Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541203.cx1/Gau-21320.inp -scrdir=/tmp/pbs.2541203.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21321. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_peticyclo_exc_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- #p oniom(b3lyp/6-31g(d):am1) pop=full ------------------------------------- 1/30=1,38=1,52=2/1; 2/12=2,17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,32=1,35=1,38=5/2; 6/7=3,28=1/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,32=1,35=1,38=5/2; 6/7=3,28=1/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Fri May 8 10:17:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------------------------------------- le bicyclo -2 carbone por avoir un cycle plus tendu --------------------------------------------------- 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 -2.93762 -0.14809 0.24 L H 32 0. 0. H 0 -3.29018 -0.16023 1.25017 L H 0 -3.69629 -0.57363 -0.38309 L C 0 -2.54033 1.26224 -0.23472 L H 0 -2.50154 1.30252 -1.30326 L H 0 -3.22069 2.01344 0.10834 L C 0 -1.08912 1.38432 0.27536 L H 0 -0.57107 0.55952 -0.16762 L H 0 -1.06606 1.31024 1.34255 L C 0 -0.33063 2.66383 -0.13435 L H 0 -0.63715 3.48878 0.47426 L H 0 -0.49414 2.91758 -1.16088 L C 0 1.15877 2.26931 0.04358 L H 0 1.82798 3.09251 -0.09569 L H 0 1.30197 1.87387 1.02746 L C 0 1.39794 1.19154 -1.06286 L H 0 0.5939 0.48714 -1.01555 L H 0 1.39653 1.69561 -2.00669 L C 0 2.70137 0.35893 -0.9236 L H 0 2.75829 -0.3136 -1.75388 L H 0 3.5829 0.96516 -0.90702 L C 0 2.54414 -0.43849 0.36873 L H 25 0. 0. H 0 3.2679 -1.22252 0.44857 L H 0 2.64853 0.21213 1.21175 L C 0 1.09858 -0.94733 0.32061 H C 0 0.47159 -1.33027 -0.88727 H C 0 0.37833 -0.95135 1.49843 H C 0 -0.93517 -1.29471 -0.93792 H H 0 1.04743 -1.6091 -1.74492 H C 0 -0.95524 -0.87356 1.42072 H H 0 0.87297 -0.97615 2.44691 H C 0 -1.57365 -0.8298 0.21146 H H 0 -1.47768 -1.56781 -1.81883 H H 0 -1.53582 -0.81195 2.3174 H NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. 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 12 12 12 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 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= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937624 -0.148091 0.239998 2 1 0 -3.290183 -0.160234 1.250174 3 1 0 -3.696287 -0.573632 -0.383094 4 6 0 -2.540325 1.262236 -0.234724 5 1 0 -2.501539 1.302521 -1.303261 6 1 0 -3.220694 2.013440 0.108337 7 6 0 -1.089115 1.384320 0.275363 8 1 0 -0.571067 0.559520 -0.167616 9 1 0 -1.066063 1.310244 1.342547 10 6 0 -0.330631 2.663827 -0.134346 11 1 0 -0.637148 3.488777 0.474264 12 1 0 -0.494142 2.917579 -1.160881 13 6 0 1.158771 2.269306 0.043581 14 1 0 1.827983 3.092508 -0.095685 15 1 0 1.301969 1.873869 1.027463 16 6 0 1.397935 1.191544 -1.062860 17 1 0 0.593898 0.487139 -1.015553 18 1 0 1.396531 1.695608 -2.006692 19 6 0 2.701368 0.358925 -0.923596 20 1 0 2.758291 -0.313596 -1.753882 21 1 0 3.582902 0.965162 -0.907021 22 6 0 2.544144 -0.438491 0.368725 23 1 0 3.267901 -1.222520 0.448571 24 1 0 2.648525 0.212131 1.211753 25 6 0 1.098583 -0.947330 0.320613 26 6 0 0.471586 -1.330271 -0.887268 27 6 0 0.378333 -0.951347 1.498429 28 6 0 -0.935168 -1.294708 -0.937924 29 1 0 1.047429 -1.609100 -1.744916 30 6 0 -0.955239 -0.873557 1.420721 31 1 0 0.872968 -0.976146 2.446912 32 6 0 -1.573650 -0.829797 0.211460 33 1 0 -1.477677 -1.567805 -1.818833 34 1 0 -1.535815 -0.811947 2.317401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.069999 1.733027 0.000000 4 C 1.540204 2.188751 2.174551 0.000000 5 H 2.162428 3.046579 2.407090 1.069999 0.000000 6 H 2.183960 2.456314 2.675936 1.070000 1.736433 7 C 2.401358 2.860175 3.326332 1.543083 2.119832 8 H 2.503488 3.149884 3.331286 2.091958 2.359759 9 H 2.616313 2.667873 3.666729 2.159522 3.010141 10 C 3.852717 4.318699 4.676607 2.618641 2.816444 11 H 4.309742 4.577763 5.157185 3.013674 3.378648 12 H 4.163100 4.806658 4.800754 2.790124 2.580373 13 C 4.760550 5.210732 5.642334 3.843820 4.018274 14 H 5.772796 6.211867 6.636320 4.738285 4.838084 15 H 4.762622 5.027428 5.741297 4.090285 4.497264 16 C 4.721137 5.399619 5.434062 4.025009 3.908453 17 H 3.801522 4.542983 4.464407 3.321720 3.213931 18 H 5.218404 6.001384 5.807092 4.338953 3.980488 19 C 5.780073 6.394801 6.487819 5.363381 5.301392 20 H 6.037085 6.755140 6.603655 5.732924 5.520933 21 H 6.713587 7.291043 7.458484 6.167183 6.106655 22 C 5.490964 5.907093 6.287008 5.395225 5.593351 23 H 6.301305 6.691748 7.043624 6.354242 6.536909 24 H 5.681472 5.950494 6.589203 5.488094 5.834158 25 C 4.115367 4.554654 4.860621 4.293278 4.545291 26 C 3.780343 4.482025 4.265895 4.027222 3.993008 27 C 3.636542 3.761050 4.503923 4.052448 4.606848 28 C 2.590765 3.408944 2.907158 3.099836 3.054928 29 H 4.685625 5.466686 5.042776 4.837068 4.611699 30 C 2.418731 2.447423 3.295003 3.132827 3.813979 31 H 4.480709 4.407916 5.389716 4.883861 5.535650 32 C 1.525111 2.115119 2.219167 2.347369 2.775273 33 H 2.895828 3.832132 2.823465 3.412881 3.090773 34 H 2.592562 2.154416 3.466570 3.438694 4.302649 6 7 8 9 10 6 H 0.000000 7 C 2.228748 0.000000 8 H 3.034890 1.070000 0.000000 9 H 2.580735 1.070000 1.757612 0.000000 10 C 2.972266 1.542821 2.118260 2.134071 0.000000 11 H 2.997538 2.161614 2.999487 2.384091 1.070001 12 H 3.140457 2.183500 2.559870 3.029484 1.070000 13 C 4.387411 2.426915 2.441375 2.749000 1.551007 14 H 5.166735 3.400742 3.489505 3.690593 2.201108 15 H 4.617224 2.553937 2.581471 2.454491 2.153884 16 C 4.835178 2.830799 2.253416 3.445484 2.453099 17 H 4.259558 2.303026 1.442699 2.998934 2.523737 18 H 5.088529 3.388674 2.923070 4.174958 2.725108 19 C 6.234832 4.105691 3.364606 4.498216 3.889538 20 H 6.680660 4.669399 3.789881 5.181738 4.585781 21 H 6.958359 4.837506 4.238717 5.176149 4.335693 22 C 6.270018 4.065947 3.314849 4.127953 4.259318 23 H 7.258723 5.080276 4.277035 5.098758 5.328501 24 H 6.237786 4.027506 3.519817 3.875709 4.086339 25 C 5.240933 3.197603 2.301455 3.290392 3.910255 26 C 5.079819 3.340135 2.275156 3.782692 4.142857 27 C 4.865728 3.017389 2.441267 2.688005 4.029649 28 C 4.154772 2.944988 2.040614 3.464600 4.084263 29 H 5.896967 4.196059 3.132143 4.745719 4.769789 30 C 3.897357 2.535306 2.173502 2.188008 3.914263 31 H 5.582529 3.759946 3.358462 3.194846 4.621790 32 C 3.287459 2.267415 1.754729 2.473212 3.724257 33 H 4.424637 3.640286 2.841473 4.294987 4.696799 34 H 3.962524 3.032004 2.997828 2.382163 4.420920 11 12 13 14 15 11 H 0.000000 12 H 1.737935 0.000000 13 C 2.213125 2.145485 0.000000 14 H 2.561004 2.560763 1.070001 0.000000 15 H 2.583434 3.017316 1.070000 1.738745 0.000000 16 C 3.432432 2.562959 1.563004 2.175783 2.200961 17 H 3.569994 2.666831 2.148713 3.026065 2.568715 18 H 3.675112 2.404840 2.142260 2.406123 3.040858 19 C 4.784943 4.100524 2.639051 2.986756 2.839015 20 H 5.563423 4.622820 3.529975 3.900851 3.826455 21 H 5.107387 4.527545 2.912189 2.874649 3.125801 22 C 5.055214 4.778502 3.058945 3.632701 2.706278 23 H 6.119345 5.820973 4.099426 4.581380 3.713170 24 H 4.698505 4.777572 2.795704 3.267913 2.146753 25 C 4.766069 4.434988 3.229105 4.126211 2.915505 26 C 5.128965 4.364828 3.780960 4.693335 3.823904 27 C 4.668492 4.775116 3.619153 4.582079 3.009445 28 C 4.996481 4.241176 4.248544 5.252812 4.348265 29 H 5.809553 4.817506 4.272371 5.043247 4.458918 30 C 4.475145 4.609771 4.030278 5.076956 3.577428 31 H 5.109533 5.481446 4.048536 4.891912 3.212703 32 C 4.426758 4.134185 4.135063 5.200954 4.030491 33 H 5.615497 4.638848 5.014266 5.967843 5.260509 34 H 4.764555 5.205083 4.682432 5.690597 4.114677 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070001 1.756979 0.000000 19 C 1.552928 2.113368 2.159263 0.000000 20 H 2.143251 2.422995 2.440329 1.070000 0.000000 21 H 2.202184 3.028932 2.554025 1.070000 1.741373 22 C 2.453619 2.564464 3.393229 1.526658 2.137035 23 H 3.407184 3.495266 4.248036 2.169048 2.436523 24 H 2.774363 3.042698 3.758534 2.141041 3.013873 25 C 2.564837 2.024289 3.534154 2.413147 2.731260 26 C 2.692305 1.826033 3.356274 2.797612 2.648333 27 C 3.491672 2.904448 4.508766 3.602709 4.080252 28 C 3.411807 2.349265 3.939680 3.994884 3.907686 29 H 2.903732 2.265365 3.333391 2.698741 2.146034 30 C 3.996279 3.191669 4.886573 4.515043 4.917516 31 H 4.158482 3.769317 5.219864 4.060269 4.651891 32 C 3.813139 2.817472 4.485515 4.580086 4.784845 33 H 4.056433 3.026463 4.352726 4.688086 4.418222 34 H 4.903777 4.163158 5.795193 5.461568 5.938270 21 22 23 24 25 21 H 0.000000 22 C 2.162588 0.000000 23 H 2.592838 1.070000 0.000000 24 H 2.435019 1.070000 1.739051 0.000000 25 C 3.366980 1.533257 2.190444 2.130915 0.000000 26 C 3.866483 2.582303 3.100880 3.394695 1.413770 27 C 4.441673 2.495995 3.086315 2.567029 1.380589 28 C 5.051824 3.813929 4.426440 4.442356 2.416760 29 H 3.709113 2.842175 3.145048 3.823909 2.169554 30 C 5.421623 3.679899 4.347616 3.769549 2.331065 31 H 4.728772 2.720434 3.128861 2.467838 2.138429 32 C 5.573411 4.139333 4.863236 4.462394 2.677043 33 H 5.732084 4.715486 5.270755 5.420163 3.405779 34 H 6.305258 4.536835 5.170762 4.447459 3.308405 26 27 28 29 30 26 C 0.000000 27 C 2.417401 0.000000 28 C 1.408115 2.789085 0.000000 29 H 1.070000 3.376332 2.163509 0.000000 30 C 2.751587 1.338097 2.396034 3.817455 0.000000 31 H 3.376873 1.069999 3.850708 4.242934 2.099032 32 C 2.375009 2.341218 1.394591 3.362257 1.358918 33 H 2.173445 3.850847 1.069999 2.526525 3.354047 34 H 3.816834 2.086650 3.345292 4.879654 1.070000 31 32 33 34 31 H 0.000000 32 C 3.317319 0.000000 33 H 4.906340 2.162396 0.000000 34 H 2.417844 2.106356 4.205132 0.000000 Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927390 -0.313344 -0.155590 2 1 0 -3.397347 -0.473900 0.792177 3 1 0 -3.616693 -0.599503 -0.922318 4 6 0 -2.443523 1.136975 -0.341812 5 1 0 -2.277463 1.348140 -1.377540 6 1 0 -3.141859 1.851059 0.041999 7 6 0 -1.060505 1.112678 0.342128 8 1 0 -0.513196 0.349162 -0.170118 9 1 0 -1.165816 0.865776 1.377912 10 6 0 -0.228884 2.408057 0.238708 11 1 0 -0.585832 3.135848 0.937141 12 1 0 -0.263587 2.831513 -0.743321 13 6 0 1.219232 1.926637 0.515867 14 1 0 1.919439 2.732164 0.591608 15 1 0 1.235486 1.371277 1.430313 16 6 0 1.562351 1.033136 -0.719814 17 1 0 0.742001 0.365386 -0.881170 18 1 0 1.684667 1.683039 -1.560983 19 6 0 2.820119 0.134022 -0.574217 20 1 0 2.959159 -0.396916 -1.492733 21 1 0 3.707517 0.691330 -0.357806 22 6 0 2.492134 -0.854764 0.541764 23 1 0 3.182657 -1.671577 0.571712 24 1 0 2.511191 -0.354374 1.487358 25 6 0 1.050873 -1.286838 0.246882 26 6 0 0.562565 -1.441889 -1.070791 27 6 0 0.196246 -1.450828 1.318678 28 6 0 -0.827046 -1.338502 -1.273474 29 1 0 1.229242 -1.602443 -1.892170 30 6 0 -1.116518 -1.304557 1.104767 31 1 0 0.574290 -1.650073 2.299638 32 6 0 -1.586086 -1.039081 -0.142506 33 1 0 -1.267638 -1.441843 -2.243061 34 1 0 -1.797636 -1.364271 1.927817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0807049 0.7232426 0.5520902 Leave Link 202 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 32 factor= 0.723886 0.723886 ONIOM: Cut between C /H 22 and C 25 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 458.066160156 ECS= 6.173986100 EG= 0.617695874 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 464.857842130 EAtT= 76.008029243 There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 540.8658713731 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 8 10:17:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.665957947214224 DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.665957947214224 IErMin= 1 ErrMin= 3.90D-02 ErrMax= 3.90D-02 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 2.21D-01 IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.98D-03 MaxDP=1.