Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2536325.cx1/Gau-14892.inp -scrdir=/tmp/pbs.2536325.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 14893. 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_cas_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------ #p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=read ------------------------------------------------------ 1/30=1,38=1,52=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=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,32=1,35=1,38=6/2; 6/7=3,28=1/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,32=1,38=6/10; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,32=1,35=1,38=6/2; 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 11:58:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ 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 11:58:42 2009, MaxMem= 157286400 cpu: 0.3 (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 11:58:42 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: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 11:58:43 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 11:58:43 2009, MaxMem= 157286400 cpu: 0.2 (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 11:58:43 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 11:58:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_gdv_1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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 11:58:45 2009, MaxMem= 157286400 cpu: 0.3 (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= 0.144888478799658 DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.144888478799658 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.46D-06 MaxDP=1.70D-04 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=6.46D-06 MaxDP=1.70D-04 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.144888478800 A.U. after 2 cycles Convg = 0.6460D-05 -V/T = 1.0010 KE=-1.446712595806D+02 PE=-1.155652863623D+03 EE= 6.201835699761D+02 Leave Link 502 at Thu May 7 11:58:45 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 -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20852 Alpha occ. eigenvalues -- -1.14801 -1.08348 -1.07284 -0.92961 -0.92572 Alpha occ. eigenvalues -- -0.86870 -0.81792 -0.80565 -0.76511 -0.75150 Alpha occ. eigenvalues -- -0.63343 -0.61797 -0.61408 -0.59845 -0.58518 Alpha occ. eigenvalues -- -0.56742 -0.55670 -0.54004 -0.53288 -0.52475 Alpha occ. eigenvalues -- -0.51610 -0.50703 -0.48618 -0.48191 -0.47662 Alpha occ. eigenvalues -- -0.46706 -0.45565 -0.45192 -0.44681 -0.43993 Alpha occ. eigenvalues -- -0.42977 -0.42177 -0.41710 -0.41078 -0.40631 Alpha occ. eigenvalues -- -0.39913 -0.39327 -0.34076 -0.31547 Alpha virt. eigenvalues -- 0.01552 0.02030 0.09987 0.13658 0.13938 Alpha virt. eigenvalues -- 0.14073 0.14323 0.14598 0.15028 0.15181 Alpha virt. eigenvalues -- 0.15227 0.15564 0.15842 0.16103 0.16245 Alpha virt. eigenvalues -- 0.16464 0.16718 0.17032 0.17114 0.17428 Alpha virt. eigenvalues -- 0.17948 0.18000 0.18090 0.18417 0.18507 Alpha virt. eigenvalues -- 0.18668 0.18805 0.18994 0.19122 0.19288 Alpha virt. eigenvalues -- 0.19382 0.19445 0.19631 0.19740 0.19918 Alpha virt. eigenvalues -- 0.20171 0.20493 0.20596 0.20823 0.21143 Alpha virt. eigenvalues -- 0.21237 0.21400 0.21814 0.22506 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20852 1 1 C 1S 0.16552 -0.28233 0.04315 0.30762 0.18366 2 1PX 0.04553 -0.03350 -0.02884 -0.02459 0.05606 3 1PY 0.01712 -0.03652 0.03745 0.05224 -0.03429 4 1PZ 0.03255 -0.04937 0.00968 0.04034 -0.00881 5 2 H 1S 0.05602 -0.09587 0.01808 0.11070 0.07333 6 3 H 1S 0.05155 -0.09308 0.00998 0.10999 0.07195 7 4 C 1S 0.14216 -0.27791 0.15001 0.35177 -0.03811 8 1PX 0.04321 -0.05630 0.02675 0.02977 -0.00903 9 1PY -0.00692 0.01253 0.03504 -0.01920 -0.06612 10 1PZ -0.00931 0.02319 -0.00961 -0.03785 -0.02458 11 5 H 1S 0.06377 -0.11175 0.04968 0.12516 -0.02279 12 6 H 1S 0.03985 -0.08842 0.05201 0.12960 -0.01362 13 7 C 1S 0.14631 -0.22112 0.24913 0.17113 -0.19058 14 1PX 0.03042 -0.00306 0.04443 -0.06852 -0.03213 15 1PY -0.03420 0.05903 -0.01480 -0.07025 -0.00181 16 1PZ 0.00723 -0.00818 0.00801 -0.00161 -0.01859 17 8 H 1S 0.05113 -0.07694 0.09423 0.06152 -0.06542 18 9 H 1S 0.04595 -0.07138 0.09123 0.05516 -0.07715 19 10 C 1S 0.22841 -0.14287 0.30563 -0.11421 -0.18982 20 1PX 0.00682 0.06519 0.00481 -0.09633 0.03982 21 1PY -0.02945 0.02985 0.07680 -0.03830 -0.01641 22 1PZ -0.00720 0.00055 -0.02705 -0.00250 -0.02483 23 11 H 1S 0.15225 -0.06644 0.09241 -0.05584 -0.02327 24 12 H 1S 0.11640 -0.06623 0.08728 -0.05685 -0.10666 25 13 C 1S 0.14376 0.02023 0.37787 -0.26372 -0.06028 26 1PX 0.00656 0.05011 0.02983 -0.04216 0.05808 27 1PY -0.04424 0.00506 -0.06299 0.03280 0.01899 28 1PZ 0.00052 -0.00702 -0.00201 -0.00191 -0.01805 29 14 H 1S 0.04413 0.00174 0.12777 -0.08987 -0.03064 30 15 H 1S 0.05180 0.00691 0.14180 -0.09406 -0.01817 31 16 C 1S 0.15011 0.15413 0.35449 -0.22287 0.10484 32 1PX -0.02299 0.01556 -0.06669 0.07164 0.02588 33 1PY -0.03540 -0.04116 -0.02413 -0.00790 -0.02832 34 1PZ -0.01671 -0.02555 -0.03769 0.01198 -0.04348 35 17 H 1S 0.04438 0.05443 0.11989 -0.07288 0.04401 36 18 H 1S 0.06378 0.06813 0.11783 -0.06520 0.01810 37 19 C 1S 0.20049 0.24787 0.26744 -0.06256 0.22790 38 1PX -0.00692 0.05207 -0.00750 0.08387 0.03554 39 1PY -0.01889 -0.01915 0.06999 -0.06425 -0.00356 40 1PZ 0.03116 0.02200 0.03715 -0.03419 -0.01537 41 20 H 1S 0.15294 0.10208 0.06416 -0.05217 0.07625 42 21 H 1S 0.06768 0.07877 0.10689 -0.03543 0.09067 43 22 C 1S 0.14408 0.29617 0.12755 0.23553 0.19952 44 1PX -0.03073 -0.02267 -0.03118 0.05090 -0.04602 45 1PY -0.00563 -0.01067 0.03438 -0.03940 0.02134 46 1PZ 0.02959 0.05922 0.01073 0.05874 -0.01570 47 23 H 1S 0.06368 0.11465 0.03172 0.08577 0.08961 48 24 H 1S 0.04228 0.09649 0.05037 0.08313 0.07628 49 25 C 1S 0.12743 0.30394 0.03690 0.37420 -0.02959 50 1PX -0.04258 -0.07009 -0.00308 -0.04434 0.00976 51 1PY -0.00181 0.00104 0.02338 -0.00609 0.03365 52 1PZ -0.00065 -0.00524 -0.02471 0.00297 -0.07928 53 26 H 1S 0.04167 0.10380 0.00908 0.13869 -0.00796 54 27 H 1S 0.04067 0.10349 0.01776 0.13526 -0.01366 55 28 C 1S 0.17355 0.29274 -0.07089 0.26820 -0.26155 56 1PX -0.04176 -0.00668 0.04262 0.06361 0.05173 57 1PY -0.00041 0.01377 0.02908 0.02267 0.01689 58 1PZ -0.03657 -0.06533 0.00026 -0.05850 -0.01610 59 29 H 1S 0.05243 0.09354 -0.02857 0.09677 -0.10221 60 30 H 1S 0.07255 0.11008 -0.01642 0.08542 -0.11058 61 31 C 1S 0.32266 0.22017 -0.24728 -0.02914 -0.22161 62 1PX -0.05510 0.07211 0.05951 0.12579 -0.00558 63 1PY 0.01713 0.02858 