Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2489653.cx1/Gau-19550.inp -scrdir=/tmp/pbs.2489653.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 19551. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 20-Apr-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_exc_cas_3.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p oniom(casscf(6,6)/6-31g(d):am1) geom=connectivity pop=full Guess=(r ead,alter) ---------------------------------------------------------------------- 1/30=1,38=1,52=2,57=2/1; 2/17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=1,8=1,11=1,17=6,18=6,20=5,24=3,35=1/1,2; 6/7=3/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,8=1,17=6,18=6/1,5; 5/5=2,17=1000000,32=1,38=6,94=2/10; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=1,8=1,11=1,17=6,18=6,20=5,24=3,35=1/1,2; 6/7=3/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Mon Apr 20 11:15:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------- le 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 -2.88114 -1.06313 -0.72413 L H 38 0. 0. H 0 -2.9088 -0.77586 -1.75448 L H 0 -3.45436 -1.95742 -0.59547 L C 0 -3.45121 0.07527 0.17213 L H 0 -3.39113 -0.23238 1.19518 L H 0 -4.47235 0.2604 -0.08847 L C 0 -2.62961 1.39166 -0.01859 L H 0 -2.73278 1.7207 -1.0315 L H 0 -3.00561 2.14304 0.64394 L C 0 -1.12418 1.14639 0.27062 L H 0 -0.77935 0.39056 -0.4037 L H 0 -0.98792 0.81783 1.27977 L C 0 -0.29536 2.44968 0.0313 L H 0 -0.54194 3.1972 0.75608 L H 0 -0.51451 2.82069 -0.94811 L C 0 1.20934 2.08624 0.09111 L H 0 1.82113 2.92053 -0.18199 L H 0 1.49924 1.75985 1.06801 L C 0 1.31015 0.94593 -0.90496 L H 0 0.67788 0.16986 -0.52703 L H 0 0.95082 1.30171 -1.84794 L C 0 2.69235 0.31423 -1.16592 L H 0 2.47201 -0.53173 -1.78293 L H 0 3.34557 0.98956 -1.67792 L C 0 3.44192 -0.19182 0.09242 L H 0 4.06345 -0.98967 -0.25689 L H 0 4.0424 0.5685 0.54655 L C 0 2.46978 -0.64482 1.18854 L H 31 0. 0. H 0 2.95811 -1.36863 1.80703 L H 0 2.19937 0.21112 1.7709 L C 0 1.15177 -1.1416 0.62622 H C 0 0.93643 -1.68506 -0.64683 H C 0 0.09563 -0.93561 1.50435 H C 0 -0.3988 -1.74369 -1.11545 H H 0 1.75218 -2.01959 -1.25307 H C 0 -1.19588 -1.00553 1.05729 H H 0 0.2925 -0.69883 2.52908 H C 0 -1.44164 -1.29243 -0.27109 H H 0 -0.61433 -2.10969 -2.09754 H H 0 -2.00881 -0.82212 1.72842 H 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 Mon Apr 20 11:15:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742707 0.000000 4 C 1.556989 2.174956 2.172798 0.000000 5 H 2.152670 3.037842 2.487203 1.070000 0.000000 6 H 2.165118 2.508800 2.492403 1.070001 1.749183 7 C 2.566517 2.790941 3.497043 1.563416 2.165791 8 H 2.804674 2.605089 3.773513 2.161554 3.034153 9 H 3.488068 3.779118 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976621 2.563610 2.809786 11 H 2.575532 2.778428 3.564467 2.751330 3.125034 12 H 3.337351 3.928905 4.159553 2.801083 2.624023 13 C 4.426822 4.519200 5.458450 3.951844 4.258155 14 H 5.080678 5.262142 6.072810 4.307125 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 6.205501 7.196955 6.001540 6.245404 18 H 5.510776 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588005 4.958703 5.282141 20 H 3.771695 3.907079 4.648157 4.188931 4.436731 21 H 4.641046 4.384257 5.621053 4.996271 5.519650 22 C 5.758129 5.736513 6.577831 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 7.601861 7.632345 27 H 7.225807 7.444548 7.992870 7.519160 7.504634 28 C 5.697863 6.132510 6.324640 6.050604 5.875407 29 H 6.371571 6.888857 6.873022 6.770315 6.479061 30 H 5.801763 6.284571 6.501303 5.873978 5.637536 31 C 4.253699 4.721201 4.834720 4.782722 4.667794 32 C 3.868666 4.103575 4.399525 4.798001 4.922496 33 C 3.720687 4.435319 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779376 4.071496 35 H 4.760489 4.850058 5.248275 5.787482 5.970064 36 C 2.452929 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038438 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 2.614206 3.597600 2.962940 2.303887 1.594660 6 7 8 9 10 6 H 0.000000 7 C 2.163398 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496413 1.070000 1.749259 0.000000 10 C 3.481979 1.552463 2.147781 2.161591 0.000000 11 H 3.708708 2.138686 2.445261 3.020758 1.070000 12 H 3.784711 2.170291 3.033426 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 2.186436 15 H 4.791508 2.716581 2.477429 3.033054 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522074 17 H 6.833218 4.708848 4.785324 4.958230 3.468032 18 H 6.264632 4.285286 4.724344 4.540960 2.809707 19 C 5.879955 4.062763 4.118440 4.738980 2.710740 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796188 4.750858 2.969517 22 C 7.245459 5.549819 5.606090 6.251950 4.161971 23 H 7.191855 5.730523 5.720836 6.561132 4.468302 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879412 4.761484 26 H 8.628491 7.108066 7.357641 7.784407 5.634934 27 H 8.543956 6.746317 7.051306 7.222408 5.206115 28 C 7.116414 5.622120 6.131143 6.168361 4.119167 29 H 7.839539 6.494207 7.070181 7.017876 5.034972 30 H 6.926147 5.283467 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102016 5.298397 3.246736 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983361 3.893896 4.635342 4.453766 2.710113 34 C 4.654550 4.001250 4.178098 4.999757 3.286323 35 H 6.730484 5.688643 5.844121 6.600206 4.540758 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520463 4.404490 5.261580 4.744210 3.242292 38 C 3.410253 2.946077 3.365155 3.884039 2.518352 39 H 4.953579 4.543434 4.505126 5.596393 4.058346 40 H 3.246842 2.887603 3.821943 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 3.032985 1.069999 1.745499 0.000000 16 C 2.659908 2.801742 1.549128 2.177936 2.142671 17 H 3.634893 3.801164 2.178694 2.557460 2.460100 18 H 3.038564 2.667997 2.184313 2.515887 3.040603 19 C 2.219397 3.173421 2.390711 3.355220 2.616476 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430952 3.711529 2.530283 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813795 4.454055 5.425443 4.566724 24 H 4.358600 5.249435 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272285 5.080470 26 H 5.037789 5.580750 5.559807 6.306001 5.996194 27 H 4.917722 5.089596 4.756105 5.288684 5.298282 28 C 3.763524 3.755451 4.308268 4.900880 5.047870 29 H 4.685157 4.542006 5.321451 5.848222 6.099202 30 H 3.692408 3.281487 3.776383 4.178676 4.644134 31 C 2.671608 2.974024 3.917330 4.659482 4.577638 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073420 3.712541 4.248120 4.527315 34 C 2.281754 3.556060 4.348574 5.285407 4.568910 35 H 3.597067 4.687690 5.080986 6.042730 5.353427 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307092 2.345322 4.061732 4.361066 5.012896 38 C 1.813467 2.657867 3.925410 4.692694 4.270331 39 H 