Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/29682/Gau-12241.inp -scrdir=/home/scan-user-1/run/29682/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 12242. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 23-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4653435.cx1/rwf ----------------------------------- # RB3LYP/6-31G(d) gfprint pop(full) ----------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0.36 -0.505 0.5391 C 0 1.869 -0.3549 0.3967 C 0 -0.0498 -1.1319 1.86 C 0 2.2969 0.5059 -0.7534 C 0 -0.5519 0.5366 -0.1332 C 0 0.0919 1.675 -0.9139 C 0 -1.8603 0.9369 0.525 C 0 1.5051 1.4099 -1.3374 C 0 -1.3756 -0.679 2.3894 C 0 -2.1665 0.2242 1.8062 C 0 -0.4236 -0.8689 -0.7234 Cl 0 -1.7833 -1.9537 -0.5607 H 0 2.2834 0.0872 1.331 H 0 2.324 -1.3641 0.3071 H 0 -0.071 -2.2394 1.7356 H 0 0.7229 -0.9296 2.6334 H 0 1.8571 2.0282 -2.1625 H 0 3.3249 0.3521 -1.0798 H 0 0.0864 2.5971 -0.2896 H 0 -0.5354 1.9023 -1.8017 H 0 -1.8678 2.0309 0.7232 H 0 -2.6904 0.7543 -0.1961 H 0 -1.667 -1.1616 3.3233 H 0 -3.1239 0.5023 2.249 H 0 0.0935 -1.029 -1.6731 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360000 -0.505000 0.539100 2 6 0 1.869000 -0.354900 0.396700 3 6 0 -0.049800 -1.131900 1.860000 4 6 0 2.296900 0.505900 -0.753400 5 6 0 -0.551900 0.536600 -0.133200 6 6 0 0.091900 1.675000 -0.913900 7 6 0 -1.860300 0.936900 0.525000 8 6 0 1.505100 1.409900 -1.337400 9 6 0 -1.375600 -0.679000 2.389400 10 6 0 -2.166500 0.224200 1.806200 11 6 0 -0.423600 -0.868900 -0.723400 12 17 0 -1.783300 -1.953700 -0.560700 13 1 0 2.283400 0.087200 1.331000 14 1 0 2.324000 -1.364100 0.307100 15 1 0 -0.071000 -2.239400 1.735600 16 1 0 0.722900 -0.929600 2.633400 17 1 0 1.857100 2.028200 -2.162500 18 1 0 3.324900 0.352100 -1.079800 19 1 0 0.086400 2.597100 -0.289600 20 1 0 -0.535400 1.902300 -1.801700 21 1 0 -1.867800 2.030900 0.723200 22 1 0 -2.690400 0.754300 -0.196100 23 1 0 -1.667000 -1.161600 3.323300 24 1 0 -3.123900 0.502300 2.249000 25 1 0 0.093500 -1.029000 -1.673100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523118 0.000000 3 C 1.518459 2.535107 0.000000 4 C 2.538515 1.498935 3.875468 0.000000 5 C 1.538987 2.633690 2.647422 2.915691 0.000000 6 C 2.633531 2.999375 3.948834 2.500916 1.523130 7 C 2.647453 3.948783 3.056153 4.370627 1.518347 8 C 2.915364 2.500809 4.370564 1.336121 2.538503 9 C 2.542871 3.821429 1.497708 4.976790 2.918848 10 C 2.918986 4.313619 2.514423 5.152945 2.542794 11 C 1.529823 2.602851 2.623519 3.048294 1.529780 12 Cl 2.811054 4.100253 3.088716 4.768102 2.810818 13 H 2.162701 1.113596 2.685120 2.126080 3.222541 14 H 2.156194 1.110647 2.846110 2.149952 3.475245 15 H 2.150701 3.017879 1.114666 4.397584 3.380807 16 H 2.167504 2.578110 1.111817 4.001069 3.380671 17 H 3.994628 3.496972 5.459213 2.120468 3.485141 18 H 3.485124 2.190787 4.715218 1.089484 3.994956 19 H 3.222518 3.516102 4.306364 3.078074 2.162764 20 H 3.475080 3.963465 4.780191 3.327280 2.156224 21 H 3.380499 4.445483 3.821092 4.674473 2.167475 22 H 3.381020 4.729679 3.841623 5.024485 2.150472 23 H 3.505941 4.660370 2.181161 5.925584 4.009330 24 H 4.009485 5.393965 3.503145 6.196732 3.505886 25 H 2.288979 2.809072 3.537502 2.838439 2.288872 6 7 8 9 10 6 C 0.000000 7 C 2.535017 0.000000 8 C 1.498921 3.875330 0.000000 9 C 4.313544 2.514370 5.152764 0.000000 10 C 3.821536 1.497723 4.976821 1.334697 0.000000 11 C 2.602587 2.623647 3.047919 3.260658 3.260590 12 Cl 4.099828 3.088728 4.767666 3.239471 3.239183 13 H 3.516157 4.306028 3.078254 3.885300 4.477298 14 H 3.963488 4.780214 3.327169 4.300276 4.993455 15 H 4.729579 3.841358 5.024421 2.136418 3.235032 16 H 4.445834 3.821269 4.674650 2.127449 3.219339 17 H 2.190818 4.715152 1.089490 6.204762 5.932483 18 H 3.497124 5.459274 2.120606 5.932387 6.204904 19 H 1.113575 2.685047 2.126038 4.477423 3.885690 20 H 1.110567 2.846206 2.149808 4.993432 4.300401 21 H 2.578214 1.111834 4.001021 3.219012 2.127505 22 H 3.017303 1.114627 4.397112 3.235407 2.136512 23 H 5.393875 3.503077 6.196528 1.090865 2.114600 24 H 4.660529 2.181224 5.925677 2.114648 1.090883 25 H 2.808559 3.537477 2.837876 