0.02937 0.02243 -0.04824 64 1PZ -0.02138 -0.01479 0.00370 0.01265 -0.15998 65 32 C 1S 0.26486 0.12725 -0.22702 -0.09104 0.20975 66 1PX -0.04712 0.05124 0.05245 0.06424 -0.09348 67 1PY 0.04838 0.03573 -0.00795 -0.00092 -0.00984 68 1PZ 0.05411 0.03425 -0.04873 -0.00926 -0.09291 69 33 C 1S 0.30099 0.00741 -0.22712 -0.16535 -0.34965 70 1PX -0.01589 0.09668 -0.00947 0.03887 -0.02665 71 1PY -0.00134 -0.00097 0.03385 0.00459 -0.01305 72 1PZ -0.09057 -0.00476 0.06049 0.03807 0.00417 73 34 C 1S 0.24619 -0.06146 -0.20666 -0.10317 0.39096 74 1PX 0.00879 0.07374 -0.02779 -0.03941 -0.00599 75 1PY 0.04215 -0.01321 -0.00815 -0.00715 0.01849 76 1PZ 0.07635 -0.02154 -0.05803 -0.03108 0.02693 77 35 H 1S 0.07598 0.06256 -0.05797 -0.00239 0.08123 78 36 C 1S 0.32308 -0.20930 -0.15686 -0.10253 -0.13102 79 1PX 0.05588 0.04308 -0.07270 -0.09373 -0.09000 80 1PY 0.01138 -0.00884 0.03885 -0.00052 -0.04688 81 1PZ -0.06635 0.05931 0.02033 -0.01624 -0.10842 82 37 H 1S 0.08395 0.01058 -0.06219 -0.04336 -0.14271 83 38 C 1S 0.31958 -0.27074 -0.14213 0.02850 0.26769 84 1PX 0.04858 0.05199 -0.07894 -0.12798 0.02130 85 1PY 0.02893 -0.03354 0.03513 0.01849 -0.04909 86 1PZ 0.03987 -0.02803 -0.01628 -0.02868 -0.11407 87 39 H 1S 0.06345 -0.02125 -0.05581 -0.02215 0.14305 88 40 H 1S 0.10052 -0.09279 -0.02276 0.00086 -0.05884 6 7 8 9 10 O O O O O Eigenvalues -- -1.14801 -1.08348 -1.07284 -0.92961 -0.92572 1 1 C 1S -0.09804 0.35208 -0.03892 -0.29765 0.18192 2 1PX -0.04649 -0.01960 0.10901 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-0.00647 0.02702 0.02935 23 11 H 1S 0.02829 -0.08331 0.07638 -0.14683 -0.07621 24 12 H 1S 0.00393 -0.10552 0.06675 -0.09350 0.00235 25 13 C 1S 0.08313 0.14721 0.23957 -0.02107 0.36106 26 1PX -0.07176 0.12417 -0.05269 0.15117 -0.01567 27 1PY -0.01585 0.03509 -0.01754 0.07869 0.06380 28 1PZ 0.00520 -0.00517 0.02112 0.00241 0.02335 29 14 H 1S 0.03863 0.05450 0.10346 0.00385 0.18336 30 15 H 1S 0.03669 0.05277 0.08645 -0.01216 0.14714 31 16 C 1S -0.12306 0.30310 -0.05518 0.32474 -0.04928 32 1PX -0.03501 -0.03588 -0.07457 0.03840 -0.11850 33 1PY 0.02673 0.02692 0.06602 0.06178 0.12225 34 1PZ 0.02620 0.01238 0.05938 0.03044 0.05954 35 17 H 1S -0.05259 0.11892 -0.02518 0.16776 -0.01205 36 18 H 1S -0.04673 0.12604 -0.00746 0.14487 -0.03758 37 19 C 1S -0.15671 -0.02731 -0.30662 -0.10703 -0.29807 38 1PX -0.05151 -0.08155 -0.03709 -0.00247 0.03257 39 1PY -0.03495 0.10262 0.01772 0.12290 -0.02587 40 1PZ -0.00208 0.07989 0.02200 0.07784 -0.01602 41 20 H 1S 0.00364 -0.01420 -0.11490 -0.09988 -0.11710 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4 1PZ 0.99963 5 2 H 1S 0.91045 6 3 H 1S 0.91057 7 4 C 1S 1.22141 8 1PX 0.99138 9 1PY 0.95039 10 1PZ 0.99917 11 5 H 1S 0.91755 12 6 H 1S 0.92037 13 7 C 1S 1.21886 14 1PX 0.95530 15 1PY 0.96425 16 1PZ 1.01812 17 8 H 1S 0.92131 18 9 H 1S 0.92248 19 10 C 1S 1.24044 20 1PX 0.94086 21 1PY 0.98936 22 1PZ 1.03109 23 11 H 1S 0.88050 24 12 H 1S 0.89770 25 13 C 1S 1.21986 26 1PX 0.94888 27 1PY 0.97619 28 1PZ 1.01632 29 14 H 1S 0.92489 30 15 H 1S 0.92440 31 16 C 1S 1.21013 32 1PX 0.95826 33 1PY 0.98393 34 1PZ 0.99911 35 17 H 1S 0.92341 36 18 H 1S 0.92021 37 19 C 1S 1.22253 38 1PX 0.98078 39 1PY 1.00457 40 1PZ 0.99758 41 20 H 1S 0.87202 42 21 H 1S 0.92341 43 22 C 1S 1.21622 44 1PX 0.96420 45 1PY 1.00425 46 1PZ 0.97367 47 23 H 1S 0.92219 48 24 H 1S 0.92308 49 25 C 1S 1.21309 50 1PX 0.97864 51 1PY 1.00970 52 1PZ 0.95339 53 26 H 1S 0.92298 54 27 H 1S 0.91958 55 28 C 1S 1.20441 56 1PX 0.92836 57 1PY 1.00541 58 1PZ 0.98334 59 29 H 1S 0.90911 60 30 H 1S 0.91085 61 31 C 1S 1.20392 62 1PX 0.95358 63 1PY 0.97052 64 1PZ 0.93592 65 32 C 1S 1.21692 66 1PX 0.95810 67 1PY 0.99968 68 1PZ 0.94784 69 33 C 1S 1.20786 70 1PX 0.92674 71 1PY 1.03231 72 1PZ 0.99130 73 34 C 1S 1.22014 74 1PX 0.91264 75 1PY 1.01093 76 1PZ 0.98882 77 35 H 1S 0.85697 78 36 C 1S 1.20625 79 1PX 0.96912 80 1PY 0.97762 81 1PZ 0.95769 82 37 H 1S 0.86931 83 38 C 1S 1.20709 84 1PX 0.95087 85 1PY 0.99654 86 1PZ 0.93755 87 39 H 1S 0.86525 88 40 H 1S 0.86151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116472 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.910451 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.910570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917550 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.920373 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 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29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 4.063940 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.122550 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.158218 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.132527 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.856970 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110682 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.869307 0.000000 0.000000 0.000000 38 C 0.000000 4.092057 0.000000 0.000000 39 H 0.000000 0.000000 0.865254 0.000000 40 H 0.000000 0.000000 0.000000 0.861507 Mulliken atomic charges: 1 1 C -0.116472 2 H 0.089549 3 H 0.089430 4 C -0.162345 5 H 0.082450 6 H 0.079627 7 C -0.156534 8 H 0.078690 9 H 0.077523 10 C -0.201739 11 H 0.119498 12 H 0.102299 13 C -0.161257 14 H 0.075110 15 H 0.075597 16 C -0.151434 17 H 0.076592 18 H 0.079786 19 C -0.205466 20 H 0.127982 21 H 0.076587 22 C -0.158336 23 H 0.077810 24 H 0.076918 25 C -0.154821 26 H 0.077019 27 H 0.080419 28 C -0.121513 29 H 0.090888 30 H 0.089152 31 C -0.063940 32 C -0.122550 33 C -0.158218 34 C -0.132527 35 H 0.143030 36 C -0.110682 37 H 0.130693 38 C -0.092057 39 H 0.134746 40 H 0.138493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062508 2 H 0.000000 3 H 0.000000 4 C -0.000268 5 H 0.000000 6 H 0.000000 7 C -0.000321 8 H 0.000000 9 H 0.000000 10 C 0.020057 11 H 0.000000 12 H 0.000000 13 C -0.010549 14 H 0.000000 15 H 0.000000 16 C 0.004944 17 H 0.000000 18 H 0.000000 19 C -0.000897 20 H 0.000000 21 H 0.000000 22 C -0.003608 23 H 0.000000 24 H 0.000000 25 C 0.002616 26 H 0.000000 27 H 0.000000 28 C 0.058528 29 H 0.000000 30 H 0.000000 31 C -0.063940 32 C 0.020480 33 C -0.027525 34 C 0.002219 35 H 0.000000 36 C 0.027811 37 H 0.000000 38 C -0.092057 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= -0.2193 Y= -0.0693 Z= 0.1081 Tot= 0.2541 N-N= 6.802854417063D+02 E-N=-1.155652816879D+03 KE=-1.446712595806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559756 -2.638855 2 O -1.403584 -2.456393 3 O -1.348963 -2.435198 4 O -1.254640 -2.291099 5 O -1.208524 -2.286619 6 O -1.148013 -2.250464 7 O -1.083479 -2.098851 8 O -1.072838 -2.123841 9 O -0.929611 -1.923827 10 O -0.925719 -1.922152 11 O -0.868696 -1.878264 12 O -0.817920 -1.811651 13 O -0.805653 -1.721978 14 O -0.765115 -1.682341 15 O -0.751501 -1.633795 16 O -0.633429 -1.531171 17 O -0.617974 -1.525264 18 O -0.614078 -1.524446 19 O -0.598454 -1.536377 20 O -0.585182 -1.474709 21 O -0.567423 -1.527551 22 O -0.556698 -1.504184 23 O -0.540037 -1.489096 24 O -0.532884 -1.380177 25 O -0.524753 -1.414127 26 O -0.516098 -1.439681 27 O -0.507032 -1.418958 28 O -0.486184 -1.359302 29 O -0.481910 -1.364420 30 O -0.476622 -1.478913 31 O -0.467062 -1.470312 32 O -0.455646 -1.319546 33 O -0.451917 -1.306377 34 O -0.446809 -1.324501 35 O -0.439928 -1.390958 36 O -0.429775 -1.426144 37 O -0.421767 -1.328137 38 O -0.417095 -1.289733 39 O -0.410778 -1.272292 40 O -0.406312 -1.387526 41 O -0.399130 -1.268314 42 O -0.393273 -1.363841 43 O -0.340761 -1.567879 44 O -0.315469 -1.496369 45 V 0.015518 -1.488915 46 V 0.020302 -1.519317 47 V 0.099867 -1.444521 48 V 0.136577 -1.318484 49 V 0.139378 -1.252422 50 V 0.140734 -1.345539 51 V 0.143229 -1.292213 52 V 0.145980 -1.284079 53 V 0.150281 -1.257846 54 V 0.151812 -1.087792 55 V 0.152266 -1.102214 56 V 0.155644 -1.109369 57 V 0.158416 -1.082711 58 V 0.161034 -1.050914 59 V 0.162448 -1.238918 60 V 0.164644 -1.112210 61 V 0.167178 -1.228807 62 V 0.170320 -1.080209 63 V 0.171135 -1.076011 64 V 0.174275 -1.131156 65 V 0.179485 -1.158595 66 V 0.180005 -1.000750 67 V 0.180900 -1.056615 68 V 0.184170 -1.009612 69 V 0.185066 -0.978775 70 V 0.186682 -0.949893 71 V 0.188055 -1.070170 72 V 0.189939 -1.054246 73 V 0.191217 -0.942383 74 V 0.192875 -1.129533 75 V 0.193819 -1.060617 76 V 0.194453 -0.985650 77 V 0.196311 -0.987404 78 V 0.197400 -0.983402 79 V 0.199184 -0.961883 80 V 0.201711 -1.219953 81 V 0.204928 -1.107990 82 V 0.205959 -1.024944 83 V 0.208229 -1.011363 84 V 0.211429 -1.237102 85 V 0.212373 -1.231756 86 V 0.213998 -0.959218 87 V 0.218138 -0.955526 88 V 0.225063 -1.279524 Total kinetic energy from orbitals=-1.446712595806D+02 Leave Link 601 at Thu May 7 11:58:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 11:58:46 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. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7789686947 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 11:58:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.778D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 11:58:46 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 11:58:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_gdv_1.chk Guess basis will be translated and rotated to current coordinates. 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 11:58:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 11:58:50 2009, MaxMem= 157286400 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-05 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV -0.001068 CU -0.017548 UV -0.009414 TOTAL -230.727152 WARNING! : large rotation I J = 23 22 Step scaled by 0.7749277749913271 ITN= 1 MaxIt= 64 E= -230.6991215293 DE=-2.31D+02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 27 24 Step scaled by 0.6536161230382913 ITN= 2 MaxIt= 64 E= -230.7248863729 DE=-2.58D-02 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7383643795 DE=-1.35D-02 Acc= 1.00D-05 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7571382752 DE=-1.88D-02 Acc= 1.00D-05 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7601937953 DE=-3.06D-03 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7609875799 DE=-7.94D-04 Acc= 1.00D-05 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7611540507 DE=-1.66D-04 Acc= 1.00D-05 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7612426005 DE=-8.85D-05 Acc= 1.00D-05 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7612824625 DE=-3.99D-05 Acc= 1.00D-05 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7613012198 DE=-1.88D-05 Acc= 1.00D-05 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7613111082 DE=-9.89D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7613165620 ( 1) 0.9382332 ( 3)-0.1545832 ( 31)-0.1476557 ( 17) 0.1383583 ( 13)-0.1173267 ( 36) 0.1114025 ( 64) 0.1098182 ( 60)-0.0413491 ( 29)-0.0411147 ( 101)-0.0394051 ( 67) 0.0339783 ( 14)-0.0337871 ( 42)-0.0337302 ( 11)-0.0334194 ( 69)-0.0330923 ( 40)-0.0328355 ( 78)-0.0314729 ( 105)-0.0262657 ( 142)-0.0256849 ( 135) 0.0143742 ( 171) 0.0140331 ( 160) 0.0123806 ( 70) 0.0109978 ( 71) 0.0107373 ( 145) 0.0103657 ( 116) 0.0101352 ( 163)-0.0097435 ( 98) 0.0092522 ( 39)-0.0089541 ( 133) 0.0088027 ( 77) 0.0087355 ( 35)-0.0086784 ( 65) 0.0084570 ( 57)-0.0080676 ( 53)-0.0079358 ( 110) 0.0074527 ( 146) 0.0070946 ( 80)-0.0069923 ( 51)-0.0065240 ( 50)-0.0065237 ( 84) 0.0064349 ( 86) 0.0063978 ( 91) 0.0063606 ( 113)-0.0061227 ( 68) 0.0060094 ( 63) 0.0058795 ( 103)-0.0057064 ( 26)-0.0052213 ( 45)-0.0049984 ( 115)-0.0048966 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195914D+01 2 -0.228909D-04 0.189876D+01 3 -0.368343D-05 0.549698D-05 0.189404D+01 4 0.181358D-04 -0.129394D-03 0.503657D-06 0.107162D+00 5 -0.740429D-06 -0.975754D-06 -0.102480D-03 0.424852D-05 0.102591D+00 6 -0.286363D-05 -0.171201D-04 0.193382D-04 -0.161058D-05 0.242730D-04 6 6 0.383025D-01 MCSCF converged. Leave Link 510 at Thu May 7 11:59:15 2009, MaxMem= 157286400 cpu: 24.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00005 0.00000 -0.00020 0.00004 -0.00001 2 2S 0.00032 -0.00052 0.00120 0.00036 0.00006 3 2 H 1S -0.00005 -0.00001 0.00004 -0.00021 -0.00001 4 2S 0.00013 0.00055 0.00039 0.00127 0.00003 5 3 C 1S 0.05832 0.10290 0.00383 0.98612 -0.05193 6 2S 0.00149 0.00276 -0.00009 0.02771 -0.00161 7 2PX 0.00003 0.00004 0.00004 -0.00027 0.00012 8 2PY 0.00008 0.00006 -0.00001 0.00001 -0.00001 9 2PZ 0.00009 0.00011 0.00003 -0.00010 -0.00006 10 3S 0.00087 0.00456 0.00284 -0.01526 0.00310 11 3PX 0.00003 -0.00170 -0.00147 0.00277 -0.00107 12 3PY -0.00023 -0.00083 -0.00042 0.00072 0.00012 13 3PZ -0.00077 -0.00184 -0.00066 0.00100 0.00055 14 4XX -0.00022 -0.00045 -0.00003 -0.00187 -0.00004 15 4YY -0.00023 -0.00040 -0.00010 -0.00222 0.00004 16 4ZZ -0.00030 -0.00059 -0.00004 -0.00161 -0.00017 17 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 18 4XZ 0.00003 -0.00005 -0.00001 -0.00010 0.00007 19 4YZ -0.00005 -0.00013 0.00002 0.00034 -0.00008 20 4 C 1S 0.57853 0.80133 0.02294 -0.11822 0.00291 21 2S 0.01603 0.02256 0.00067 -0.00353 -0.00003 22 2PX 0.00005 -0.00023 -0.00001 0.00003 0.00002 23 2PY 0.00009 0.00010 -0.00002 -0.00005 0.00000 24 2PZ 0.00007 0.00011 0.00000 -0.00023 -0.00001 25 3S -0.00367 -0.01488 -0.00374 