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.176302870982454 Delta-E= -0.489655076232 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.176302870982454 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 2.21D-01 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.318D+00 0.132D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D+00 0.128D+01 RMSDP=2.77D-03 MaxDP=3.50D-02 DE=-4.90D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.139483888910036 Delta-E= -0.036818982072 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.139483888910036 IErMin= 3 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.899D-01-0.437D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.889D-01-0.433D+00 0.134D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=4.36D-04 MaxDP=3.91D-03 DE=-3.68D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.138878578856634 Delta-E= -0.000605310053 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.138878578856634 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.258D-01 0.132D+00-0.511D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D-01 0.132D+00-0.510D+00 0.140D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.72D-03 DE=-6.05D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.138847936194793 Delta-E= -0.000030642662 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.138847936194793 IErMin= 5 ErrMin= 7.13D-05 ErrMax= 7.13D-05 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.148D-02 0.109D-01-0.256D+00 0.124D+01 Coeff: -0.495D-03 0.148D-02 0.109D-01-0.256D+00 0.124D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=7.86D-04 DE=-3.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 2 IDiag 1: RMSDP=3.61D-05 MaxDP=7.86D-04 DE=-3.06D-05 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.138847936195 A.U. after 6 cycles Convg = 0.3607D-04 -V/T = 1.0011 KE=-1.248878819876D+02 PE=-9.044981640599D+02 EE= 4.886590226106D+02 Leave Link 502 at Fri May 8 10:17:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56887 -1.38544 -1.34933 -1.20802 -1.18130 Alpha occ. eigenvalues -- -1.12292 -0.99357 -0.98004 -0.87744 -0.85964 Alpha occ. eigenvalues -- -0.82806 -0.77060 -0.76320 -0.62996 -0.62463 Alpha occ. eigenvalues -- -0.61479 -0.58294 -0.56891 -0.56477 -0.55762 Alpha occ. eigenvalues -- -0.53614 -0.52415 -0.51401 -0.50119 -0.48421 Alpha occ. eigenvalues -- -0.47459 -0.45986 -0.45568 -0.44862 -0.43789 Alpha occ. eigenvalues -- -0.43264 -0.42696 -0.42214 -0.41518 -0.40185 Alpha occ. eigenvalues -- -0.39489 -0.35036 -0.32176 Alpha virt. eigenvalues -- 0.01307 0.02236 0.09592 0.13659 0.14019 Alpha virt. eigenvalues -- 0.14181 0.14596 0.14652 0.15005 0.15343 Alpha virt. eigenvalues -- 0.15466 0.15654 0.16369 0.16676 0.16849 Alpha virt. eigenvalues -- 0.16991 0.17164 0.17343 0.18067 0.18271 Alpha virt. eigenvalues -- 0.18401 0.18446 0.18601 0.18867 0.18948 Alpha virt. eigenvalues -- 0.19089 0.19215 0.19358 0.19515 0.19680 Alpha virt. eigenvalues -- 0.20195 0.20336 0.20465 0.21061 0.21148 Alpha virt. eigenvalues -- 0.21299 0.21557 0.22541 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56887 -1.38544 -1.34933 -1.20802 -1.18130 1 1 C 1S 0.20204 -0.29275 0.13995 0.35507 -0.08059 2 1PX 0.07408 -0.06949 0.01535 0.02657 0.00831 3 1PY 0.00400 -0.01601 0.06096 0.04596 -0.03250 4 1PZ 0.00580 -0.00452 -0.00404 -0.01670 -0.03297 5 2 H 1S 0.07134 -0.10495 0.04482 0.12269 -0.04956 6 3 H 1S 0.05841 -0.09270 0.04423 0.13259 -0.01803 7 4 C 1S 0.18264 -0.23878 0.26726 0.26669 -0.10802 8 1PX 0.03939 -0.01181 0.05190 -0.04741 0.00459 9 1PY -0.04662 0.06652 -0.01130 -0.08740 0.01010 10 1PZ 0.01948 -0.01885 0.02610 -0.00208 -0.01994 11 5 H 1S 0.06519 -0.08067 0.09879 0.09351 -0.02882 12 6 H 1S 0.05163 -0.07434 0.09213 0.09209 -0.04434 13 7 C 1S 0.24240 -0.13008 0.34691 -0.07869 -0.05736 14 1PX -0.00050 0.07806 0.00840 -0.12844 0.04103 15 1PY -0.03752 0.04132 0.07072 -0.06971 0.00677 16 1PZ -0.02242 0.01699 -0.02776 -0.03417 -0.01855 17 8 H 1S 0.17520 -0.04649 0.10333 -0.03729 0.02337 18 9 H 1S 0.10133 -0.05730 0.11216 -0.04072 -0.04922 19 10 C 1S 0.13828 0.05379 0.38839 -0.32648 0.02714 20 1PX 0.00134 0.05667 0.02080 -0.05494 0.02644 21 1PY -0.04590 -0.00108 -0.07385 0.03078 0.00170 22 1PZ -0.00122 -0.00075 0.00339 -0.01614 -0.00584 23 11 H 1S 0.04164 0.01208 0.13021 -0.11606 0.00499 24 12 H 1S 0.04979 0.02166 0.14252 -0.11496 0.01383 25 13 C 1S 0.13348 0.19676 0.33846 -0.26855 0.05655 26 1PX -0.02207 0.01795 -0.06668 0.08562 -0.00702 27 1PY -0.02523 -0.03980 -0.00546 -0.03442 0.00245 28 1PZ -0.02256 -0.04107 -0.04390 0.00726 -0.01923 29 14 H 1S 0.03849 0.06941 0.11220 -0.09206 0.02037 30 15 H 1S 0.05860 0.07834 0.11687 -0.09278 0.00461 31 16 C 1S 0.16937 0.31639 0.22902 0.02000 0.07002 32 1PX -0.01486 0.04177 -0.02322 0.09345 -0.03506 33 1PY -0.02568 -0.04278 0.05069 -0.09694 0.00744 34 1PZ 0.02383 0.03894 0.04777 -0.03528 -0.00999 35 17 H 1S 0.12608 0.12823 0.07054 0.00023 0.07686 36 18 H 1S 0.05207 0.10315 0.08855 -0.00300 0.03135 37 19 C 1S 0.13537 0.36635 0.07861 0.32267 -0.07483 38 1PX -0.04210 -0.07114 -0.02202 -0.01142 -0.01440 39 1PY -0.00893 -0.01734 0.04151 -0.05183 0.03142 40 1PZ 0.01682 0.04317 -0.00294 0.03684 -0.04191 41 20 H 1S 0.05035 0.13104 0.01964 0.12538 -0.01487 42 21 H 1S 0.03897 0.11949 0.03306 0.11372 -0.03155 43 22 C 1S 0.15840 0.35257 -0.04587 0.29669 -0.20158 44 1PX -0.04832 -0.03863 0.03974 0.02851 0.01619 45 1PY 0.00952 0.04350 0.03708 0.04187 0.00023 46 1PZ -0.02515 -0.06274 -0.00751 -0.06381 -0.01990 47 23 H 1S 0.04683 0.11281 -0.01984 0.11019 -0.07533 48 24 H 1S 0.05914 0.12662 -0.01062 0.09431 -0.09150 49 25 C 1S 0.30990 0.25740 -0.24658 -0.00912 -0.08720 50 1PX -0.06384 0.08143 0.07147 0.14178 -0.03933 51 1PY 0.01720 0.03974 0.03165 0.03409 -0.00928 52 1PZ -0.01130 -0.01822 -0.01218 -0.05444 -0.20371 53 26 C 1S 0.27296 0.12688 -0.20443 0.00234 0.41812 54 1PX -0.04520 0.07239 0.03243 0.03757 -0.13471 55 1PY 0.03240 0.02282 0.00883 0.00998 0.01646 56 1PZ 0.07276 0.04158 -0.05960 -0.02220 -0.05638 57 27 C 1S 0.28634 0.03771 -0.27406 -0.26319 -0.36964 58 1PX -0.03660 0.09075 0.01853 0.07381 0.04074 59 1PY 0.02950 0.00445 0.00081 -0.00567 -0.01658 60 1PZ -0.08680 -0.02366 0.06682 0.02073 -0.01978 61 28 C 1S 0.27874 -0.09203 -0.15438 0.02112 0.49851 62 1PX 0.02314 0.07155 -0.04845 -0.04001 0.09190 63 1PY 0.02853 -0.01868 0.01940 0.01705 0.00177 64 1PZ 0.09407 -0.04447 -0.04436 -0.01381 0.01381 65 29 H 1S 0.07434 0.06007 -0.05249 0.02451 0.14568 66 30 C 1S 0.32285 -0.17389 -0.19866 -0.20258 -0.29006 67 1PX 0.04577 0.05135 -0.08199 -0.11320 -0.08000 68 1PY 0.02915 -0.02753 0.02981 0.02210 0.00011 69 1PZ -0.08576 0.05745 0.02346 -0.02786 -0.07632 70 31 H 1S 0.07399 0.02065 -0.07880 -0.08122 -0.14747 71 32 C 1S 0.36818 -0.29226 -0.08113 0.08568 0.09611 72 1PX 0.06374 0.03780 -0.08865 -0.12335 0.07507 73 1PY 0.01915 -0.03876 0.07555 0.06633 -0.03401 74 1PZ 0.02446 -0.02426 -0.01629 -0.06157 -0.19423 75 33 H 1S 0.07146 -0.03175 -0.03606 0.02231 0.17499 76 34 H 1S 0.08912 -0.06465 -0.04695 -0.05396 -0.11909 6 7 8 9 10 O O O O O Eigenvalues -- -1.12292 -0.99357 -0.98004 -0.87744 -0.85964 1 1 C 1S -0.07573 0.29710 0.28144 -0.17428 0.12524 2 1PX -0.03779 -0.07674 -0.01093 0.02127 -0.11745 3 1PY 0.11978 0.07639 -0.10367 0.10886 0.05712 4 1PZ -0.02179 -0.01935 -0.01168 -0.09888 -0.01708 5 2 H 1S -0.04460 0.12160 0.11844 -0.14154 0.07376 6 3 H 1S -0.02657 0.14281 0.13793 -0.05591 0.09529 7 4 C 1S 0.27748 0.18014 -0.19167 0.24770 0.12805 8 1PX 0.05313 -0.13104 -0.08975 -0.00621 -0.13177 9 1PY 0.04782 -0.07371 -0.08590 0.06270 0.02714 10 1PZ 0.01848 -0.03415 -0.02414 -0.05838 -0.04160 11 5 H 1S 0.11126 0.07121 -0.08084 0.14471 0.07169 12 6 H 1S 0.11354 0.08506 -0.08177 0.11839 0.10561 13 7 C 1S 0.27604 -0.26443 -0.24641 -0.04936 -0.23609 14 1PX -0.05082 -0.05890 0.07664 -0.08025 -0.02492 15 1PY 0.06588 -0.04449 0.04064 -0.01503 0.15894 16 1PZ -0.02878 -0.02869 0.02762 -0.06259 0.00371 17 8 H 1S 0.05940 -0.09072 -0.10813 -0.01366 -0.20341 18 9 H 1S 0.08112 -0.11436 -0.09606 -0.05555 -0.10788 19 10 C 1S 0.13691 -0.20282 0.19570 -0.14476 0.29755 20 1PX -0.10573 0.11567 0.12663 0.03930 0.00673 21 1PY -0.03188 0.02932 0.06262 -0.00704 0.14064 22 1PZ 0.00349 -0.01789 0.03401 -0.00717 0.01098 23 11 H 1S 0.06272 -0.09780 0.09161 -0.07300 0.18301 24 12 H 1S 0.04751 -0.06539 0.06969 -0.05661 0.15037 25 13 C 1S -0.19264 0.22045 0.28619 0.13537 -0.00185 26 1PX -0.07226 0.08821 -0.05376 0.07836 -0.06857 27 1PY 0.03481 -0.03560 0.07884 -0.01844 0.12517 28 1PZ 0.05230 -0.05717 0.06571 0.00926 0.04835 29 14 H 1S -0.08654 0.10339 0.13135 0.07841 0.03024 30 15 H 1S -0.05934 0.06816 0.12925 0.07306 -0.02161 31 16 C 1S -0.31327 0.27939 -0.25337 0.02580 -0.20372 32 1PX -0.06038 -0.04311 -0.06387 0.02492 0.11418 33 1PY -0.02832 0.06741 0.08770 0.06631 -0.01627 34 1PZ -0.02122 0.01720 0.09726 0.05407 -0.01566 35 17 H 1S -0.05466 0.10599 -0.12813 -0.05406 -0.14501 36 18 H 1S -0.12905 0.12507 -0.11751 0.01125 -0.07333 37 19 C 1S -0.22125 -0.19180 -0.22871 -0.00510 0.28932 38 1PX 0.02605 -0.08265 0.03396 0.02552 0.12447 39 1PY -0.08732 0.11272 -0.09784 0.03696 -0.02549 40 1PZ 0.02554 -0.06937 0.10954 0.05437 -0.04039 41 20 H 1S -0.07265 -0.07820 -0.11736 -0.04595 0.16357 42 21 H 1S -0.09827 -0.08902 -0.09263 0.02697 0.16867 43 22 C 1S 0.11743 -0.29410 0.30341 0.08815 -0.08043 44 1PX -0.08189 -0.10593 -0.03737 0.03798 0.12213 45 1PY -0.08236 -0.03346 -0.07040 0.02553 0.06269 46 1PZ 0.02597 0.02327 0.07666 0.09336 -0.08013 47 23 H 1S 0.05187 -0.14121 0.14020 0.04152 -0.01732 48 24 H 1S 0.03619 -0.11197 0.14683 0.09858 -0.05571 49 25 