3.024489 4.485108 5.041979 6.025901 5.063576 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 2.142619 0.000000 20 H 2.082570 2.998718 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002231 1.070000 1.760796 22 C 2.630487 2.918898 2.916122 1.541955 2.118285 23 H 3.458346 3.860675 3.784901 2.074669 2.299660 24 H 2.982557 2.879306 3.397412 2.177681 3.018781 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 3.246106 3.316156 2.856384 3.116818 3.554086 28 C 3.201837 3.874381 2.595943 2.873669 2.611087 29 H 4.235414 4.862701 3.530137 3.927832 3.607521 30 H 2.705168 3.361213 1.839241 2.913912 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852501 4.712777 3.889063 2.669912 1.876675 33 C 3.516988 4.548727 3.070182 3.289383 2.384859 34 C 4.325541 5.249229 4.543659 3.193569 2.273132 35 H 4.354233 5.055370 4.442469 3.018425 2.544589 36 C 4.034561 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773509 3.104200 3.941257 3.200458 38 C 4.309799 5.329418 4.445040 3.603392 2.587692 39 H 5.071669 5.907956 5.427817 3.802986 3.054936 40 H 4.636361 5.685552 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 1.070001 0.000000 24 H 2.420979 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099151 2.251928 2.540090 1.070000 27 H 3.978573 2.195418 3.017136 2.368786 1.070000 28 C 3.913617 2.552017 2.973616 3.413908 1.533529 29 H 4.951636 3.426527 3.718126 4.225642 2.135140 30 H 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483049 2.775721 2.814069 3.829317 2.536100 32 C 3.219266 2.711070 2.231349 3.744422 3.008944 33 C 4.120047 3.928796 4.076337 4.939153 3.707347 34 C 3.410639 3.713865 3.186837 4.669827 4.314902 35 H 3.468005 2.517583 1.735688 3.431373 2.829540 36 C 4.286263 4.669347 4.663130 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 4.204456 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700144 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 2.371733 2.552840 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 4.018680 2.608033 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910833 2.410764 34 C 4.606230 5.275679 3.839878 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352937 3.784233 36 C 5.421061 5.493460 3.685710 4.236699 3.676579 37 H 4.697474 4.427001 2.557447 2.841737 2.244772 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738766 5.343888 5.316756 40 H 6.390760 6.320428 4.514497 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400843 0.000000 33 C 1.388880 2.428205 0.000000 34 C 2.408362 1.416292 2.785825 0.000000 35 H 2.159418 1.070001 3.394490 2.172969 0.000000 36 C 2.390777 2.812920 1.368483 2.429204 3.880358 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439372 2.375434 1.415662 3.419584 39 H 3.387502 2.165579 3.854362 1.070001 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946542 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381048 3.346725 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130941 4.270875 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 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 Mon Apr 20 11:15:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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 Mon Apr 20 11:15:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: VSTO-3G (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 264 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.2331351428 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Apr 20 11:15:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_exc_cas_3.chk Guess basis will be translated and rotated to current coordinates. No Alpha orbitals switched. 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 Mon Apr 20 11:15:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l402.exe) RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Open-shell calculation: 44 doubly occupied orbitals, 6 orbitals with occupancy 0.000 NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 20.274508 Diff= 0.159D+02 RMSDP= 0.151D+00. It= 2 PL= 0.531D-01 DiagD=T ESCF= 5.049012 Diff=-0.152D+02 RMSDP= 0.379D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 4.039643 Diff=-0.101D+01 RMSDP= 0.155D-02. It= 4 PL= 0.192D-02 DiagD=F ESCF= 3.918364 Diff=-0.121D+00 RMSDP= 0.138D-03. It= 5 PL= 0.808D-03 DiagD=F ESCF= 3.950126 Diff= 0.318D-01 RMSDP= 0.575D-04. It= 6 PL= 0.380D-03 DiagD=F ESCF= 3.949962 Diff=-0.164D-03 RMSDP= 0.437D-04. It= 7 PL= 0.433D-04 DiagD=F ESCF= 3.949896 Diff=-0.662D-04 RMSDP= 0.204D-05. It= 8 PL= 0.220D-04 DiagD=F ESCF= 3.949924 Diff= 0.279D-04 RMSDP= 0.112D-05. It= 9 PL= 0.116D-04 DiagD=F ESCF= 3.949923 Diff=-0.618D-07 RMSDP= 0.967D-06. It= 10 PL= 0.937D-06 DiagD=F ESCF= 3.949923 Diff=-0.293D-07 RMSDP= 0.113D-06. It= 11 PL= 0.335D-06 DiagD=F ESCF= 3.949923 Diff= 0.149D-07 RMSDP= 0.248D-07. Energy= 0.145159856104 NIter= 12. Dipole moment= -0.083278 -0.027713 0.041681 Leave Link 402 at Mon Apr 20 11:15:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 -- -1.56010 -1.40329 -1.34877 -1.25420 -1.20848 Alpha occ. eigenvalues -- -1.14791 -1.08323 -1.07264 -0.92946 -0.92562 Alpha occ. eigenvalues -- -0.86869 -0.81778 -0.80550 -0.76501 -0.75139 Alpha occ. eigenvalues -- -0.63336 -0.61793 -0.61403 -0.59842 -0.58514 Alpha occ. eigenvalues -- -0.56736 -0.55667 -0.53998 -0.53287 -0.52468 Alpha occ. eigenvalues -- -0.51613 -0.50693 -0.48606 -0.48180 -0.47653 Alpha occ. eigenvalues -- -0.46698 -0.45548 -0.45177 -0.44671 -0.43982 Alpha occ. eigenvalues -- -0.42968 -0.42161 -0.41697 -0.41059 -0.40620 Alpha occ. eigenvalues -- -0.39903 -0.39319 -0.34076 -0.31530 Alpha virt. eigenvalues -- 0.01542 0.02029 0.09983 0.13680 0.13960 Alpha virt. eigenvalues -- 0.14092 0.14344 0.14620 0.15037 0.15190 Alpha virt. eigenvalues -- 0.15234 0.15572 0.15857 0.16121 0.16263 Alpha virt. eigenvalues -- 0.16477 0.16731 0.17039 0.17125 0.17440 Alpha virt. eigenvalues -- 0.17967 0.18015 0.18102 0.18437 0.18529 Alpha virt. eigenvalues -- 0.18677 0.18824 0.19005 0.19143 0.19291 Alpha virt. eigenvalues -- 0.19399 0.19461 0.19640 0.19751 0.19928 Alpha virt. eigenvalues -- 0.20173 0.20497 0.20601 0.20828 0.21151 Alpha virt. eigenvalues -- 0.21243 0.21406 0.21820 0.22512 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.56010 -1.40329 -1.34877 -1.25420 -1.20848 1 1 C 1S 0.16534 -0.28225 0.04290 0.30762 0.18316 2 1PX 0.04557 -0.03365 -0.02886 -0.02450 0.05605 3 1PY 0.01708 -0.03642 0.03743 0.05220 -0.03422 4 1PZ 0.03249 -0.04935 0.00963 0.04034 -0.00891 5 2 H 1S 0.05599 -0.09581 0.01801 0.11068 0.07316 6 3 H 1S 0.05151 -0.09303 0.00990 0.10994 0.07169 7 4 C 1S 0.14200 -0.27772 0.14974 0.35181 -0.03783 8 1PX 0.04320 -0.05627 0.02671 0.02979 -0.00898 9 1PY -0.00687 0.01250 0.03509 -0.01913 -0.06583 10 1PZ -0.00928 0.02314 -0.00956 -0.03778 -0.02460 11 5 H 1S 0.06371 -0.11166 0.04958 0.12514 -0.02273 12 6 H 1S 0.03984 -0.08836 0.05192 0.12958 -0.01349 13 7 C 1S 0.14634 -0.22109 0.24901 0.17153 -0.18951 14 1PX 0.03048 -0.00307 0.04448 -0.06848 -0.03204 15 1PY -0.03416 0.05900 -0.01471 -0.07031 -0.00183 16 1PZ 0.00722 -0.00820 0.00802 -0.00157 -0.01859 17 8 H 1S 0.05118 -0.07691 0.09417 0.06165 -0.06497 18 9 H 1S 0.04600 -0.07137 0.09119 0.05529 -0.07671 19 10 C 1S 0.22850 -0.14294 0.30568 -0.11373 -0.18921 20 1PX 0.00691 0.06520 0.00486 -0.09640 0.03959 21 1PY -0.02933 0.02987 0.07688 -0.03837 -0.01625 22 1PZ -0.00721 0.00053 -0.02702 -0.00252 -0.02493 23 11 H 1S 0.15222 -0.06651 0.09236 -0.05560 -0.02315 24 12 H 1S 0.11641 -0.06629 0.08729 -0.05665 -0.10657 25 13 C 1S 0.14419 0.02023 0.37800 -0.26353 -0.06001 26 1PX 0.00662 0.05019 0.02980 -0.04223 0.05786 27 1PY -0.04435 0.00508 -0.06298 0.03271 0.01889 28 1PZ 0.00052 -0.00702 -0.00199 -0.00191 -0.01807 29 14 H 1S 0.04430 0.00174 0.12781 -0.08979 -0.03053 30 15 H 1S 0.05199 0.00691 0.14181 -0.09394 -0.01802 31 16 C 1S 0.15052 0.15422 0.35439 -0.22282 0.10447 32 1PX -0.02307 0.01560 -0.06678 0.07164 0.02578 33 1PY -0.03546 -0.04113 -0.02402 -0.00794 -0.02828 34 1PZ -0.01674 -0.02557 -0.03766 0.01195 -0.04343 35 17 H 1S 0.04455 0.05449 0.11985 -0.07285 0.04385 36 18 H 1S 0.06394 0.06813 0.11776 -0.06519 0.01797 37 19 C 1S 0.20084 0.24788 0.26709 -0.06239 0.22750 38 1PX -0.00692 0.05215 -0.00761 0.08388 0.03542 39 1PY -0.01885 -0.01910 0.07007 -0.06427 -0.00364 40 1PZ 0.03117 0.02195 0.03711 -0.03422 -0.01542 41 20 H 1S 0.15304 0.10197 0.06397 -0.05211 0.07619 42 21 H 1S 0.06786 0.07879 0.10680 -0.03532 0.09053 43 22 C 1S 0.14437 0.29632 0.12706 0.23575 0.19913 44 1PX -0.03079 -0.02263 -0.03116 0.05095 -0.04599 45 1PY -0.00563 -0.01065 0.03443 -0.03939 0.02124 46 1PZ 0.02961 0.05919 0.01062 0.05872 -0.01577 47 23 H 1S 0.06384 0.11469 0.03153 0.08583 0.08953 48 24 H 1S 0.04241 0.09658 0.05022 0.08323 0.07610 49 25 C 1S 0.12762 0.30400 0.03637 0.37424 -0.02974 50 1PX -0.04262 -0.07003 -0.00296 -0.04425 0.00978 51 1PY -0.00179 0.00106 0.02340 -0.00605 0.03356 52 1PZ -0.00068 -0.00531 -0.02469 0.00286 -0.07920 53 26 H 1S 0.04177 0.10385 0.00890 0.13871 -0.00799 54 27 H 1S 0.04076 0.10352 0.01759 0.13526 -0.01373 55 28 C 1S 0.17366 0.29259 -0.07134 0.26794 -0.26145 56 1PX -0.04178 -0.00661 0.04264 0.06371 0.05179 57 1PY -0.00039 0.01377 0.02910 0.02270 0.01685 58 1PZ -0.03659 -0.06531 0.00039 -0.05848 -0.01612 59 29 H 1S 0.05250 0.09350 -0.02870 0.09668 -0.10211 60 30 H 1S 0.07262 0.11000 -0.01656 0.08533 -0.11057 61 31 C 1S 0.32251 0.21971 -0.24760 -0.02948 -0.22149 62 1PX -0.05501 0.07225 0.05939 0.12578 -0.00539 63 1PY 0.01718 0.02856 0.02939 0.02246 -0.04833 64 1PZ -0.02142 -0.01478 0.00381 0.01271 -0.16027 65 32 C 1S 0.26494 0.12694 -0.22751 -0.09147 0.21056 66 1PX -0.04712 0.05137 0.05248 0.06428 -0.09362 67 1PY 0.04837 0.03570 -0.00793 -0.00092 -0.00992 68 1PZ 0.05401 0.03415 -0.04873 -0.00931 -0.09312 69 33 C 1S 0.30078 0.00695 -0.22705 -0.16545 -0.35041 70 1PX -0.01584 0.09674 -0.00957 0.03875 -0.02634 71 1PY -0.00129 -0.00094 0.03388 0.00461 -0.01310 72 1PZ -0.09043 -0.00464 0.06048 0.03806 0.00413 73 34 C 1S 0.24628 -0.06187 -0.20700 -0.10335 0.39163 74 1PX 0.00888 0.07382 -0.02792 -0.03959 -0.00564 75 1PY 0.04215 -0.01327 -0.00813 -0.00713 0.01846 76 1PZ 0.07628 -0.02166 -0.05805 -0.03108 0.02680 77 35 H 1S 0.07608 0.06250 -0.05816 -0.00254 0.08152 78 36 C 1S 0.32267 -0.20966 -0.15670 -0.10233 -0.13205 79 1PX 0.05587 0.04296 -0.07266 -0.09379 -0.09008 80 1PY 0.01142 -0.00882 0.03890 -0.00048 -0.04679 81 1PZ -0.06620 0.05931 0.02032 -0.01633 -0.10843 82 37 H 1S 0.08398 0.01045 -0.06216 -0.04339 -0.14298 83 38 C 1S 0.31922 -0.27106 -0.14220 0.02874 0.26713 84 1PX 0.04864 0.05185 -0.07895 -0.12806 0.02153 85 1PY 0.02891 -0.03348 0.03519 0.01853 -0.04920 86 1PZ 0.03972 -0.02804 -0.01618 -0.02861 -0.11447 87 39 H 1S 0.06354 -0.02135 -0.05590 -0.02219 0.14329 88 40 H 1S 0.10044 -0.09286 -0.02273 0.00092 -0.05918 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.14791 -1.08323 -1.07264 -0.92946 -0.92562 1 1 C 1S -0.09840 0.35191 -0.04085 -0.29642 0.18349 2 1PX -0.04672 -0.01886 0.10920 -0.05270 -0.10174 3 1PY 0.04030 -0.00968 -0.07075 0.07118 0.00874 4 1PZ -0.02682 0.00206 -0.02778 0.06207 0.01059 5 2 H 1S -0.01773 0.13784 -0.01293 -0.14211 0.07052 6 3 H 1S -0.04439 0.15030 -0.01811 -0.13423 0.10231 7 4 C 1S 0.11615 0.11477 -0.29981 0.26972 0.10260 8 1PX 0.00449 -0.02505 0.02301 -0.05199 -0.04620 9 1PY 0.09632 -0.12264 -0.01616 0.11495 -0.12045 10 1PZ -0.00756 -0.05316 0.00802 0.07359 -0.02235 11 5 H 1S 0.01563 0.03057 -0.11204 0.13866 0.05090 12 6 H 1S 0.05372 0.05388 -0.13405 0.13982 0.05780 13 7 C 1S 0.31264 -0.24139 -0.08418 0.13198 -0.22287 14 1PX 0.01376 -0.06565 0.11335 -0.16932 -0.00610 15 1PY 0.00349 -0.02613 0.05897 -0.03622 -0.01274 16 1PZ 0.00281 -0.02279 0.00090 0.01759 0.00185 17 8 H 1S 0.12450 -0.08433 -0.02961 0.04595 -0.09154 18 9 H 1S 0.12573 -0.10092 -0.03177 0.07899 -0.09253 19 10 C 1S 0.16522 -0.22674 0.20919 -0.29759 -0.02993 20 1PX -0.07163 0.08958 0.04106 -0.04293 0.10021 21 1PY 0.06839 0.03229 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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 0.869148 0.000000 0.000000 0.000000 38 C 0.000000 4.088875 0.000000 0.000000 39 H 0.000000 0.000000 0.865191 0.000000 40 H 0.000000 0.000000 0.000000 0.861783 Mulliken atomic charges: 1 1 C -0.121393 2 H 0.090892 3 H 0.090521 4 C -0.163802 5 H 0.083772 6 H 0.080079 7 C -0.158023 8 H 0.079460 9 H 0.078142 10 C -0.203448 11 H 0.120167 12 H 0.102828 13 C -0.161430 14 H 0.075367 15 H 0.076084 16 C -0.152269 17 H 0.076833 18 H 0.080058 19 C -0.205199 20 H 0.127907 21 H 0.076484 22 C -0.158619 23 H 0.077791 24 H 0.077013 25 C -0.154419 26 H 0.076975 27 H 0.080504 28 C -0.124750 29 H 0.091625 30 H 0.089820 31 C -0.062587 32 C -0.121613 33 C -0.158014 34 C -0.133995 35 H 0.142452 36 C -0.110219 37 H 0.130852 38 C -0.088875 39 H 0.134809 40 H 0.138217 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060020 2 H 0.000000 3 H 0.000000 4 C 0.000050 5 H 0.000000 6 H 0.000000 7 C -0.000421 8 H 0.000000 9 H 0.000000 10 C 0.019547 11 H 0.000000 12 H 0.000000 13 C -0.009979 14 H 0.000000 15 H 0.000000 16 C 0.004623 17 H 0.000000 18 H 0.000000 19 C -0.000809 20 H 0.000000 21 H 0.000000 22 C -0.003815 23 H 0.000000 24 H 0.000000 25 C 0.003061 26 H 0.000000 27 H 0.000000 28 C 0.056695 29 H 0.000000 30 H 0.000000 31 C -0.062587 32 C 0.020839 33 C -0.027162 34 C 0.000814 35 H 0.000000 36 C 0.027998 37 H 0.000000 38 C -0.088875 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Leave Link 601 at Mon Apr 20 11:15:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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 Mon Apr 20 11:15:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) 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 203.7789798910 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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 Mon Apr 20 11:15:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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 Mon Apr 20 11:15:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 20 11:15:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_exc_cas_3.chk Guess basis will be translated and rotated to current coordinates. No Alpha orbitals switched. 