4.334127 4.334010 11 12 13 14 15 11 C 0.000000 12 Cl 1.747011 0.000000 13 H 3.530232 4.927662 0.000000 14 H 2.975980 4.239177 1.776595 0.000000 15 H 2.837125 2.878644 3.334662 2.922805 0.000000 16 H 3.547711 4.187134 2.272727 2.857268 1.775359 17 H 3.958003 5.627948 4.019173 4.221921 6.093042 18 H 3.958423 5.628489 2.639479 2.422939 5.116101 19 H 3.530076 4.927378 3.708470 4.588465 5.245755 20 H 2.975698 4.238640 4.588467 4.826238 5.466428 21 H 3.547845 4.187192 4.623835 5.410208 4.742247 22 H 2.837465 2.879067 5.245545 5.466721 4.422099 23 H 4.243524 3.965653 4.597219 5.006651 2.495929 24 H 4.243462 3.965294 5.500357 6.077338 4.135299 25 H 1.093140 2.369574 3.881518 3.001435 3.620962 16 17 18 19 20 16 H 0.000000 17 H 5.747665 0.000000 18 H 4.711795 2.477093 0.000000 19 H 4.624573 2.639466 4.018995 0.000000 20 H 5.410461 2.422826 4.222106 1.776465 0.000000 21 H 4.373231 4.711916 5.747461 2.272717 2.857787 22 H 4.742595 5.115594 6.093154 3.333957 2.922307 23 H 2.498281 7.258657 6.826247 5.500480 6.077304 24 H 4.122617 6.826424 7.258822 4.597685 5.006846 25 H 4.353386 3.563182 3.563901 3.881073 3.000762 21 22 23 24 25 21 H 0.000000 22 H 1.775244 0.000000 23 H 4.122244 4.135722 0.000000 24 H 2.498494 2.495985 2.458707 0.000000 25 H 4.353383 3.621020 5.299147 5.299001 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 0.268286 0.769997 -0.166565 2 6 0 1.598918 1.500498 -0.291772 3 6 0 -0.885294 1.530516 -0.796311 4 6 0 2.794598 0.667816 0.060072 5 6 0 0.268051 -0.768983 -0.171056 6 6 0 1.598659 -1.498865 -0.300208 7 6 0 -0.885337 -1.525623 -0.805540 8 6 0 2.794318 -0.668301 0.056618 9 6 0 -1.975693 0.671479 -1.358640 10 6 0 -1.975933 -0.663212 -1.362336 11 6 0 0.020223 -0.003287 1.129913 12 17 0 -1.598581 -0.005346 1.786811 13 1 0 1.723944 1.858009 -1.338983 14 1 0 1.569797 2.412154 0.341926 15 1 0 -1.322357 2.211008 -0.029247 16 1 0 -0.508159 2.191614 -1.606777 17 1 0 3.688427 -1.239504 0.304177 18 1 0 3.688768 1.237580 0.310680 19 1 0 1.723918 -1.850446 -1.349375 20 1 0 1.569486 -2.414065 0.328217 21 1 0 -0.508178 -2.181597 -1.620172 22 1 0 -1.322061 -2.211071 -0.042764 23 1 0 -2.809429 1.234773 -1.780030 24 1 0 -2.809814 -1.223924 -1.786918 25 1 0 0.766757 -0.005849 1.928434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2697454 0.7203049 0.7021274 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.506987727544 1.455083239150 -0.314761801595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.506987727544 1.455083239150 -0.314761801595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.506987727544 1.455083239150 -0.314761801595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.506987727544 1.455083239150 -0.314761801595 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.021516925698 2.835529974319 -0.551369033972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.021516925698 2.835529974319 -0.551369033972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.021516925698 2.835529974319 -0.551369033972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.021516925698 2.835529974319 -0.551369033972 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.672963302807 2.892255562742 -1.504808959822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.672963302807 2.892255562742 -1.504808959822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.672963302807 2.892255562742 -1.504808959822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.672963302807 2.892255562742 -1.504808959822 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.281025217190 1.261988704311 0.113519485448 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.281025217190 1.261988704311 0.113519485448 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.281025217190 1.261988704311 0.113519485448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.281025217190 1.261988704311 0.113519485448 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.506542654617 -1.453167360240 -0.323248139303 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.506542654617 -1.453167360240 -0.323248139303 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.506542654617 -1.453167360240 -0.323248139303 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.506542654617 -1.453167360240 -0.323248139303 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.021026820992 -2.832445026340 -0.567311421601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.021026820992 -2.832445026340 -0.567311421601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.021026820992 -2.832445026340 -0.567311421601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.021026820992 -2.832445026340 -0.567311421601 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.673044295580 -2.883009527143 -1.522250253597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -1.673044295580 -2.883009527143 -1.522250253597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -1.673044295580 -2.883009527143 -1.522250253597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.673044295580 -2.883009527143 -1.522250253597 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 5.280496403167 -1.262905511018 0.106991674694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 30 SP 3 bf 107 - 110 5.280496403167 -1.262905511018 0.106991674694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 31 SP 1 bf 111 - 114 5.280496403167 -1.262905511018 0.106991674694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 5.280496403167 -1.262905511018 0.106991674694 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 -3.733518665337 1.268911848532 -2.567458393487 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 -3.733518665337 1.268911848532 -2.567458393487 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 -3.733518665337 1.268911848532 -2.567458393487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 -3.733518665337 1.268911848532 -2.567458393487 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 -3.733972157880 -1.253289683608 -2.574441516739 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 38 SP 3 bf 137 - 140 -3.733972157880 -1.253289683608 -2.574441516739 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 39 SP 1 bf 141 - 144 -3.733972157880 -1.253289683608 -2.574441516739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 -3.733972157880 -1.253289683608 -2.574441516739 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 41 S 6 bf 151 - 151 0.038216462706 -0.006212428762 2.135225990084 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 42 SP 3 bf 152 - 155 0.038216462706 -0.006212428762 2.135225990084 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 43 SP 1 bf 156 - 159 0.038216462706 -0.006212428762 2.135225990084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 44 D 1 bf 160 - 165 0.038216462706 -0.006212428762 2.135225990084 0.8000000000D+00 0.1000000000D+01 Atom Cl12 Shell 45 S 6 bf 166 - 166 -3.020880366551 -0.010102757075 3.376582976578 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl12 Shell 46 SP 6 bf 167 - 170 -3.020880366551 -0.010102757075 3.376582976578 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl12 Shell 47 SP 3 bf 171 - 174 -3.020880366551 -0.010102757075 3.376582976578 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl12 Shell 48 SP 1 bf 175 - 178 -3.020880366551 -0.010102757075 3.376582976578 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl12 Shell 49 D 1 bf 179 - 184 -3.020880366551 -0.010102757075 3.376582976578 0.7500000000D+00 0.1000000000D+01 Atom H13 Shell 50 S 3 bf 185 - 185 3.257781959056 3.511129053947 -2.530310390199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 51 S 1 bf 186 - 186 3.257781959056 3.511129053947 -2.530310390199 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 52 S 3 bf 187 - 187 2.966486835898 4.558310032993 0.646146747300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 53 S 1 bf 188 - 188 2.966486835898 4.558310032993 0.646146747300 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 54 S 3 bf 189 - 189 -2.498893353330 4.178199437325 -0.055268233731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 55 S 1 bf 190 - 190 -2.498893353330 4.178199437325 -0.055268233731 