C 1S 0.33554 0.19134 0.14523 -0.12256 -0.16715 50 1PX 0.00605 -0.11877 0.11935 -0.01839 -0.06833 51 1PY -0.02652 -0.03292 -0.00661 0.00645 -0.06022 52 1PZ -0.01957 -0.00863 0.07097 0.26546 -0.04809 53 26 C 1S 0.23942 0.14094 -0.07445 -0.28158 0.17691 54 1PX 0.05106 0.06608 0.00796 -0.21441 -0.05487 55 1PY -0.00614 0.00578 -0.02756 -0.00778 -0.05906 56 1PZ 0.06779 0.05958 0.03353 -0.07215 -0.11366 57 27 C 1S 0.06871 0.17520 -0.06194 0.24926 0.14424 58 1PX 0.15687 0.07520 0.12910 0.06443 -0.14249 59 1PY 0.00107 -0.01057 -0.00751 -0.00946 -0.05124 60 1PZ -0.05625 -0.03726 -0.02340 0.06341 0.08933 61 28 C 1S -0.04635 -0.14848 0.05836 0.36404 0.10127 62 1PX 0.11509 0.07791 -0.09637 -0.13431 0.11315 63 1PY -0.00991 -0.01222 -0.00514 0.01551 -0.07355 64 1PZ -0.05383 -0.04503 0.02142 -0.02919 -0.10022 65 29 H 1S 0.08287 0.05207 -0.04420 -0.16279 0.11656 66 30 C 1S -0.29130 -0.11236 -0.12096 -0.15212 0.13079 67 1PX 0.07678 0.07515 -0.08136 0.17767 0.08728 68 1PY -0.00176 -0.02771 -0.00493 -0.04477 -0.08785 69 1PZ 0.06405 0.07207 -0.05957 0.04064 0.14266 70 31 H 1S 0.02991 0.06675 -0.00835 0.15074 0.08227 71 32 C 1S -0.31351 -0.18971 0.17228 -0.02151 -0.17991 72 1PX 0.01135 -0.11011 -0.11747 0.12811 -0.02701 73 1PY 0.05045 0.04702 -0.01245 -0.03401 -0.06474 74 1PZ -0.07315 -0.00612 -0.06778 -0.26826 0.00012 75 33 H 1S -0.01708 -0.05419 0.03590 0.19779 0.07340 76 34 H 1S -0.11512 -0.03798 -0.04235 -0.11057 0.08950 11 12 13 14 15 O O O O O Eigenvalues -- -0.82806 -0.77060 -0.76320 -0.62996 -0.62463 1 1 C 1S -0.19409 0.21035 -0.02067 0.11128 0.01523 2 1PX 0.02844 -0.09738 0.06080 -0.23520 -0.16748 3 1PY 0.11818 -0.05561 -0.00376 0.09463 0.01236 4 1PZ 0.04608 0.04349 -0.00435 -0.07221 0.23663 5 2 H 1S -0.06900 0.14899 -0.03493 0.06186 0.20818 6 3 H 1S -0.13118 0.12161 -0.03151 0.17406 -0.03707 7 4 C 1S 0.23995 -0.25747 -0.02493 -0.03249 0.00041 8 1PX -0.01790 0.06051 0.04686 -0.11388 -0.09925 9 1PY 0.07493 -0.13875 -0.03469 -0.06327 0.12088 10 1PZ -0.00053 0.11175 0.03567 -0.07168 0.24767 11 5 H 1S 0.10533 -0.19077 -0.03696 0.01197 -0.16192 12 6 H 1S 0.13717 -0.17002 -0.03598 -0.01252 0.16307 13 7 C 1S -0.03536 0.27884 0.10034 -0.02853 0.06276 14 1PX -0.11386 0.08156 -0.02038 0.16476 -0.11555 15 1PY -0.07297 -0.10342 -0.07763 -0.05084 0.11523 16 1PZ 0.00322 0.12953 0.05024 -0.06300 0.22737 17 8 H 1S -0.03057 0.12959 0.04369 0.13288 -0.16756 18 9 H 1S 0.01547 0.21399 0.07836 -0.06702 0.17320 19 10 C 1S -0.23583 -0.17548 -0.12054 0.01814 -0.00325 20 1PX 0.11078 -0.00412 0.05956 0.04048 -0.12444 21 1PY -0.02974 -0.16565 -0.05025 -0.06732 0.03848 22 1PZ 0.04341 0.08194 0.10553 -0.05446 0.09818 23 11 H 1S -0.11694 -0.11292 -0.04492 -0.05674 0.09184 24 12 H 1S -0.13327 -0.16779 -0.13290 0.02203 -0.04917 25 13 C 1S 0.31711 0.07213 0.23115 -0.03629 -0.04638 26 1PX 0.10485 0.02453 0.06283 -0.08486 0.09803 27 1PY 0.00447 -0.07098 0.05088 -0.07460 -0.01449 28 1PZ 0.09054 0.07798 0.18370 -0.04422 -0.01868 29 14 H 1S 0.18052 0.01326 0.16022 -0.09637 0.01481 30 15 H 1S 0.18056 0.10493 0.17792 -0.01448 -0.01681 31 16 C 1S -0.12892 -0.06508 -0.29101 -0.01092 0.10042 32 1PX -0.03367 -0.01635 0.14411 -0.11870 0.15356 33 1PY 0.06988 -0.01323 -0.01902 -0.01885 0.09865 34 1PZ 0.12837 0.05848 0.12123 0.05276 -0.02603 35 17 H 1S -0.06899 -0.00059 -0.18807 0.08721 -0.11405 36 18 H 1S -0.09312 -0.06645 -0.18502 -0.05244 0.11642 37 19 C 1S -0.12269 0.00627 0.29464 -0.00770 -0.00753 38 1PX 0.01834 0.03401 0.16089 0.06853 0.00901 39 1PY -0.07111 -0.01392 0.02022 -0.03177 0.19265 40 1PZ 0.10285 0.03652 -0.06143 0.15547 0.04321 41 20 H 1S -0.07592 -0.00541 0.16598 -0.08964 -0.10383 42 21 H 1S -0.05127 0.01969 0.21172 0.04370 0.07811 43 22 C 1S 0.17455 0.03408 -0.24697 0.08785 0.01055 44 1PX 0.06701 0.06833 -0.00702 0.22128 -0.02183 45 1PY -0.00861 0.03716 0.07965 0.11765 0.02524 46 1PZ 0.02452 0.04124 -0.12402 0.06162 0.15697 47 23 H 1S 0.10391 0.02548 -0.15108 0.07990 -0.01459 48 24 H 1S 0.09168 0.05804 -0.14375 0.11365 0.10687 49 25 C 1S -0.11424 -0.17878 0.15429 -0.12936 0.07758 50 1PX 0.08987 0.00711 -0.17022 -0.22468 -0.08856 51 1PY 0.00964 0.02354 -0.04976 0.05748 -0.05333 52 1PZ -0.16635 0.05080 -0.01475 -0.07299 0.16630 53 26 C 1S 0.19898 0.10494 -0.02367 -0.00869 -0.03448 54 1PX 0.02539 -0.07580 0.03745 -0.20448 -0.23571 55 1PY -0.02491 -0.00515 -0.02098 0.08311 -0.08008 56 1PZ -0.06482 -0.19434 0.16594 0.14415 0.03114 57 27 C 1S -0.20379 0.14217 0.02021 -0.02792 -0.07752 58 1PX -0.18086 -0.03641 0.11168 -0.21693 0.14804 59 1PY 0.00602 0.01607 0.01486 0.06835 0.00461 60 1PZ 0.02992 0.17781 -0.15242 -0.18909 -0.20360 61 28 C 1S -0.06506 0.10107 -0.09211 -0.05425 0.10355 62 1PX 0.14826 0.12196 -0.04705 0.18442 0.14887 63 1PY -0.03598 -0.01019 0.02082 0.04967 -0.14838 64 1PZ -0.01623 -0.19628 0.12623 0.20733 -0.04634 65 29 H 1S 0.11972 0.10528 -0.06405 -0.17772 -0.13156 66 30 C 1S 0.26047 -0.04498 -0.16160 -0.00683 0.01208 67 1PX -0.09499 0.08289 0.03904 0.26322 -0.14231 68 1PY 0.01098 0.02944 0.04292 0.00585 0.00573 69 1PZ 0.02013 0.22418 -0.14250 -0.11547 -0.13809 70 31 H 1S -0.10647 0.14964 -0.05338 -0.18870 -0.12676 71 32 C 1S -0.06314 -0.23610 0.09492 -0.11974 -0.07642 72 1PX 0.08609 -0.11115 0.02720 0.22536 0.05982 73 1PY -0.02647 0.11065 0.03545 -0.00280 -0.14855 74 1PZ 0.19452 -0.04938 -0.03114 -0.00198 0.18909 75 33 H 1S -0.05205 0.11883 -0.09898 -0.20494 0.04828 76 34 H 1S 0.15120 0.05535 -0.15227 -0.17564 0.00971 16 17 18 19 20 O O O O O Eigenvalues -- -0.61479 -0.58294 -0.56891 -0.56477 -0.55762 1 1 C 1S -0.00043 -0.02038 -0.00272 0.00414 0.02809 2 1PX 0.18736 0.15954 -0.01862 0.08749 0.11797 3 1PY -0.00499 0.03224 -0.06381 0.25736 0.03512 4 1PZ 0.05080 0.07670 -0.06698 0.13364 -0.07918 5 2 H 1S -0.03721 -0.01924 -0.04247 0.02771 -0.07909 6 3 H 1S -0.11176 -0.13342 0.05350 -0.16505 -0.00688 7 4 C 1S -0.01511 0.02771 0.01047 0.02167 -0.03248 8 1PX 0.14484 -0.00560 -0.10402 -0.14173 0.17206 9 1PY -0.10018 -0.04531 0.11792 -0.18703 -0.15699 10 1PZ 0.02429 -0.04933 0.09026 0.21324 0.06939 11 5 H 1S -0.02460 0.04019 -0.05981 -0.18851 -0.07085 12 6 H 1S -0.11407 -0.01738 0.14022 0.04582 -0.16000 13 7 C 1S 0.01839 -0.13184 0.01028 -0.09939 0.03356 14 1PX -0.09018 0.00716 -0.03544 -0.10521 -0.20109 15 1PY -0.09204 -0.05104 0.15006 -0.22269 -0.04209 16 1PZ -0.11029 -0.08306 0.20678 0.16829 0.01557 17 8 H 1S 0.03972 0.03595 -0.14623 0.01952 -0.04985 18 9 H 1S -0.05510 -0.10684 0.11772 0.12004 0.05384 19 10 C 1S -0.00613 0.07069 -0.00067 0.02404 0.01326 20 1PX 0.05009 -0.01739 -0.14158 0.14970 -0.13667 21 1PY 0.07687 0.12680 -0.00442 0.25710 0.25411 22 1PZ -0.14826 0.01165 0.25038 0.14359 -0.02517 23 11 H 1S -0.04647 0.10797 0.15564 0.17778 0.15816 24 12 H 1S 0.11729 0.05820 -0.16773 -0.01494 0.10123 25 13 C 1S -0.00131 -0.04535 -0.02316 0.00103 -0.04386 26 1PX 0.07643 -0.04094 0.01647 -0.05471 0.25156 27 1PY 0.13827 -0.09990 -0.10055 0.21180 0.10485 28 1PZ -0.15606 0.11693 0.14181 0.06416 -0.04476 29 14 H 1S 0.10188 -0.09310 -0.05387 0.09408 0.15880 30 15 H 1S -0.14205 0.10284 0.12058 -0.04204 -0.07999 31 16 C 1S 0.01819 -0.03222 0.08913 -0.00127 0.03170 32 1PX 0.02766 0.00858 0.05194 -0.05889 0.19988 33 1PY 0.25145 -0.23955 -0.09010 -0.08265 0.05591 34 1PZ -0.11007 0.13197 -0.02359 -0.18741 0.05777 35 17 H 1S -0.10125 0.09666 0.02508 0.09909 -0.11856 36 18 H 1S 0.18282 -0.19658 0.01765 0.06700 0.02906 37 19 C 1S -0.02488 0.04122 -0.05311 -0.02204 -0.02169 38 1PX 0.21502 -0.12662 -0.14589 -0.09179 -0.08381 39 1PY 0.07412 0.09338 0.02172 -0.18459 0.18683 40 1PZ -0.02724 0.15131 0.01692 -0.17219 0.24010 41 20 H 1S 0.00944 -0.11995 -0.04926 0.15594 -0.25185 42 21 H 1S 0.13695 0.00170 -0.10677 -0.16668 0.05013 43 22 C 1S 0.04564 -0.03987 0.02834 0.03447 0.03146 44 1PX 0.23826 -0.14589 0.07933 -0.00668 -0.03409 45 1PY -0.11112 0.33079 0.02414 -0.12230 0.17918 46 1PZ 0.17076 0.12295 0.05449 -0.10711 0.04890 47 23 H 1S 0.19371 -0.27210 0.04071 0.08272 -0.10305 48 24 H 1S 0.09413 0.17855 0.07192 -0.10164 0.10638 49 25 C 1S -0.14079 -0.08254 -0.17266 -0.03290 0.04734 50 1PX -0.11170 -0.03977 0.02625 0.05334 -0.02703 51 1PY -0.16166 0.20095 -0.05173 0.10390 0.03728 52 1PZ 0.09536 0.17897 -0.11376 0.02136 -0.22952 53 26 C 1S 0.16409 0.06204 0.11251 -0.07484 0.03844 54 1PX -0.02602 -0.10874 0.15249 -0.05905 0.03706 55 1PY -0.10454 0.10690 -0.05486 0.12500 0.02971 56 1PZ -0.15138 -0.21151 -0.05279 -0.02845 0.21790 57 27 C 1S 0.11453 0.04492 0.10197 0.01114 -0.04000 58 1PX 0.12870 0.17482 -0.06013 -0.07692 -0.20494 59 1PY -0.06719 0.12119 -0.10012 0.12027 0.02680 60 1PZ 0.04734 0.06710 0.21399 -0.00310 0.02920 61 28 C 1S -0.13270 -0.05431 -0.10703 0.04311 0.01248 62 1PX 0.17628 0.20818 -0.07753 0.04036 -0.06899 63 1PY -0.00238 0.06842 -0.00725 0.12409 0.05836 64 1PZ 0.09119 -0.03552 0.31600 -0.00536 0.05434 65 29 H 1S 0.16387 0.08064 0.16720 -0.05262 -0.10618 66 30 C 1S -0.12518 -0.04808 -0.11014 -0.02550 0.02082 67 1PX 0.01564 -0.09579 0.14837 0.14991 0.12114 68 1PY 0.04740 0.13846 -0.08331 0.15555 -0.00619 69 1PZ -0.15549 -0.10659 -0.11313 -0.02346 0.23454 70 31 H 1S 0.13290 0.09956 0.20014 -0.03551 -0.05912 71 32 C 1S 0.11176 0.06700 0.19090 -0.03664 -0.05214 72 1PX -0.05352 -0.04339 0.04328 0.14057 -0.04990 73 1PY 0.11606 0.13567 -0.12566 0.17726 0.11258 74 1PZ 0.09993 0.17378 -0.14881 -0.00230 -0.20226 75 33 H 1S -0.17686 -0.07440 -0.24383 0.00247 -0.01284 76 34 H 1S -0.15771 -0.04944 -0.18892 -0.09968 0.08470 21 22 23 24 25 O O O O O Eigenvalues -- -0.53614 -0.52415 -0.51401 -0.50119 -0.48421 1 1 C 1S -0.01607 -0.01568 0.02113 0.03012 -0.03139 2 1PX 0.00051 0.02501 -0.27613 0.18498 -0.10222 3 1PY 0.01566 0.03700 -0.13674 -0.10896 -0.20685 4 1PZ 0.28173 -0.21010 -0.02243 0.15803 0.20963 5 2 H 1S 0.19486 -0.15045 0.10874 0.07396 0.20549 6 3 H 1S -0.17654 0.08875 0.19753 -0.15071 -0.04404 7 4 C 1S 0.01656 0.00442 -0.04664 0.01887 -0.02052 8 1PX -0.04505 -0.04050 0.21021 0.26188 0.00233 9 1PY 0.07501 -0.07879 0.09736 -0.01801 0.28410 10 1PZ 0.20612 -0.24214 -0.08453 0.00228 0.07550 11 5 H 1S -0.13929 0.16631 0.08349 0.03613 -0.01984 12 6 H 1S 0.12999 -0.08909 -0.10764 -0.13771 0.17522 13 7 C 1S -0.02010 -0.03299 0.10323 -0.02295 -0.01038 14 1PX -0.03417 0.11004 -0.06255 -0.15739 0.01741 15 1PY 0.00488 -0.05268 0.02189 0.14197 -0.01146 16 1PZ -0.06879 0.07968 -0.17788 -0.17338 -0.14409 17 8 H 1S 0.01688 0.04100 0.07021 -0.08302 0.10881 18 9 H 1S -0.05778 0.05615 -0.08126 -0.16406 -0.10788 19 10 C 1S -0.00045 0.00738 -0.04940 -0.00595 -0.03493 20 1PX 0.07904 0.01500 -0.15442 -0.16801 -0.03527 21 1PY -0.04969 0.02141 0.07633 0.04619 0.03534 22 1PZ -0.16187 0.24855 -0.12277 0.11043 -0.06051 23 11 H 1S -0.12792 0.13967 -0.01203 