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 Mon Apr 20 11:15:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 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= 94017 LenMCI= 51962. Leave Link 405 at Mon Apr 20 11:15:21 2009, MaxMem= 157286400 cpu: 2.1 (Enter /apps/gaussian/g03_e01/g03/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 CONVEGERGENCE = 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 0.7750069077482381 ITN= 1 MaxIt= 64 E= -230.6991215033 DE=-2.31D+02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 27 24 Step scaled by 0.6535723603764854 ITN= 2 MaxIt= 64 E= -230.7248875027 DE=-2.58D-02 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7383639816 DE=-1.35D-02 Acc= 1.00D-05 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7571378900 DE=-1.88D-02 Acc= 1.00D-05 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7601932838 DE=-3.06D-03 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7609872043 DE=-7.94D-04 Acc= 1.00D-05 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7611554928 DE=-1.68D-04 Acc= 1.00D-05 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7612446802 DE=-8.92D-05 Acc= 1.00D-05 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7612830994 DE=-3.84D-05 Acc= 1.00D-05 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7613014992 DE=-1.84D-05 Acc= 1.00D-05 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7613112604 DE=-9.76D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7613166544 ( 1) 0.9382331 ( 3)-0.1545826 ( 31)-0.1476557 ( 17) 0.1383582 ( 13)-0.1173279 ( 36) 0.1114028 ( 64) 0.1098186 ( 60)-0.0413492 ( 29)-0.0411147 ( 101)-0.0394051 ( 67) 0.0339783 ( 14)-0.0337874 ( 42)-0.0337301 ( 11)-0.0334195 ( 69)-0.0330923 ( 40)-0.0328357 ( 78)-0.0314730 ( 105)-0.0262658 ( 142)-0.0256851 ( 135) 0.0143742 ( 171) 0.0140331 ( 160) 0.0123807 ( 70) 0.0110016 ( 71) 0.0107414 ( 145) 0.0103657 ( 116) 0.0101352 ( 163)-0.0097435 ( 98) 0.0092522 ( 39)-0.0089572 ( 133) 0.0088027 ( 77) 0.0087386 ( 35)-0.0086816 ( 65) 0.0084602 ( 57)-0.0080624 ( 53)-0.0079304 ( 110) 0.0074527 ( 146) 0.0070946 ( 80)-0.0069918 ( 51)-0.0065196 ( 50)-0.0065196 ( 84) 0.0064306 ( 86) 0.0063971 ( 91) 0.0063564 ( 113)-0.0061250 ( 68) 0.0060114 ( 63) 0.0058817 ( 103)-0.0057084 ( 26)-0.0052208 ( 45)-0.0049977 ( 115)-0.0048985 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195914D+01 2 -0.229858D-04 0.189876D+01 3 -0.416108D-05 0.446586D-05 0.189404D+01 4 0.192223D-04 -0.129041D-03 -0.135829D-05 0.107162D+00 5 0.900129D-07 0.548791D-06 -0.101719D-03 0.344021D-05 0.102591D+00 6 -0.153696D-05 -0.154884D-04 0.171865D-04 -0.201178D-05 0.242909D-04 6 6 0.383027D-01 MCSCF converged. Leave Link 510 at Mon Apr 20 11:15:47 2009, MaxMem= 157286400 cpu: 23.5 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 (A)--O (A)--O (A)--O (A)--O (A)--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 0.05833 0.10286 0.00382 0.98612 -0.05190 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 0.57874 0.80118 0.02294 -0.11820 0.00291 21 2S 0.01604 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 -0.01487 -0.00374 0.00756 -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 0.00002 29 4XX -0.00141 -0.00116 0.00014 -0.00008 0.00002 30 4YY -0.00145 -0.00173 -0.00001 0.00007 -0.00003 31 4ZZ -0.00130 -0.00130 0.00003 -0.00025 0.00009 32 4XY -0.00003 -0.00001 -0.00001 -0.00006 0.00001 33 4XZ -0.00006 0.00014 0.00003 -0.00010 0.00000 34 4YZ 0.00011 0.00024 0.00002 -0.00019 0.00005 35 5 C 1S 0.00192 0.00465 0.00409 0.06904 0.68843 36 2S -0.00010 0.00017 0.00010 0.00172 0.01938 37 2PX 0.00000 -0.00002 0.00000 -0.00010 0.00008 38 2PY 0.00004 0.00001 -0.00002 0.00008 -0.00003 39 2PZ 0.00004 0.00001 0.00002 0.00011 -0.00007 40 3S 0.00058 -0.00224 -0.00267 0.00557 -0.00617 41 3PX 0.00003 0.00059 0.00024 0.00066 -0.00089 42 3PY -0.00013 0.00024 0.00044 -0.00070 0.00008 43 3PZ -0.00037 0.00127 0.00140 -0.00262 0.00039 44 4XX 0.00001 -0.00002 0.00008 -0.00060 -0.00143 45 4YY -0.00005 0.00002 0.00001 -0.00033 -0.00180 46 4ZZ 0.00002 0.00003 0.00006 -0.00042 -0.00155 47 4XY -0.00001 0.00001 0.00002 -0.00001 -0.00001 48 4XZ -0.00002 -0.00004 0.00006 0.00011 -0.00004 49 4YZ 0.00004 0.00003 0.00000 -0.00005 0.00008 50 6 C 1S 0.80127 -0.57344 -0.14255 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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 0.41227 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 0.55383 39 2PZ 0.72051 40 3S 0.48284 41 3PX 0.17156 42 3PY 0.44321 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 0.50403 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 0.43718 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 0.487893 0.000012 0.000238 0.001978 0.003061 -0.024961 2 H 0.000012 0.489707 0.381917 -0.023606 -0.041214 0.002108 3 C 0.000238 0.381917 4.947350 0.526631 0.529326 -0.048260 4 C 0.001978 -0.023606 0.526631 4.927685 -0.046258 0.524261 5 C 0.003061 -0.041214 0.529326 -0.046258 4.928617 -0.027845 6 C -0.024961 0.002108 -0.048260 0.524261 -0.027845 4.936325 7 H -0.000082 -0.001200 -0.029189 0.384396 0.002414 -0.029758 8 C -0.037961 0.003237 -0.049611 -0.025956 0.540120 -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 0.527405 11 H -0.001180 -0.000090 0.002559 -0.030722 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 -0.030722 0.000063 5 C 0.002414 0.540120 0.388442 -0.051571 0.000189 -0.032963 6 C -0.029758 -0.046403 0.000108 0.527405 0.384588 0.002618 7 H 0.470470 0.000146 -0.000107 0.002310 -0.001223 0.000010 8 C 0.000146 4.914506 -0.033366 0.532606 0.002399 0.387200 9 H -0.000107 -0.033366 0.484583 0.003216 0.000010 -0.002157 10 C 0.002310 0.532606 0.003216 4.944331 -0.029214 -0.032441 11 H -0.001223 0.002399 0.000010 -0.029214 0.474154 -0.000106 12 H 0.000010 0.387200 -0.002157 -0.032441 -0.000106 0.483130 Mulliken atomic charges: 1 1 H 0.191780 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 0.191574 29 H 0.000000 30 H 0.000000 31 C -0.197234 32 C -0.194925 33 C -0.192318 34 C -0.200184 35 H 0.201814 36 C -0.186916 37 H 0.192325 38 C -0.198418 39 H 0.198636 40 H 0.193868 Sum of Mulliken charges= 0.00000 Atomic 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 -0.005660 32 C 0.006889 33 C 0.000007 34 C -0.001549 35 H 0.000000 36 C 0.006951 37 H 0.000000 38 C -0.006638 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 716.8523 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= -32.0913 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= -4.2190 ZZ= 1.9874 XY= -0.3916 XZ= -0.1091 YZ= 2.2816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0161 YYY= 149.1456 ZZZ= -18.0459 XYY= 7.3234 XXY= 43.5917 XXZ= -6.2935 XZZ= 4.4443 YZZ= 41.9281 YYZ= -14.0406 XYZ= 1.