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 56 S 3 bf 191 - 191 -0.960280771038 4.141550360795 -3.036368814024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 57 S 1 bf 192 - 192 -0.960280771038 4.141550360795 -3.036368814024 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 58 S 3 bf 193 - 193 6.970117247834 -2.342322221778 0.574811418402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 59 S 1 bf 194 - 194 6.970117247834 -2.342322221778 0.574811418402 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 195 - 195 6.970760757926 2.338688068064 0.587099911458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 196 - 196 6.970760757926 2.338688068064 0.587099911458 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 62 S 3 bf 197 - 197 3.257733176724 -3.496836517386 -2.549948551457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 63 S 1 bf 198 - 198 3.257733176724 -3.496836517386 -2.549948551457 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 64 S 3 bf 199 - 199 2.965898873557 -4.561921524246 0.620240023093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 65 S 1 bf 200 - 200 2.965898873557 -4.561921524246 0.620240023093 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 66 S 3 bf 201 - 201 -0.960316792071 -4.122620082551 -3.061681325932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 67 S 1 bf 202 - 202 -0.960316792071 -4.122620082551 -3.061681325932 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 68 S 3 bf 203 - 203 -2.498333940190 -4.178317838287 -0.080812477454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 69 S 1 bf 204 - 204 -2.498333940190 -4.178317838287 -0.080812477454 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 70 S 3 bf 205 - 205 -5.309052259842 2.333383286993 -3.363769503923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 71 S 1 bf 206 - 206 -5.309052259842 2.333383286993 -3.363769503923 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 72 S 3 bf 207 - 207 -5.309779301736 -2.312881753729 -3.376786372846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 73 S 1 bf 208 - 208 -5.309779301736 -2.312881753729 -3.376786372846 0.1612777588D+00 0.1000000000D+01 Atom H25 Shell 74 S 3 bf 209 - 209 1.448961056723 -0.011052183533 3.644211186821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H25 Shell 75 S 1 bf 210 - 210 1.448961056723 -0.011052183533 3.644211186821 0.1612777588D+00 0.1000000000D+01 There are 210 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. 210 basis functions, 412 primitive gaussians, 210 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 815.3410767698 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 210 RedAO= T NBF= 210 NBsUse= 210 1.00D-06 NBFU= 210 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250492856. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.128776469 A.U. after 14 cycles Convg = 0.3057D-08 -V/T = 2.0064 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52736 -10.23610 -10.20638 -10.20617 -10.19471 Alpha occ. eigenvalues -- -10.19469 -10.18988 -10.18988 -10.18695 -10.18609 Alpha occ. eigenvalues -- -10.17794 -10.17707 -9.44430 -7.20815 -7.19850 Alpha occ. eigenvalues -- -7.19829 -0.90586 -0.82787 -0.80064 -0.77335 Alpha occ. eigenvalues -- -0.76300 -0.71623 -0.66875 -0.64116 -0.58877 Alpha occ. eigenvalues -- -0.56453 -0.51048 -0.50360 -0.47501 -0.47336 Alpha occ. eigenvalues -- -0.46398 -0.44329 -0.43855 -0.42801 -0.40006 Alpha occ. eigenvalues -- -0.39669 -0.38179 -0.37771 -0.37318 -0.35965 Alpha occ. eigenvalues -- -0.35697 -0.33544 -0.30283 -0.29819 -0.27209 Alpha occ. eigenvalues -- -0.25358 -0.24117 -0.23004 Alpha virt. eigenvalues -- 0.01838 0.03736 0.05151 0.08666 0.09918 Alpha virt. eigenvalues -- 0.11061 0.11929 0.12055 0.13811 0.15302 Alpha virt. eigenvalues -- 0.15638 0.16030 0.17353 0.18610 0.18850 Alpha virt. eigenvalues -- 0.19743 0.20695 0.21296 0.22228 0.23472 Alpha virt. eigenvalues -- 0.25696 0.27091 0.27654 0.27978 0.30332 Alpha virt. eigenvalues -- 0.34561 0.40396 0.41764 0.43674 0.46408 Alpha virt. eigenvalues -- 0.46547 0.49567 0.50035 0.50612 0.51242 Alpha