221698,3.449776,3.998138\C,0, 4.176245,3.321927,4.394635\H,0,4.114326,3.568051,5.434101\H,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,0,1.880 394,4.30175,3.83826\C,0,0.975169,1.418853,2.399498\H,0,1.893799,-0.504 464,2.780608\H,0,0.086018,3.353573,2.48421\\Version=EM64L-GDVRevH.01\S tate=1-A\HF=0.0486291\RMSD=1.914e-05\Dipole=-0.1092961,0.0378633,0.005 5799\Quadrupole=0.240002,1.7114977,-1.9514997,-0.6420111,2.1973206,0.6 98946\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 16.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian DV at Thu May 7 11:54:10 2009.