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.8072 YYYY= -455.7955 ZZZZ= -256.3683 XXXY= -13.5500 XXXZ= 0.5035 YYYX= -19.1435 YYYZ= 3.7379 ZZZX= 2.1963 ZZZY= -2.9515 XXYY= -122.2515 XXZZ= -88.0584 YYZZ= -112.2431 XXYZ= 0.5297 YYXZ= -1.8925 ZZXY= -3.3760 N-N= 2.037789798910D+02 E-N=-1.889648866307D+03 KE= 4.611610988017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O 0.00000 15.99436 2 (A)--O 0.00000 16.00745 3 (A)--O 0.00000 16.00378 4 (A)--O 0.00000 16.00285 5 (A)--O 0.00000 15.99173 6 (A)--O 0.00000 16.00974 7 (A)--O 0.00000 1.45243 8 (A)--O 0.00000 1.55762 9 (A)--O 0.00000 1.56299 10 (A)--O 0.00000 1.42525 11 (A)--O 0.00000 1.42683 12 (A)--O 0.00000 0.92553 13 (A)--O 0.00000 1.25607 14 (A)--O 0.00000 1.42894 15 (A)--O 0.00000 1.19020 16 (A)--O 0.00000 1.17975 17 (A)--O 0.00000 1.36361 18 (A)--O 0.00000 1.38073 19 (A)--O 0.00000 0.89876 20 (A)--O 0.00000 1.07055 21 (A)--O 0.00000 1.07631 22 (A)--V 0.00000 1.64799 23 (A)--V 0.00000 1.65695 24 (A)--V 0.00000 2.14428 25 (A)--V 0.00000 0.83944 26 (A)--V 0.00000 0.82012 27 (A)--V 0.00000 0.81401 28 (A)--V 0.00000 0.95134 29 (A)--V 0.00000 1.01876 30 (A)--V 0.00000 0.95046 31 (A)--V 0.00000 1.28286 32 (A)--V 0.00000 1.29451 33 (A)--V 0.00000 1.31264 34 (A)--V 0.00000 1.34437 35 (A)--V 0.00000 1.46284 36 (A)--V 0.00000 1.78244 37 (A)--V 0.00000 1.90751 38 (A)--V 0.00000 2.56094 39 (A)--V 0.00000 1.63050 40 (A)--V 0.00000 1.56214 41 (A)--V 0.00000 2.05417 42 (A)--V 0.00000 2.00495 43 (A)--V 0.00000 2.30532 44 (A)--V 0.00000 1.94454 45 (A)--V 0.00000 2.33783 46 (A)--V 0.00000 2.06943 47 (A)--V 0.00000 2.00958 48 (A)--V 0.00000 1.98537 49 (A)--V 0.00000 1.75522 50 (A)--V 0.00000 2.78348 51 (A)--V 0.00000 2.70569 52 (A)--V 0.00000 2.52059 53 (A)--V 0.00000 2.83170 54 (A)--V 0.00000 2.85267 55 (A)--V 0.00000 2.68151 56 (A)--V 0.00000 2.69713 57 (A)--V 0.00000 2.72237 58 (A)--V 0.00000 3.24838 59 (A)--V 0.00000 2.12965 60 (A)--V 0.00000 2.15871 61 (A)--V 0.00000 2.33234 62 (A)--V 0.00000 2.33187 63 (A)--V 0.00000 2.58156 64 (A)--V 0.00000 2.43250 65 (A)--V 0.00000 2.45793 66 (A)--V 0.00000 2.51841 67 (A)--V 0.00000 2.55106 68 (A)--V 0.00000 2.70668 69 (A)--V 0.00000 2.70696 70 (A)--V 0.00000 2.71578 71 (A)--V 0.00000 2.76118 72 (A)--V 0.00000 2.95378 73 (A)--V 0.00000 3.17070 74 (A)--V 0.00000 2.92387 75 (A)--V 0.00000 3.23482 76 (A)--V 0.00000 3.45187 77 (A)--V 0.00000 3.50899 78 (A)--V 0.00000 3.63158 79 (A)--V 0.00000 3.63546 80 (A)--V 0.00000 3.47144 81 (A)--V 0.00000 3.50709 82 (A)--V 0.00000 3.49660 83 (A)--V 0.00000 3.38644 84 (A)--V 0.00000 3.58135 85 (A)--V 0.00000 3.60589 86 (A)--V 0.00000 3.60896 87 (A)--V 0.00000 4.05631 88 (A)--V 0.00000 4.15357 89 (A)--V 0.00000 3.97635 90 (A)--V 0.00000 4.47304 91 (A)--V 0.00000 4.57399 92 (A)--V 0.00000 4.61078 93 (A)--V 0.00000 4.24805 94 (A)--V 0.00000 4.42231 95 (A)--V 0.00000 5.00577 96 (A)--V 0.00000 5.17662 97 (A)--V 0.00000 10.17120 98 (A)--V 0.00000 10.21196 99 (A)--V 0.00000 10.21855 100 (A)--V 0.00000 10.12513 101 (A)--V 0.00000 10.15808 102 (A)--V 0.00000 10.35477 Total kinetic energy from orbitals= 2.304109760873D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 20 11:15:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/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 Mon Apr 20 11:15:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: VSTO-3G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.3286664394 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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 Mon Apr 20 11:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_exc_cas_3.chk Guess basis will be translated and rotated to current coordinates. No Alpha orbitals switched. 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 Mon Apr 20 11:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l402.exe) RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Open-shell calculation: 15 doubly occupied orbitals, 6 orbitals with occupancy 0.000 NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.668D+00 DiagD=T ESCF= 6.583243 Diff= 0.225D+01 RMSDP= 0.258D+00. It= 2 PL= 0.488D-01 DiagD=T ESCF= 1.698167 Diff=-0.489D+01 RMSDP= 0.646D-02. It= 3 PL= 0.124D-01 DiagD=F ESCF= 1.354846 Diff=-0.343D+00 RMSDP= 0.206D-02. It= 4 PL= 0.954D-03 DiagD=F ESCF= 1.326179 Diff=-0.287D-01 RMSDP= 0.166D-03. It= 5 PL= 0.379D-03 DiagD=F ESCF= 1.332137 Diff= 0.596D-02 RMSDP= 0.625D-04. It= 6 PL= 0.147D-03 DiagD=F ESCF= 1.332113 Diff=-0.239D-04 RMSDP= 0.379D-04. It= 7 PL= 0.774D-05 DiagD=F ESCF= 1.332107 Diff=-0.627D-05 RMSDP= 0.196D-05. It= 8 PL= 0.382D-05 DiagD=F ESCF= 1.332109 Diff= 0.235D-05 RMSDP= 0.854D-06. It= 9 PL= 0.182D-05 DiagD=F ESCF= 1.332109 Diff=-0.432D-08 RMSDP= 0.585D-06. It= 10 PL= 0.133D-06 DiagD=F ESCF= 1.332109 Diff=-0.138D-08 RMSDP= 0.366D-07. Energy= 0.048955067244 NIter= 11. Dipole moment= -0.003043 0.041546 -0.010919 Leave Link 402 at Mon Apr 20 11:15:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=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 -- -1.44575 -1.16342 -1.15084 -0.85336 -0.84949 Alpha occ. eigenvalues -- -0.66010 -0.59980 -0.56658 -0.52751 -0.51866 Alpha occ. eigenvalues -- -0.49760 -0.44221 -0.43213 -0.35664 -0.35135 Alpha virt. eigenvalues -- 0.01719 0.01949 0.10432 0.14797 0.15075 Alpha virt. eigenvalues -- 0.15285 0.15895 0.16864 0.17386 0.18760 Alpha virt. eigenvalues -- 0.19114 0.20269 0.20811 0.21105 0.22528 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.44575 -1.16342 -1.15084 -0.85336 -0.84949 1 1 H 1S 0.09580 -0.05071 0.17790 0.00695 0.22317 2 2 H 1S 0.09908 0.04497 -0.18114 -0.02841 0.22258 3 3 C 1S 0.37919 0.15719 -0.47596 -0.00220 0.38971 4 1PX -0.11470 0.05618 0.03827 0.10496 0.10205 5 1PY -0.01708 -0.06657 -0.01128 -0.10762 0.02730 6 1PZ -0.02635 -0.18156 -0.05862 -0.29961 0.03477 7 4 C 1S 0.35589 0.50355 -0.11087 0.35937 -0.18473 8 1PX -0.08560 -0.05541 -0.12114 0.18811 0.13425 9 1PY 0.03681 0.00430 -0.04907 0.01250 0.09757 10 1PZ 0.07010 -0.01886 -0.14466 0.05574 