virt. eigenvalues -- 0.52217 0.52857 0.55409 0.56635 0.58222 Alpha virt. eigenvalues -- 0.58847 0.60180 0.60558 0.61925 0.63779 Alpha virt. eigenvalues -- 0.64949 0.65989 0.67275 0.67485 0.68381 Alpha virt. eigenvalues -- 0.69692 0.70517 0.70932 0.71218 0.75400 Alpha virt. eigenvalues -- 0.79643 0.80403 0.81838 0.81848 0.85289 Alpha virt. eigenvalues -- 0.86265 0.86367 0.87151 0.87935 0.88792 Alpha virt. eigenvalues -- 0.89501 0.89930 0.91463 0.92257 0.93272 Alpha virt. eigenvalues -- 0.94439 0.94572 0.94745 0.95349 0.95766 Alpha virt. eigenvalues -- 0.97684 0.99992 1.01083 1.02749 1.10016 Alpha virt. eigenvalues -- 1.11127 1.11529 1.13039 1.13839 1.14634 Alpha virt. eigenvalues -- 1.20898 1.22085 1.23519 1.33192 1.34095 Alpha virt. eigenvalues -- 1.36033 1.42162 1.47520 1.49430 1.54146 Alpha virt. eigenvalues -- 1.55728 1.56320 1.63921 1.68717 1.69927 Alpha virt. eigenvalues -- 1.72531 1.76875 1.77581 1.81123 1.82379 Alpha virt. eigenvalues -- 1.83965 1.86303 1.88699 1.91269 1.92152 Alpha virt. eigenvalues -- 1.92244 1.95847 1.95941 1.99861 2.04013 Alpha virt. eigenvalues -- 2.04098 2.05247 2.06962 2.08969 2.13318 Alpha virt. eigenvalues -- 2.14970 2.18541 2.21129 2.25178 2.27884 Alpha virt. eigenvalues -- 2.29078 2.29855 2.30783 2.32013 2.36426 Alpha virt. eigenvalues -- 2.36762 2.44961 2.45617 2.48839 2.51937 Alpha virt. eigenvalues -- 2.52863 2.56000 2.57388 2.57628 2.58828 Alpha virt. eigenvalues -- 2.60861 2.68653 2.73837 2.73956 2.78239 Alpha virt. eigenvalues -- 2.81049 2.89189 2.98132 3.08106 3.14846 Alpha virt. eigenvalues -- 4.06375 4.15446 4.19937 4.21461 4.26552 Alpha virt. eigenvalues -- 4.30336 4.37989 4.41349 4.44321 4.55327 Alpha virt. eigenvalues -- 4.63182 4.82502 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52736 -10.23610 -10.20638 -10.20617 -10.19471 1 1 C 1S 0.00000 0.00356 0.72297 -0.68100 -0.00948 2 2S 0.00003 -0.00006 0.03664 -0.03520 -0.00088 3 2PX 0.00002 0.00008 -0.00007 0.00002 -0.00018 4 2PY 0.00002 -0.00008 -0.00054 0.00041 -0.00007 5 2PZ -0.00002 -0.00007 0.00036 -0.00022 0.00001 6 3S -0.00019 0.00483 -0.01346 0.02456 0.00641 7 3PX -0.00001 -0.00123 0.00062 0.00015 0.00443 8 3PY -0.00004 -0.00007 0.00114 -0.00511 0.00075 9 3PZ -0.00006 0.00217 -0.00282 -0.00050 -0.00044 10 4XX -0.00002 -0.00014 -0.00623 0.00581 -0.00024 11 4YY -0.00001 -0.00031 -0.00651 0.00557 -0.00014 12 4ZZ -0.00002 -0.00038 -0.00641 0.00565 -0.00012 13 4XY -0.00001 -0.00006 0.00000 -0.00001 -0.00014 14 4XZ 0.00002 0.00000 0.00006 0.00003 0.00001 15 4YZ 0.00001 0.00013 0.00000 0.00009 0.00002 16 2 C 1S 0.00000 -0.00011 0.00676 -0.00658 0.96182 17 2S -0.00001 -0.00020 0.00011 0.00009 0.04902 18 2PX -0.00001 0.00006 0.00010 0.00003 0.00003 19 2PY 0.00000 0.00009 0.00012 0.00005 -0.00006 20 2PZ 0.00000 -0.00006 -0.00003 -0.00005 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1S 0.00197 -0.00565 -0.00578 0.00054 0.00004 200 2S 0.00182 -0.00846 -0.01527 0.00145 0.00016 201 21 H 1S -0.00248 -0.00043 -0.00457 0.00097 -0.00117 202 2S -0.00596 -0.00162 -0.01373 0.00044 -0.00166 203 22 H 1S 0.00919 0.00210 -0.00184 -0.00121 0.00217 204 2S 0.00660 -0.02095 -0.01340 -0.00027 0.00246 205 23 H 1S -0.00445 0.00114 0.00138 0.00036 -0.00009 206 2S -0.00673 -0.00084 -0.00260 0.00025 -0.00009 207 24 H 1S -0.00445 -0.00114 0.00138 0.00036 -0.00008 208 2S -0.00673 0.00086 -0.00259 0.00026 -0.00008 209 25 H 1S -0.04721 0.00012 -0.03652 0.00744 -0.00040 210 2S -0.05703 0.00022 -0.06932 0.00030 0.00106 181 182 183 184 185 181 5ZZ 0.00152 182 5XY 0.00000 0.00215 183 5XZ -0.00005 0.00000 0.00318 184 5YZ 0.00000 -0.00088 0.00000 0.00044 185 13 H 1S 0.00070 0.00272 -0.00092 -0.00132 0.21339 186 2S 0.00093 0.00495 -0.00064 -0.00215 0.17163 187 14 H 1S -0.00033 -0.00128 0.00107 0.00059 -0.02333 188 2S -0.00112 -0.00072 0.00216 0.00030 -0.05203 189 15 H 1S -0.00122 -0.00192 0.00159 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0.00209 209 25 H 1S -0.00606 -0.00003 0.00891 0.00002 0.00204 210 2S -0.00265 -0.00002 0.00792 0.00001 0.00815 186 187 188 189 190 186 2S 0.16061 187 14 H 1S -0.05102 0.21377 188 2S -0.06225 0.17465 