Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3098275.cx1/Gau-20485.inp -scrdir=/tmp/pbs.3098275.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 20486. 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 5-Nov-2009 ****************************************** %chk=/work/lmt09/oniom/oniom_rhfsto3g_am1_inputfile_nosymm %mem=800mb ------------------------------------------------------- #p oniom(RHF/STO-3G:am1)=onlyinputfiles pop=full nosymm ------------------------------------------------------- 1/30=1,38=1,52=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172,118=2/20; 1/52=2,53=2032,118=2/20; 1/30=1,52=2,53=1022,118=2/20; 99/5=1,9=1/99; Leave Link 1 at Thu Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------ sto3g starting orbital calc of bchdt ------------------------------------ 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 Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Thu Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) AM1 sto3g starting orbital calc of bchdt Point 3 -- low level on real system. 0 1 C -0.035089000000 1.010887000000 1.330420000000 H 0.365994000000 0.235394000000 0.711838000000 H -0.935727000000 0.660481000000 1.789731000000 C -0.323129000000 2.285691000000 0.484179000000 H -0.702530000000 3.047859000000 1.132295000000 H -1.048587000000 2.060305000000 -0.269354000000 C 0.983896000000 2.798525000000 -0.203538000000 H 1.332005000000 2.051805000000 -0.886275000000 H 0.772907000000 3.702462000000 -0.735781000000 C 2.093084000000 3.060075000000 0.850709000000 H 2.278899000000 2.141164000000 1.366436000000 H 1.774786000000 3.806383000000 1.548284000000 C 3.415381000000 3.524574000000 0.158930000000 H 3.295725000000 4.491963000000 -0.282365000000 H 3.670954000000 2.817601000000 -0.602497000000 C 4.543434000000 3.528876000000 1.220662000000 H 5.495493000000 3.727181000000 0.774388000000 H 4.367924000000 4.260174000000 1.981779000000 C 4.456281000000 2.127451000000 1.796023000000 H 3.479403000000 2.046995000000 2.225133000000 H 4.574031000000 1.434144000000 0.989574000000 C 5.463634000000 1.714145000000 2.887830000000 H 5.108574000000 0.758074000000 3.211499000000 H 6.456876000000 1.631187000000 2.498615000000 C 5.526159000000 2.646486000000 4.124035000000 H 5.836259000000 2.016484000000 4.931399000000 H 6.221698000000 3.449776000000 3.998138000000 C 4.176245000000 3.321927000000 4.394635000000 H 4.114326000000 3.568051000000 5.434101000000 H 4.123134000000 4.212585000000 3.804036000000 C 3.003688000000 2.488547000000 3.914278000000 C 2.972790000000 1.096362000000 3.761867000000 C 1.918003000000 3.272905000000 3.546773000000 C 1.938222000000 0.548655000000 2.964640000000 H 3.717611000000 0.472056000000 4.209510000000 C 0.910010000000 2.742444000000 2.788282000000 H 1.880394000000 4.301750000000 3.838260000000 C 0.975169000000 1.418853000000 2.399498000000 H 1.893799000000 -0.504464000000 2.780608000000 H 0.086018000000 3.353573000000 2.484210000000 -------------------------------------------------------------------------------- Leave Link 120 at Thu Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) RHF/STO-3G sto3g starting orbital calc of bchdt Point 2 -- high level on model system. 0 1 H(Iso=12) 0.243857585655 1.123532208217 1.625607623259 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.365994000000 0.235394000000 0.711838000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.935727000000 0.660481000000 1.789731000000 Bq-#1(Iso=12) -0.323129000000 2.285691000000 0.484179000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.702530000000 3.047859000000 1.132295000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.048587000000 2.060305000000 -0.269354000000 Bq-#1(Iso=12) 0.983896000000 2.798525000000 -0.203538000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.332005000000 2.051805000000 -0.886275000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.772907000000 3.702462000000 -0.735781000000 Bq-#1(Iso=12) 2.093084000000 3.060075000000 0.850709000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.278899000000 2.141164000000 1.366436000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.774786000000 3.806383000000 1.548284000000 Bq-#1(Iso=12) 3.415381000000 3.524574000000 0.158930000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.295725000000 4.491963000000 -0.282365000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.670954000000 2.817601000000 -0.602497000000 Bq-#1(Iso=12) 4.543434000000 3.528876000000 1.220662000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.495493000000 3.727181000000 0.774388000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.367924000000 4.260174000000 1.981779000000 Bq-#1(Iso=12) 4.456281000000 2.127451000000 1.796023000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.479403000000 2.046995000000 2.225133000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.574031000000 1.434144000000 0.989574000000 Bq-#1(Iso=12) 5.463634000000 1.714145000000 2.887830000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.108574000000 0.758074000000 3.211499000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.456876000000 1.631187000000 2.498615000000 Bq-#1(Iso=12) 5.526159000000 2.646486000000 4.124035000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.836259000000 2.016484000000 4.931399000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.221698000000 3.449776000000 3.998138000000 H(Iso=12) 3.852485354805 