0.00757 -0.00022 26 3PX -0.00084 0.00315 0.00142 -0.00128 -0.00001 27 3PY -0.00009 -0.00098 -0.00048 0.00111 -0.00005 28 3PZ -0.00045 -0.00154 -0.00104 0.00245 0.00001 29 4XX -0.00141 -0.00116 0.00014 -0.00008 0.00002 30 4YY -0.00145 -0.00173 -0.00001 0.00007 -0.00003 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4YY 0.00000 0.00000 -0.00028 -0.00001 0.00005 95 4ZZ 0.00000 -0.00030 0.00374 0.00057 0.00088 96 4XY 0.00000 0.00000 0.00003 0.00005 0.00005 97 4XZ 0.00000 -0.00003 0.00030 0.00142 0.00006 98 4YZ 0.00000 -0.00003 0.00032 0.00005 0.00148 99 11 H 1S -0.00025 0.00000 0.00000 0.00000 0.00000 100 2S -0.00072 0.00000 0.00008 0.00000 0.00002 101 12 H 1S 0.00000 -0.00209 0.03154 0.05663 0.00309 102 2S 0.00001 -0.00100 0.01133 0.02894 0.00163 71 72 73 74 75 71 2PZ 0.40007 72 3S 0.00000 0.16326 73 3PX 0.00000 0.00000 0.08745 74 3PY 0.00000 0.00000 0.00000 0.17300 75 3PZ 0.09478 0.00000 0.00000 0.00000 0.07871 76 4XX 0.00000 0.00466 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00479 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00396 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 -0.00036 -0.00099 0.00015 -0.00020 -0.00512 83 2S -0.00393 -0.00302 -0.00339 -0.00018 -0.00966 84 10 C 1S -0.00264 -0.00046 0.00009 -0.00012 -0.00227 85 2S 0.03762 0.01310 -0.00125 0.00141 0.02608 86 2PX 0.00470 0.00063 -0.00622 -0.00045 0.00089 87 2PY 0.00862 0.00158 -0.00006 0.02362 0.00386 88 2PZ 0.07866 0.02526 0.00202 0.00421 0.01522 89 3S 0.02434 0.01364 -0.00083 0.00045 0.01820 90 3PX 0.00142 0.00232 -0.01862 -0.00069 -0.00027 91 3PY 0.00438 0.00119 -0.00009 0.04291 0.00325 92 3PZ 0.01521 0.01612 0.00157 0.00337 0.00130 93 4XX -0.00142 -0.00138 -0.00025 -0.00002 -0.00137 94 4YY -0.00050 -0.00051 0.00003 -0.00023 -0.00026 95 4ZZ 0.00434 0.00304 0.00040 0.00053 0.00123 96 4XY 0.00011 0.00001 0.00000 0.00003 0.00002 97 4XZ 0.00080 0.00009 0.00089 0.00002 0.00009 98 4YZ 0.00086 0.00009 0.00001 0.00132 0.00008 99 11 H 1S 0.00000 0.00001 -0.00002 0.00000 0.00012 100 2S 0.00031 0.00024 -0.00006 0.00010 0.00162 101 12 H 1S 0.03780 0.03573 0.04403 0.00262 0.02898 102 2S 0.01904 0.01827 0.03352 0.00211 0.02187 76 77 78 79 80 76 4XX 0.00187 77 4YY -0.00014 0.00047 78 4ZZ -0.00030 -0.00010 0.00151 79 4XY 0.00000 0.00000 0.00000 0.00071 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00242 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00005 0.00000 0.00005 0.00001 0.00009 83 2S -0.00066 0.00006 0.00057 0.00001 0.00017 84 10 C 1S 0.00001 0.00000 -0.00029 0.00000 -0.00003 85 2S -0.00069 -0.00024 0.00363 0.00002 0.00029 86 2PX 0.00005 -0.00003 0.00067 0.00006 0.00140 87 2PY -0.00008 0.00005 0.00089 0.00004 0.00005 88 2PZ -0.00144 -0.00042 0.00419 0.00007 0.00063 89 3S -0.00144 -0.00046 0.00306 0.00000 0.00008 90 3PX -0.00009 -0.00010 0.00040 0.00006 0.00117 91 3PY -0.00017 -0.00019 0.00062 0.00006 0.00000 92 3PZ -0.00196 -0.00003 0.00147 0.00001 0.00004 93 4XX 0.00003 0.00000 -0.00008 0.00000 -0.00002 94 4YY 0.00000 0.00001 -0.00006 0.00000 -0.00001 95 4ZZ -0.00006 -0.00006 0.00039 -0.00001 -0.00002 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 -0.00001 -0.00003 -0.00002 -0.00031 98 4YZ -0.00001 0.00001 0.00008 -0.00001 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00329 -0.00055 0.00097 0.00038 0.00544 102 2S 0.00235 -0.00039 0.00047 0.00006 0.00091 81 82 83 84 85 81 4YZ 0.00071 82 9 H 1S 0.00000 0.21131 83 2S 0.00001 0.08838 0.09651 84 10 C 1S -0.00003 0.00000 0.00000 2.05965 85 2S 0.00030 0.00000 0.00010 -0.02061 0.29291 86 2PX 0.00003 0.00000 0.00008 0.00000 0.00000 87 2PY 0.00143 0.00000 0.00001 0.00000 0.00000 88 2PZ 0.00081 0.00000 0.00033 0.00000 0.00000 89 3S 0.00008 0.00002 0.00038 -0.02649 0.17839 90 3PX 0.00000 -0.00003 0.00031 0.00000 0.00000 91 3PY 0.00122 0.00001 0.00008 0.00000 0.00000 92 3PZ 0.00009 0.00016 0.00178 0.00000 0.00000 93 4XX -0.00002 0.00000 -0.00001 -0.00075 0.00762 94 4YY 0.00000 0.00000 0.00000 0.00001 -0.00647 95 4ZZ 0.00005 0.00000 0.00001 -0.00050 0.00426 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 -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 100 2S 0.00000 0.00000 0.00001 0.00012 -0.00181 101 12 H 1S 0.00022 -0.00001 -0.00041 0.00000 -0.00020 102 2S 0.00002 -0.00041 -0.00132 0.00015 -0.00217 86 87 88 89 90 86 2PX 0.38522 87 2PY 0.00000 0.32489 88 2PZ 0.00000 0.00000 0.39720 89 3S 0.00000 0.00000 0.00000 0.17261 90 3PX 0.11757 0.00000 0.00000 0.00000 0.12476 91 3PY 0.00000 0.12946 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.08740 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00576 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00426 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00268 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 -0.00044 -0.00088 0.00091 100 2S -0.00132 -0.00078 -0.00501 -0.00267 -0.00015 101 12 H 1S -0.00004 -0.00005 -0.00061 -0.00104 -0.00167 102 2S -0.00033 -0.00050 -0.00678 -0.00314 -0.00227 91 92 93 94 95 91 3PY 0.16630 92 3PZ 0.00000 0.06612 93 4XX 0.00000 0.00000 0.00268 94 4YY 0.00000 0.00000 -0.00016 0.00053 95 4ZZ 0.00000 0.00000 -0.00040 -0.00011 0.00146 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 -0.00058 -0.00486 -0.00002 0.00000 0.00007 100 2S -0.00130 -0.01034 -0.00041 0.00005 0.00056 101 12 H 1S -0.00033 -0.00319 -0.00001 0.00000 0.00003 102 2S -0.00086 -0.00968 0.00001 0.00006 -0.00011 96 97 98 99 100 96 4XY 0.00058 97 4XZ 0.00000 0.00173 98 4YZ 0.00000 0.00000 0.00087 99 11 H 1S 0.00000 0.00000 0.00002 0.21013 100 2S -0.00002 -0.00007 0.00005 0.08618 0.09166 101 12 H 1S 0.00000 0.00005 0.00001 0.00000 0.00000 102 2S 0.00001 0.00019 0.00001 0.00000 -0.00010 101 102 101 12 H 1S 0.21115 102 2S 0.08798 0.09603 Gross orbital populations: 1 1 1 H 1S 0.51822 2 2S 0.29000 3 2 H 1S 0.52060 4 2S 0.28783 5 3 C 1S 1.99656 6 2S 0.66480 7 2PX 0.71745 8 2PY 0.57191 9 2PZ 0.71609 10 3S 0.49296 11 3PX 0.33705 12 3PY 0.41228 13 3PZ 0.22870 14 4XX 0.02408 15 4YY -0.01058 16 4ZZ 0.01794 17 4XY 0.00654 18 4XZ 0.01462 19 4YZ 0.00685 20 4 C 1S 1.99656 21 2S 0.66529 22 2PX 0.72803 23 2PY 0.57380 24 2PZ 0.70154 25 3S 0.49785 26 3PX 0.27345 27 3PY 0.41887 28 3PZ 0.28040 29 4XX 0.02627 30 4YY -0.01118 31 4ZZ 0.01638 32 4XY 0.00655 33 4XZ 0.01474 34 4YZ 0.00636 35 5 C 1S 1.99657 36 2S 0.66962 37 2PX 0.75723 38 2PY 0.55382 39 2PZ 0.72051 40 3S 0.48284 41 3PX 0.17156 42 3PY 0.44322 43 3PZ 0.33714 44 4XX 0.02080 45 4YY -0.01632 46 4ZZ 0.02998 47 4XY 0.00745 48 4XZ 0.01418 49 4YZ 0.00371 50 6 C 1S 1.99656 51 2S 0.66472 52 2PX 0.72669 53 2PY 0.56729 54 2PZ 0.70212 55 3S 0.50404 56 3PX 0.18981 