0.16748 189 15 H 1S -0.00133 -0.00144 0.00990 0.21188 190 2S -0.00531 0.00665 0.02059 0.16953 0.16170 191 16 H 1S 0.00895 -0.00165 -0.00028 -0.02258 -0.04901 192 2S 0.02783 -0.00188 -0.00362 -0.05127 -0.05992 193 17 H 1S -0.00778 -0.00717 -0.01561 0.00045 -0.00177 194 2S -0.01739 -0.01567 -0.02227 0.00150 -0.00116 195 18 H 1S 0.00434 -0.01919 -0.01873 0.00134 0.00255 196 2S 0.01280 -0.01550 -0.01431 0.00565 0.00872 197 19 H 1S 0.01211 -0.00720 -0.01433 0.00099 0.00080 198 2S 0.01276 -0.01072 -0.02113 0.00092 0.00109 199 20 H 1S -0.01071 0.00761 0.01680 0.00537 0.01242 200 2S -0.02112 0.01680 0.03386 0.01527 0.02689 201 21 H 1S -0.00429 0.00151 0.00003 -0.00762 -0.01372 202 2S -0.00611 0.00144 -0.00224 -0.00855 -0.01676 203 22 H 1S 0.00092 0.00537 0.01528 0.01029 0.02123 204 2S 0.00108 0.01243 0.02691 0.02123 0.03681 205 23 H 1S -0.00465 -0.00051 0.00014 -0.01314 -0.01032 206 2S -0.00840 0.00332 0.00633 -0.00544 -0.00172 207 24 H 1S 0.00099 0.00091 -0.00054 -0.00510 -0.01105 208 2S 0.00207 0.00266 0.00160 -0.01382 -0.01762 209 25 H 1S 0.00549 0.00313 0.01471 0.00509 0.01401 210 2S 0.01172 0.00517 0.01448 0.00737 0.01704 191 192 193 194 195 191 16 H 1S 0.21383 192 2S 0.17213 0.16038 193 17 H 1S 0.00090 -0.00045 0.21688 194 2S 0.00134 -0.00117 0.17396 0.16058 195 18 H 1S -0.00328 -0.00296 -0.02486 -0.02955 0.21688 196 2S -0.00561 -0.00428 -0.02955 -0.03649 0.17395 197 19 H 1S -0.00174 -0.00205 -0.00290 0.00593 -0.00337 198 2S -0.00429 -0.00610 0.00433 0.01279 -0.00776 199 20 H 1S 0.00152 0.00145 -0.01920 -0.01551 -0.00718 200 2S 0.00005 -0.00222 -0.01873 -0.01430 -0.01562 201 21 H 1S 0.00673 0.00946 -0.00328 -0.00561 0.00090 202 2S 0.00946 0.01177 -0.00296 -0.00428 -0.00044 203 22 H 1S -0.00761 -0.00854 0.00134 0.00564 0.00045 204 2S -0.01371 -0.01674 0.00255 0.00872 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0.00000 0.00000 0.00000 0.00000 0.00000 194 2S -0.00017 0.00000 -0.00013 0.00000 0.00000 195 18 H 1S 0.00011 -0.00002 -0.00079 0.00000 0.00000 196 2S 0.00172 -0.00066 -0.00264 0.00000 0.00000 197 19 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 198 2S 0.00024 0.00000 -0.00005 0.00000 0.00000 199 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S -0.00005 0.00000 0.00004 0.00000 0.00000 201 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 0.00000 0.00000 0.00000 -0.00003 203 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 204 2S 0.00000 0.00000 0.00000 0.00000 0.00013 205 23 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 206 2S -0.00002 0.00000 0.00000 -0.00019 -0.00029 207 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 208 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 209 25 H 1S 0.00000 0.00000 0.00014 0.00000 0.00002 210 2S 0.00015 0.00005 0.00108 0.00001 0.00039 191 192 193 194 195 191 16 H 1S 0.21383 192 2S 0.11331 0.16038 193 17 H 1S 0.00000 0.00000 0.21688 194 2S 0.00000 0.00000 0.11452 0.16058 195 18 H 1S 0.00000 0.00000 -0.00001 -0.00110 0.21688 196 2S 0.00000 -0.00001 -0.00110 -0.00623 0.11451 197 19 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 198 2S 0.00000 -0.00001 0.00011 0.00172 0.00000 199 20 H 1S 0.00000 0.00000 -0.00002 -0.00066 0.00000 200 2S 0.00000 0.00000 -0.00079 -0.00264 0.00000 201 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00005 0.00000 -0.00001 0.00000 203 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 204 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 205 23 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 206 2S -0.00024 -0.00048 0.00000 0.00000 0.00000 207 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 208 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 209 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 -0.00004 -0.00001 -0.00014 -0.00001 196 197 198 199 200 196 2S 0.16056 197 19 H 1S 0.00000 0.21340 198 2S -0.00017 0.11298 0.16060 199 20 H 1S 0.00000 -0.00044 -0.00766 0.21378 200 2S -0.00013 -0.00781 -0.02509 0.11497 0.16748 201 21 H 1S 0.00000 -0.00001 0.00053 0.00000 0.00000 202 2S 0.00000 0.00078 0.00629 -0.00003 -0.00035 203 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00012 