Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73828/Gau-13899.inp -scrdir=/home/scan-user-1/run/73828/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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 09, Revision C.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, T. Keith, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3963249.cx1b/rwf ------------------------------------------------ # opt b3lyp/6-31g(d,p) geom=connectivity sp test ------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,89=1/1,2; 4//1; 6/7=3,28=1/1; 99/5=2/99; ------------ Optimisation ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.10976 -0.66758 -0.51499 C -4.82749 -0.67006 0.04515 C -3.62861 -1.47176 -0.32226 C -2.33706 -0.76334 0.00571 C -2.33696 0.75356 0.01146 C -1.11486 -1.50644 -0.45731 C -3.62832 1.46464 -0.31098 C -4.82731 0.66044 0.05018 C 0.10994 0.66102 -0.51016 C -1.11456 1.49976 -0.44632 C -2.28629 -0.00978 1.31515 Cl -0.74091 -0.01314 2.20199 H 1.05112 -1.22538 -0.57168 H -5.72932 -1.23898 0.29213 H -3.67901 -1.70055 -1.41005 H -3.64428 -2.46081 0.18443 H -1.28349 -1.94712 -1.46552 H -0.94997 -2.37632 0.21678 H -3.67865 1.70205 -1.39692 H -3.64372 2.44969 0.2036 H -5.72919 1.22762 0.30137 H 1.05155 1.21892 -0.56275 H -1.28317 1.94778 -1.45114 H -0.94934 2.36447 0.23444 H -3.11197 -0.01245 2.03751 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109758 -0.667577 -0.514991 2 6 0 -4.827488 -0.670058 0.045148 3 6 0 -3.628613 -1.471762 -0.322264 4 6 0 -2.337065 -0.763343 0.005713 5 6 0 -2.336961 0.753556 0.011459 6 6 0 -1.114864 -1.506440 -0.457312 7 6 0 -3.628317 1.464637 -0.310981 8 6 0 -4.827309 0.660442 0.050176 9 6 0 0.109936 0.661023 -0.510163 10 6 0 -1.114562 1.499759 -0.446323 11 6 0 -2.286292 -0.009775 1.315147 12 17 0 -0.740912 -0.013139 2.201985 13 1 0 1.051120 -1.225381 -0.571680 14 1 0 -5.729322 -1.238977 0.292132 15 1 0 -3.679011 -1.700551 -1.410046 16 1 0 -3.644279 -2.460809 0.184426 17 1 0 -1.283488 -1.947124 -1.465519 18 1 0 -0.949972 -2.376324 0.216783 19 1 0 -3.678652 1.702047 -1.396919 20 1 0 -3.643715 2.449690 0.203598 21 1 0 -5.729191 1.227622 0.301370 22 1 0 1.051548 1.218919 -0.562746 23 1 0 -1.283166 1.947775 -1.451144 24 1 0 -0.949336 2.364474 0.234439 25 1 0 -3.111969 -0.012448 2.037509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968919 0.000000 3 C 3.828743 1.488295 0.000000 4 C 2.503447 2.492481 1.509146 0.000000 5 C 2.878055 2.868891 2.594567 1.516910 0.000000 6 C 1.485502 3.838695 2.517613 1.503450 2.611676 7 C 4.308267 2.474219 2.936421 2.594518 1.509041 8 C 5.143703 1.330510 2.474243 2.868877 2.492389 9 C 1.328609 5.143763 4.308228 2.877979 2.503589 10 C 2.490185 4.328449 3.894327 2.611605 1.503543 11 C 3.085962 2.916599 2.573003 1.511642 1.511570 12 Cl 2.921282 4.667290 4.103441 2.816757 2.816664 13 H 1.095683 5.936909 4.692847 3.467947 3.966779 14 H 5.922229 1.094520 2.201056 3.437393 3.944246 15 H 4.027770 2.120968 1.112724 2.164151 3.137581 16 H 4.218727 2.150854 1.111393 2.149916 3.474355 17 H 2.117045 4.058688 2.651907 2.162380 3.253451 18 H 2.139705 4.239803 2.878180 2.137823 3.429584 19 H 4.554664 3.004374 3.351186 3.137735 2.164093 20 H 4.931763 3.340547 3.956582 3.474201 2.149743 21 H 6.192863 2.116579 3.476783 3.944347 3.437443 22 H 2.109056 6.204904 5.403841 3.966763 3.468179 23 H 3.107521 4.653403 4.297525 3.253198 2.162371 24 H 3.297978 4.927908 4.712234 3.429482 2.137821 25 H 4.162208 2.710158 2.822241 2.300547 2.300495 6 7 8 9 10 6 C 0.000000 7 C 3.894375 0.000000 8 C 4.328414 1.488202 0.000000 9 C 2.490145 3.828839 4.968940 0.000000 10 C 3.006219 2.517641 3.838679 1.485580 0.000000 11 C 2.598819 2.572783 2.916524 3.086039 2.598927 12 Cl 3.072727 4.103161 4.667187 2.921332 3.072785 13 H 2.187135 5.403822 6.204753 2.109059 3.483142 14 H 4.682566 3.476708 2.116592 6.192787 5.416826 15 H 2.742304 3.350959 3.004185 