57 3PY 0.43217 58 3PZ 0.35809 59 4XX 0.02022 60 4YY -0.01206 61 4ZZ 0.02497 62 4XY 0.00746 63 4XZ 0.01276 64 4YZ 0.00535 65 7 H 1S 0.52987 66 2S 0.26832 67 8 C 1S 1.99657 68 2S 0.67011 69 2PX 0.74554 70 2PY 0.55407 71 2PZ 0.73558 72 3S 0.47848 73 3PX 0.26429 74 3PY 0.43717 75 3PZ 0.24518 76 4XX 0.02596 77 4YY -0.01639 78 4ZZ 0.02184 79 4XY 0.00539 80 4XZ 0.01761 81 4YZ 0.00554 82 9 H 1S 0.53291 83 2S 0.27476 84 10 C 1S 1.99657 85 2S 0.66398 86 2PX 0.70619 87 2PY 0.56266 88 2PZ 0.73035 89 3S 0.49446 90 3PX 0.35338 91 3PY 0.42154 92 3PZ 0.21015 93 4XX 0.02951 94 4YY -0.01358 95 4ZZ 0.01881 96 4XY 0.00408 97 4XZ 0.01333 98 4YZ 0.00697 99 11 H 1S 0.53053 100 2S 0.27084 101 12 H 1S 0.53260 102 2S 0.27353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487892 0.000012 0.000238 0.001977 0.003061 -0.024961 2 H 0.000012 0.489705 0.381918 -0.023606 -0.041214 0.002108 3 C 0.000238 0.381918 4.947347 0.526631 0.529327 -0.048260 4 C 0.001977 -0.023606 0.526631 4.927688 -0.046258 0.524261 5 C 0.003061 -0.041214 0.529327 -0.046258 4.928626 -0.027845 6 C -0.024961 0.002108 -0.048260 0.524261 -0.027845 4.936328 7 H -0.000082 -0.001200 -0.029189 0.384396 0.002414 -0.029758 8 C -0.037961 0.003237 -0.049611 -0.025956 0.540119 -0.046403 9 H -0.000148 -0.002582 -0.032903 0.002579 0.388442 0.000108 10 C 0.381636 0.000295 -0.034029 -0.046125 -0.051571 0.527404 11 H -0.001180 -0.000090 0.002559 -0.030721 0.000189 0.384588 12 H -0.002266 -0.000159 0.003204 0.000063 -0.032963 0.002618 7 8 9 10 11 12 1 H -0.000082 -0.037961 -0.000148 0.381636 -0.001180 -0.002266 2 H -0.001200 0.003237 -0.002582 0.000295 -0.000090 -0.000159 3 C -0.029189 -0.049611 -0.032903 -0.034029 0.002559 0.003204 4 C 0.384396 -0.025956 0.002579 -0.046125 -0.030721 0.000063 5 C 0.002414 0.540119 0.388442 -0.051571 0.000189 -0.032963 6 C -0.029758 -0.046403 0.000108 0.527404 0.384588 0.002618 7 H 0.470468 0.000146 -0.000107 0.002310 -0.001223 0.000010 8 C 0.000146 4.914503 -0.033365 0.532606 0.002399 0.387200 9 H -0.000107 -0.033365 0.484580 0.003216 0.000010 -0.002157 10 C 0.002310 0.532606 0.003216 4.944333 -0.029214 -0.032441 11 H -0.001223 0.002399 0.000010 -0.029214 0.474152 -0.000106 12 H 0.000010 0.387200 -0.002157 -0.032441 -0.000106 0.483129 Mulliken atomic charges: 1 1 H 0.191781 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 0.191576 29 H 0.000000 30 H 0.000000 31 C -0.197233 32 C -0.194927 33 C -0.192326 34 C -0.200188 35 H 0.201815 36 C -0.186913 37 H 0.192328 38 C -0.198419 39 H 0.198638 40 H 0.193868 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 -0.005657 32 C 0.006888 33 C 0.000002 34 C -0.001550 35 H 0.000000 36 C 0.006955 37 H 0.000000 38 C -0.006638 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 716.8522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0108 Y= 0.1002 Z= 0.0296 Tot= 0.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0912 YY= -38.5419 ZZ= -32.3354 XY= -0.3916 XZ= -0.1091 YZ= 2.2816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2316 YY= -4.2191 ZZ= 1.9875 XY= -0.3916 XZ= -0.1091 YZ= 2.2816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0161 YYY= 149.1457 ZZZ= -18.0459 XYY= 7.3234 XXY= 43.5916 XXZ= -6.2935 XZZ= 4.4443 YZZ= 41.9281 YYZ= -14.0407 XYZ= 1.0748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.8065 YYYY= -455.7959 ZZZZ= -256.3676 XXXY= -13.5499 XXXZ= 0.5035 YYYX= -19.1435 YYYZ= 3.7381 ZZZX= 2.1963 ZZZY= -2.9512 XXYY= -122.2514 XXZZ= -88.0582 YYZZ= -112.2430 XXYZ= 0.5298 YYXZ= -1.8926 ZZXY= -3.3759 N-N= 2.037789686947D+02 E-N=-9.448244311498D+02 KE= 2.305805531614D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.994361 2 O 0.000000 16.007447 3 O 0.000000 16.003778 4 O 0.000000 16.002850 5 O 0.000000 15.991733 6 O 0.000000 16.009739 7 O 0.000000 1.452432 8 O 0.000000 1.557623 9 O 0.000000 1.562990 10 O 0.000000 1.425248 11 O 0.000000 1.426834 12 O 0.000000 0.925529 13 O 0.000000 1.256076 14 O 0.000000 1.428943 15 O 0.000000 1.190205 16 O 0.000000 1.179746 17 O 0.000000 1.363609 18 O 0.000000 1.380727 19 O 0.000000 0.898758 20 O 0.000000 1.070549 21 O 0.000000 1.076313 22 V 0.000000 1.647973 23 V 0.000000 1.656950 24 V 0.000000 2.144272 25 V 0.000000 0.839441 26 V 0.000000 0.820119 27 V 0.000000 0.814010 28 V 0.000000 0.951338 29 V 0.000000 1.018763 30 V 0.000000 0.950461 31 V 0.000000 1.282861 32 V 0.000000 1.294513 33 V 0.000000 1.312637 34 V 0.000000 1.344371 35 V 0.000000 1.462843 36 V 0.000000 1.782538 37 V 0.000000 1.907403 38 V 0.000000 2.560964 39 V 0.000000 1.630498 40 V 0.000000 1.562141 41 V 0.000000 2.054093 42 V 0.000000 2.004957 43 V 0.000000 2.305309 44 V 0.000000 1.944547 45 V 0.000000 2.337858 46 V 0.000000 2.069565 47 V 0.000000 2.009581 48 V 0.000000 1.985305 49 V 0.000000 1.755230 50 V 0.000000 2.783487 51 V 0.000000 2.705692 52 V 0.000000 2.520596 53 V 0.000000 2.831700 54 V 0.000000 2.852662 55 V 0.000000 2.681511 56 V 0.000000 2.697132 57 V 0.000000 2.722374 58 V 0.000000 3.248381 59 V 0.000000 2.129646 60 V 0.000000 2.158706 61 V 0.000000 2.332342 62 V 0.000000 2.331875 63 V 0.000000 2.581561 64 V 0.000000 2.432496 65 V 0.000000 2.457929 66 V 0.000000 2.518411 67 V 0.000000 2.551057 68 V 0.000000 2.706679 69 V 0.000000 2.706961 70 V 0.000000 2.715777 71 V 0.000000 2.761179 72 V 0.000000 2.953784 73 V 0.000000 3.170703 74 V 0.000000 2.923866 75 V 0.000000 3.234819 76 V 0.000000 3.451872 77 V 0.000000 3.508993 78 V 0.000000 3.631575 79 V 0.000000 3.635461 80 V 0.000000 3.471430 81 V 0.000000 3.507103 82 V 0.000000 3.496600 83 V 0.000000 3.386437 84 V 0.000000 3.581346 85 V 0.000000 3.605891 86 V 0.000000 3.608958 87 V 0.000000 4.056305 88 V 0.000000 4.153574 89 V 0.000000 3.976347 90 V 0.000000 4.473037 91 V 0.000000 4.573990 92 V 0.000000 4.610780 93 V 0.000000 4.248048 94 V 0.000000 4.422306 95 V 0.000000 5.005771 96 V 0.000000 5.176615 97 V 0.000000 10.171203 98 V 0.000000 10.211956 99 V 0.000000 10.218551 100 V 0.000000 10.125127 101 V 0.000000 10.158077 102 V 0.000000 10.354772 Total kinetic energy from orbitals= 2.304109816982D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 7 11:59:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 11:59:15 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 11:59:16 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 11:59:16 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 11:59:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_gdv_1.chk Guess basis will be translated and rotated to current coordinates. 