3.091818942897 4.262001608287 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.114326000000 3.568051000000 5.434101000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.123134000000 4.212585000000 3.804036000000 C 3.003688000000 2.488547000000 3.914278000000 C 2.972790000000 1.096362000000 3.761867000000 C 1.918003000000 3.272905000000 3.546773000000 C 1.938222000000 0.548655000000 2.964640000000 H 3.717611000000 0.472056000000 4.209510000000 C 0.910010000000 2.742444000000 2.788282000000 H 1.880394000000 4.301750000000 3.838260000000 C 0.975169000000 1.418853000000 2.399498000000 H 1.893799000000 -0.504464000000 2.780608000000 H 0.086018000000 3.353573000000 2.484210000000 -------------------------------------------------------------------------------- Leave Link 120 at Thu Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) AM1 sto3g starting orbital calc of bchdt Point 1 -- low level on model system. 0 1 H(Iso=12) 0.243857585655 1.123532208217 1.625607623259 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.365994000000 0.235394000000 0.711838000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.935727000000 0.660481000000 1.789731000000 Bq-#1(Iso=12) -0.323129000000 2.285691000000 0.484179000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.702530000000 3.047859000000 1.132295000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.048587000000 2.060305000000 -0.269354000000 Bq-#1(Iso=12) 0.983896000000 2.798525000000 -0.203538000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.332005000000 2.051805000000 -0.886275000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.772907000000 3.702462000000 -0.735781000000 Bq-#1(Iso=12) 2.093084000000 3.060075000000 0.850709000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.278899000000 2.141164000000 1.366436000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.774786000000 3.806383000000 1.548284000000 Bq-#1(Iso=12) 3.415381000000 3.524574000000 0.158930000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.295725000000 4.491963000000 -0.282365000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.670954000000 2.817601000000 -0.602497000000 Bq-#1(Iso=12) 4.543434000000 3.528876000000 1.220662000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.495493000000 3.727181000000 0.774388000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.367924000000 4.260174000000 1.981779000000 Bq-#1(Iso=12) 4.456281000000 2.127451000000 1.796023000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.479403000000 2.046995000000 2.225133000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.574031000000 1.434144000000 0.989574000000 Bq-#1(Iso=12) 5.463634000000 1.714145000000 2.887830000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.108574000000 0.758074000000 3.211499000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.456876000000 1.631187000000 2.498615000000 Bq-#1(Iso=12) 5.526159000000 2.646486000000 4.124035000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.836259000000 2.016484000000 4.931399000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.221698000000 3.449776000000 3.998138000000 H(Iso=12) 3.852485354805 3.091818942897 4.262001608287 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.114326000000 3.568051000000 5.434101000000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.123134000000 4.212585000000 3.804036000000 C 3.003688000000 2.488547000000 3.914278000000 C 2.972790000000 1.096362000000 3.761867000000 C 1.918003000000 3.272905000000 3.546773000000 C 1.938222000000 0.548655000000 2.964640000000 H 3.717611000000 0.472056000000 4.209510000000 C 0.910010000000 2.742444000000 2.788282000000 H 1.880394000000 4.301750000000 3.838260000000 C 0.975169000000 1.418853000000 2.399498000000 H 1.893799000000 -0.504464000000 2.780608000000 H 0.086018000000 3.353573000000 2.484210000000 -------------------------------------------------------------------------------- Leave Link 120 at Thu Nov 5 18:14:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-12-4-9\SP\ONIOM(HF/STO-3G:AM1)\Mixed\C16H24\LMT09\05-Nov- 2009\0\\#p oniom(RHF/STO-3G:am1)=onlyinputfiles pop=full nosymm\\sto3g starting orbital calc of bchdt\\0,1\C,0,-0.035089,1.010887,1.33042\H, 0,0.365994,0.235394,0.711838\H,0,-0.935727,0.660481,1.789731\C,0,-0.32 3129,2.285691,0.484179\H,0,-0.70253,3.047859,1.132295\H,0,-1.048587,2. 060305,-0.269354\C,0,0.983896,2.798525,-0.203538\H,0,1.332005,2.051805 ,-0.886275\H,0,0.772907,3.702462,-0.735781\C,0,2.093084,3.060075,0.850 709\H,0,2.278899,2.141164,1.366436\H,0,1.774786,3.806383,1.548284\C,0, 3.415381,3.524574,0.15893\H,0,3.295725,4.491963,-0.282365\H,0,3.670954 ,2.817601,-0.602497\C,0,4.543434,3.528876,1.220662\H,0,5.495493,3.7271 81,0.774388\H,0,4.367924,4.260174,1.981779\C,0,4.456281,2.127451,1.796 023\H,0,3.479403,2.046995,2.225133\H,0,4.574031,1.434144,0.989574\C,0, 5.463634,1.714145,2.88783\H,0,5.108574,0.758074,3.211499\H,0,6.456876, 1.631187,2.498615\C,0,5.526159,2.646486,4.124035\H,0,5.836259,2.016484 ,4.931399\H,0,6.221698,3.449776,3.998138\C,0,4.176245,3.321927,4.39463 5\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,0,1.880394,4.30175,3.83826\C,0,0 .975169,1.418853,2.399498\H,0,1.893799,-0.504464,2.780608\H,0,0.086018 ,3.353573,2.48421\\Version=EM64L-GDVRevH.01\HF=0.\RMSD=0.000e+00\PG=C0 1 [X(C16H24)]\\@ The archive entry for this job was punched. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Thu Nov 5 18:14:10 2009.