4.554442 4.212736 16 H 2.778595 3.956616 3.340627 4.931776 4.741668 17 H 1.113157 4.297824 4.653536 3.107534 3.598374 18 H 1.112786 4.712223 4.927824 3.298080 3.935838 19 H 4.213106 1.112726 2.120952 4.027836 2.742100 20 H 4.741609 1.111467 2.150777 4.218848 2.778737 21 H 5.416891 2.201096 1.094615 5.922417 4.682724 22 H 3.483108 4.693069 5.937047 1.095740 2.187340 23 H 3.598281 2.652004 4.058588 2.117052 1.113019 24 H 3.935720 2.878216 4.239853 2.139681 1.112865 25 H 3.527687 2.822021 2.710104 4.162315 3.527864 11 12 13 14 15 11 C 0.000000 12 Cl 1.781767 0.000000 13 H 4.021956 3.517688 0.000000 14 H 3.796308 5.480370 6.835258 0.000000 15 H 3.496436 4.952429 4.827296 2.704484 0.000000 16 H 3.021626 4.300136 4.913731 2.419066 1.766788 17 H 3.534267 4.181539 2.601971 4.832830 2.408818 18 H 2.931332 3.093441 2.439408 4.913392 3.248214 19 H 3.496327 4.952200 5.623308 3.963302 3.402623 20 H 3.021110 4.299458 6.012377 4.238379 4.453043 21 H 3.796373 5.480397 7.263061 2.466616 3.963128 22 H 4.022107 3.517757 2.444316 7.263076 5.623114 23 H 3.534208 4.181456 4.036244 5.741315 4.364865 24 H 2.931286 3.093173 4.187924 5.986356 5.165257 25 H 1.097067 2.376755 5.060670 3.376574 3.880317 16 17 18 19 20 16 H 0.000000 17 H 2.925667 0.000000 18 H 2.695825 1.767933 0.000000 19 H 4.453224 4.365543 5.165543 0.000000 20 H 4.910536 5.261995 5.526919 1.766874 0.000000 21 H 4.238521 5.741532 5.986361 2.704436 2.419136 22 H 6.012442 4.036238 4.188021 4.827427 4.914018 23 H 5.261707 3.894926 4.646593 2.408667 2.926138 24 H 5.527077 4.646654 4.740831 3.247969 2.695903 25 H 3.116367 4.399718 3.684723 3.880196 3.115784 21 22 23 24 25 21 H 0.000000 22 H 6.835583 0.000000 23 H 4.832915 2.602186 0.000000 24 H 4.913647 2.439536 1.768126 0.000000 25 H 3.376656 5.060876 4.399738 3.684807 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.037506 0.665075 -1.125714 2 6 0 2.752987 0.665131 0.193882 3 6 0 1.625119 1.468419 -0.351704 4 6 0 0.298796 0.758586 -0.231178 5 6 0 0.298822 -0.758324 -0.232010 6 6 0 -0.837237 1.503681 -0.875089 7 6 0 1.625051 -1.468001 -0.353171 8 6 0 2.752925 -0.665378 0.193127 9 6 0 -2.037537 -0.663533 -1.126659 10 6 0 -0.837219 -1.502537 -0.877146 11 6 0 0.045929 -0.000648 1.051273 12 17 0 -1.618361 -0.001127 1.687536 13 1 0 -2.959040 1.223120 -1.325424 14 1 0 3.605181 1.232975 0.580267 15 1 0 1.843570 1.701919 -1.417495 16 1 0 1.561295 2.455262 0.155506 17 1 0 -0.514485 1.948729 -1.843015 18 1 0 -1.105332 2.370637 -0.231035 19 1 0 1.843467 -1.700704 -1.419145 20 1 0 1.561065 -2.455274 0.153343 21 1 0 3.605277 -1.233641 0.578816 22 1 0 -2.959205 -1.221196 -1.327126 23 1 0 -0.514414 -1.946196 -1.845533 24 1 0 -1.105512 -2.370193 -0.233981 25 1 0 0.749494 -0.001104 1.893029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3699592 0.7230763 0.7221668 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 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. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 825.2581650911 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -100.66335 -10.12489 -10.12488 -10.12472 -10.12472 Alpha occ. eigenvalues -- -10.12351 -10.12351 -10.12282 -10.12280 -10.10779 Alpha occ. eigenvalues -- -10.10766 -10.09452 -9.16268 -6.98006 -6.97851 Alpha occ. eigenvalues -- -6.97842 -0.95735 -0.88316 -0.85292 -0.83882 Alpha occ. eigenvalues -- -0.78703 -0.78116 -0.73943 -0.72784 -0.66439 Alpha occ. eigenvalues -- -0.61481 -0.58525 -0.58388 -0.56660 -0.55216 Alpha occ. eigenvalues -- -0.55205 -0.52070 -0.51088 -0.50129 -0.49014 Alpha occ. eigenvalues -- -0.48455 -0.47309 -0.47065 -0.46411 -0.45511 Alpha occ. eigenvalues -- -0.40365 -0.40282 -0.38037 -0.36402 -0.34759 Alpha occ. eigenvalues -- -0.33601 -0.27806 -0.26910 Alpha virt. eigenvalues -- -0.13448 -0.12272 -0.05513 -0.02271 -0.01533 Alpha virt. eigenvalues -- 0.00428 0.00864 0.01914 0.02948 0.03627 Alpha