0.24034 11 5 C 1S 0.40106 -0.33089 -0.36074 -0.31361 -0.20435 12 1PX -0.02801 0.15481 -0.14924 -0.18747 0.28104 13 1PY -0.02651 -0.01303 0.00804 -0.01906 -0.02413 14 1PZ -0.11455 -0.01638 0.03468 -0.06278 -0.12224 15 6 C 1S 0.35323 0.37005 0.36009 -0.35049 -0.20745 16 1PX 0.02096 0.14554 -0.13275 0.19514 -0.25133 17 1PY 0.03902 -0.01035 0.02839 0.00223 0.07495 18 1PZ 0.10621 -0.00251 0.03748 0.06862 0.10518 19 7 H 1S 0.09324 0.18631 -0.04199 0.21340 -0.11465 20 8 C 1S 0.39991 -0.46988 0.14066 0.32703 -0.18216 21 1PX 0.09623 -0.04705 -0.13383 -0.17900 -0.15289 22 1PY -0.02024 -0.01092 -0.03483 -0.00017 -0.04951 23 1PZ -0.07119 -0.02879 -0.16078 -0.04883 -0.27391 24 9 H 1S 0.10829 -0.12655 -0.14016 -0.18775 -0.12520 25 10 C 1S 0.37397 -0.11717 0.49017 -0.02163 0.39144 26 1PX 0.10619 0.06508 0.03427 -0.11271 -0.10950 27 1PY -0.00252 -0.06023 -0.02237 0.10138 0.01706 28 1PZ 0.05417 -0.18390 -0.03019 0.29708 -0.02052 29 11 H 1S 0.09285 0.13730 0.13634 -0.20732 -0.12817 30 12 H 1S 0.10761 -0.17910 0.05381 0.19670 -0.11231 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.66010 -0.59980 -0.56658 -0.52751 -0.51866 1 1 H 1S 0.23690 -0.24681 0.00110 -0.07948 -0.32983 2 2 H 1S 0.23615 0.25000 0.00487 0.08756 0.33166 3 3 C 1S 0.04705 0.23631 -0.02863 -0.00550 -0.04585 4 1PX 0.30151 0.16408 -0.15794 0.07465 0.42003 5 1PY 0.06472 0.08479 0.12988 0.06868 0.13763 6 1PZ 0.12056 0.03370 0.35851 0.11486 0.10420 7 4 C 1S 0.04642 -0.21577 0.00842 -0.05038 -0.01207 8 1PX 0.24094 -0.16396 -0.26189 0.37892 0.02560 9 1PY -0.08738 0.09327 -0.12959 -0.11793 -0.03104 10 1PZ -0.19367 0.11693 -0.30876 -0.21148 -0.17460 11 5 C 1S 0.03235 -0.23844 0.01039 0.02881 -0.05952 12 1PX 0.09258 -0.03213 0.37063 -0.15796 -0.03090 13 1PY 0.09210 -0.02321 -0.00288 -0.04604 0.11009 14 1PZ 0.31707 -0.20989 -0.10491 -0.30707 0.27816 15 6 C 1S 0.04231 0.21692 -0.00512 -0.03720 0.03996 16 1PX -0.05673 -0.01377 0.40756 -0.17589 -0.01958 17 1PY -0.09982 -0.08217 -0.08432 -0.10280 0.12600 18 1PZ -0.29724 -0.19415 -0.05255 -0.29445 0.30840 19 7 H 1S 0.23109 -0.27202 0.01639 0.31826 0.09437 20 8 C 1S 0.03305 0.23643 -0.00135 0.05535 0.03279 21 1PX -0.27714 -0.17815 -0.21245 0.35389 0.01546 22 1PY 0.07002 0.02886 -0.04131 -0.05097 -0.03622 23 1PZ 0.18760 0.13149 -0.32488 -0.22155 -0.14259 24 9 H 1S 0.23876 -0.27587 -0.01751 -0.24474 0.19243 25 10 C 1S 0.05024 -0.23882 -0.01183 0.00599 0.04442 26 1PX -0.31468 0.15133 -0.11652 0.07146 0.43264 27 1PY 0.01980 -0.03372 0.12786 0.02146 -0.05361 28 1PZ -0.09946 0.09390 0.37297 0.11209 0.12067 29 11 H 1S 0.22797 0.26452 -0.00724 0.24481 -0.23198 30 12 H 1S 0.23821 0.28248 -0.03674 -0.29447 -0.06628 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49760 -0.44221 -0.43213 -0.35664 -0.35135 1 1 H 1S 0.11434 -0.03031 -0.30933 -0.00463 -0.01542 2 2 H 1S 0.06512 -0.01165 -0.31424 0.01292 0.03465 3 3 C 1S -0.00653 0.00178 -0.01808 0.00417 0.01068 4 1PX 0.02226 0.13477 -0.31721 0.04099 0.10200 5 1PY 0.37432 -0.10620 0.00881 -0.17529 -0.49215 6 1PZ -0.13681 -0.30604 -0.09722 0.05809 0.21954 7 4 C 1S 0.00687 -0.01327 0.00111 0.00488 -0.02279 8 1PX -0.07084 -0.07076 0.30136 -0.04648 -0.01453 9 1PY 0.33981 0.15022 0.11786 -0.51837 -0.12022 10 1PZ -0.16224 0.27217 0.05567 0.24820 0.03601 11 5 C 1S 0.00275 0.01185 0.01292 -0.01824 -0.01971 12 1PX -0.10115 -0.09971 0.33418 -0.01819 -0.00561 13 1PY 0.38679 0.06189 0.14002 0.37168 -0.40683 14 1PZ -0.12567 0.32117 0.04155 -0.07015 0.09370 15 6 C 1S -0.00715 0.00995 0.00213 0.01629 0.01956 16 1PX 0.13459 0.09622 -0.29119 -0.04937 0.06254 17 1PY 0.33986 -0.12072 0.12446 -0.37511 0.39162 18 1PZ -0.10734 -0.28255 -0.12587 0.16051 -0.14753 19 7 H 1S -0.05093 -0.25181 0.15891 -0.01665 -0.01567 20 8 C 1S -0.01281 -0.00988 0.00955 -0.00116 0.02469 21 1PX 0.11630 0.09010 -0.31064 0.03301 0.01860 22 1PY 0.40423 -0.07057 0.13287 0.53195 0.12530 23 1PZ -0.04152 -0.32903 -0.14172 -0.10536 -0.02932 24 9 H 1S -0.04145 0.29494 0.13912 -0.00036 -0.02297 25 10 C 1S 0.00283 -0.00208 -0.01754 -0.00326 -0.00574 26 1PX -0.04230 -0.06984 0.31577 0.03632 0.12487 27 1PY 0.38076 0.10695 0.08444 0.14180 0.52536 28 1PZ -0.14838 0.33524 0.06991 -0.04148 -0.13018 29 11 H 1S -0.04135 0.27349 0.13051 0.00275 0.00645 30 12 H 1S -0.04469 -0.27899 0.17314 0.00132 0.01022 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.01719 0.01949 0.10432 0.14797 0.15075 1 1 H 1S 0.01789 -0.00561 -0.08930 0.47054 0.04363 2 2 H 1S 0.03010 -0.01601 0.11393 -0.38219 0.19041 3 3 C 1S -0.00686 0.00628 -0.02198 0.20042 -0.02830 4 1PX -0.08284 0.03685 -0.12055 0.21027 -0.26785 5 1PY 0.49472 -0.18451 0.34021 0.11339 -0.00789 6 1PZ -0.20955 0.06902 -0.15649 -0.02161 0.20069 7 4 C 1S -0.01495 -0.01079 0.01625 -0.29561 -0.08668 8 1PX -0.00258 0.04331 -0.09675 0.19274 -0.19552 9 1PY -0.10336 0.52476 -0.34687 -0.05128 0.16720 10 1PZ 0.04073 -0.24348 0.12630 0.11387 0.23108 11 5 C 1S -0.00976 0.01606 0.00230 -0.09729 -0.05572 12 1PX 0.00557 0.00724 -0.07282 0.13404 -0.16275 13 1PY -0.41248 -0.36027 -0.40784 -0.05839 0.08181 14 1PZ 0.09905 0.07351 0.08227 0.05816 0.19407 15 6 C 1S -0.01342 0.01763 -0.01939 0.28941 0.05758 16 1PX -0.06049 -0.04281 -0.03486 0.18309 -0.19751 17 1PY -0.40130 -0.36652 0.35184 0.10249 0.09385 18 1PZ 0.15479 0.15695 -0.15346 0.11504 0.25743 19 7 H 1S 0.03388 -0.00322 0.03661 0.16283 0.40966 20 8 C 1S -0.01904 -0.00343 -0.00811 0.09663 0.08450 21 1PX -0.01701 0.02864 -0.04463 0.12463 -0.20464 22 1PY -0.11216 0.53393 0.40905 0.07232 0.01935 23 1PZ 0.02652 -0.10885 -0.12164 0.04042 0.19960 24 9 H 1S 0.03164 -0.02128 0.03617 0.02158 -0.12694 25 10 C 1S -0.00297 0.00067 0.00923 -0.26953 -0.13451 26 1PX 0.11903 -0.03548 -0.13652 0.18213 -0.13292 27 1PY 0.52184 -0.15597 -0.37110 -0.06287 0.11689 28 1PZ -0.13111 0.04387 0.07708 0.21026 0.21627 29 11 H 1S 0.02764 -0.02223 -0.01788 -0.07592 0.17869 30 12 H 1S 0.03437 -0.00042 -0.03224 -0.03127 -0.35947 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15285 0.15895 0.16864 0.17386 0.18760 1 1 H 1S 0.12778 0.34155 -0.18312 0.14873 -0.26886 2 2 H 1S 0.02322 0.39404 -0.22003 -0.10249 -0.26955 3 3 C 1S -0.23553 -0.19712 0.38726 0.07138 -0.09029 4 1PX 0.10264 -0.21021 -0.08021 -0.06029 0.40024 5 1PY 0.12135 -0.12870 -0.02039 0.09857 0.09422 6 1PZ 0.14489 -0.08883 -0.00591 0.22677 0.10261 7 4 C 1S 0.21593 -0.07211 -0.24812 0.30660 0.01374 8 1PX 0.12069 -0.09842 -0.20297 -0.08228 -0.08630 9 1PY 0.03626 0.06437 -0.04262 -0.03323 0.07839 10 1PZ 0.19483 0.04132 -0.14241 -0.10090 0.18736 11 5 C 1S 0.18748 -0.15190 -0.23298 -0.38568 0.03137 12 1PX 0.16873 -0.02200 -0.20309 0.17763 0.07420 13 1PY -0.00526 -0.03050 0.02352 -0.01296 -0.07997 14 1PZ 0.18277 -0.26851 0.08083 0.04850 -0.29811 15 6 C 1S -0.24037 -0.10882 -0.26850 -0.27512 -0.02379 16 1PX 0.13443 -0.00804 0.24433 -0.14816 -0.03245 17 1PY 0.10169 0.03432 -0.01641 0.00745 0.12776 18 1PZ 0.18151 0.08010 0.00633 -0.01903 0.33111 19 7 H 1S -0.15745 0.17440 0.24784 -0.23784 0.14814 20 8 C 1S -0.18518 -0.11486 -0.17821 0.41839 0.06474 21 1PX 0.16476 0.15137 0.14645 0.11905 0.02693 22 1PY 0.07075 -0.04822 0.04819 0.03869 -0.04885 23 1PZ 0.13276 -0.21033 0.19568 0.10155 -0.18956 24 9 H 1S -0.36650 0.37860 0.14246 0.22556 0.21427 25 10 C 1S 0.13731 -0.19452 0.36800 -0.09116 -0.09148 26 1PX 0.19760 0.20576 0.09809 0.15377 -0.38750 27 1PY -0.04675 -0.06403 -0.03089 -0.09129 0.03430 28 1PZ 0.18940 0.00961 0.02426 -0.19299 -0.16558 29 11 H 1S 0.43548 0.17117 0.25435 0.17014 0.29188 30 12 H 1S 0.18968 0.33714 0.12169 -0.29935 0.07542 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19114 0.20269 0.20811 0.21105 0.22528 1 1 H 1S 0.02085 -0.18694 -0.07649 -0.11875 -0.12954 2 2 H 1S 0.07378 0.17661 -0.06955 0.14872 0.13084 3 3 C 1S 0.01579 -0.20773 0.03933 -0.15610 0.15223 4 1PX -0.05222 -0.16586 -0.10561 0.08893 -0.30275 5 1PY -0.05753 0.06715 0.13047 -0.13160 -0.08115 6 1PZ -0.11639 0.18394 0.35469 -0.36606 -0.13529 7 4 C 1S -0.04413 -0.10484 0.22011 -0.09416 -0.13655 8 1PX 0.37551 0.33398 0.16057 -0.12015 0.24795 9 1PY -0.11921 0.14830 0.02700 -0.04670 -0.11340 10 1PZ -0.21195 0.40325 0.07605 -0.10302 -0.22889 11 5 C 1S 0.05823 -0.17175 -0.25939 -0.04611 -0.13618 12 1PX -0.19724 0.11061 -0.18376 0.53229 0.09182 13 1PY -0.06616 -0.02171 -0.01728 -0.02950 0.08763 14 1PZ -0.30835 -0.03114 -0.04396 -0.15115 0.34319 15 6 C 1S 0.04236 0.12659 0.22195 0.05005 0.12080 16 1PX 0.16744 0.50615 -0.24160 -0.12120 0.05296 17 1PY 0.09873 -0.10204 0.02521 0.02628 0.11788 18 1PZ 0.29607 -0.10554 -0.01941 0.00433 0.32551 19 7 H 1S -0.32067 0.08542 -0.19049 0.07230 -0.15131 20 8 C 1S -0.09509 0.15465 -0.24063 0.08736 0.15290 21 1PX -0.36687 0.08235 0.26377 0.28100 0.28223 22 1PY 0.06201 0.02993 0.01279 0.07763 -0.06850 23 1PZ 0.21450 0.09494 0.13818 0.42756 -0.22184 24 9 H 1S 0.23489 0.12046 0.22157 0.06346 -0.16081 25 10 C 1S 0.03640 0.20657 0.04133 0.14837 -0.15178 26 1PX 0.02539 -0.02038 -0.19858 -0.13139 -0.31636 27 1PY 0.03263 -0.06772 0.14500 0.09195 0.02397 28 1PZ 0.13183 -0.22243 0.39937 0.26995 -0.11951 29 11 H 1S 0.23955 -0.10522 -0.18257 -0.03963 0.15745 30 12 H 1S -0.27188 -0.10072 0.23239 -0.10076 0.15120 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.87066 2 2 H 1S 0.01354 0.87088 3 3 C 1S 0.00719 0.55536 1.21684 4 1PX -0.00483 0.72975 0.06313 0.99069 5 1PY 0.00093 0.19758 0.00640 -0.00206 0.98699 6 1PZ -0.00175 0.26584 0.01248 0.02320 -0.02391 7 4 C 1S 0.04704 -0.05033 0.29112 -0.06718 -0.17407 8 1PX -0.07142 -0.01557 0.07953 0.10313 -0.02778 9 1PY -0.01143 -0.02400 0.18433 -0.10018 0.47265 10 1PZ -0.02090 -0.07399 0.44898 -0.06915 -0.45879 11 5 C 1S 0.04692 -0.04090 0.27949 -0.38245 0.07443 12 1PX -0.06879 -0.04042 0.35485 -0.33696 0.07526 13 1PY -0.01497 0.02017 -0.07779 0.02330 0.58549 14 1PZ -0.02060 0.04165 -0.30282 0.40024 -0.20446 15 6 C 1S -0.05099 0.04805 -0.01456 0.00486 0.00909 16 1PX 0.05787 0.07021 -0.03015 0.00624 0.02475 17 1PY -0.02215 -0.00742 -0.00023 -0.00943 0.00312 18 1PZ -0.04640 0.03083 -0.01287 -0.01517 0.01261 19 7 H 1S -0.02728 -0.02325 -0.04740 0.01391 0.01791 20 8 C 1S -0.04290 0.04586 -0.01014 0.02712 -0.00517 21 1PX 0.00701 0.06603 -0.02552 0.03400 0.00035 22 1PY 0.01930 -0.00704 -0.00095 0.00116 -0.00336 23 1PZ 0.06169 0.02676 -0.00636 0.02542 0.00007 24 9 H 1S -0.02627 -0.02608 -0.04680 0.05402 -0.01967 25 10 C 1S 0.55559 0.00715 -0.02580 0.01704 0.00282 26 1PX -0.75029 0.00479 -0.01650 0.01779 -0.05812 27 1PY 0.07580 0.00006 0.00134 0.04653 -0.29704 28 1PZ -0.26992 0.00123 -0.00646 0.00334 0.06842 29 11 H 1S -0.02318 -0.02833 0.04722 -0.00626 -0.03870 30 12 H 1S -0.02634 -0.02498 0.04658 -0.05885 -0.00068 6 7 8 9 10 6 1PZ 0.93944 7 4 C 1S -0.43160 1.21603 8 1PX -0.12059 0.04743 0.95892 9 1PY -0.46057 -0.02220 -0.00646 0.99307 10 1PZ -0.43011 -0.04243 -0.03461 -0.01746 0.95037 11 5 C 1S 0.28712 -0.01261 -0.00233 -0.00943 -0.02969 12 1PX 0.35697 -0.02206 0.00016 -0.01471 -0.04073 13 1PY -0.26052 0.00809 0.01273 0.00326 0.00141 14 1PZ -0.12573 0.02168 0.01589 0.02145 0.02655 15 6 C 1S 0.02725 0.28092 -0.45170 -0.03766 -0.15066 16 1PX 0.04296 0.44510 -0.55763 0.00396 -0.25861 17 1PY -0.00011 0.00369 0.02754 0.57384 -0.21521 18 1PZ 0.01197 0.16678 -0.26363 -0.21242 0.11744 19 7 H 1S 0.06677 0.57071 0.60170 -0.23252 -0.45619 20 8 C 1S -0.01468 -0.02378 0.01475 -0.00634 -0.00851 21 1PX -0.03688 -0.01185 -0.00217 -0.03447 -0.00322 22 1PY -0.00070 0.00705 -0.01510 -0.28649 0.14149 23 1PZ -0.00099 0.01121 -0.01766 0.04847 -0.03311 24 9 H 1S -0.03559 0.04592 0.01295 0.04777 0.05718 25 10 C 1S 0.00473 -0.01455 0.03250 0.00177 0.00869 26 1PX 0.03600 -0.02451 0.02976 0.00757 0.02314 27 1PY 0.11408 0.00676 -0.02424 0.00020 -0.00467 28 1PZ -0.05147 0.01822 -0.03491 0.00375 -0.00442 29 11 H 1S -0.05823 -0.04750 0.06937 0.01291 0.01781 30 12 H 1S 0.05002 0.00475 -0.00316 0.00105 0.00170 11 12 13 14 15 11 5 C 1S 1.20799 12 1PX 0.01567 0.93247 13 1PY 0.01427 0.00682 1.00372 14 1PZ 0.05775 0.01071 -0.00059 0.99020 15 6 C 1S -0.02557 0.00157 0.00327 0.01831 1.21982 16 1PX -0.00500 -0.02159 -0.05573 0.02201 -0.00943 17 1PY -0.00384 0.02418 -0.29659 0.07028 -0.02145 18 1PZ -0.01821 -0.00231 0.12302 -0.01469 -0.05902 19 7 H 1S 0.04599 0.05409 0.00780 -0.05114 -0.04803 20 8 C 1S 0.28723 -0.45375 -0.04253 -0.15429 -0.01277 21 1PX 0.45362 -0.55946 -0.03903 -0.23337 0.00264 22 1PY 0.00739 -0.02044 0.64637 -0.12023 0.00858 23 1PZ 0.16073 -0.24486 -0.13065 0.06446 0.03068 24 9 H 1S 0.56157 0.15381 0.19211 0.75921 0.00589 25 10 C 1S -0.01073 0.02415 0.00194 0.01067 0.28662 26 1PX -0.00949 0.01182 -0.00037 -0.01469 0.34841 27 1PY -0.00801 0.00391 -0.00327 -0.00044 -0.13854 28 1PZ -0.02680 0.04812 0.00390 0.01664 -0.28687 29 11 H 1S 0.00712 0.00002 -0.00087 -0.00557 0.56821 30 12 H 1S -0.04343 0.06166 0.01330 0.02001 0.04690 16 17 18 19 20 16 1PX 0.91966 17 1PY 0.01216 0.99593 18 1PZ 0.01116 -0.00714 0.98762 19 7 H 1S -0.06584 0.00490 -0.02929 0.86698 20 8 C 1S 0.02203 -0.00899 -0.02101 0.00564 1.20546 21 1PX -0.00043 -0.00150 0.01873 0.00273 -0.04949 22 1PY -0.01204 0.00278 -0.00467 -0.00267 0.01111 23 1PZ -0.04148 0.02200 0.02808 -0.00262 0.03798 24 9 H 1S 0.00111 0.00047 0.00474 -0.02558 -0.04342 25 10 C 1S -0.35620 0.15521 0.28976 0.04635 0.28372 26 1PX -0.27685 0.28117 0.29549 0.04845 0.10151 27 1PY 0.24235 0.52400 -0.31516 -0.03345 0.10762 28 1PZ 0.32325 -0.28178 -0.11159 -0.04113 0.45875 29 11 H 1S -0.15889 -0.26320 -0.73044 -0.02115 0.04520 30 12 H 1S -0.05267 0.04237 0.03732 0.01351 0.56202 21 22 23 24 25 21 1PX 0.96706 