0.12585 -0.02392 24 12 H 1S 0.09169 -0.16165 0.09333 -0.06761 0.04523 25 13 C 1S 0.02766 -0.03132 0.01918 0.01835 -0.01304 26 1PX -0.04890 -0.08415 0.28520 0.04918 0.06229 27 1PY -0.03248 0.04356 0.19565 -0.15685 0.12666 28 1PZ -0.11947 0.17220 0.09846 0.21550 0.20474 29 14 H 1S -0.03615 -0.02328 0.28404 -0.05031 0.12310 30 15 H 1S -0.05840 0.08703 -0.00527 0.20635 0.09955 31 16 C 1S -0.03122 0.00975 -0.03844 0.07063 -0.07062 32 1PX -0.12140 0.04160 0.14086 -0.07452 -0.08841 33 1PY 0.00204 -0.01466 -0.07587 -0.17260 -0.06703 34 1PZ 0.11468 -0.20895 -0.06513 0.00097 -0.22937 35 17 H 1S 0.05157 0.03043 -0.04162 0.13547 0.13937 36 18 H 1S -0.09545 0.12723 0.00050 -0.05744 0.07119 37 19 C 1S 0.03251 -0.01267 0.00403 -0.01682 -0.04379 38 1PX 0.05245 0.10588 -0.22560 -0.10692 0.18622 39 1PY -0.09045 0.13838 -0.10627 -0.11412 0.08502 40 1PZ 0.08311 -0.16515 -0.15006 -0.04188 -0.16240 41 20 H 1S -0.01168 0.05263 0.11974 0.04527 0.08973 42 21 H 1S 0.02671 0.09477 -0.21544 -0.13977 0.11999 43 22 C 1S -0.01852 -0.01656 0.02806 0.00628 -0.02640 44 1PX 0.02804 0.00672 -0.16320 0.27775 0.02779 45 1PY 0.03220 -0.12672 -0.04812 -0.10272 0.04632 46 1PZ -0.13356 0.19499 -0.08955 -0.05678 0.32892 47 23 H 1S -0.01863 0.07557 -0.04132 0.21670 -0.02468 48 24 H 1S -0.08416 0.08888 -0.06653 -0.06379 0.25603 49 25 C 1S -0.00178 0.04569 -0.04018 -0.03818 0.00440 50 1PX 0.02209 -0.02197 0.16057 -0.22267 -0.10994 51 1PY -0.00599 -0.01874 0.07731 -0.12165 0.12087 52 1PZ -0.14907 0.00500 0.09381 -0.04101 -0.06793 53 26 C 1S 0.01033 0.02213 -0.02212 -0.02332 0.00318 54 1PX -0.15449 -0.21194 -0.17808 -0.13571 0.20359 55 1PY 0.06620 0.06583 0.03325 0.00301 0.16141 56 1PZ 0.23412 0.14609 -0.08559 0.13878 0.02480 57 27 C 1S 0.01465 -0.08483 -0.00785 0.05016 -0.01451 58 1PX 0.13450 0.16216 0.02392 -0.03918 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-0.44862 -0.43789 1 1 C 1S 0.04220 0.02197 0.00122 0.03420 -0.00261 2 1PX -0.01585 0.15019 -0.06218 0.18551 -0.09766 3 1PY 0.32882 -0.02587 0.05535 -0.18646 0.01872 4 1PZ 0.12718 -0.09685 0.26486 0.15965 0.05335 5 2 H 1S 0.08612 -0.11618 0.22160 0.09472 0.08978 6 3 H 1S -0.12700 -0.00580 -0.14954 -0.14857 0.01172 7 4 C 1S 0.02378 0.03481 0.02064 -0.01103 0.02958 8 1PX 0.03399 0.09091 0.08489 0.00774 0.20711 9 1PY -0.30998 -0.05059 -0.06607 0.15358 -0.04346 10 1PZ 0.11352 0.11847 -0.20094 -0.10409 0.06753 11 5 H 1S -0.12909 -0.08175 0.18268 0.10916 -0.02724 12 6 H 1S -0.14948 -0.02627 -0.14399 0.04651 -0.10814 13 7 C 1S -0.00251 0.03610 0.02691 -0.04869 0.00442 14 1PX 0.01334 -0.12771 0.10784 0.07471 -0.16816 15 1PY 0.03406 0.12031 -0.04229 0.20781 0.04546 16 1PZ -0.19601 0.04633 -0.10592 0.00976 -0.13744 17 8 H 1S 0.02290 -0.16152 0.08416 -0.11032 -0.01085 18 9 H 1S -0.17264 0.03540 -0.08673 -0.05014 -0.11905 19 10 C 1S 0.05134 0.00677 0.01664 0.02976 -0.02096 20 1PX -0.02126 0.19595 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0.00000 0.00000 0.00000 0.00000 72 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 33 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 34 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 32 C 1S 1.19740 72 1PX 0.00000 0.96812 73 1PY 0.00000 0.00000 0.95467 74 1PZ 0.00000 0.00000 0.00000 0.93683 75 33 H 1S 0.00000 0.00000 0.00000 0.00000 0.85821 76 34 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 34 H 1S 0.86989 Gross orbital populations: 1 1 1 C 1S 1.20826 2 1PX 0.93614 3 1PY 0.94993 4 1PZ 1.02997 5 2 H 1S 0.91237 6 3 H 1S 0.91044 7 4 C 1S 1.21444 8 1PX 0.97183 9 1PY 0.95172 10 1PZ 1.01679 11 5 H 1S 0.91997 12 6 H 1S 0.91412 13 7 C 1S 1.23139 14 1PX 0.95685 15 1PY 0.99421 16 1PZ 1.01580 17 8 H 1S 0.87637 18 9 H 1S 0.91117 19 10 C 1S 1.21608 20 1PX 0.95104 21 1PY 0.97261 22 1PZ 1.01967 23 11 H 1S 0.92096 24 12 H 1S 0.92194 25 13 C 1S 1.21849 26 1PX 0.95908 27 1PY 0.99329 28 1PZ 0.98212 29 14 H 1S 0.92322 30 15 H 1S 0.91777 31 16 C 1S 1.23026 32 1PX 0.99452 33 1PY 0.98939 34 1PZ 0.98393 35 17 H 1S 0.88150 36 18 H 1S 0.92534 37 19 C 1S 1.21301 38 1PX 0.98213 39 1PY 0.97621 40 1PZ 0.98447 41 20 H 1S 0.92213 42 21 H 1S 0.91637 43 22 C 1S 1.20502 44 1PX 0.92824 45 1PY 0.98724 46 1PZ 0.99632 47 23 H 1S 0.91067 48 24 H 1S 0.91125 49 25 C 1S 1.21075 50 1PX 0.96066 51 1PY 0.99269 52 1PZ 0.92802 53 26 C 1S 1.21926 54 1PX 0.94588 55 1PY 0.99598 56 1PZ 0.95666 57 27 C 1S 1.19748 58 1PX 0.93692 59 1PY 1.00652 60 1PZ 0.98388 61 28 C 1S 1.21478 62 1PX 0.92644 63 1PY 1.03404 64 1PZ 0.97483 65 29 H 1S 0.86050 66 30 C 1S 1.19345 67 1PX 0.96156 68 1PY 1.02477 69 1PZ 0.96682 70 31 H 1S 0.86702 71 32 C 1S 1.19740 72 1PX 0.96812 73 1PY 0.95467 74 1PZ 0.93683 75 33 H 1S 0.85821 76 34 H 1S 0.86989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124289 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.912367 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.922126 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.916369 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.116812 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.910671 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911254 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.092117 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.117777 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.124798 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.150090 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.860497 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146587 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 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 C 0.000000 0.000000 0.000000 0.000000 31 H 0.867023 0.000000 0.000000 0.000000 32 C 0.000000 4.057014 0.000000 0.000000 33 H 0.000000 0.000000 0.858211 0.000000 34 H 0.000000 0.000000 0.000000 0.869893 Mulliken atomic charges: 1 1 C -0.124289 2 H 0.087633 3 H 0.089559 4 C -0.154786 5 H 0.080027 6 H 0.085880 7 C -0.198246 8 H 0.123634 9 H 0.088834 10 C -0.159393 11 H 0.079042 12 H 0.078056 13 C -0.152972 14 H 0.076784 15 H 0.082228 16 C -0.198093 17 H 0.118503 18 H 0.074664 19 C -0.155824 20 H 0.077874 21 H 0.083631 22 C -0.116812 23 H 0.089329 24 H 0.088746 25 C -0.092117 26 C -0.117777 27 C -0.124798 28 C -0.150090 29 H 0.139503 30 C -0.146587 31 H 0.132977 32 C -0.057014 33 H 0.141789 34 H 0.130107 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052903 2 H 0.000000 3 H 0.000000 4 C 0.011121 5 H 0.000000 6 H 0.000000 7 C 0.014222 8 H 0.000000 9 H 0.000000 10 C -0.002295 11 H 0.000000 12 H 0.000000 13 C 0.006041 14 H 0.000000 15 H 0.000000 16 C -0.004926 17 H 0.000000 18 H 0.000000 19 C 0.005680 20 H 0.000000 21 H 0.000000 22 C 0.061263 23 H 0.000000 24 H 0.000000 25 C -0.092117 26 C 0.021725 27 C 0.008179 28 C -0.008302 29 H 0.000000 30 C -0.016480 31 H 0.000000 32 C -0.057014 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0425 Y= 0.1553 Z= -0.0247 Tot= 0.1629 N-N= 5.408658713731D+02 E-N=-9.044967670732D+02 KE=-1.248878819876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.568867 -2.647950 2 O -1.385443 -2.440352 3 O -1.349327 -2.417040 4 O -1.208025 -2.245824 5 O -1.181304 -2.258718 6 O -1.122923 -2.215745 7 O -0.993567 -2.014306 8 O -0.980038 -1.968153 9 O -0.877442 -1.870098 10 O -0.859638 -1.797576 11 O -0.828063 -1.784409 12 O -0.770603 -1.685872 13 O -0.763197 -1.641958 14 O -0.629964 -1.554755 15 O -0.624634 -1.543379 16 O -0.614787 -1.513229 17 O -0.582940 -1.503995 18 O -0.568911 -1.438138 19 O -0.564773 -1.534417 20 O -0.557625 -1.500040 21 O -0.536137 -1.363961 22 O -0.524148 -1.395798 23 O -0.514009 -1.425260 24 O -0.501194 -1.408717 25 O -0.484214 -1.419651 26 O -0.474585 -1.454223 27 O -0.459864 -1.304727 28 O -0.455680 -1.304802 29 O -0.448621 -1.454362 30 O -0.437889 -1.314933 31 O -0.432640 -1.337915 32 O -0.426960 -1.224873 33 O -0.422142 -1.438016 34 O -0.415176 -1.302907 35 O -0.401854 -1.218939 36 O -0.394893 -1.386047 37 O -0.350359 -1.583004 38 O -0.321762 -1.529851 39 V 0.013066 -1.479947 40 V 0.022356 -1.502952 41 V 0.095917 -1.444690 42 V 0.136590 -1.403211 43 V 0.140193 -1.152047 44 V 0.141815 -1.252313 45 V 0.145963 -1.217351 46 V 0.146525 -1.205555 47 V 0.150050 -1.272251 48 V 0.153428 -1.105240 49 V 0.154659 -1.100685 50 V 0.156544 -1.131571 51 V 0.163695 -1.172409 52 V 0.166759 -1.125016 53 V 0.168486 -1.159406 54 V 0.169912 -1.030237 55 V 0.171637 -1.091218 56 V 0.173432 -1.058767 57 V 0.180674 -1.031657 58 V 0.182714 -1.038174 59 V 0.184009 -0.884104 60 V 0.184455 -1.019599 61 V 0.186008 -1.092438 62 V 0.188666 -1.035995 63 V 0.189483 -1.074412 64 V 0.190891 -1.002170 65 V 0.192145 -0.906260 66 V 0.193578 -1.159672 67 V 0.195149 -0.934996 68 V 0.196804 -1.042911 69 V 0.201954 -1.051496 70 V 0.203358 -0.990776 71 V 0.204651 -1.216193 72 V 0.210609 -0.949799 73 V 0.211479 -1.172330 74 V 0.212989 -1.260970 75 V 0.215571 -0.937825 76 V 0.225415 -1.275084 Total kinetic energy from orbitals=-1.248878819876D+02 Leave Link 601 at Fri May 8 10:17:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:17:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.7547712230 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:17:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 93780 NUsed= 99355 NTot= 99387 NSgBfM= 102 102 102 102 102 NAtAll= 12 12. Leave Link 302 at Fri May 8 10:17:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:17:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -232.276269192854 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 Fri May 8 10:17:30 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14872771. IEnd= 149824 IEndB= 149824 NGot= 157286400 MDV= 143364064 LenX= 143364064 LenY= 143353219 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.034556891095 DIIS: error= 3.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.034556891095 IErMin= 1 ErrMin= 3.97D-02 ErrMax= 3.97D-02 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 1.55D-01 IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.221 Goal= None Shift= 0.000 GapD= 0.221 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.07D-03 MaxDP=1.41D-01 OVMax= 1.69D-01 Cycle 2 Pass 1 IDiag 1: E= -232.117569934168 Delta-E= -0.083013043073 Rises=F Damp=T DIIS: error= 7.