virt. eigenvalues -- 0.04096 0.05737 0.06203 0.07084 0.07395 Alpha virt. eigenvalues -- 0.07580 0.08675 0.09245 0.09702 0.09862 Alpha virt. eigenvalues -- 0.10967 0.12783 0.12984 0.14445 0.15899 Alpha virt. eigenvalues -- 0.19562 0.24947 0.28914 0.31573 0.32360 Alpha virt. eigenvalues -- 0.33462 0.34219 0.35331 0.36644 0.38549 Alpha virt. eigenvalues -- 0.38644 0.39957 0.40522 0.40524 0.41589 Alpha virt. eigenvalues -- 0.42719 0.43720 0.45999 0.46843 0.47731 Alpha virt. eigenvalues -- 0.49578 0.50741 0.50961 0.51563 0.51794 Alpha virt. eigenvalues -- 0.52752 0.54204 0.56053 0.57268 0.58488 Alpha virt. eigenvalues -- 0.60581 0.62179 0.65576 0.65790 0.67363 Alpha virt. eigenvalues -- 0.67490 0.69042 0.70659 0.71177 0.71785 Alpha virt. eigenvalues -- 0.72350 0.73260 0.74381 0.74961 0.76417 Alpha virt. eigenvalues -- 0.76728 0.77424 0.80281 0.82021 0.82392 Alpha virt. eigenvalues -- 0.84490 0.85233 0.87313 0.90703 0.93212 Alpha virt. eigenvalues -- 0.95378 0.98097 0.98197 1.00831 1.02060 Alpha virt. eigenvalues -- 1.02732 1.04432 1.10925 1.15301 1.17518 Alpha virt. eigenvalues -- 1.18649 1.19311 1.23561 1.24335 1.28505 Alpha virt. eigenvalues -- 1.31130 1.35918 1.41674 1.48525 1.50833 Alpha virt. eigenvalues -- 1.51398 1.54289 1.55989 1.56203 1.59418 Alpha virt. eigenvalues -- 1.60116 1.61095 1.63386 1.64510 1.67260 Alpha virt. eigenvalues -- 1.68536 1.68923 1.70249 1.70338 1.72574 Alpha virt. eigenvalues -- 1.74491 1.75170 1.78604 1.79010 1.81114 Alpha virt. eigenvalues -- 1.82634 1.84938 1.85286 1.88203 1.89221 Alpha virt. eigenvalues -- 1.92523 1.97415 1.99175 1.99415 1.99428 Alpha virt. eigenvalues -- 2.02928 2.03810 2.05293 2.05678 2.08103 Alpha virt. eigenvalues -- 2.11508 2.13604 2.14583 2.17524 2.20596 Alpha virt. eigenvalues -- 2.21327 2.22467 2.24005 2.26222 2.27036 Alpha virt. eigenvalues -- 2.28927 2.29322 2.31539 2.32050 2.32977 Alpha virt. eigenvalues -- 2.36983 2.37077 2.39020 2.40484 2.44555 Alpha virt. eigenvalues -- 2.45361 2.46329 2.47133 2.49725 2.52063 Alpha virt. eigenvalues -- 2.52639 2.58413 2.58680 2.59054 2.60147 Alpha virt. eigenvalues -- 2.60997 2.64516 2.65139 2.70825 2.73336 Alpha virt. eigenvalues -- 2.74101 2.76622 2.81006 2.89781 2.95008 Alpha virt. eigenvalues -- 2.99839 3.02678 3.05109 3.06249 3.06454 Alpha virt. eigenvalues -- 3.09170 3.11319 3.18544 3.19459 3.21297 Alpha virt. eigenvalues -- 3.24413 3.25111 3.40003 3.42193 3.91737 Alpha virt. eigenvalues -- 3.98623 4.07206 4.11435 4.16697 4.16987 Alpha virt. eigenvalues -- 4.25542 4.26494 4.32993 4.44199 4.46868 Alpha virt. eigenvalues -- 4.65574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -100.66335 -10.12489 -10.12488 -10.12472 -10.12472 1 1 C 1S 0.00000 0.05164 0.01278 -0.00020 -0.00043 2 2S 0.00001 0.00257 0.00077 -0.00001 -0.00016 3 2PX -0.00001 -0.00017 0.00000 0.00001 -0.00002 4 2PY 0.00001 -0.00013 0.00009 0.00002 0.00001 5 2PZ -0.00002 -0.00002 0.00004 0.00000 -0.00002 6 3S 0.00002 0.00552 -0.00168 -0.00025 0.00082 7 3PX 0.00006 0.00358 -0.00154 -0.00018 0.00059 8 3PY -0.00003 0.00106 -0.00015 0.00019 -0.00013 9 3PZ 0.00000 0.00085 -0.00046 -0.00002 0.00013 10 4XX 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0.00000 0.00000 245 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 246 2S -0.00007 0.00000 0.00000 0.00000 0.00000 247 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 248 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 249 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 231 232 233 234 235 231 2S 0.08442 232 3PX 0.00000 0.00056 233 3PY 0.00000 0.00000 0.00030 234 3PZ 0.00000 0.00000 0.00000 0.00023 235 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.22364 236 2S 0.00055 -0.00001 0.00000 0.00000 0.07939 237 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 238 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 239 