204 2S 0.00000 0.00001 -0.00022 0.00008 0.00176 205 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 206 2S 0.00000 0.00000 0.00000 0.00000 0.00000 207 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 208 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 209 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 210 2S -0.00014 0.00000 0.00015 0.00005 0.00108 201 202 203 204 205 201 21 H 1S 0.21382 202 2S 0.11331 0.16038 203 22 H 1S -0.00042 -0.00771 0.21188 204 2S -0.00737 -0.02419 0.11161 0.16173 205 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.21715 206 2S 0.00000 -0.00014 0.00000 -0.00013 0.11618 207 24 H 1S -0.00001 -0.00028 -0.00001 -0.00037 -0.00002 208 2S -0.00024 -0.00048 -0.00019 -0.00029 -0.00119 209 25 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 210 2S 0.00000 -0.00004 0.00001 0.00039 0.00000 206 207 208 209 210 206 2S 0.16504 207 24 H 1S -0.00119 0.21715 208 2S -0.00666 0.11618 0.16503 209 25 H 1S 0.00000 0.00000 0.00000 0.21142 210 2S 0.00000 0.00000 0.00000 0.09669 0.12918 Gross orbital populations: 1 1 1 C 1S 1.99244 2 2S 0.68667 3 2PX 0.71499 4 2PY 0.68421 5 2PZ 0.68655 6 3S 0.50276 7 3PX 0.21753 8 3PY 0.16042 9 3PZ 0.23146 10 4XX 0.00017 11 4YY 0.00303 12 4ZZ -0.00856 13 4XY 0.01019 14 4XZ 0.00627 15 4YZ 0.01077 16 2 C 1S 1.99219 17 2S 0.68173 18 2PX 0.69777 19 2PY 0.70599 20 2PZ 0.70959 21 3S 0.59427 22 3PX 0.25719 23 3PY 0.31808 24 3PZ 0.33828 25 4XX -0.00242 26 4YY 0.00070 27 4ZZ 0.00576 28 4XY 0.00900 29 4XZ 0.00500 30 4YZ 0.01010 31 3 C 1S 1.99223 32 2S 0.68026 33 2PX 0.70593 34 2PY 0.70382 35 2PZ 0.70744 36 3S 0.60238 37 3PX 0.27435 38 3PY 0.33085 39 3PZ 0.31557 40 4XX -0.00308 41 4YY -0.00202 42 4ZZ 0.00103 43 4XY 0.01045 44 4XZ 0.00908 45 4YZ 0.01262 46 4 C 1S 1.99190 47 2S 0.70601 48 2PX 0.71044 49 2PY 0.76752 50 2PZ 0.58167 51 3S 0.52387 52 3PX 0.23224 53 3PY 0.18116 54 3PZ 0.41380 55 4XX 0.00379 56 4YY 0.00329 57 4ZZ -0.02269 58 4XY 0.01428 59 4XZ 0.00249 60 4YZ 0.00736 61 5 C 1S 1.99244 62 2S 0.68667 63 2PX 0.71500 64 2PY 0.68440 65 2PZ 0.68640 66 3S 0.50273 67 3PX 0.21760 68 3PY 0.16140 69 3PZ 0.23042 70 4XX 0.00017 71 4YY 0.00294 72 4ZZ -0.00842 73 4XY 0.01016 74 4XZ 0.00630 75 4YZ 0.01072 76 6 C 1S 1.99219 77 2S 0.68174 78 2PX 0.69777 79 2PY 0.70606 80 2PZ 0.70956 81 3S 0.59422 82 3PX 0.25719 83 3PY 0.31814 84 3PZ 0.33818 85 4XX -0.00242 86 4YY 0.00079 87 4ZZ 0.00580 88 4XY 0.00898 89 4XZ 0.00502 90 4YZ 0.00998 91 7 C 1S 1.99223 92 2S 0.68027 93 2PX 0.70595 94 2PY 0.70392 95 2PZ 0.70736 96 3S 0.60232 97 3PX 0.27434 98 3PY 0.33096 99 3PZ 0.31542 100 4XX -0.00309 101 4YY -0.00201 102 4ZZ 0.00104 103 4XY 0.01046 104 4XZ 0.00908 105 4YZ 0.01261 106 8 C 1S 1.99190 107 2S 0.70601 108 2PX 0.71044 109 2PY 0.76756 110 2PZ 0.58164 111 3S 0.52391 112 3PX 0.23224 113 3PY 0.18133 114 3PZ 0.41368 115 4XX 0.00379 116 4YY 0.00330 117 4ZZ -0.02268 118 4XY 0.01429 119 4XZ 0.00248 120 4YZ 0.00734 121 9 C 1S 1.99190 122 2S 0.70707 123 2PX 0.68707 124 2PY 0.76653 125 2PZ 0.60591 126 3S 0.51053 127 3PX 0.25004 128 3PY 0.18133 129 3PZ 0.38520 130 4XX -0.00137 131 4YY 0.00347 132 4ZZ -0.01928 133 4XY 0.01324 134 4XZ 0.00389 135 4YZ 0.00877 136 10 C 1S 1.99190 137 2S 0.70707 138 2PX 0.68708 139 2PY 0.76647 140 2PZ 0.60595 141 3S 0.51057 142 3PX 0.25003 143 3PY 0.18115 144 3PZ 0.38538 145 4XX -0.00137 146 4YY 0.00345 147 4ZZ -0.01927 148 4XY 0.01323 149 4XZ 0.00391 150 4YZ 0.00877 151 11 C 1S 1.99210 152 2S 0.68183 153 2PX 0.60012 154 2PY 0.76149 155 2PZ 0.69134 156 3S 0.63575 157 3PX 0.26270 158 3PY 0.38873 159 3PZ 0.24113 160 4XX 0.00991 161 4YY -0.01732 162 4ZZ 0.01357 163 4XY 0.00547 164 4XZ 0.01566 165 4YZ 0.01086 166 12 Cl 1S 1.99865 167 2S 1.98798 168 2PX 1.98900 169 2PY 1.99233 170 2PZ 1.99168 171 3S 1.45752 172 3PX 1.02492 173 3PY 1.31566 174 3PZ 1.27685 175 4S 0.53430 176 4PX 0.28217 177 4PY 0.64083 178 4PZ 0.56312 179 5XX 0.00850 180 5YY -0.02108 181 5ZZ -0.01760 182 5XY 0.00609 183 5XZ 0.00969 184 5YZ 0.00132 185 13 H 1S 0.52300 186 2S 0.32502 187 14 H 1S 0.52540 188 2S 0.32979 189 15 H 1S 0.52065 190 2S 0.32002 191 16 H 1S 0.52459 192 2S 