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.117569934168 IErMin= 2 ErrMin= 7.48D-03 ErrMax= 7.48D-03 EMaxC= 1.00D-01 BMatC= 6.86D-03 BMatP= 1.55D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02 Coeff-Com: 0.328D-01 0.967D+00 Coeff-En: 0.499D-01 0.950D+00 Coeff: 0.341D-01 0.966D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=2.97D-02 DE=-8.30D-02 OVMax= 9.94D-02 Cycle 3 Pass 1 IDiag 1: E= -232.211452888081 Delta-E= -0.093882953913 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.211452888081 IErMin= 3 ErrMin= 3.97D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 6.86D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: -0.230D-01 0.332D+00 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.319D+00 0.703D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=8.86D-04 MaxDP=1.30D-02 DE=-9.39D-02 OVMax= 3.62D-02 Cycle 4 Pass 1 IDiag 1: E= -232.212266924659 Delta-E= -0.000814036578 Rises=F Damp=F DIIS: error= 3.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.212266924659 IErMin= 4 ErrMin= 3.87D-03 ErrMax= 3.87D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 2.31D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: -0.174D-01 0.113D+00 0.455D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.414D+00 0.586D+00 Coeff: -0.168D-01 0.108D+00 0.454D+00 0.455D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.59D-04 MaxDP=7.60D-03 DE=-8.14D-04 OVMax= 2.00D-02 Cycle 5 Pass 1 IDiag 1: E= -232.213905398679 Delta-E= -0.001638474020 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.213905398679 IErMin= 5 ErrMin= 5.56D-04 ErrMax= 5.56D-04 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.56D-03 Coeff-Com: -0.457D-02 0.815D-02 0.983D-01 0.188D+00 0.710D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.454D-02 0.811D-02 0.977D-01 0.187D+00 0.712D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=8.96D-04 DE=-1.64D-03 OVMax= 2.51D-03 Cycle 6 Pass 1 IDiag 1: E= -232.213946163932 Delta-E= -0.000040765253 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.213946163932 IErMin= 6 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 3.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.185D-02 0.296D-01 0.591D-01 0.245D+00 0.666D+00 Coeff: -0.140D-02 0.185D-02 0.296D-01 0.591D-01 0.245D+00 0.666D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=1.58D-04 DE=-4.08D-05 OVMax= 2.76D-04 SCF Done: E(RB3LYP) = -232.213946164 A.U. after 6 cycles Convg = 0.7367D-05 -V/T = 2.0086 KE= 2.302360996802D+02 PE=-9.490906049481D+02 EE= 2.808857878811D+02 Leave Link 502 at Fri May 8 10:17:42 2009, MaxMem= 157286400 cpu: 10.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18815 -10.18751 -10.18567 -10.18109 -10.17578 Alpha occ. eigenvalues -- -10.17225 -0.85627 -0.74669 -0.73728 -0.59981 Alpha occ. eigenvalues -- -0.59569 -0.52118 -0.46201 -0.43902 -0.42573 Alpha occ. eigenvalues -- -0.41062 -0.38211 -0.34390 -0.31919 -0.24674 Alpha occ. eigenvalues -- -0.23193 Alpha virt. eigenvalues -- -0.00873 0.01044 0.10208 0.12603 0.14850 Alpha virt. eigenvalues -- 0.16546 0.17766 0.18115 0.19821 0.30003 Alpha virt. eigenvalues -- 0.31194 0.32241 0.35138 0.47311 0.53023 Alpha virt. eigenvalues -- 0.53807 0.54887 0.57323 0.58785 0.59014 Alpha virt. eigenvalues -- 0.59437 0.60856 0.62576 0.63917 0.65865 Alpha virt. eigenvalues -- 0.66897 0.68226 0.72849 0.83093 0.83834 Alpha virt. eigenvalues -- 0.85163 0.86483 0.86814 0.93537 0.93596 Alpha virt. eigenvalues -- 0.94479 0.98504 1.02847 1.03456 1.07860 Alpha virt. eigenvalues -- 1.11147 1.20983 1.21562 1.36084 1.36378 Alpha virt. eigenvalues -- 1.44068 1.53946 1.56780 1.60324 1.63329 Alpha virt. eigenvalues -- 1.65250 1.79592 1.81266 1.87393 1.94517 Alpha virt. eigenvalues -- 1.98178 2.07177 2.08217 2.13690 2.17161 Alpha virt. eigenvalues -- 2.17789 2.19551 2.35719 2.36638 2.40371 Alpha virt. eigenvalues -- 2.51099 2.56715 2.62686 2.71072 2.71425 Alpha virt. eigenvalues -- 2.73732 2.76164 2.81738 3.01642 3.38751 Alpha virt. eigenvalues -- 4.09935 4.13597 4.14306 4.31806 4.35330 Alpha virt. eigenvalues -- 4.62112 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18815 -10.18751 -10.18567 -10.18109 -10.17578 1 1 H 1S -0.00005 0.00000 0.00006 -0.00040 -0.00003 2 2S -0.00001 0.00072 0.00054 0.00108 -0.00024 3 2 H 1S -0.00007 -0.00002 -0.00041 0.00005 -0.00002 4 2S 0.00047 -0.00065 0.00099 0.00049 0.00046 5 3 C 1S 0.08762 -0.05704 0.98682 0.00078 -0.03077 6 2S 0.00397 -0.00259 0.04939 -0.00028 -0.00205 7 2PX 0.00013 -0.00006 -0.00030 0.00007 0.00025 8 2PY 0.00004 -0.00001 -0.00006 -0.00003 0.00005 9 2PZ 0.00027 -0.00008 -0.00003 0.00002 -0.00022 10 3S 0.00335 -0.00475 -0.01873 0.00362 0.00734 11 3PX -0.00131 0.00256 0.00426 -0.00204 -0.00311 12 3PY -0.00020 0.00032 0.00079 -0.00033 -0.00036 13 3PZ -0.00182 0.00134 0.00082 -0.00037 0.00131 14 4XX -0.00099 0.00068 -0.00922 -0.00003 0.00006 15 4YY -0.00098 0.00065 -0.00940 -0.00015 0.00014 16 4ZZ -0.00117 0.00075 -0.00902 -0.00002 -0.00009 17 4XY 0.00001 -0.00003 0.00006 0.00000 0.00000 18 4XZ -0.00003 0.00005 -0.00004 0.00000 0.00008 19 4YZ -0.00004 0.00004 0.00002 0.00000 0.00006 20 4 C 1S 0.89086 -0.42570 -0.10409 0.00163 0.00074 21 2S 0.04421 -0.02173 -0.00571 0.00011 0.00000 22 2PX 0.00003 0.00035 -0.00007 0.00001 0.00000 23 2PY 0.00000 -0.00004 -0.00003 -0.00005 0.00004 24 2PZ 0.00011 -0.00005 -0.00034 -0.00002 -0.00004 25 3S -0.01209 0.01408 0.00932 -0.00337 -0.00225 26 3PX 0.00069 -0.00387 -0.00118 0.00096 0.00096 27 3PY -0.00032 0.00074 0.00041 -0.00005 -0.00027 28 3PZ -0.00174 0.00273 0.00390 -0.00149 -0.00082 29 4XX -0.00845 0.00356 0.00069 0.00010 -0.00001 30 4YY -0.00862 0.00391 0.00082 0.00000 -0.00003 31 4ZZ -0.00839 0.00377 0.00058 0.00000 0.00010 32 4XY -0.00002 0.00002 -0.00006 -0.00003 0.00004 33 4XZ -0.00003 -0.00006 -0.00014 -0.00002 0.00000 34 4YZ 0.00003 -0.00002 -0.00004 0.00003 -0.00001 35 5 C 1S 0.00194 -0.00167 0.03034 0.00316 0.98512 36 2S -0.00006 -0.00019 0.00099 0.00017 0.04982 37 2PX -0.00002 0.00004 -0.00018 0.00000 -0.00010 38 2PY 0.00003 0.00000 -0.00003 -0.00005 0.00007 39 2PZ 0.00008 -0.00003 0.00028 0.00002 -0.00022 40 3S -0.00048 0.00325 0.00747 -0.00336 -0.01793 41 3PX 0.00050 -0.00109 0.00028 0.00044 0.00120 42 3PY -0.00013 0.00033 0.00040 -0.00009 -0.00081 43 3PZ 0.00020 -0.00152 -0.00375 0.00184 0.00364 44 4XX -0.00004 0.00005 -0.00064 0.00008 -0.00918 45 4YY -0.00009 -0.00002 -0.00046 -0.00002 -0.00968 46 4ZZ 0.00003 -0.00001 -0.00057 -0.00001 -0.00937 47 4XY 0.00002 -0.00004 -0.00007 -0.00002 -0.00003 48 4XZ -0.00002 -0.00001 0.00012 0.00005 -0.00003 49 4YZ 0.00002 -0.00001 0.00001 -0.00003 -0.00006 50 6 C 1S 0.42860 0.89442 0.01374 -0.04239 0.00042 51 2S 0.02096 0.04500 0.00081 -0.00264 -0.00015 52 2PX -0.00027 0.00019 0.00000 0.00017 -0.00002 53 2PY 0.00002 0.00002 -0.00004 -0.00006 0.00003 54 2PZ -0.00001 0.00023 -0.00001 -0.00031 -0.00001 55 3S -0.00125 -0.01925 -0.00456 0.00789 0.00234 56 3PX 0.00162 -0.00251 -0.00087 -0.00009 0.00059 57 3PY -0.00013 -0.00050 -0.00005 0.00038 0.00008 58 3PZ 0.00059 -0.00445 -0.00231 0.00370 0.00122 59 4XX -0.00439 -0.00813 0.00000 0.00008 0.00001 60 4YY -0.00429 -0.00850 -0.00009 0.00022 -0.00008 61 4ZZ -0.00417 -0.00822 -0.00008 0.00009 0.00000 62 4XY 0.00001 -0.00006 0.00000 0.00010 0.00000 63 4XZ 0.00000 0.00000 0.00004 0.00014 -0.00002 64 4YZ 0.00002 0.00005 0.00001 -0.00005 0.00001 65 7 H 1S -0.00042 0.00022 0.00005 -0.00005 -0.00004 66 2S 0.00139 0.00006 0.00053 -0.00025 -0.00019 67 8 C 1S 0.00020 0.00087 0.00093 0.04049 0.11796 68 2S -0.00016 0.00004 0.00004 0.00147 0.00534 69 2PX -0.00002 0.00001 -0.00003 0.00010 -0.00036 70 2PY 0.00003 0.00003 -0.00005 -0.00006 0.00003 71 2PZ 0.00003 0.00005 0.00002 0.00034 -0.00003 72 3S 0.00119 -0.00300 -0.00356 0.00745 0.00613 73 3PX 0.00035 -0.00161 -0.00098 0.00082 0.00313 74 3PY -0.00002 -0.00002 0.00011 0.00023 -0.00008 75 3PZ -0.00051 0.00092 0.00164 -0.00361 -0.00135 76 4XX 0.00001 -0.00005 0.00012 -0.00067 -0.00148 77 4YY -0.00007 0.00000 0.00000 -0.00059 -0.00135 78 4ZZ 0.00005 0.00007 -0.00001 -0.00071 -0.00140 79 4XY -0.00002 -0.00005 0.00000 0.00009 0.00003 80 4XZ 0.00001 -0.00001 -0.00002 -0.00011 -0.00006 81 4YZ 0.00001 0.00000 -0.00003 0.00005 0.00002 82 9 H 1S -0.00003 0.00005 -0.00001 -0.00005 -0.00045 83 2S -0.00001 0.00042 0.00069 -0.00029 0.00116 84 10 C 1S 0.01664 0.03858 -0.00029 0.99104 -0.00795 85 2S 0.00062 0.00150 -0.00035 0.04984 -0.00042 86 2PX -0.00010 -0.00020 -0.00007 0.00029 0.00000 87 2PY 0.00003 0.00008 -0.00001 -0.00012 0.00002 88 2PZ 0.00014 0.00021 -0.00001 0.00009 -0.00006 89 3S 0.00034 0.00687 0.00424 -0.01852 -0.00229 90 3PX -0.00007 0.00331 0.00223 -0.00382 -0.00135 91 3PY 0.00007 -0.00106 -0.00083 0.00154 0.00041 92 3PZ -0.00075 -0.00163 0.00007 -0.00050 0.00006 93 4XX -0.00019 -0.00063 -0.00004 -0.00940 0.00013 94 4YY -0.00023 -0.00051 -0.00014 -0.00953 0.00009 95 4ZZ -0.00029 -0.00071 -0.00002 -0.00910 0.00011 96 4XY 0.00001 0.00001 -0.00003 -0.00011 0.00001 97 4XZ 0.00000 0.00007 0.00000 -0.00006 0.00006 98 4YZ 0.00000 -0.00008 -0.00001 0.00001 -0.00003 99 11 H 1S -0.00020 -0.00045 -0.00007 0.00001 0.00003 100 2S 0.00107 0.00072 -0.00043 0.00056 0.00035 101 12 H 1S 0.00000 -0.00005 -0.00005 -0.00001 -0.00002 102 2S 0.00021 -0.00033 -0.00026 0.00067 0.00075 6 7 8 9 10 O O O O O Eigenvalues -- -10.17225 -0.85627 -0.74669 -0.73728 -0.59981 1 1 H 1S 0.00000 0.03478 0.00619 -0.07560 -0.07236 2 2S 0.00052 0.00395 0.00028 -0.01248 -0.02689 3 2 H 1S -0.00004 0.03095 -0.00343 0.07468 -0.06328 4 2S -0.00035 0.00407 -0.00114 0.01292 -0.02032 5 3 C 1S 0.00279 -0.08926 0.00292 -0.13152 0.06639 6 2S 0.00022 0.16882 -0.00548 0.25972 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3PY 0.00018 0.00105 0.00069 -0.00077 -0.00084 28 3PZ 0.00106 0.00633 -0.00830 0.00905 -0.01662 29 4XX 0.00001 0.00274 0.00690 -0.00601 0.00883 30 4YY -0.00006 -0.00937 -0.01079 -0.00727 0.00310 31 4ZZ 0.00000 0.00298 -0.00333 0.00832 -0.00707 32 4XY -0.00002 -0.00119 -0.00208 0.00034 -0.00060 33 4XZ 0.00002 -0.00053 -0.00100 0.00195 0.00093 34 4YZ -0.00001 0.00172 0.00167 0.00208 -0.00253 35 5 C 1S -0.11871 -0.10262 0.11309 -0.06344 -0.09743 36 2S -0.00667 0.19387 -0.22050 0.12392 0.19963 37 2PX 0.00038 -0.03443 0.06084 0.09734 -0.01977 38 2PY -0.00006 0.01320 -0.00950 0.00227 -0.01407 39 2PZ 0.00015 -0.05858 -0.00386 -0.04772 0.08693 40 3S 0.01045 0.11775 -0.16075 0.09250 0.13749 41 3PX -0.00280 -0.00297 0.00441 0.01846 0.01292 42 3PY 0.00075 0.00085 0.00040 -0.00157 -0.01050 43 3PZ -0.00321 -0.00324 -0.01301 -0.00099 0.06247 44 4XX 0.00067 0.00322 -0.00432 -0.00535 -0.00471 45 4YY 0.00098 -0.01094 0.01031 -0.00583 -0.00735 46 4ZZ 0.00088 0.00227 0.00244 0.00625 -0.00019 47 4XY 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0.10008 -0.08668 -0.05756 0.16727 -0.01399 89 3S 3.00101 0.14372 0.91454 0.44739 1.60433 90 3PX 1.33883 -0.08144 0.12032 0.04386 0.21877 91 3PY -0.50725 0.00581 -0.07217 -0.02034 -0.07652 92 3PZ 0.03123 0.08955 0.08407 -0.16826 0.02081 93 4XX -0.51708 -0.44844 -0.98012 -0.62136 -1.11021 94 4YY -0.33854 -0.43782 -1.05966 -0.61535 -1.05267 95 4ZZ 0.66848 -0.40571 -1.02643 -0.54862 -1.37049 96 4XY 0.05614 -0.01043 -0.00506 0.00559 0.03910 97 4XZ -0.13177 -0.06588 -0.02581 0.07826 0.05565 98 4YZ -0.00857 0.02888 0.01470 -0.04865 -0.00894 99 11 H 1S -0.24603 0.12479 0.10497 -0.02493 -0.05273 100 2S -0.22556 -0.20477 -0.15576 0.02905 0.12389 101 12 H 1S -0.28218 0.02317 0.03855 0.13208 -0.03071 102 2S -0.16855 -0.06271 -0.04961 -0.24452 0.07407 101 102 V V Eigenvalues -- 4.35330 4.62112 1 1 H 1S -0.00280 -0.06206 2 2S 0.01941 -0.01789 3 2 H 1S -0.01550 0.05812 4 2S 0.02117 0.02013 5 3 C 1S 0.04627 -0.21165 6 2S -0.27619 1.09072 7 2PX 0.01414 0.17693 8 2PY -0.00020 0.03603 9 2PZ -0.17576 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-0.00024 0.00003 -0.00989 -0.01115 -0.00035 101 12 H 1S 0.00000 0.00001 -0.00084 -0.00423 0.00003 102 2S -0.00006 0.00011 -0.01172 -0.01411 0.00017 91 92 93 94 95 91 3PY 0.12127 92 3PZ 0.00000 0.04791 93 4XX 0.00000 0.00000 0.00134 94 4YY 0.00000 0.00000 0.00011 0.00077 95 4ZZ 0.00000 0.00000 -0.00024 -0.00001 0.00137 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 -0.00019 -0.00281 -0.00001 0.00000 0.00012 100 2S -0.00019 -0.01134 -0.00034 0.00002 0.00086 101 12 H 1S -0.00014 -0.00232 -0.00001 0.00000 0.00014 102 2S -0.00010 -0.01183 -0.00023 0.00003 0.00064 96 97 98 99 100 96 4XY 0.00081 97 4XZ 0.00000 0.00107 98 4YZ 0.00000 0.00000 0.00082 99 11 H 1S 0.00000 -0.00001 0.00000 0.21793 100 2S -0.00001 -0.00008 -0.00001 0.10990 0.14774 101 12 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 -0.00002 0.00000 -0.00021 101 102 101 12 H 1S 0.21993 102 2S 0.11430 0.16069 Gross orbital populations: 1 1 1 H 1S 0.52716 2 2S 0.34586 3 2 H 1S 0.52456 4 2S 0.34722 5 3 C 1S 1.99186 6 2S 0.70897 7 2PX 0.73603 8 2PY 0.57187 9 2PZ 0.75841 10 3S 0.51700 11 3PX 0.26099 12 3PY 0.40862 13 3PZ 0.17472 14 4XX 0.00969 15 4YY -0.02209 16 4ZZ 0.00097 17 4XY 0.00370 18 4XZ 0.01119 19 4YZ 0.00630 20 4 C 1S 1.99185 21 2S 0.71092 22 2PX 0.75036 23 2PY 0.56874 24 2PZ 0.74791 25 3S 0.52720 26 3PX 0.19214 27 3PY 0.42941 28 3PZ 0.21429 29 4XX 0.00379 30 4YY -0.02381 31 4ZZ 0.00681 32 4XY 0.00490 33 4XZ 0.01381 34 4YZ 0.00370 35 5 C 1S 1.99186 36 2S 0.71353 37 2PX 0.78419 38 2PY 0.57808 39 2PZ 0.75528 40 3S 0.48416 41 3PX 0.17089 42 3PY 0.41103 43 3PZ 0.21670 44 4XX 0.00038 45 4YY -0.02336 46 4ZZ 0.01079 47 4XY 0.00693 48 4XZ 0.01319 49 4YZ 0.00332 50 6 C 1S 1.99185 51 2S 0.71111 52 2PX 0.74819 53 2PY 0.57561 54 2PZ 0.75359 55 3S 0.52084 56 3PX 0.18713 57 3PY 0.41896 58 3PZ 0.22116 59 4XX 0.00045 60 4YY -0.02324 61 4ZZ 0.01152 62 4XY 0.00550 63 4XZ 0.01254 64 4YZ 0.00309 65 7 H 1S 0.53696 66 2S 0.32833 67 8 C 1S 1.99187 68 2S 0.71382 69 2PX 0.77693 70 2PY 0.58542 71 2PZ 0.76546 72 3S 0.47496 73 3PX 0.18952 74 3PY 0.40761 75 3PZ 0.20134 76 4XX 0.00351 77 4YY -0.02348 78 4ZZ 0.00585 79 4XY 0.00579 80 4XZ 0.01556 81 4YZ 0.00410 82 9 H 1S 0.53904 83 2S 0.33128 84 10 C 1S 1.99186 85 2S 0.70973 86 2PX 0.72002 87 2PY 0.59466 88 2PZ 0.77406 89 3S 0.50134 90 3PX 0.28781 91 3PY 0.37244 92 3PZ 0.16763 93 4XX 0.00421 94 4YY -0.01775 95 4ZZ 0.00084 96 4XY 0.00577 97 4XZ 0.01027 98 4YZ 0.00743 99 11 H 1S 0.53652 100 2S 0.32705 101 12 H 1S 0.53995 102 2S 0.33200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.606387 0.000029 0.000957 0.004281 0.006231 -0.041601 2 H 0.000029 0.600425 0.355238 -0.040374 -0.043702 0.004099 3 C 0.000957 0.355238 4.899268 0.542445 0.553374 -0.036765 4 C 0.004281 -0.040374 0.542445 4.880084 -0.030517 0.538952 5 C 0.006231 -0.043702 0.553374 -0.030517 4.817268 -0.040122 6 C -0.041601 0.004099 -0.036765 0.538952 -0.040122 4.873148 7 H -0.000181 -0.004244 -0.041847 0.362449 0.003879 -0.042559 8 C -0.045515 0.005337 -0.039973 -0.042660 0.577142 -0.032072 9 H -0.000293 -0.005507 -0.047837 0.004494 0.361649 0.000569 10 C 0.354475 0.000897 -0.057786 -0.035736 -0.041545 0.546295 11 H -0.004081 -0.000154 0.004504 -0.042023 0.000742 0.363274 12 H -0.007669 -0.000272 0.006647 0.000629 -0.047434 0.005057 7 8 9 10 11 12 1 H -0.000181 -0.045515 -0.000293 0.354475 -0.004081 -0.007669 2 H -0.004244 0.005337 -0.005507 0.000897 -0.000154 -0.000272 3 C -0.041847 -0.039973 -0.047837 -0.057786 0.004504 0.006647 4 C 0.362449 -0.042660 0.004494 -0.035736 -0.042023 0.000629 5 C 0.003879 0.577142 0.361649 -0.041545 0.000742 -0.047434 6 C -0.042559 -0.032072 0.000569 0.546295 0.363274 0.005057 7 H 0.587652 0.000836 -0.000196 0.004669 -0.005188 0.000019 8 C 0.000836 4.813296 -0.045656 0.561292 0.003965 0.362277 9 H -0.000196 -0.045656 0.604521 0.006952 0.000020 -0.008391 10 C 0.004669 0.561292 0.006952 4.881440 -0.042736 -0.047910 11 H -0.005188 0.003965 0.000020 -0.042736 0.585460 -0.000218 12 H 0.000019 0.362277 -0.008391 -0.047910 -0.000218 0.609221 Mulliken atomic charges: 1 1 H 0.126980 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 H 0.128227 23 H 0.000000 24 H 0.000000 25 C -0.138225 26 C -0.142024 27 C -0.116965 28 C -0.138275 29 H 0.134710 30 C -0.118270 31 H 0.129674 32 C -0.130309 33 H 0.136433 34 H 0.128044 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.009998 26 C -0.007315 27 C 0.012709 28 C -0.001842 29 H 0.000000 30 C 0.009774 31 H 0.000000 32 C -0.003329 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 713.6943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0054 Y= 0.1401 Z= 0.0663 Tot= 0.1551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3955 YY= -38.0970 ZZ= -31.2902 XY= -0.5337 XZ= -0.1667 YZ= 0.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5321 YY= -4.1694 ZZ= 2.6374 XY= -0.5337 XZ= -0.1667 YZ= 0.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7632 YYY= 148.6908 ZZZ= -3.7614 XYY= 11.4600 XXY= 45.5725 XXZ= -0.4461 XZZ= 8.8463 YZZ= 38.1629 YYZ= -1.1862 XYZ= 0.6419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.5846 YYYY= -435.2119 ZZZZ= -265.0451 XXXY= -31.2133 XXXZ= -1.4932 YYYX= -31.1831 YYYZ= 5.0124 ZZZX= 1.7354 ZZZY= 5.1041 XXYY= -121.6555 XXZZ= -88.6024 YYZZ= -105.7336 XXYZ= 1.5490 YYXZ= -0.9314 ZZXY= -7.9946 N-N= 2.057547712230D+02 E-N=-9.490903158591D+02 KE= 2.302360996802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188151 15.876124 2 O -10.187509 15.883620 3 O -10.185670 15.881427 4 O -10.181092 15.878848 5 O -10.175783 15.875233 6 O -10.172254 15.877773 7 O -0.856269 1.506596 8 O -0.746695 1.621974 9 O -0.737276 1.617326 10 O -0.599805 1.468947 11 O -0.595688 1.469528 12 O -0.521180 0.952325 13 O -0.462007 1.292889 14 O -0.439016 1.425922 15 O -0.425731 1.246727 16 O -0.410622 1.214745 17 O -0.382113 1.066873 18 O -0.343903 1.406064 19 O -0.319187 1.253953 20 O -0.246745 1.138055 21 O -0.231930 1.163099 22 V -0.008727 1.323930 23 V 0.010445 1.367672 24 V 0.102077 0.932788 25 V 0.126027 1.288621 26 V 0.148504 0.946853 27 V 0.165457 1.230404 28 V 0.177664 1.195956 29 V 0.181147 1.146039 30 V 0.198209 1.121858 31 V 0.300035 1.486203 32 V 0.311939 1.460604 33 V 0.322412 1.470047 34 V 0.351382 1.573871 35 V 0.473114 1.453343 36 V 0.530230 1.983149 37 V 0.538066 1.789503 38 V 0.548871 2.671373 39 V 0.573226 1.821698 40 V 0.587851 1.688336 41 V 0.590142 1.975562 42 V 0.594370 2.028972 43 V 0.608559 2.248588 44 V 0.625757 2.572323 45 V 0.639167 2.087952 46 V 0.658648 2.116951 47 V 0.668973 2.154945 48 V 0.682260 2.221561 49 V 0.728490 2.254073 50 V 0.830933 2.683254 51 V 0.838337 2.728752 52 V 0.851628 2.723349 53 V 0.864832 2.588588 54 V 0.868135 2.640607 55 V 0.935374 2.700075 56 V 0.935959 2.576082 57 V 0.944788 2.574466 58 V 0.985043 2.604147 59 V 1.028473 2.289573 60 V 1.034556 2.096101 61 V 1.078597 2.173926 62 V 1.111468 2.204427 63 V 1.209832 2.435698 64 V 1.215620 2.292717 65 V 1.360843 2.491003 66 V 1.363781 2.465259 67 V 1.440680 2.579875 68 V 1.539462 2.727036 69 V 1.567796 2.730490 70 V 1.603240 2.768176 71 V 1.633291 2.840511 72 V 1.652501 2.735085 73 V 1.795921 3.004385 74 V 1.812656 3.168011 75 V 1.873928 3.212974 76 V 1.945169 3.411468 77 V 1.981776 3.518099 78 V 2.071766 3.623068 79 V 2.082174 3.604675 80 V 2.136902 3.483283 81 V 2.171606 3.525899 82 V 2.177890 3.426677 83 V 2.195509 3.450258 84 V 2.357195 3.654407 85 V 2.366383 3.666974 86 V 2.403713 3.698746 87 V 2.510991 4.052280 88 V 2.567149 4.156416 89 V 2.626857 4.032223 90 V 2.710716 4.241514 91 V 2.714249 4.453044 92 V 2.737319 4.558557 93 V 2.761642 4.626186 94 V 2.817380 4.413692 95 V 3.016421 5.008370 96 V 3.387514 5.184966 97 V 4.099354 10.188724 98 V 4.135974 10.247945 99 V 4.143056 10.251421 100 V 4.318057 10.086839 101 V 4.353300 10.176462 102 V 4.621118 10.234789 Total kinetic energy from orbitals= 2.302360996802D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.705166618 ECS= 2.402082879 EG= 0.201309819 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.308559315 EAtT= 31.284421835 There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.5929811500 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.252237776362080 DIIS: error= 3.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.252237776362080 IErMin= 1 ErrMin= 3.76D-02 ErrMax= 3.76D-02 EMaxC= 1.00D-01 BMatC= 7.52D-02 BMatP= 7.52D-02 IDIUse=3 WtCom= 6.24D-01 WtEn= 3.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.20D-02 MaxDP=8.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.804902371775711E-01 Delta-E= -0.171747539185 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.804902371775711E-01 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 5.36D-03 BMatP= 7.52D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.347D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D+00 0.131D+01 RMSDP=4.49D-03 MaxDP=3.24D-02 DE=-1.72D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.659678377929254E-01 Delta-E= -0.014522399385 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.659678377929254E-01 IErMin= 3 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 5.36D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: 0.114D+00-0.503D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D+00-0.499D+00 0.139D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=2.59D-03 DE=-1.45D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.657749067048741E-01 Delta-E= -0.000192931088 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.657749067048741E-01 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 4.