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 240 24 H 1S -0.00059 0.00000 0.00000 0.00000 -0.00046 241 2S -0.00173 -0.00002 0.00000 -0.00002 -0.00622 242 3PX -0.00002 0.00000 0.00000 0.00000 0.00001 243 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 244 3PZ -0.00001 0.00000 0.00000 0.00000 0.00010 245 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 246 2S 0.00000 0.00000 0.00000 0.00000 0.00000 247 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 248 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 249 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 236 237 238 239 240 236 2S 0.07930 237 3PX 0.00000 0.00019 238 3PY 0.00000 0.00000 0.00023 239 3PZ 0.00000 0.00000 0.00000 0.00054 240 24 H 1S -0.00613 0.00001 0.00002 0.00008 0.22619 241 2S -0.01362 0.00002 0.00007 0.00004 0.08120 242 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 243 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 244 3PZ 0.00015 0.00000 0.00000 0.00001 0.00000 245 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 246 2S -0.00004 0.00000 0.00000 0.00000 0.00001 247 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 248 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 249 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 241 242 243 244 245 241 2S 0.08363 242 3PX 0.00000 0.00017 243 3PY 0.00000 0.00000 0.00044 244 3PZ 0.00000 0.00000 0.00000 0.00034 245 25 H 1S 0.00002 0.00000 0.00000 0.00000 0.23493 246 2S 0.00028 0.00000 0.00000 0.00000 0.08441 247 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 248 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 249 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 246 247 248 249 246 2S 0.08645 247 3PX 0.00000 0.00038 248 3PY 0.00000 0.00000 0.00018 249 3PZ 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.99006 2 2S 0.79536 3 2PX 0.81143 4 2PY 0.83142 5 2PZ 0.68461 6 3S 0.50930 7 3PX 0.18739 8 3PY 0.11592 9 3PZ 0.33336 10 4XX -0.01222 11 4YY -0.00483 12 4ZZ -0.03674 13 4XY 0.01315 14 4XZ 0.00264 15 4YZ 0.00959 16 2 C 1S 1.99000 17 2S 0.79457 18 2PX 0.79249 19 2PY 0.83073 20 2PZ 0.68957 21 3S 0.51140 22 3PX 0.21285 23 3PY 0.11806 24 3PZ 0.31000 25 4XX -0.01594 26 4YY -0.00514 27 4ZZ -0.03318 28 4XY 0.01243 29 4XZ 0.00372 30 4YZ 0.00955 31 3 C 1S 1.99030 32 2S 0.77698 33 2PX 0.76540 34 2PY 0.81360 35 2PZ 0.83408 36 3S 0.61856 37 3PX 0.18974 38 3PY 0.24498 39 3PZ 0.30006 40 4XX -0.01221 41 4YY -0.01651 42 4ZZ -0.01824 43 4XY 0.00842 44 4XZ 0.00656 45 4YZ 0.00701 46 4 C 1S 1.99021 47 2S 0.74073 48 2PX 0.74867 49 2PY 0.73071 50 2PZ 0.77466 51 3S 0.51356 52 3PX 0.17370 53 3PY 0.14408 54 3PZ 0.20510 55 4XX -0.01021 56 4YY -0.00394 57 4ZZ -0.01726 58 4XY 0.01097 59 4XZ 0.00776 60 4YZ 0.01213 61 5 C 1S 1.99021 62 2S 0.74074 63 2PX 0.74870 64 2PY 0.73076 65 2PZ 0.77462 66 3S 0.51356 67 3PX 0.17369 68 3PY 0.14427 69 3PZ 0.20491 70 4XX -0.01021 71 4YY -0.00396 72 4ZZ -0.01722 73 4XY 0.01097 74 4XZ 0.00777 75 4YZ 0.01212 76 6 C 1S 1.99032 77 2S 0.77759 78 2PX 0.77799 79 2PY 0.80855 80 2PZ 0.82938 81 3S 0.61700 82 3PX 0.19680 83 3PY 0.24800 84 3PZ 0.29516 85 4XX -0.01370 86 4YY -0.01839 87 4ZZ -0.01962 88 4XY 0.00955 89 4XZ 0.00762 90 4YZ 0.00988 91 7 C 1S 1.99030 92 2S 0.77698 93 2PX 0.76544 94 2PY 0.81364 95 2PZ 0.83407 96 3S 0.61853 97 3PX 0.18968 98 3PY 0.24504 99 3PZ 0.30001 100 4XX -0.01221 101 4YY -0.01651 102 4ZZ -0.01823 103 4XY 0.00842 104 4XZ 0.00656 105 4YZ 0.00699 106 8 C 1S 1.99000 107 2S 0.79456 108 2PX 0.79249 109 2PY 0.83076 110 2PZ 0.68952 111 3S 0.51138 112 3PX 0.21285 113 3PY 0.11810 114 3PZ 0.30997 115 4XX -0.01593 116 4YY -0.00514 117 4ZZ -0.03318 118 4XY 0.01243 119 4XZ 0.00372 120 4YZ 0.00955 121 9 C 1S 1.99006 122 2S 0.79535 123 2PX 0.81139 124 2PY 0.83137 125 2PZ 0.68460 126 3S 0.50934 127 3PX 0.18741 128 3PY 0.11596 129 3PZ 0.33335 130 4XX -0.01222 131 4YY -0.00482 132 4ZZ -0.03674 133 4XY 0.01315 134 