22 1PY -0.00854 1.00052 23 1PZ -0.02967 -0.00877 0.95728 24 9 H 1S -0.06191 0.00625 -0.02282 0.87449 25 10 C 1S -0.08152 -0.10206 -0.46091 0.04761 1.21924 26 1PX 0.10137 0.06795 -0.17151 0.01291 -0.05764 27 1PY 0.01419 0.59091 -0.27359 0.00184 0.00163 28 1PZ -0.14312 -0.27908 -0.55596 0.07505 -0.02944 29 11 H 1S -0.01056 0.00334 -0.07151 0.01191 -0.04743 30 12 H 1S -0.60822 0.14760 0.49427 -0.02755 -0.04604 26 27 28 29 30 26 1PX 0.98490 27 1PY 0.01540 0.99115 28 1PZ 0.02191 -0.01829 0.93848 29 11 H 1S -0.05620 0.01182 0.04322 0.86960 30 12 H 1S -0.01706 -0.02323 -0.06035 -0.02571 0.87352 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.87066 2 2 H 1S 0.00000 0.87088 3 3 C 1S 0.00000 0.00000 1.21684 4 1PX 0.00000 0.00000 0.00000 0.99069 5 1PY 0.00000 0.00000 0.00000 0.00000 0.98699 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 0.93944 7 4 C 1S 0.00000 1.21603 8 1PX 0.00000 0.00000 0.95892 9 1PY 0.00000 0.00000 0.00000 0.99307 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.95037 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 1.20799 12 1PX 0.00000 0.93247 13 1PY 0.00000 0.00000 1.00372 14 1PZ 0.00000 0.00000 0.00000 0.99020 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21982 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 0.91966 17 1PY 0.00000 0.99593 18 1PZ 0.00000 0.00000 0.98762 19 7 H 1S 0.00000 0.00000 0.00000 0.86698 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.20546 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.96706 22 1PY 0.00000 1.00052 23 1PZ 0.00000 0.00000 0.95728 24 9 H 1S 0.00000 0.00000 0.00000 0.87449 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21924 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 0.98490 27 1PY 0.00000 0.99115 28 1PZ 0.00000 0.00000 0.93848 29 11 H 1S 0.00000 0.00000 0.00000 0.86960 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87352 Gross orbital populations: 1 1 1 H 1S 0.87066 2 2 H 1S 0.87088 3 3 C 1S 1.21684 4 1PX 0.99069 5 1PY 0.98699 6 1PZ 0.93944 7 4 C 1S 1.21603 8 1PX 0.95892 9 1PY 0.99307 10 1PZ 0.95037 11 5 C 1S 1.20799 12 1PX 0.93247 13 1PY 1.00372 14 1PZ 0.99020 15 6 C 1S 1.21982 16 1PX 0.91966 17 1PY 0.99593 18 1PZ 0.98762 19 7 H 1S 0.86698 20 8 C 1S 1.20546 21 1PX 0.96706 22 1PY 1.00052 23 1PZ 0.95728 24 9 H 1S 0.87449 25 10 C 1S 1.21924 26 1PX 0.98490 27 1PY 0.99115 28 1PZ 0.93848 29 11 H 1S 0.86960 30 12 H 1S 0.87352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870657 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870881 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133962 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118398 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123038 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 0.866975 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.130322 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874493 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.133769 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873515 Mulliken atomic charges: 1 1 H 0.129343 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 0.129119 29 H 0.000000 30 H 0.000000 31 C -0.133962 32 C -0.118398 33 C -0.134386 34 C -0.123038 35 H 0.133025 36 C -0.130322 37 H 0.125507 38 C -0.133769 39 H 0.130398 40 H 0.126485 Sum of Mulliken charges= 0.00000 Atomic 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 -0.004843 32 C 0.014627 33 C -0.008879 34 C 0.007360 35 H 0.000000 36 C -0.003838 37 H 0.000000 38 C -0.004427 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 874.6314 Charge= -17.6973 electrons Dipole moment (field-independent basis, Debye): X= 12.5523 Y= 109.6456 Z= -17.7231 Tot= 111.7757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.8133 YY= -206.1292 ZZ= -157.8273 XY= -10.2485 XZ= 2.7120 YZ= -9.7421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1100 YY= -30.2059 ZZ= 18.0960 XY= -10.2485 XZ= 2.7120 YZ= -9.7421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.6724 YYY= 435.3528 ZZZ= -95.8907 XYY= 12.0015 XXY= 203.8132 XXZ= -31.5589 XZZ= 24.8654 YZZ= 195.5256 YYZ= 45.5284 XYZ= -2.5834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.5306 YYYY= -983.0793 ZZZZ= -678.2231 XXXY= -63.8727 XXXZ= 15.7833 YYYX= -10.4613 YYYZ= -156.5361 ZZZX= 12.0758 ZZZY= -9.1879 XXYY= -354.0761 XXZZ= -234.2874 YYZZ= -349.7577 XXYZ= -7.2573 YYXZ= 5.0948 ZZXY= -25.1009 Leave Link 601 at Mon Apr 20 11:15:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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: 0.048955067244 ONIOM: gridpoint 2 method: high system: model energy: -230.761316654436 ONIOM: gridpoint 3 method: low system: real energy: 0.145159856104 ONIOM: extrapolated energy = -230.665111865577 ONIOM: calculating electric field derivatives. ONIOM: Dipole =-8.44945531D-02-2.98190983D-02 6.42554639D-02 ONIOM: Dipole moment (Debye): X= -0.2148 Y= -0.0758 Z= 0.1633 Tot= 0.2803 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Apr 20 11:15:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-2\SP\ONIOM(CASSCF/6-31G(d):AM1/ZDO)\Mixed\C16H24\ALA SORO\20-Apr-2009\2\\#p oniom(casscf(6,6)/6-31g(d):am1) geom=connectivi ty pop=full Guess=(read,alter)\\le cass\\0,1\C,0,-2.881138,-1.063126,- 0.724132\H,0,-2.908802,-0.775855,-1.754477\H,0,-3.45436,-1.95742,-0.59 5469\C,0,-3.451212,0.075271,0.172129\H,0,-3.391126,-0.232384,1.195182\ H,0,-4.472347,0.260401,-0.088471\C,0,-2.629613,1.391656,-0.01859\H,0,- 2.732779,1.720704,-1.031499\H,0,-3.00561,2.14304,0.643942\C,0,-1.12417 5,1.14639,0.270622\H,0,-0.779353,0.390555,-0.403701\H,0,-0.987923,0.81 7834,1.279773\C,0,-0.29536,2.449684,0.031296\H,0,-0.541939,3.197203,0. 756082\H,0,-0.514507,2.820691,-0.948105\C,0,1.209343,2.086244,0.091111 \H,0,1.821127,2.920534,-0.181987\H,0,1.499238,1.75985,1.068008\C,0,1.3 10149,0.945934,-0.90496\H,0,0.677877,0.169855,-0.527026\H,0,0.950822,1 .30171,-1.847938\C,0,2.692349,0.314233,-1.165923\H,0,2.472012,-0.53173 3,-1.782928\H,0,3.345565,0.989558,-1.677923\C,0,3.441915,-0.191816,0.0 92424\H,0,4.063449,-0.989674,-0.256888\H,0,4.042405,0.568502,0.546548\ C,0,2.469784,-0.644819,1.188536\H,0,2.958111,-1.368634,1.807025\H,0,2. 199372,0.21112,1.770898\C,0,1.15177,-1.141605,0.626221\C,0,0.936426,-1 .68506,-0.646825\C,0,0.095625,-0.935608,1.50435\C,0,-0.398802,-1.74368 7,-1.115454\H,0,1.752183,-2.019587,-1.253071\C,0,-1.195884,-1.005529,1 .05729\H,0,0.292503,-0.69883,2.529083\C,0,-1.441641,-1.292434,-0.27108 6\H,0,-0.614333,-2.109688,-2.097539\H,0,-2.008806,-0.822118,1.728423\\ \Version=EM64L-G03RevE.01\State=1-A\HF=0.0489551\RMSD=0.000e+00\Therma l=0.\Dipole=-0.0844946,-0.0298191,0.0642555\PG=C01 [X(C16H24)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 03 at Mon Apr 20 11:15:58 2009.