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.370D-01 0.168D+00-0.542D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.369D-01 0.168D+00-0.541D+00 0.141D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=3.82D-04 DE=-1.93D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.657692363901106E-01 Delta-E= -0.000005670315 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.657692363901106E-01 IErMin= 5 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-02-0.204D-01 0.720D-01-0.341D+00 0.128D+01 Coeff: 0.441D-02-0.204D-01 0.720D-01-0.341D+00 0.128D+01 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=1.19D-04 DE=-5.67D-06 OVMax= 0.00D+00 Cycle 6 Pass 2 IDiag 1: RMSDP=2.81D-05 MaxDP=1.19D-04 DE=-5.67D-06 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.657692363901E-01 A.U. after 6 cycles Convg = 0.2807D-04 -V/T = 1.0013 KE=-4.965049084163D+01 PE=-1.705087149728D+02 EE= 9.963199390080D+01 Leave Link 502 at Fri May 8 10:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46700 -1.17082 -1.15074 -0.85327 -0.84786 Alpha occ. eigenvalues -- -0.66117 -0.60122 -0.56728 -0.52941 -0.51665 Alpha occ. eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35827 -0.34579 Alpha virt. eigenvalues -- 0.01449 0.02262 0.09934 0.15109 0.15228 Alpha virt. eigenvalues -- 0.15610 0.16030 0.17023 0.17667 0.18742 Alpha virt. eigenvalues -- 0.19220 0.20399 0.20836 0.21219 0.22613 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46700 -1.17082 -1.15074 -0.85327 -0.84786 1 1 H 1S 0.09911 0.01393 -0.18289 -0.16324 -0.14115 2 2 H 1S 0.09025 -0.00697 0.18323 -0.15286 -0.16058 3 3 C 1S 0.36299 -0.00595 0.50837 -0.28634 -0.27494 4 1PX -0.12079 0.02781 -0.02212 -0.10409 -0.03819 5 1PY -0.01320 0.00033 -0.01755 -0.01708 -0.01477 6 1PZ -0.00354 -0.20476 -0.00782 0.21001 -0.25445 7 4 C 1S 0.34032 0.43736 0.28604 -0.11002 0.39618 8 1PX -0.07159 -0.10678 0.11949 -0.26212 0.01961 9 1PY 0.01623 0.01196 0.00416 -0.01790 -0.02422 10 1PZ 0.09017 -0.04711 0.11472 -0.17775 -0.14836 11 5 C 1S 0.40162 -0.42528 0.24040 0.36023 -0.09647 12 1PX -0.05857 0.09855 0.17898 -0.05343 -0.31815 13 1PY 0.02270 -0.01465 0.00206 -0.02691 -0.01453 14 1PZ -0.11066 -0.02431 -0.07872 0.15023 0.09849 15 6 C 1S 0.34801 0.47760 -0.20000 0.39218 -0.10848 16 1PX 0.04104 0.09172 0.16053 0.01441 0.29828 17 1PY 0.01083 0.00095 -0.03085 -0.02549 -0.06625 18 1PZ 0.11174 -0.00076 -0.07939 -0.14088 -0.10136 19 7 H 1S 0.08725 0.16001 0.10806 -0.06092 0.24129 20 8 C 1S 0.41646 -0.39035 -0.27904 -0.08717 0.35339 21 1PX 0.08418 -0.10498 0.14502 0.26804 -0.00662 22 1PY 0.00602 0.01059 -0.03314 -0.07723 -0.02836 23 1PZ -0.09347 -0.07468 0.11909 0.18965 0.15761 24 9 H 1S 0.10581 -0.16073 0.09142 0.21970 -0.05294 25 10 C 1S 0.38659 0.06956 -0.49193 -0.26318 -0.27654 26 1PX 0.11419 0.03587 -0.00551 0.10208 0.03718 27 1PY -0.03669 -0.00684 0.01874 -0.03726 -0.02388 28 1PZ 0.03166 -0.21182 -0.03108 -0.23920 0.23460 29 11 H 1S 0.08897 0.17372 -0.07570 0.23575 -0.06007 30 12 H 1S 0.11137 -0.14945 -0.10990 -0.04891 0.21870 6 7 8 9 10 O O O O O Eigenvalues -- -0.66117 -0.60122 -0.56728 -0.52941 -0.51665 1 1 H 1S -0.24013 0.25375 -0.00290 -0.06420 -0.34061 2 2 H 1S -0.23574 -0.25435 -0.00681 0.03648 0.31590 3 3 C 1S -0.06181 -0.23739 -0.00782 0.00451 -0.04941 4 1PX -0.31791 -0.17602 -0.08145 0.05677 0.42191 5 1PY -0.03380 -0.09631 -0.00034 -0.01193 0.06653 6 1PZ -0.06147 0.00329 0.40756 -0.05590 0.10144 7 4 C 1S -0.04147 0.21676 -0.00770 0.03340 -0.03165 8 1PX -0.19783 0.10365 -0.30073 -0.32958 0.11678 9 1PY 0.02461 -0.05169 -0.05077 0.04752 -0.05961 10 1PZ 0.23606 -0.16983 -0.27089 0.21627 -0.27600 11 5 C 1S -0.03869 0.23157 0.00520 -0.04828 -0.02585 12 1PX -0.14975 0.10645 0.34021 0.22996 -0.01779 13 1PY 0.02963 -0.06761 0.05988 -0.10376 -0.04922 14 1PZ -0.30820 0.19185 -0.18960 0.32251 0.18134 15 6 C 1S -0.04984 -0.21626 0.00965 0.04842 0.01273 16 1PX 0.13023 0.09410 0.34615 0.25736 -0.05711 17 1PY 0.00186 0.05823 -0.11082 0.00412 -0.04734 18 1PZ 0.28908 0.20145 -0.20876 0.34278 0.20635 19 7 H 1S -0.22046 0.25726 0.01534 -0.27512 0.21467 20 8 C 1S -0.03104 -0.23337 0.01192 -0.02797 0.04505 21 1PX 0.24008 0.12107 -0.25210 -0.32881 0.05975 22 1PY -0.01573 0.04325 0.12000 -0.04315 -0.06431 23 1PZ -0.25406 -0.15441 -0.26632 0.19409 -0.26967 24 9 H 1S -0.24076 0.28018 -0.04269 0.28139 0.11966 25 10 C 1S -0.05559 0.23682 -0.03126 -0.00505 0.05157 26 1PX 0.32031 -0.14436 -0.03203 0.06955 0.38818 27 1PY -0.09884 0.13750 0.01004 -0.06008 -0.26261 28 1PZ 0.02396 -0.02823 0.41633 -0.05649 0.05153 29 11 H 1S -0.22891 -0.27402 0.04704 -0.29535 -0.11902 30 12 H 1S -0.24200 -0.26057 -0.02962 0.26643 -0.16775 11 12 13 14 15 O O O O O Eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35827 -0.34579 1 1 H 1S 0.07337 0.00087 -0.30824 -0.00561 0.05060 2 2 H 1S 0.18056 -0.00972 -0.29502 -0.00329 -0.04231 3 3 C 1S -0.01006 0.00452 -0.01867 0.00351 -0.01411 4 1PX 0.13325 -0.07487 -0.31356 -0.01652 -0.16832 5 1PY 0.39991 -0.01597 0.08227 0.03202 0.55906 6 1PZ 0.02696 0.35268 -0.04845 0.01904 -0.02228 7 4 C 1S -0.00625 0.00766 0.00381 -0.01875 0.04170 8 1PX -0.12743 0.03174 0.30548 0.02426 0.00022 9 1PY 0.33331 -0.07233 0.16060 0.51619 0.28161 10 1PZ -0.10053 -0.31350 0.04314 -0.10222 -0.02968 11 5 C 1S -0.01784 -0.01498 0.00455 0.01673 0.03959 12 1PX -0.12732 0.06629 0.31411 0.00492 0.00368 13 1PY 0.38428 0.06344 0.18910 -0.45613 0.28568 14 1PZ 0.08511 -0.33372 0.06908 -0.10788 0.04456 15 6 C 1S 0.00707 -0.01069 0.00481 -0.01918 -0.03668 16 1PX 0.19442 -0.04578 -0.27752 0.08297 -0.03763 17 1PY 0.31998 0.06532 0.19766 0.50396 -0.27498 18 1PZ 0.03116 0.30684 -0.03873 -0.11693 0.03332 19 7 H 1S -0.04501 0.26097 0.13614 0.00609 0.01773 20 8 C 1S -0.00051 0.01529 0.01383 0.01871 -0.04326 21 1PX 0.18744 -0.06494 -0.27451 -0.07406 -0.03613 22 1PY 0.35641 -0.08179 0.25048 -0.45446 -0.26485 23 1PZ 0.08115 0.32734 -0.02510 -0.10790 -0.03973 24 9 H 1S -0.04069 -0.28836 0.14477 -0.00379 0.02680 25 10 C 1S 0.00038 0.00037 -0.02263 -0.00386 0.01546 26 1PX 0.08546 0.00960 0.33311 0.00841 -0.28087 27 1PY 0.37177 -0.01904 0.00303 0.02313 -0.50029 28 1PZ -0.02146 -0.35000 0.03306 0.02500 -0.01966 29 11 H 1S -0.10590 -0.25863 0.13437 0.01565 -0.02406 30 12 H 1S -0.06128 0.29159 0.15269 0.00044 -0.03405 16 17 18 19 20 V V V V V Eigenvalues -- 0.01449 0.02262 0.09934 0.15109 0.15228 1 1 H 1S 0.04887 0.00560 -0.16259 -0.23324 -0.20263 2 2 H 1S 0.04322 -0.00340 0.14888 0.35730 0.15930 3 3 C 1S -0.00987 -0.00054 -0.02135 -0.30816 -0.15163 4 1PX -0.14685 0.02679 -0.17063 -0.12800 0.01507 5 1PY 0.55762 -0.08211 0.33475 -0.07780 -0.04511 6 1PZ -0.01742 -0.00824 -0.03246 0.20765 -0.21840 7 4 C 1S -0.03073 -0.02002 0.02257 0.30793 0.19146 8 1PX 0.00785 0.03003 -0.12860 -0.09562 0.01320 9 1PY -0.23027 0.53991 -0.34830 0.08745 -0.00343 10 1PZ 0.02838 -0.09658 0.01255 0.18795 -0.25846 11 5 C 1S -0.02442 0.02072 0.01540 0.17819 0.06863 12 1PX 0.00563 -0.00723 -0.11830 -0.00245 0.03222 13 1PY -0.32508 -0.43260 -0.40019 0.01185 0.08877 14 1PZ -0.05325 -0.09622 -0.08496 0.15608 -0.26822 15 6 C 1S -0.02026 0.02736 -0.01939 -0.29947 -0.17769 16 1PX -0.06077 -0.07182 -0.05881 -0.11177 -0.00953 17 1PY -0.31967 -0.47624 0.36252 -0.00609 -0.09128 18 1PZ 0.04945 0.10078 -0.06526 0.17109 -0.26579 19 7 H 1S 0.06158 0.01406 0.03161 -0.05546 -0.37489 20 8 C 1S -0.03001 -0.01579 -0.00846 -0.11921 -0.12734 21 1PX -0.04367 0.06853 -0.05115 -0.06929 0.08948 22 1PY -0.21535 0.48214 0.42911 -0.05786 0.00792 23 1PZ -0.03109 0.10163 0.03391 0.12236 -0.28423 24 9 H 1S 0.05686 -0.02218 0.05494 -0.29867 0.18774 25 10 C 1S -0.01190 -0.00590 0.02333 0.18782 0.17395 26 1PX 0.25506 -0.01601 -0.24696 -0.05292 -0.02420 27 1PY 0.50966 -0.03293 -0.29885 0.08017 0.06101 28 1PZ 0.01944 0.01204 -0.03442 0.08394 -0.29321 29 11 H 1S 0.05385 -0.02026 -0.05313 0.37464 -0.09558 30 12 H 1S 0.06869 0.01422 -0.04735 -0.03494 0.38758 21 22 23 24 25 V V V V V Eigenvalues -- 0.15610 0.16030 0.17023 0.17667 0.18742 1 1 H 1S 0.28717 0.41631 -0.18853 0.11487 -0.26092 2 2 H 1S -0.23132 0.39618 -0.18683 -0.13073 -0.26150 3 3 C 1S -0.08064 -0.21421 0.34627 0.05131 -0.11117 4 1PX 0.27559 -0.22319 -0.07434 0.05976 0.41639 5 1PY 0.19625 -0.11875 -0.03951 0.03440 0.08769 6 1PZ 0.04060 -0.04766 0.00534 0.26479 0.06328 7 4 C 1S 0.09068 -0.11677 -0.21387 0.32637 -0.00653 8 1PX 0.25879 -0.07689 -0.23304 -0.09583 -0.10254 9 1PY -0.12363 0.05168 0.01297 0.00123 0.03850 10 1PZ 0.05918 0.15583 -0.10032 -0.07192 0.33193 11 5 C 1S 0.12115 -0.12526 -0.22360 -0.37528 0.05834 12 1PX 0.25418 -0.03074 -0.20273 0.11838 0.06226 13 1PY -0.14482 0.07161 0.00064 -0.02812 0.02482 14 1PZ 0.03639 -0.19376 0.08512 -0.08701 -0.21260 15 6 C 1S -0.08515 -0.04420 -0.31491 -0.26240 0.04256 16 1PX 0.26669 0.01181 0.23842 -0.16978 -0.02550 17 1PY 0.09836 0.06583 -0.02663 0.02600 0.02980 18 1PZ 0.05111 0.15700 -0.01090 0.09023 0.23871 19 7 H 1S -0.20919 0.26415 0.22971 -0.24209 0.26816 20 8 C 1S -0.11740 -0.08278 -0.19697 0.39209 0.03183 21 1PX 0.27511 0.09508 0.17308 0.09608 0.07896 22 1PY 0.09470 0.04497 -0.02148 0.01113 0.02092 23 1PZ 0.03281 -0.16400 0.12811 0.04871 -0.29034 24 9 H 1S -0.24930 0.29445 0.16783 0.30782 0.10332 25 10 C 1S 0.03387 -0.26017 0.36167 -0.12677 -0.11177 26 1PX 0.23913 0.17697 0.07121 0.03216 -0.39138 27 1PY -0.26877 -0.16015 -0.06035 -0.01689 0.16969 28 1PZ 0.04782 0.03107 -0.03354 -0.22017 -0.03428 29 11 H 1S 0.23396 0.18338 0.32235 0.21137 0.13878 30 12 H 1S 0.24933 0.24542 0.16111 -0.26882 0.20248 26 27 28 29 30 V V V V V Eigenvalues -- 0.19220 0.20399 0.20836 0.21219 0.22613 1 1 H 1S 0.06704 -0.15535 0.00210 -0.15798 -0.11950 2 2 H 1S -0.01156 0.16376 -0.08321 0.09812 0.12114 3 3 C 1S 0.05230 -0.18520 0.08531 -0.12171 0.15456 4 1PX -0.05393 -0.12335 -0.04289 -0.01554 -0.32436 5 1PY -0.00513 0.00275 -0.00353 0.00610 -0.05033 6 1PZ 0.11910 0.26739 0.50791 -0.14796 -0.04102 7 4 C 1S 0.08755 -0.09223 0.22424 0.00057 -0.12240 8 1PX -0.34650 0.37275 0.22183 -0.00468 0.21078 9 1PY 0.04878 0.03614 0.01361 -0.01829 -0.04260 10 1PZ 0.17406 0.37776 0.08727 -0.02985 -0.27070 11 5 C 1S -0.11452 -0.18186 -0.17749 -0.18361 -0.16332 12 1PX 0.21698 0.08780 -0.43217 0.35871 0.13727 13 1PY -0.07707 -0.02792 -0.00879 0.02635 -0.05474 14 1PZ 0.35477 -0.00858 0.07542 -0.21689 0.33746 15 6 C 1S -0.08089 0.08915 0.18184 0.15196 0.13777 16 1PX -0.29767 0.45223 -0.14796 -0.14971 0.12127 17 1PY -0.01365 -0.10737 0.02682 0.04888 0.02750 18 1PZ -0.34557 -0.26412 -0.00237 0.03332 0.33511 19 7 H 1S 0.22176 0.10664 -0.19378 -0.01617 -0.15355 20 8 C 1S 0.08951 0.17845 -0.30168 -0.01969 0.16041 21 1PX 0.32376 0.08491 0.05441 0.43956 0.24406 22 1PY 0.00045 0.00727 -0.00073 -0.13366 0.00519 23 1PZ -0.18945 0.05196 -0.06946 0.39363 -0.27527 24 9 H 1S -0.25229 0.09550 0.17340 0.16515 -0.14661 25 10 C 1S -0.00805 0.19339 -0.01382 0.18460 -0.16787 26 1PX 0.07495 -0.04156 -0.02306 -0.10104 -0.31778 27 1PY -0.03092 0.00089 0.00360 0.01647 0.11571 28 1PZ -0.09386 -0.27906 0.28850 0.46508 -0.01810 29 11 H 1S -0.28960 -0.10690 -0.15965 -0.11495 0.15192 30 12 H 1S 0.21792 -0.10229 