4XZ 0.00265 135 4YZ 0.00959 136 10 C 1S 1.99032 137 2S 0.77758 138 2PX 0.77795 139 2PY 0.80854 140 2PZ 0.82935 141 3S 0.61704 142 3PX 0.19681 143 3PY 0.24807 144 3PZ 0.29507 145 4XX -0.01370 146 4YY -0.01839 147 4ZZ -0.01960 148 4XY 0.00955 149 4XZ 0.00762 150 4YZ 0.00986 151 11 C 1S 1.98998 152 2S 0.73442 153 2PX 0.68896 154 2PY 0.74998 155 2PZ 0.73071 156 3S 0.64058 157 3PX 0.25957 158 3PY 0.27941 159 3PZ 0.16925 160 4XX -0.00967 161 4YY -0.02610 162 4ZZ 0.00084 163 4XY 0.00594 164 4XZ 0.01366 165 4YZ 0.01321 166 12 Cl 1S 1.99856 167 2S 1.97862 168 2PX 1.98478 169 2PY 1.98960 170 2PZ 1.98879 171 3S 1.50483 172 3PX 0.94232 173 3PY 1.30647 174 3PZ 1.27625 175 4S 0.52429 176 4PX 0.25012 177 4PY 0.62042 178 4PZ 0.54765 179 5XX -0.00525 180 5YY -0.02511 181 5ZZ -0.02384 182 5XY 0.00375 183 5XZ 0.00791 184 5YZ 0.00079 185 13 H 1S 0.53710 186 2S 0.23258 187 3PX 0.00804 188 3PY 0.00421 189 3PZ 0.00305 190 14 H 1S 0.53696 191 2S 0.23160 192 3PX 0.00727 193 3PY 0.00431 194 3PZ 0.00370 195 15 H 1S 0.52478 196 2S 0.20316 197 3PX 0.00244 198 3PY 0.00269 199 3PZ 0.00919 200 16 H 1S 0.52946 201 2S 0.20788 202 3PX 0.00200 203 3PY 0.00813 204 3PZ 0.00402 205 17 H 1S 0.52307 206 2S 0.20512 207 3PX 0.00273 208 3PY 0.00349 209 3PZ 0.00805 210 18 H 1S 0.52755 211 2S 0.20728 212 3PX 0.00251 213 3PY 0.00670 214 3PZ 0.00501 215 19 H 1S 0.52477 216 2S 0.20316 217 3PX 0.00244 218 3PY 0.00269 219 3PZ 0.00920 220 20 H 1S 0.52941 221 2S 0.20789 222 3PX 0.00200 223 3PY 0.00813 224 3PZ 0.00402 225 21 H 1S 0.53691 226 2S 0.23163 227 3PX 0.00727 228 3PY 0.00431 229 3PZ 0.00370 230 22 H 1S 0.53707 231 2S 0.23260 232 3PX 0.00804 233 3PY 0.00420 234 3PZ 0.00305 235 23 H 1S 0.52314 236 2S 0.20507 237 3PX 0.00273 238 3PY 0.00349 239 3PZ 0.00805 240 24 H 1S 0.52752 241 2S 0.20732 242 3PX 0.00251 243 3PY 0.00671 244 3PZ 0.00500 245 25 H 1S 0.54373 246 2S 0.22681 247 3PX 0.00544 248 3PY 0.00253 249 3PZ 0.00716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060282 -0.000133 0.003433 -0.018023 -0.008131 0.331688 2 C -0.000133 5.044118 0.335675 -0.015253 -0.015553 0.003550 3 C 0.003433 0.335675 5.313365 0.326609 -0.021873 -0.034914 4 C -0.018023 -0.015253 0.326609 5.198365 0.275005 0.346862 5 C -0.008131 -0.015553 -0.021873 0.275005 5.198374 -0.024760 6 C 0.331688 0.003550 -0.034914 0.346862 -0.024760 5.312878 7 C 0.000548 -0.037075 -0.021601 -0.021880 0.326617 0.001611 8 C -0.000020 0.623187 -0.037070 -0.015548 -0.015246 0.000757 9 C 0.636347 -0.000020 0.000549 -0.008134 -0.018024 -0.034364 10 C -0.034353 0.000757 0.001610 -0.024761 0.346845 -0.024169 11 C -0.006130 -0.003405 -0.035521 0.145628 0.145663 -0.031972 12 Cl -0.015955 0.000096 0.002717 -0.048099 -0.048103 -0.006123 13 H 0.365630 0.000002 -0.000111 0.002667 0.000158 -0.033549 14 H 0.000001 0.366931 -0.032399 0.002385 0.000153 -0.000125 15 H 0.000064 -0.026759 0.354129 -0.021650 -0.004478 -0.004880 16 H -0.000011 -0.022827 0.357959 -0.027765 0.004182 -0.002026 17 H -0.027243 0.000162 -0.003293 -0.025374 -0.001936 0.356636 18 H -0.024671 -0.000083 -0.001471 -0.026250 0.003760 0.352313 19 H -0.000008 -0.005388 0.001585 -0.004475 -0.021653 0.000227 20 H -0.000009 0.002905 0.000151 0.004184 -0.027775 -0.000090 21 H 0.000000 -0.032488 0.004197 0.000154 0.002386 0.000005 22 H -0.031897 0.000000 0.000003 0.000158 0.002666 0.004388 23 H -0.002449 -0.000015 0.000122 -0.001937 -0.025362 0.000787 24 H 0.001625 -0.000007 -0.000105 0.003761 -0.026261 0.000278 25 H -0.000137 0.002731 -0.005036 -0.025755 -0.025755 0.001132 7 8 9 10 11 12 1 C 0.000548 -0.000020 0.636347 -0.034353 -0.006130 -0.015955 2 C -0.037075 0.623187 -0.000020 0.000757 -0.003405 0.000096 3 C -0.021601 -0.037070 0.000549 0.001610 -0.035521 0.002717 4 C -0.021880 -0.015548 -0.008134 -0.024761 0.145628 -0.048099 5 C 0.326617 -0.015246 -0.018024 0.346845 0.145663 -0.048103 6 C 0.001611 0.000757 -0.034364 -0.024169 -0.031972 -0.006123 7 C 5.313389 0.335683 0.003433 -0.034918 -0.035532 0.002719 8 C 0.335683 5.044105 -0.000133 0.003551 -0.003412 0.000097 9 C 0.003433 -0.000133 5.060310 0.331672 -0.006128 -0.015959 10 C -0.034918 0.003551 0.331672 5.312824 -0.031969 -0.006131 11 C -0.035532 -0.003412 -0.006128 -0.031969 5.445626 0.280947 12 Cl 0.002719 0.000097 -0.015959 -0.006131 0.280947 16.750697 13 H 0.000003 0.000000 -0.031903 0.004388 0.000210 0.000230 14 H 0.004197 -0.032486 0.000000 0.000005 0.000296 0.000001 15 H 0.001586 -0.005394 -0.000008 0.000227 0.004770 -0.000090 16 H 0.000151 0.002906 -0.000009 -0.000089 -0.005866 0.000223 17 H 0.000122 -0.000015 -0.002450 0.000786 0.004354 0.000528 18 H -0.000105 -0.000007 0.001626 0.000278 -0.007504 0.004934 19 H 0.354125 -0.026759 0.000064 -0.004881 0.004771 -0.000090 20 H 0.357951 -0.022834 -0.000011 -0.002027 -0.005872 0.000223 21 H -0.032394 0.366916 0.000001 -0.000124 0.000296 0.000001 22 H -0.000111 0.000002 0.365624 -0.033542 0.000210 0.000230 23 H -0.003295 0.000162 -0.027238 0.356655 0.004353 0.000528 24 H -0.001470 -0.000083 -0.024683 0.352311 -0.007502 0.004938 25 H -0.005038 0.002732 -0.000137 0.001132 0.384442 -0.037599 13 14 15 16 17 18 1 C 0.365630 0.000001 0.000064 -0.000011 -0.027243 -0.024671 2 C 0.000002 0.366931 -0.026759 -0.022827 0.000162 -0.000083 3 C -0.000111 -0.032399 0.354129 0.357959 -0.003293 -0.001471 4 C 0.002667 0.002385 -0.021650 -0.027765 -0.025374 -0.026250 5 C 0.000158 0.000153 -0.004478 0.004182 -0.001936 0.003760 6 C -0.033549 -0.000125 -0.004880 -0.002026 0.356636 0.352313 7 C 0.000003 0.004197 0.001586 0.000151 0.000122 -0.000105 8 C 0.000000 -0.032486 -0.005394 0.002906 -0.000015 -0.000007 9 C -0.031903 0.000000 -0.000008 -0.000009 -0.002450 0.001626 10 C 0.004388 0.000005 0.000227 -0.000089 0.000786 0.000278 11 C 0.000210 0.000296 0.004770 -0.005866 0.004354 -0.007504 12 Cl 0.000230 0.000001 -0.000090 0.000223 0.000528 0.004934 13 H 0.486470 0.000000 -0.000002 0.000002 0.000483 -0.003102 14 H 0.000000 0.483924 0.001613 -0.004359 0.000000 0.000002 15 H -0.000002 0.001613 0.467240 -0.027633 0.003603 -0.000374 16 H 0.000002 -0.004359 -0.027633 0.474480 -0.000572 0.002256 17 H 0.000483 0.000000 0.003603 -0.000572 0.462695 -0.025965 18 H -0.003102 0.000002 -0.000374 0.002256 -0.025965 0.473173 19 H 0.000000 -0.000095 0.000374 -0.000043 -0.000012 -0.000001 20 H 0.000000 -0.000073 -0.000043 0.000015 -0.000002 0.000002 21 H 0.000000 -0.006043 -0.000095 -0.000073 0.000000 0.000000 22 H -0.006445 0.000000 0.000000 0.000000 -0.000085 -0.000067 23 H -0.000086 0.000000 -0.000012 -0.000002 0.000098 -0.000025 24 H -0.000067 0.000000 -0.000001 0.000002 -0.000025 0.000029 25 H 0.000005 -0.000088 0.000084 0.000585 -0.000039 0.000304 19 20 21 22 23 24 1 C -0.000008 -0.000009 0.000000 -0.031897 -0.002449 0.001625 2 C -0.005388 0.002905 -0.032488 0.000000 -0.000015 -0.000007 3 C 0.001585 0.000151 0.004197 0.000003 0.000122 -0.000105 4 C -0.004475 0.004184 0.000154 0.000158 -0.001937 0.003761 5 C -0.021653 -0.027775 0.002386 0.002666 -0.025362 -0.026261 6 C 0.000227 -0.000090 0.000005 0.004388 0.000787 0.000278 7 C 0.354125 0.357951 -0.032394 -0.000111 -0.003295 -0.001470 8 C -0.026759 -0.022834 0.366916 0.000002 0.000162 -0.000083 9 C 0.000064 -0.000011 0.000001 0.365624 -0.027238 -0.024683 10 C -0.004881 -0.002027 -0.000124 -0.033542 0.356655 0.352311 11 C 0.004771 -0.005872 0.000296 0.000210 0.004353 -0.007502 12 Cl -0.000090 0.000223 0.000001 0.000230 0.000528 0.004938 13 H 0.000000 0.000000 0.000000 -0.006445 -0.000086 -0.000067 14 H -0.000095 -0.000073 -0.006043 0.000000 0.000000 0.000000 15 H 0.000374 -0.000043 -0.000095 0.000000 -0.000012 -0.000001 16 H -0.000043 0.000015 -0.000073 0.000000 -0.000002 0.000002 17 H -0.000012 -0.000002 0.000000 -0.000085 0.000098 -0.000025 18 H -0.000001 0.000002 0.000000 -0.000067 -0.000025 0.000029 19 H 0.467229 -0.027624 0.001612 -0.000002 0.003604 -0.000375 20 H -0.027624 0.474468 -0.004359 0.000002 -0.000571 0.002256 21 H 0.001612 -0.004359 0.483911 0.000000 0.000000 0.000002 22 H -0.000002 0.000002 0.000000 0.486451 0.000484 -0.003101 23 H 0.003604 -0.000571 0.000000 0.000484 0.462679 -0.025949 24 H -0.000375 0.002256 0.000002 -0.003101 -0.025949 0.473176 25 H 0.000084 0.000585 -0.000088 0.000005 -0.000039 0.000304 25 1 C -0.000137 2 C 0.002731 3 C -0.005036 4 C -0.025755 5 C -0.025755 6 C 0.001132 7 C -0.005038 8 C 0.002732 9 C -0.000137 10 C 0.001132 11 C 0.384442 12 Cl -0.037599 13 H 0.000005 14 H -0.000088 15 H 0.000084 16 H 0.000585 17 H -0.000039 18 H 0.000304 19 H 0.000084 20 H 0.000585 21 H -0.000088 22 H 0.000005 23 H -0.000039 24 H 0.000304 25 H 0.491260 Mulliken atomic charges: 1 1 C -0.230448 2 C -0.221108 3 C -0.508707 4 C -0.020873 5 C -0.020899 6 C -0.516141 7 C -0.508716 8 C -0.221091 9 C -0.230424 10 C -0.516075 11 C -0.240752 12 Cl 0.129042 13 H 0.215019 14 H 0.216158 15 H 0.257731 16 H 0.248514 17 H 0.257545 18 H 0.250948 19 H 0.257734 20 H 0.248547 21 H 0.216184 22 H 0.215032 23 H 0.257508 24 H 0.250945 25 H 0.214327 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015429 2 C -0.004950 3 C -0.002463 4 C -0.020873 5 C -0.020899 6 C -0.007648 7 C -0.002434 8 C -0.004907 9 C -0.015392 10 C -0.007622 11 C -0.026425 12 Cl 0.129042 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 N-N= 8.252581650911D+02 E-N=-3.747765306715D+03 KE= 8.855156869961D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -100.663348 136.899728 2 O -10.124891 15.835253 3 O -10.124882 15.835177 4 O -10.124725 15.835352 5 O -10.124716 15.834852 6 O -10.123511 15.826058 7 O -10.123510 15.825790 8 O -10.122817 15.838098 9 O -10.122803 15.838359 10 O -10.107793 15.833946 11 O -10.107659 15.838606 12 O -10.094517 15.836299 13 O -9.162677 21.293005 14 O -6.980058 20.447807 15 O -6.978507 20.462301 16 O -6.978422 20.467172 17 O -0.957348 1.465069 18 O -0.883159 1.585201 19 O -0.852922 1.744105 20 O -0.838819 1.511009 21 O -0.787029 1.571028 22 O -0.781159 2.361657 23 O -0.739433 1.910314 24 O -0.727837 1.704292 25 O -0.664391 1.529141 26 O -0.614808 1.484920 27 O -0.585253 1.520218 28 O -0.583880 1.162525 29 O -0.566599 1.305982 30 O -0.552163 1.336655 31 O -0.552052 1.243850 32 O -0.520701 1.124086 33 O -0.510878 1.301592 34 O -0.501288 1.152900 35 O -0.490137 1.497197 36 O -0.484553 1.272704 37 O -0.473087 1.216767 38 O -0.470653 1.381003 39 O -0.464113 1.324675 40 O -0.455111 1.352013 41 O -0.403652 1.878035 42 O -0.402817 1.550103 43 O -0.380366 1.507354 44 O -0.364016 1.561583 45 O -0.347586 1.431608 46 O -0.336014 1.337422 47 O -0.278064 2.338995 48 O -0.269101 2.346036 49 V -0.134483 1.522664 50 V -0.122718 1.594622 51 V -0.055126 2.351316 52 V -0.022708 1.585497 53 V -0.015335 1.057665 54 V 0.004281 1.085358 55 V 0.008636 1.449006 56 V 0.019142 1.127264 57 V 0.029481 1.322786 58 V 0.036274 1.900753 59 V 0.040959 1.852963 60 V 0.057365 1.246093 61 V 0.062029 1.288318 62 V 0.070836 1.316983 63 V 0.073945 1.283194 64 V 0.075805 1.195705 65 V 0.086752 1.464147 66 V 0.092455 1.922961 67 V 0.097018 1.611872 68 V 0.098616 1.948314 69 V 0.109670 2.007836 70 V 0.127834 1.743147 71 V 0.129838 1.729501 72 V 0.144453 1.670819 73 V 0.158989 1.807495 74 V 0.195623 1.701743 75 V 0.249473 2.423059 76 V 0.289141 2.086835 77 V 0.315726 2.034822 78 V 0.323595 2.383025 79 V 0.334621 1.728106 80 V 0.342189 1.869290 81 V 0.353308 1.932838 82 V 0.366435 2.113766 83 V 0.385493 2.586476 84 V 0.386443 2.012649 85 V 0.399571 2.332415 86 V 0.405222 1.895540 87 V 0.405245 2.317840 88 V 0.415889 2.517378 89 V 0.427193 1.980578 90 V 0.437199 1.997874 91 V 0.459985 1.901553 92 V 0.468426 1.966038 93 V 0.477307 1.987448 94 V 0.495783 2.361933 95 V 0.507406 2.161845 96 V 0.509607 2.386808 