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 11:59:16 2009, MaxMem= 157286400 cpu: 0.3 (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= 0.486289308602892E-01 DIIS: error= 5.60D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.486289308602892E-01 IErMin= 1 ErrMin= 5.60D-06 ErrMax= 5.60D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.38D-06 MaxDP=1.82D-05 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=3.38D-06 MaxDP=1.82D-05 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.486289308603E-01 A.U. after 2 cycles Convg = 0.3383D-05 -V/T = 1.0010 KE=-4.959643085992D+01 PE=-1.693398703655D+02 EE= 9.905946040747D+01 Leave Link 502 at Thu May 7 11:59:16 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 -- -1.44538 -1.16297 -1.15044 -0.85287 -0.84904 Alpha occ. eigenvalues -- -0.65966 -0.59978 -0.56582 -0.52698 -0.51812 Alpha occ. eigenvalues -- -0.49712 -0.44176 -0.43174 -0.35616 -0.35084 Alpha virt. eigenvalues -- 0.01763 0.01993 0.10468 0.14827 0.15129 Alpha virt. eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18795 Alpha virt. eigenvalues -- 0.19147 0.20320 0.20840 0.21126 0.22555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.44538 -1.16297 -1.15044 -0.85287 -0.84904 1 1 H 1S 0.09568 -0.05060 0.17783 0.00653 0.22295 2 2 H 1S 0.09902 0.04530 -0.18100 -0.02788 0.22251 3 3 C 1S 0.37920 0.15809 -0.47573 -0.00191 0.38996 4 1PX -0.11480 0.05600 0.03829 0.10474 0.10195 5 1PY -0.01705 -0.06654 -0.01144 -0.10758 0.02750 6 1PZ -0.02619 -0.18146 -0.05891 -0.29935 0.03513 7 4 C 1S 0.35543 0.50385 -0.11021 0.35998 -0.18523 8 1PX -0.08551 -0.05532 -0.12105 0.18799 0.13383 9 1PY 0.03682 0.00437 -0.04898 0.01248 0.09736 10 1PZ 0.07011 -0.01858 -0.14445 0.05579 0.23977 11 5 C 1S 0.40151 -0.33035 -0.36108 -0.31360 -0.20415 12 1PX -0.02812 0.15507 -0.14925 -0.18736 0.28118 13 1PY -0.02651 -0.01308 0.00803 -0.01902 -0.02415 14 1PZ -0.11469 -0.01662 0.03460 -0.06298 -0.12244 15 6 C 1S 0.35275 0.37012 0.36025 -0.35124 -0.20780 16 1PX 0.02087 0.14541 -0.13249 0.19486 -0.25082 17 1PY 0.03900 -0.01031 0.02836 0.00229 0.07477 18 1PZ 0.10616 -0.00238 0.03750 0.06855 0.10494 19 7 H 1S 0.09301 0.18629 -0.04170 0.21307 -0.11485 20 8 C 1S 0.40032 -0.46977 0.14064 0.32694 -0.18213 21 1PX 0.09641 -0.04690 -0.13395 -0.17907 -0.15283 22 1PY -0.02023 -0.01095 -0.03487 -0.00022 -0.04956 23 1PZ -0.07121 -0.02890 -0.16093 -0.04870 -0.27411 24 9 H 1S 0.10838 -0.12636 -0.14033 -0.18779 -0.12494 25 10 C 1S 0.37395 -0.11700 0.49029 -0.02165 0.39175 26 1PX 0.10615 0.06517 0.03425 -0.11274 -0.10961 27 1PY -0.00248 -0.06022 -0.02230 0.10132 0.01719 28 1PZ 0.05433 -0.18377 -0.03014 0.29667 -0.02043 29 11 H 1S 0.09261 0.13722 0.13629 -0.20711 -0.12820 30 12 H 1S 0.10768 -0.17908 0.05380 0.19665 -0.11214 6 7 8 9 10 O O O O O Eigenvalues -- -0.65966 -0.59978 -0.56582 -0.52698 -0.51812 1 1 H 1S 0.23692 -0.24595 -0.00011 -0.07780 -0.33051 2 2 H 1S 0.23627 0.24917 0.00420 0.08841 0.33184 3 3 C 1S 0.04709 0.23755 -0.02898 -0.00560 -0.04580 4 1PX 0.30152 0.16425 -0.15835 0.07508 0.41965 5 1PY 0.06486 0.08464 0.12967 0.06934 0.13760 6 1PZ 0.12030 0.03349 0.35859 0.11487 0.10344 7 4 C 1S 0.04659 -0.21750 0.00850 -0.05014 -0.01193 8 1PX 0.24026 -0.16346 -0.26108 0.37886 0.02523 9 1PY -0.08724 0.09306 -0.12976 -0.11735 -0.03108 10 1PZ -0.19319 0.11675 -0.30871 -0.21133 -0.17446 11 5 C 1S 0.03224 -0.23928 0.01052 0.02888 -0.05958 12 1PX 0.09278 -0.03263 0.37103 -0.15909 -0.03175 13 1PY 0.09218 -0.02329 -0.00301 -0.04532 0.11002 14 1PZ 0.31786 -0.21011 -0.10511 -0.30662 0.27836 15 6 C 1S 0.04250 0.21866 -0.00489 -0.03719 0.03967 16 1PX -0.05651 -0.01414 0.40686 -0.17599 -0.01995 17 1PY -0.09958 -0.08192 -0.08462 -0.10239 0.12567 18 1PZ -0.29639 -0.19367 -0.05319 -0.29497 0.30741 19 7 H 1S 0.23064 -0.27052 0.01702 0.31858 0.09425 20 8 C 1S 0.03301 0.23732 -0.00089 0.05525 0.03294 21 1PX -0.27775 -0.17813 -0.21287 0.35417 0.01593 22 1PY 0.07005 0.02890 -0.04146 -0.05003 -0.03647 23 1PZ 0.18800 0.13169 -0.32504 -0.22048 -0.14408 24 9 H 1S 0.23937 -0.27509 -0.01752 -0.24481 0.19306 25 10 C 1S 0.05029 -0.24017 -0.01240 0.00587 0.04448 26 1PX -0.31440 0.15144 -0.11585 0.06959 0.43226 27 1PY 0.01989 -0.03380 0.12764 0.02219 -0.05362 28 1PZ -0.09957 0.09375 0.37338 0.11144 0.12125 29 11 H 1S 0.22753 0.26314 -0.00627 0.24541 -0.23161 30 12 H 1S 0.23881 0.28160 -0.03625 -0.29475 -0.06774 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 -0.02988 -0.30917 -0.00450 -0.01538 2 2 H 1S 0.06500 -0.01224 -0.31384 0.01294 0.03447 3 3 C 1S -0.00658 0.00221 -0.01828 0.00431 0.01096 4 1PX 0.02205 0.13374 -0.31673 0.04109 0.10191 5 1PY 0.37427 -0.10649 0.00866 -0.17539 -0.49203 6 1PZ -0.13658 -0.30658 -0.09772 0.05802 0.21952 7 4 C 1S 0.00704 -0.01366 0.00117 0.00474 -0.02308 8 1PX -0.07200 -0.07091 0.30268 -0.04666 -0.01450 9 1PY 0.33918 0.15035 0.11767 -0.51897 -0.12059 10 1PZ -0.16186 0.27280 0.05604 0.24834 0.03606 11 5 C 1S 0.00267 0.01187 0.01310 -0.01828 -0.01993 12 1PX -0.10056 -0.09967 0.33348 -0.01827 -0.00565 13 1PY 0.38772 0.06188 0.14054 0.37136 -0.40623 14 1PZ -0.12539 0.32066 0.04090 -0.07008 0.09362 15 6 C 1S -0.00708 0.01029 0.00221 0.01634 0.01989 16 1PX 0.13534 0.09627 -0.29254 -0.04936 0.06237 17 1PY 0.33914 -0.12073 0.12417 -0.37611 0.39156 18 1PZ -0.10635 -0.28348 -0.12603 0.16091 -0.14730 19 7 H 1S -0.05154 -0.25177 0.15906 -0.01667 -0.01523 20 8 C 1S -0.01299 -0.00983 0.00982 -0.00113 0.02487 21 1PX 0.11552 0.08983 -0.30975 0.03303 0.01851 22 1PY 0.40515 -0.07049 0.13339 0.53107 0.12629 23 1PZ -0.04137 -0.32886 -0.14164 -0.10522 -0.02958 24 9 H 1S -0.04113 0.29416 0.13853 -0.00023 -0.02267 25 10 C 1S 0.00284 -0.00253 -0.01775 -0.00330 -0.00602 26 1PX -0.04254 -0.07084 0.31615 0.03598 0.12499 27 1PY 0.38062 0.10734 0.08397 0.14048 0.52573 28 1PZ -0.14827 0.33512 0.06922 -0.04121 -0.13023 29 11 H 1S -0.04179 0.27370 0.13049 0.00248 0.00613 30 12 H 1S -0.04400 -0.27836 0.17269 0.00123 0.01000 16 17 18 19 20 V V V V V Eigenvalues -- 0.01763 0.01993 0.10468 0.14827 0.15129 1 1 H 1S 0.01774 -0.00571 -0.08872 0.46666 0.02661 2 2 H 1S 0.03002 -0.01589 0.11342 -0.38099 0.19230 3 3 C 1S -0.00694 0.00626 -0.02197 0.20979 -0.01842 4 1PX -0.08313 0.03692 -0.12065 0.20124 -0.27601 5 1PY 0.49487 -0.18437 0.34039 0.10813 -0.01428 6 1PZ -0.20965 0.06896 -0.15641 -0.02417 0.19448 7 4 C 1S -0.01486 -0.01064 0.01625 -0.30365 -0.08989 8 1PX -0.00249 0.04324 -0.09635 0.18322 -0.20232 9 1PY -0.10294 0.52410 -0.34784 -0.05023 0.16499 10 1PZ 0.04061 -0.24317 0.12706 0.10776 0.21847 11 5 C 1S -0.00974 0.01595 0.00239 -0.10720 -0.06127 12 1PX 0.00556 0.00706 -0.07265 0.12499 -0.17240 13 1PY -0.41325 -0.36061 -0.40683 -0.05598 0.08343 14 1PZ 0.09911 