0.25115 -0.00633 0.14816 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.87044 2 2 H 1S 0.01431 0.86777 3 3 C 1S 0.00784 0.55532 1.22239 4 1PX -0.00531 0.77397 0.06604 0.99669 5 1PY 0.00127 0.15590 0.00688 -0.01298 0.99301 6 1PZ -0.00141 0.13187 0.00593 0.00795 -0.00272 7 4 C 1S 0.04751 -0.04968 0.28235 -0.16813 -0.02982 8 1PX -0.07592 -0.02649 0.16716 0.02738 -0.02785 9 1PY -0.01606 -0.00149 0.05037 -0.14485 0.64328 10 1PZ -0.00697 -0.07133 0.44865 -0.22919 -0.12396 11 5 C 1S 0.04771 -0.04442 0.28373 -0.30324 -0.04076 12 1PX -0.07240 -0.04344 0.30167 -0.18170 -0.05975 13 1PY -0.01186 0.00368 0.04809 -0.16457 0.63423 14 1PZ -0.01409 0.05576 -0.37463 0.35691 0.13109 15 6 C 1S -0.04816 0.04593 -0.01298 0.01392 -0.00194 16 1PX 0.04693 0.07095 -0.03089 0.01364 0.01767 17 1PY -0.00677 -0.02128 0.00416 -0.00648 -0.00287 18 1PZ -0.06053 0.01226 -0.00675 -0.01483 0.00724 19 7 H 1S -0.02891 -0.02053 -0.04759 0.03169 -0.01230 20 8 C 1S -0.04141 0.04602 -0.01038 0.01882 -0.00100 21 1PX 0.01799 0.06685 -0.02576 0.01743 0.02176 22 1PY 0.00103 -0.03057 0.00289 -0.01077 -0.00674 23 1PZ 0.05854 0.00678 -0.00127 0.02069 -0.00732 24 9 H 1S -0.02627 -0.02438 -0.04489 0.04674 -0.01029 25 10 C 1S 0.55070 0.00839 -0.02739 0.01732 0.00302 26 1PX -0.73975 0.00596 -0.01640 0.04510 -0.14186 27 1PY 0.31015 0.00064 0.00566 0.06930 -0.31049 28 1PZ -0.05890 0.00193 -0.00301 0.00952 -0.00783 29 11 H 1S -0.02167 -0.02751 0.04590 -0.01877 -0.02665 30 12 H 1S -0.02951 -0.02787 0.05085 -0.04206 -0.03732 6 7 8 9 10 6 1PZ 0.92494 7 4 C 1S -0.44160 1.22213 8 1PX -0.25045 0.03953 0.94725 9 1PY -0.10393 -0.00800 0.00314 1.00174 10 1PZ -0.54671 -0.05162 -0.03366 -0.00361 0.95918 11 5 C 1S 0.36553 -0.01220 -0.00869 0.00006 -0.03052 12 1PX 0.37330 -0.01666 -0.00458 0.00390 -0.03736 13 1PY 0.06527 0.00027 0.00867 -0.00182 -0.01781 14 1PZ -0.33331 0.02720 0.02696 0.01924 0.03060 15 6 C 1S 0.02803 0.27807 -0.46981 0.00162 -0.06496 16 1PX 0.05021 0.46715 -0.62416 0.09424 -0.12227 17 1PY -0.00160 -0.06958 0.13356 0.64834 -0.08238 18 1PZ 0.00826 0.06824 -0.10751 -0.10252 0.11761 19 7 H 1S 0.06729 0.57021 0.49490 -0.10045 -0.60688 20 8 C 1S -0.01886 -0.02589 0.01274 -0.00194 -0.01437 21 1PX -0.03956 -0.01075 -0.00654 -0.07195 -0.00474 22 1PY 0.00169 -0.00053 0.01960 -0.29802 0.06792 23 1PZ 0.00091 0.01515 -0.01816 -0.07225 0.01360 24 9 H 1S -0.04863 0.04631 0.02559 0.04332 0.06342 25 10 C 1S 0.00224 -0.01324 0.03055 -0.00008 0.00312 26 1PX 0.00502 -0.01776 0.01267 0.00641 0.02254 27 1PY 0.00344 0.00180 -0.02357 0.00045 0.00125 28 1PZ -0.02926 0.02192 -0.04394 0.00489 -0.00090 29 11 H 1S -0.06692 -0.04720 0.07190 0.01188 0.00706 30 12 H 1S 0.05947 0.00578 -0.00390 0.00093 0.00418 11 12 13 14 15 11 5 C 1S 1.19918 12 1PX 0.02709 0.94251 13 1PY -0.01185 0.00578 1.00203 14 1PZ 0.06089 0.02403 0.00580 0.98591 15 6 C 1S -0.02435 0.00551 0.00160 0.01752 1.21708 16 1PX -0.00812 -0.01303 -0.07948 -0.00182 -0.02435 17 1PY -0.00128 0.02706 -0.30149 -0.06464 -0.00728 18 1PZ -0.01665 0.00997 0.06268 0.02307 -0.06569 19 7 H 1S 0.04396 0.04182 0.04051 -0.04846 -0.04641 20 8 C 1S 0.29310 -0.47718 0.02111 -0.07875 -0.01148 21 1PX 0.47197 -0.60387 0.10220 -0.10340 0.00738 22 1PY -0.08445 0.14317 0.64922 0.12853 -0.00144 23 1PZ 0.07281 -0.11522 0.11399 0.13095 0.03039 24 9 H 1S 0.56215 0.28997 -0.12217 0.73133 0.00480 25 10 C 1S -0.00907 0.02388 -0.00327 0.00629 0.28799 26 1PX -0.01609 0.01366 0.00429 -0.01587 0.25894 27 1PY 0.00242 -0.02249 -0.00611 -0.00768 -0.08403 28 1PZ -0.02391 0.04192 -0.00712 0.00867 -0.38470 29 11 H 1S 0.00609 -0.00255 -0.00158 -0.00513 0.57319 30 12 H 1S -0.04086 0.05952 0.01162 0.01266 0.04755 16 17 18 19 20 16 1PX 0.93079 17 1PY 0.00620 0.99871 18 1PZ 0.02417 -0.00945 0.97626 19 7 H 1S -0.06841 0.02531 -0.01333 0.86526 20 8 C 1S 0.01508 -0.00152 -0.02561 0.00780 1.19437 21 1PX -0.00567 -0.00943 0.02186 0.00417 -0.04333 22 1PY -0.00352 -0.00197 -0.02255 0.00049 -0.00110 23 1PZ -0.03195 0.02503 0.02927 -0.00569 0.04728 24 9 H 1S 0.00252 -0.00068 0.00397 -0.02649 -0.04215 25 10 C 1S -0.27517 0.09725 0.39270 0.04684 0.28767 26 1PX -0.06516 0.29863 0.30306 0.02577 0.19051 27 1PY 0.17870 0.57597 -0.17884 -0.03661 -0.08089 28 1PZ 0.35200 -0.12788 -0.38248 -0.05787 0.43888 29 11 H 1S -0.31891 -0.05091 -0.71759 -0.01968 0.04477 30 12 H 1S -0.03342 0.05423 0.05383 0.01054 0.55596 21 22 23 24 25 21 1PX 0.96011 22 1PY 0.00443 1.00734 23 1PZ -0.03035 0.01066 0.97322 24 9 H 1S -0.05910 0.02271 -0.00808 0.86950 25 10 C 1S -0.16176 0.08780 -0.44380 0.04885 1.21125 26 1PX 0.06693 0.26580 -0.23712 0.02103 -0.06199 27 1PY 0.14284 0.57527 0.19390 -0.03424 0.01855 28 1PZ -0.23551 0.16278 -0.51152 0.06874 -0.01700 29 11 H 1S -0.01671 0.04500 -0.05942 0.01232 -0.04722 30 12 H 1S -0.51276 -0.02010 0.61473 -0.03109 -0.04422 26 27 28 29 30 26 1PX 1.00692 27 1PY 0.01226 0.98893 28 1PZ 0.01307 0.00001 0.92941 29 11 H 1S -0.04653 -0.00088 0.05674 0.86217 30 12 H 1S -0.03289 -0.00702 -0.05576 -0.02661 0.87353 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.87044 2 2 H 1S 0.00000 0.86777 3 3 C 1S 0.00000 0.00000 1.22239 4 1PX 0.00000 0.00000 0.00000 0.99669 5 1PY 0.00000 0.00000 0.00000 0.00000 0.99301 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 0.92494 7 4 C 1S 0.00000 1.22213 8 1PX 0.00000 0.00000 0.94725 9 1PY 0.00000 0.00000 0.00000 1.00174 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.95918 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 1.19918 12 1PX 0.00000 0.94251 13 1PY 0.00000 0.00000 1.00203 14 1PZ 0.00000 0.00000 0.00000 0.98591 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21708 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 0.93079 17 1PY 0.00000 0.99871 18 1PZ 0.00000 0.00000 0.97626 19 7 H 1S 0.00000 0.00000 0.00000 0.86526 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.19437 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 0.96011 22 1PY 0.00000 1.00734 23 1PZ 0.00000 0.00000 0.97322 24 9 H 1S 0.00000 0.00000 0.00000 0.86950 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21125 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 1.00692 27 1PY 0.00000 0.98893 28 1PZ 0.00000 0.00000 0.92941 29 11 H 1S 0.00000 0.00000 0.00000 0.86217 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87353 Gross orbital populations: 1 1 1 H 1S 0.87044 2 2 H 1S 0.86777 3 3 C 1S 1.22239 4 1PX 0.99669 5 1PY 0.99301 6 1PZ 0.92494 7 4 C 1S 1.22213 8 1PX 0.94725 9 1PY 1.00174 10 1PZ 0.95918 11 5 C 1S 1.19918 12 1PX 0.94251 13 1PY 1.00203 14 1PZ 0.98591 15 6 C 1S 1.21708 16 1PX 0.93079 17 1PY 0.99871 18 1PZ 0.97626 19 7 H 1S 0.86526 20 8 C 1S 1.19437 21 1PX 0.96011 22 1PY 1.00734 23 1PZ 0.97322 24 9 H 1S 0.86950 25 10 C 1S 1.21125 26 1PX 1.00692 27 1PY 0.98893 28 1PZ 0.92941 29 11 H 1S 0.86217 30 12 H 1S 0.87353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122831 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 0.865257 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869495 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862174 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873528 Mulliken atomic charges: 1 1 H 0.129564 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 H 0.132234 23 H 0.000000 24 H 0.000000 25 C -0.137027 26 C -0.130314 27 C -0.129627 28 C -0.122831 29 H 0.134743 30 C -0.135042 31 H 0.130505 32 C -0.136503 33 H 0.137826 34 H 0.126472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.004793 26 C 0.004429 27 C 0.000878 28 C 0.014995 29 H 0.000000 30 C -0.008570 31 H 0.000000 32 C -0.006939 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0368 Y= 0.1886 Z= 0.0004 Tot= 0.1921 N-N= 1.205929811500D+02 E-N=-1.705093672809D+02 KE=-4.965049084163D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.466997 -2.535195 2 O -1.170820 -2.198488 3 O -1.150739 -2.181556 4 O -0.853269 -1.819926 5 O -0.847858 -1.817501 6 O -0.661167 -1.427482 7 O -0.601217 -1.321908 8 O -0.567276 -1.656037 9 O -0.529414 -1.310721 10 O -0.516646 -1.303588 11 O -0.510881 -1.605359 12 O -0.442021 -1.249007 13 O -0.424778 -1.287673 14 O -0.358267 -1.563655 15 O -0.345785 -1.547151 16 V 0.014486 -1.427569 17 V 0.022617 -1.439528 18 V 0.099336 -1.340515 19 V 0.151092 -0.979116 20 V 0.152285 -0.955567 21 V 0.156103 -0.984415 22 V 0.160299 -0.764705 23 V 0.170228 -1.122980 24 V 0.176666 -1.098844 25 V 0.187417 -1.045560 26 V 0.192204 -1.073651 27 V 0.203987 -1.238384 28 V 0.208361 -1.170945 29 V 0.212189 -1.240143 30 V 0.226132 -1.206672 Total kinetic energy from orbitals=-4.965049084163D+01 Leave Link 601 at Fri May 8 10:17:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.065769236390 ONIOM: gridpoint 2 method: high system: model energy: -232.213946163932 ONIOM: gridpoint 3 method: low system: real energy: 0.138847936195 ONIOM: extrapolated energy = -232.140867464128 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.33438061D-02 4.20084885D-02 1.62483343D-02 ONIOM: Dipole moment (Debye): X= -0.0848 Y= 0.1068 Z= 0.0413 Tot= 0.1424 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:17:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\SP\ONIOM(B3LYP/6-31G(d):AM1)\Mixed\C14H20\ALASORO\ 08-May-2009\0\\#p oniom(b3lyp/6-31g(d):am1) pop=full\\le bicyclo -2 ca rbone por avoir un cycle plus tendu\\0,1\C,0,-2.937624,-0.148091,0.239 998\H,0,-3.290183,-0.160234,1.250174\H,0,-3.696287,-0.573632,-0.383094 \C,0,-2.540325,1.262236,-0.234724\H,0,-2.501539,1.302521,-1.303261\H,0 ,-3.220694,2.01344,0.108337\C,0,-1.089115,1.38432,0.275363\H,0,-0.5710 67,0.55952,-0.167616\H,0,-1.066063,1.310244,1.342547\C,0,-0.330631,2.6 63827,-0.134346\H,0,-0.637148,3.488777,0.474264\H,0,-0.494142,2.917579 ,-1.160881\C,0,1.158771,2.269306,0.043581\H,0,1.827983,3.092508,-0.095 685\H,0,1.301969,1.873869,1.027463\C,0,1.397935,1.191544,-1.06286\H,0, 0.593898,0.487139,-1.015553\H,0,1.396531,1.695608,-2.006692\C,0,2.7013 68,0.358925,-0.923596\H,0,2.758291,-0.313596,-1.753882\H,0,3.582902,0. 965162,-0.907021\C,0,2.544144,-0.438491,0.368725\H,0,3.267901,-1.22252 ,0.448571\H,0,2.648525,0.212131,1.211753\C,0,1.098583,-0.94733,0.32061 3\C,0,0.471586,-1.330271,-0.887268\C,0,0.378333,-0.951347,1.498429\C,0 ,-0.935168,-1.294708,-0.937924\H,0,1.047429,-1.6091,-1.744916\C,0,-0.9 55239,-0.873557,1.420721\H,0,0.872968,-0.976146,2.446912\C,0,-1.57365, -0.829797,0.21146\H,0,-1.477677,-1.567805,-1.818833\H,0,-1.535815,-0.8 11947,2.317401\\Version=EM64L-GDVRevH.01\State=1-A\HF=0.0657692\RMSD=2 .807e-05\Dipole=-0.0330589,0.0433243,0.013063\Quadrupole=1.1475389,-2. 9737893,1.8262504,-0.2134538,0.0038269,0.869079\PG=C01 [X(C14H20)]\\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian DV at Fri May 8 10:17:44 2009.