97 V 0.515633 2.158722 98 V 0.517935 2.355213 99 V 0.527524 2.170390 100 V 0.542037 2.252609 101 V 0.560528 2.135299 102 V 0.572679 2.242819 103 V 0.584877 2.348285 104 V 0.605811 2.631578 105 V 0.621789 2.304540 106 V 0.655756 2.283496 107 V 0.657901 2.376764 108 V 0.673630 2.386208 109 V 0.674904 2.449384 110 V 0.690420 2.224338 111 V 0.706590 2.234832 112 V 0.711772 2.237268 113 V 0.717850 2.180351 114 V 0.723498 2.254669 115 V 0.732604 2.328667 116 V 0.743814 2.334861 117 V 0.749606 2.352604 118 V 0.764174 2.305676 119 V 0.767281 2.247506 120 V 0.774241 2.286850 121 V 0.802807 2.373341 122 V 0.820212 2.372509 123 V 0.823917 2.518623 124 V 0.844903 2.470373 125 V 0.852328 2.297989 126 V 0.873128 2.325317 127 V 0.907029 2.322971 128 V 0.932116 2.189503 129 V 0.953775 2.210256 130 V 0.980968 2.335651 131 V 0.981970 2.624353 132 V 1.008311 2.335800 133 V 1.020599 2.640892 134 V 1.027325 2.643693 135 V 1.044323 2.363099 136 V 1.109250 2.389310 137 V 1.153007 2.470265 138 V 1.175177 2.508524 139 V 1.186486 2.404595 140 V 1.193109 2.512646 141 V 1.235614 2.554891 142 V 1.243345 2.654913 143 V 1.285048 2.652021 144 V 1.311303 2.636811 145 V 1.359185 2.831406 146 V 1.416736 2.647356 147 V 1.485248 2.774003 148 V 1.508333 2.955613 149 V 1.513977 2.985813 150 V 1.542887 2.885323 151 V 1.559888 3.157678 152 V 1.562030 2.885436 153 V 1.594178 2.986505 154 V 1.601159 2.915613 155 V 1.610954 3.043629 156 V 1.633864 3.016449 157 V 1.645102 3.083677 158 V 1.672600 3.028268 159 V 1.685363 2.973633 160 V 1.689234 3.124874 161 V 1.702487 3.145010 162 V 1.703385 3.127446 163 V 1.725744 3.138564 164 V 1.744907 3.040054 165 V 1.751698 3.246502 166 V 1.786039 3.256249 167 V 1.790103 3.274882 168 V 1.811144 3.323090 169 V 1.826344 3.304383 170 V 1.849382 3.443851 171 V 1.852864 3.379276 172 V 1.882031 3.299728 173 V 1.892207 3.396713 174 V 1.925231 3.337193 175 V 1.974152 3.295103 176 V 1.991751 3.297568 177 V 1.994146 3.367849 178 V 1.994284 3.448156 179 V 2.029278 3.332825 180 V 2.038105 3.301428 181 V 2.052934 3.392208 182 V 2.056784 3.467186 183 V 2.081032 3.351655 184 V 2.115083 3.801948 185 V 2.136041 3.500449 186 V 2.145833 3.381507 187 V 2.175239 3.591494 188 V 2.205961 3.654076 189 V 2.213267 3.602866 190 V 2.224672 3.416957 191 V 2.240049 3.542873 192 V 2.262216 3.629508 193 V 2.270360 3.651260 194 V 2.289272 3.639209 195 V 2.293222 3.754514 196 V 2.315395 3.525261 197 V 2.320496 3.908674 198 V 2.329768 3.723874 199 V 2.369826 4.001055 200 V 2.370772 3.594491 201 V 2.390196 3.757091 202 V 2.404841 3.761112 203 V 2.445550 3.765268 204 V 2.453612 3.689030 205 V 2.463293 3.699888 206 V 2.471330 3.744036 207 V 2.497248 3.905094 208 V 2.520630 3.864436 209 V 2.526393 3.716635 210 V 2.584130 3.976483 211 V 2.586796 4.003219 212 V 2.590543 3.998979 213 V 2.601472 3.968943 214 V 2.609967 3.938312 215 V 2.645164 4.451481 216 V 2.651387 4.090950 217 V 2.708252 4.026096 218 V 2.733359 4.212195 219 V 2.741014 4.258576 220 V 2.766225 4.247117 221 V 2.810058 4.315258 222 V 2.897812 4.457507 223 V 2.950084 4.622241 224 V 2.998389 4.672930 225 V 3.026778 4.919351 226 V 3.051089 4.830441 227 V 3.062485 4.962957 228 V 3.064537 4.857731 229 V 3.091697 4.946339 230 V 3.113192 4.995337 231 V 3.185438 5.246620 232 V 3.194588 4.964662 233 V 3.212970 4.967860 234 V 3.244135 4.990305 235 V 3.251105 5.019229 236 V 3.400029 5.435158 237 V 3.421929 5.498592 238 V 3.917373 10.541420 239 V 3.986230 10.232082 240 V 4.072059 10.229057 241 V 4.114349 9.988175 242 V 4.166969 9.947267 243 V 4.169866 12.351621 244 V 4.255416 11.581138 245 V 4.264944 10.160016 246 V 4.329930 10.800836 247 V 4.441992 10.213235 248 V 4.468679 10.539830 249 V 4.655737 10.879384 Total kinetic energy from orbitals= 8.855156869961D+02 This type of calculation cannot be archived. A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 16:38:13 2013.