0.07367 0.08183 0.05487 0.18816 15 6 C 1S -0.01336 0.01746 -0.01939 0.29825 0.06445 16 1PX -0.06058 -0.04261 -0.03413 0.17216 -0.20618 17 1PY -0.40139 -0.36539 0.35302 0.09956 0.08647 18 1PZ 0.15482 0.15645 -0.15392 0.11168 0.24529 19 7 H 1S 0.03373 -0.00327 0.03606 0.17689 0.40985 20 8 C 1S -0.01898 -0.00333 -0.00824 0.10722 0.09350 21 1PX -0.01699 0.02859 -0.04464 0.11552 -0.21765 22 1PY -0.11100 0.53490 0.40809 0.06885 0.01583 23 1PZ 0.02619 -0.10920 -0.12127 0.03718 0.19540 24 9 H 1S 0.03157 -0.02110 0.03597 0.03615 -0.11385 25 10 C 1S -0.00305 0.00074 0.00923 -0.27730 -0.13337 26 1PX 0.11912 -0.03592 -0.13645 0.17149 -0.14655 27 1PY 0.52135 -0.15755 -0.37149 -0.05910 0.12004 28 1PZ -0.13088 0.04429 0.07703 0.20485 0.20225 29 11 H 1S 0.02755 -0.02214 -0.01744 -0.09312 0.15603 30 12 H 1S 0.03429 -0.00062 -0.03192 -0.04647 -0.37315 21 22 23 24 25 V V V V V Eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18795 1 1 H 1S 0.14693 0.34364 -0.18036 0.14647 -0.26917 2 2 H 1S 0.01514 0.39734 -0.21811 -0.10007 -0.26969 3 3 C 1S -0.22632 -0.20134 0.38604 0.06762 -0.09030 4 1PX 0.10106 -0.21212 -0.08333 -0.06039 0.40014 5 1PY 0.12545 -0.12746 -0.02013 0.09889 0.09446 6 1PZ 0.15281 -0.08459 -0.00405 0.22741 0.10303 7 4 C 1S 0.19797 -0.07001 -0.24637 0.30854 0.01303 8 1PX 0.11866 -0.09831 -0.20251 -0.08063 -0.08663 9 1PY 0.04186 0.06705 -0.04225 -0.03244 0.07895 10 1PZ 0.21056 0.04678 -0.14202 -0.09857 0.18872 11 5 C 1S 0.18275 -0.15038 -0.23564 -0.38466 0.03198 12 1PX 0.16691 -0.02182 -0.20335 0.18054 0.07338 13 1PY -0.00291 -0.02988 0.02352 -0.01281 -0.07979 14 1PZ 0.19727 -0.26583 0.08062 0.04886 -0.29737 15 6 C 1S -0.22193 -0.10792 -0.26937 -0.27523 -0.02417 16 1PX 0.13120 -0.01085 0.24321 -0.14700 -0.03198 17 1PY 0.10958 0.03646 -0.01606 0.00714 0.12821 18 1PZ 0.19642 0.08501 0.00657 -0.01950 0.33232 19 7 H 1S -0.13177 0.17649 0.24738 -0.24029 0.14979 20 8 C 1S -0.17619 -0.11424 -0.17861 0.41882 0.06364 21 1PX 0.15827 0.14957 0.14832 0.12113 0.02588 22 1PY 0.07454 -0.04774 0.04835 0.03832 -0.04830 23 1PZ 0.14501 -0.20790 0.19609 0.10090 -0.18713 24 9 H 1S -0.37674 0.37440 0.14494 0.22425 0.21321 25 10 C 1S 0.11948 -0.19718 0.36665 -0.08992 -0.09023 26 1PX 0.19820 0.20436 0.10056 0.15221 -0.38712 27 1PY -0.04240 -0.06256 -0.03103 -0.09142 0.03477 28 1PZ 0.20983 0.01382 0.02615 -0.19458 -0.16380 29 11 H 1S 0.43690 0.17510 0.25615 0.17098 0.29376 30 12 H 1S 0.16976 0.33350 0.12326 -0.29829 0.07414 26 27 28 29 30 V V V V V Eigenvalues -- 0.19147 0.20320 0.20840 0.21126 0.22555 1 1 H 1S 0.02391 -0.18950 -0.07447 -0.11586 -0.12996 2 2 H 1S 0.07142 0.17880 -0.07126 0.14514 0.13118 3 3 C 1S 0.01518 -0.21039 0.04044 -0.15191 0.15182 4 1PX -0.04888 -0.16398 -0.10479 0.09160 -0.30218 5 1PY -0.05663 0.06521 0.13113 -0.13210 -0.08187 6 1PZ -0.11575 0.17800 0.35624 -0.36741 -0.13721 7 4 C 1S -0.04248 -0.10664 0.22221 -0.09117 -0.13734 8 1PX 0.37427 0.33490 0.15978 -0.12635 0.25015 9 1PY -0.11914 0.14716 0.02669 -0.04910 -0.11430 10 1PZ -0.21122 0.40174 0.07511 -0.10984 -0.23060 11 5 C 1S 0.05937 -0.17228 -0.25685 -0.04409 -0.13481 12 1PX -0.19660 0.11913 -0.18707 0.52811 0.09132 13 1PY -0.06667 -0.02234 -0.01681 -0.02937 0.08704 14 1PZ -0.30973 -0.03438 -0.04228 -0.15118 0.34026 15 6 C 1S 0.04112 0.13039 0.22186 0.04918 0.12138 16 1PX 0.16686 0.50396 -0.24500 -0.13248 0.05372 17 1PY 0.09820 -0.10090 0.02593 0.02800 0.11885 18 1PZ 0.29382 -0.10441 -0.01829 0.00522 0.32823 19 7 H 1S -0.32131 0.08532 -0.19226 0.07070 -0.15276 20 8 C 1S -0.09616 0.15272 -0.24135 0.08225 0.15155 21 1PX -0.36764 0.08893 0.26052 0.28026 0.28001 22 1PY 0.06265 0.03148 0.01210 0.07728 -0.06809 23 1PZ 0.21642 0.10404 0.13465 0.42674 -0.22007 24 9 H 1S 0.23512 0.12175 0.21908 0.06267 -0.15941 25 10 C 1S 0.03702 0.20983 0.03803 0.14515 -0.15128 26 1PX 0.02928 -0.02411 -0.19846 -0.13185 -0.31720 27 1PY 0.03223 -0.06471 0.14512 0.09417 0.02455 28 1PZ 0.13395 -0.21315 0.39926 0.27708 -0.11800 29 11 H 1S 0.23899 -0.10711 -0.18249 -0.03983 0.15907 30 12 H 1S -0.27265 -0.09995 0.23267 -0.09751 0.14991 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86969 2 2 H 1S 0.01361 0.87000 3 3 C 1S 0.00712 0.55572 1.21863 4 1PX -0.00477 0.72929 0.06412 0.98924 5 1PY 0.00100 0.19784 0.00620 -0.00176 0.98691 6 1PZ -0.00144 0.26526 0.01238 0.02307 -0.02361 7 4 C 1S 0.04707 -0.05061 0.28944 -0.06797 -0.17386 8 1PX -0.07155 -0.01526 0.07889 0.10210 -0.02768 9 1PY -0.01124 -0.02445 0.18426 -0.10048 0.47253 10 1PZ -0.02050 -0.07475 0.44926 -0.06911 -0.45899 11 5 C 1S 0.04716 -0.04144 0.27841 -0.38289 0.07452 12 1PX -0.06848 -0.04123 0.35455 -0.33732 0.07515 13 1PY -0.01512 0.02019 -0.07809 0.02309 0.58542 14 1PZ -0.02107 0.04223 -0.30325 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 -0.00937 0.00300 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 -0.04345 0.04609 -0.00946 0.02723 -0.00529 21 1PX 0.00723 0.06606 -0.02576 0.03346 0.00042 22 1PY 0.01943 -0.00719 -0.00081 0.00124 -0.00345 23 1PZ 0.06274 0.02620 -0.00613 0.02548 0.00016 24 9 H 1S -0.02728 -0.02466 -0.04676 0.05469 -0.01967 25 10 C 1S 0.55583 0.00712 -0.02662 0.01669 0.00296 26 1PX -0.74961 0.00446 -0.01611 0.01701 -0.05833 27 1PY 0.07606 0.00012 0.00153 0.04664 -0.29710 28 1PZ -0.27022 0.00139 -0.00644 0.00294 0.06840 29 11 H 1S -0.02109 -0.02934 0.04717 -0.00673 -0.03852 30 12 H 1S -0.02482 -0.02602 0.04679 -0.05909 -0.00074 6 7 8 9 10 6 1PZ 0.93952 7 4 C 1S -0.43163 1.21846 8 1PX -0.12023 0.04823 0.95853 9 1PY -0.46059 -0.02243 -0.00625 0.99325 10 1PZ -0.43053 -0.04328 -0.03422 -0.01781 0.94963 11 5 C 1S 0.28696 -0.01176 -0.00200 -0.00925 -0.02968 12 1PX 0.35664 -0.02185 0.00034 -0.01464 -0.04082 13 1PY -0.26088 0.00841 0.01272 0.00334 0.00147 14 1PZ -0.12616 0.02203 0.01580 0.02113 0.02636 15 6 C 1S 0.02730 0.27883 -0.45206 -0.03744 -0.14996 16 1PX 0.04297 0.44495 -0.55823 0.00409 -0.25816 17 1PY -0.00004 0.00395 0.02755 0.57385 -0.21552 18 1PZ 0.01212 0.16752 -0.26395 -0.21267 0.11659 19 7 H 1S 0.06782 0.57130 0.60090 -0.23238 -0.45569 20 8 C 1S -0.01443 -0.02451 0.01450 -0.00637 -0.00836 21 1PX -0.03668 -0.01152 -0.00252 -0.03425 -0.00277 22 1PY -0.00064 0.00676 -0.01493 -0.28654 0.14123 23 1PZ -0.00102 0.01091 -0.01714 0.04851 -0.03335 24 9 H 1S -0.03553 0.04610 0.01246 0.04751 0.05736 25 10 C 1S 0.00448 -0.01326 0.03255 0.00170 0.00836 26 1PX 0.03569 -0.02476 0.02965 0.00754 0.02300 27 1PY 0.11414 0.00651 -0.02430 0.00022 -0.00471 28 1PZ -0.05133 0.01799 -0.03514 0.00367 -0.00437 29 11 H 1S -0.05831 -0.04801 0.07043 0.01286 0.01758 30 12 H 1S 0.04948 0.00460 -0.00290 0.00111 0.00151 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.01617 0.93310 13 1PY 0.01450 0.00685 1.00386 14 1PZ 0.05819 0.01037 -0.00073 0.99042 15 6 C 1S -0.02629 0.00150 0.00295 0.01787 1.22234 16 1PX -0.00487 -0.02141 -0.05569 0.02186 -0.00956 17 1PY -0.00387 0.02400 -0.29668 0.07013 -0.02170 18 1PZ -0.01794 -0.00245 0.12265 -0.01542 -0.06014 19 7 H 1S 0.04596 0.05372 0.00743 -0.05134 -0.04847 20 8 C 1S 0.28639 -0.45393 -0.04261 -0.15460 -0.01188 21 1PX 0.45396 -0.55956 -0.03894 -0.23300 0.00224 22 1PY 0.00735 -0.02035 0.64630 -0.12046 0.00885 23 1PZ 0.16058 -0.24485 -0.13091 0.06401 0.03085 24 9 H 1S 0.56153 0.15399 0.19191 0.75903 0.00575 25 10 C 1S -0.01005 0.02415 0.00214 0.01105 0.28480 26 1PX -0.00968 0.01165 -0.00043 -0.01484 0.34900 27 1PY -0.00815 0.00376 -0.00344 -0.00039 -0.13827 28 1PZ -0.02668 0.04777 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 0.02015 0.04709 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.01212 0.99576 18 1PZ 0.01124 -0.00749 0.98645 19 7 H 1S -0.06645 0.00476 -0.03017 0.86516 20 8 C 1S 0.02174 -0.00887 -0.02119 0.00577 1.20663 21 1PX -0.00048 -0.00139 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 -0.00241 0.03806 24 9 H 1S 0.00104 0.00047 0.00441 -0.02659 -0.04344 25 10 C 1S -0.35587 0.15518 0.29040 0.04634 0.28264 26 1PX -0.27749 0.28135 0.29536 0.04884 0.10192 27 1PY 0.24234 0.52391 -0.31540 -0.03325 0.10775 28 1PZ 0.32275 -0.28172 -0.11248 -0.04092 0.45891 29 11 H 1S -0.15858 -0.26292 -0.72956 -0.01902 0.04518 30 12 H 1S -0.05237 0.04221 0.03773 0.01367 0.56200 21 22 23 24 25 21 1PX 0.96707 22 1PY -0.00840 1.00078 23 1PZ -0.02935 -0.00878 0.95778 24 9 H 1S -0.06231 0.00633 -0.02284 0.87338 25 10 C 1S -0.08102 -0.10233 -0.46114 0.04785 1.22122 26 1PX 0.10073 0.06827 -0.17151 0.01345 -0.05834 27 1PY 0.01421 0.59085 -0.27356 0.00187 0.00139 28 1PZ -0.14294 -0.27924 -0.55604 0.07474 -0.03013 29 11 H 1S -0.01011 0.00304 -0.07149 0.01209 -0.04810 30 12 H 1S -0.60820 0.14749 0.49400 -0.02626 -0.04611 26 27 28 29 30 26 1PX 0.98399 27 1PY 0.01493 0.99093 28 1PZ 0.02130 -0.01823 0.93806 29 11 H 1S -0.05732 0.01195 0.04374 0.86792 30 12 H 1S -0.01765 -0.02338 -0.06072 -0.02670 0.87251 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86969 2 2 H 1S 0.00000 0.87000 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 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.93952 7 4 C 1S 0.00000 1.21846 8 1PX 0.00000 0.00000 0.95853 9 1PY 0.00000 0.00000 0.00000 0.99325 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.94963 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.00000 0.93310 13 1PY 0.00000 0.00000 1.00386 14 1PZ 0.00000 0.00000 0.00000 0.99042 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.22234 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.00000 0.99576 18 1PZ 0.00000 0.00000 0.98645 19 7 H 1S 0.00000 0.00000 0.00000 0.86516 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 0.96707 22 1PY 0.00000 1.00078 23 1PZ 0.00000 0.00000 0.95778 24 9 H 1S 0.00000 0.00000 0.00000 0.87338 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 0.98399 27 1PY 0.00000 0.99093 28 1PZ 0.00000 0.00000 0.93806 29 11 H 1S 0.00000 0.00000 0.00000 0.86792 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87251 Gross orbital populations: 1 1 1 H 1S 0.86969 2 2 H 1S 0.87000 3 3 C 1S 1.21863 4 1PX 0.98924 5 1PY 0.98691 6 1PZ 0.93952 7 4 C 1S 1.21846 8 1PX 0.95853 9 1PY 0.99325 10 1PZ 0.94963 11 5 C 1S 1.20917 12 1PX 0.93310 13 1PY 1.00386 14 1PZ 0.99042 15 6 C 1S 1.22234 16 1PX 0.91962 17 1PY 0.99576 18 1PZ 0.98645 19 7 H 1S 0.86516 20 8 C 1S 1.20663 21 1PX 0.96707 22 1PY 1.00078 23 1PZ 0.95778 24 9 H 1S 0.87338 25 10 C 1S 1.22122 26 1PX 0.98399 27 1PY 0.99093 28 1PZ 0.93806 29 11 H 1S 0.86792 30 12 H 1S 0.87251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869687 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869997 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124167 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 0.865157 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132250 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134202 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872512 Mulliken atomic charges: 1 1 H 0.130313 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 0.130003 29 H 0.000000 30 H 0.000000 31 C -0.134293 32 C -0.119879 33 C -0.136551 34 C -0.124167 35 H 0.134843 36 C -0.132250 37 H 0.126616 38 C -0.134202 39 H 0.132079 40 H 0.127488 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 -0.004290 32 C 0.014964 33 C -0.009935 34 C 0.007912 35 H 0.000000 36 C -0.004762 37 H 0.000000 38 C -0.003890 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=-1.693399443484D+02 KE=-4.959643085992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.445376 -2.514328 2 O -1.162973 -2.190740 3 O -1.150442 -2.179508 4 O -0.852867 -1.817582 5 O -0.849039 -1.820437 6 O -0.659665 -1.425351 7 O -0.599782 -1.317287 8 O -0.565819 -1.659358 9 O -0.526984 -1.305688 10 O -0.518124 -1.299057 11 O -0.497119 -1.632535 12 O -0.441763 -1.249234 13 O -0.431738 -1.265485 14 O -0.356158 -1.563688 15 O -0.350841 -1.557937 16 V 0.017631 -1.439373 17 V 0.019927 -1.441633 18 V 0.104678 -1.372753 19 V 0.148267 -0.985384 20 V 0.151290 -0.959816 21 V 0.153180 -0.968639 22 V 0.159146 -0.752794 23 V 0.168785 -1.166654 24 V 0.173950 -1.147991 25 V 0.187953 -1.017926 26 V 0.191474 -1.023895 27 V 0.203205 -1.222587 28 V 0.208398 -1.152569 29 V 0.211264 -1.258179 30 V 0.225554 -1.193610 Total kinetic energy from orbitals=-4.959643085992D+01 Leave Link 601 at Thu May 7 11:59:17 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: 0.048628930860 ONIOM: gridpoint 2 method: high system: model energy: -230.761316561951 ONIOM: gridpoint 3 method: low system: real energy: 0.144888478800 ONIOM: extrapolated energy = -230.665057014012 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-8.71598245D-02-3.07483826D-02 6.24348003D-02 ONIOM: Dipole moment (Debye): X= -0.2215 Y= -0.0782 Z= 0.1587 Tot= 0.2835 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 11:59:17 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(CASSCF/6-31G(d):AM1)\Mixed\C16H24\ALASORO \07-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=read \\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=0.0486289\RMSD=3.383e-06\Dipole=-0.1063026,0.0336021,0.003 3252\Quadrupole=0.2463295,1.8344914,-2.0808209,-0.6815323,2.341885,0.7 278808\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 31.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian DV at Thu May 7 11:59:17 2009.