0.32996 193 17 H 1S 0.53266 194 2S 0.34197 195 18 H 1S 0.53266 196 2S 0.34196 197 19 H 1S 0.52300 198 2S 0.32501 199 20 H 1S 0.52543 200 2S 0.32976 201 21 H 1S 0.52458 202 2S 0.32995 203 22 H 1S 0.52067 204 2S 0.32003 205 23 H 1S 0.53298 206 2S 0.34745 207 24 H 1S 0.53297 208 2S 0.34745 209 25 H 1S 0.52163 210 2S 0.28714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967324 0.375901 0.372731 -0.036063 0.358834 -0.029827 2 C 0.375901 5.078586 -0.036259 0.371148 -0.029807 -0.028937 3 C 0.372731 -0.036259 5.112702 0.003811 -0.032916 0.002680 4 C -0.036063 0.371148 0.003811 4.871515 -0.011900 -0.040818 5 C 0.358834 -0.029807 -0.032916 -0.011900 4.967253 0.375854 6 C -0.029827 -0.028937 0.002680 -0.040818 0.375854 5.078594 7 C -0.032892 0.002678 -0.033989 0.000620 0.372800 -0.036269 8 C -0.011892 -0.040826 0.000620 0.705462 -0.036060 0.371163 9 C -0.034242 0.002657 0.364368 -0.000110 -0.005922 0.000384 10 C -0.005946 0.000384 -0.033722 -0.000022 -0.034255 0.002660 11 C 0.177070 -0.029498 -0.027456 -0.002985 0.177187 -0.029511 12 Cl -0.052961 0.002635 -0.005839 0.000095 -0.052984 0.002639 13 H -0.032448 0.357043 -0.008818 -0.035705 -0.003629 0.001651 14 H -0.034160 0.355583 -0.001170 -0.032937 0.005238 0.000292 15 H -0.028706 -0.000572 0.349494 -0.000140 0.003828 -0.000150 16 H -0.040198 -0.006507 0.361388 0.000333 -0.000247 0.000035 17 H 0.000022 0.006102 0.000004 -0.039578 0.004159 -0.052445 18 H 0.004157 -0.052447 -0.000154 0.360915 0.000022 0.006098 19 H -0.003630 0.001650 0.000154 -0.004976 -0.032452 0.357079 20 H 0.005240 0.000292 -0.000124 0.002556 -0.034151 0.355571 21 H -0.000253 0.000035 0.000773 -0.000005 -0.040180 -0.006508 22 H 0.003834 -0.000150 0.000568 -0.000012 -0.028731 -0.000577 23 H 0.004465 -0.000132 -0.055796 0.000002 0.000075 0.000000 24 H 0.000074 0.000000 0.006510 0.000000 0.004464 -0.000132 25 H -0.027536 -0.006328 0.001344 0.005929 -0.027535 -0.006335 7 8 9 10 11 12 1 C -0.032892 -0.011892 -0.034242 -0.005946 0.177070 -0.052961 2 C 0.002678 -0.040826 0.002657 0.000384 -0.029498 0.002635 3 C -0.033989 0.000620 0.364368 -0.033722 -0.027456 -0.005839 4 C 0.000620 0.705462 -0.000110 -0.000022 -0.002985 0.000095 5 C 0.372800 -0.036060 -0.005922 -0.034255 0.177187 -0.052984 6 C -0.036269 0.371163 0.000384 0.002660 -0.029511 0.002639 7 C 5.112643 0.003810 -0.033741 0.364374 -0.027508 -0.005846 8 C 0.003810 4.871559 -0.000022 -0.000110 -0.002976 0.000095 9 C -0.033741 -0.000022 4.840905 0.718089 -0.003611 -0.006473 10 C 0.364374 -0.000110 0.718089 4.840891 -0.003589 -0.006459 11 C -0.027508 -0.002976 -0.003611 -0.003589 5.478888 0.239545 12 Cl -0.005846 0.000095 -0.006473 -0.006459 0.239545 16.956337 13 H 0.000154 -0.004968 0.000145 0.000030 0.006166 -0.000135 14 H -0.000124 0.002551 -0.000018 -0.000009 -0.009195 0.000299 15 H 0.000569 -0.000012 -0.035042 -0.001038 -0.013848 0.007873 16 H 0.000772 -0.000005 -0.033439 -0.000306 0.005214 0.000336 17 H -0.000154 0.360913 0.000000 0.000002 0.000148 0.000004 18 H 0.000004 -0.039567 0.000002 0.000000 0.000148 0.000004 19 H -0.008817 -0.035704 0.000030 0.000145 0.006168 -0.000135 20 H -0.001169 -0.032936 -0.000009 -0.000018 -0.009200 0.000300 21 H 0.361397 0.000333 -0.000319 -0.033436 0.005216 0.000336 22 H 0.349479 -0.000140 -0.001023 -0.035032 -0.013844 0.007870 23 H 0.006511 0.000000 0.359708 -0.037860 -0.000033 0.000155 24 H -0.055788 0.000002 -0.037858 0.359712 -0.000032 0.000155 25 H 0.001345 0.005935 -0.000160 -0.000160 0.370869 -0.045908 13 14 15 16 17 18 1 C -0.032448 -0.034160 -0.028706 -0.040198 0.000022 0.004157 2 C 0.357043 0.355583 -0.000572 -0.006507 0.006102 -0.052447 3 C -0.008818 -0.001170 0.349494 0.361388 0.000004 -0.000154 4 C -0.035705 -0.032937 -0.000140 0.000333 -0.039578 0.360915 5 C -0.003629 0.005238 0.003828 -0.000247 0.004159 0.000022 6 C 0.001651 0.000292 -0.000150 0.000035 -0.052445 0.006098 7 C 0.000154 -0.000124 0.000569 0.000772 -0.000154 0.000004 8 C -0.004968 0.002551 -0.000012 -0.000005 0.360913 -0.039567 9 C 0.000145 -0.000018 -0.035042 -0.033439 0.000000 0.000002 10 C 0.000030 -0.000009 -0.001038 -0.000306 0.000002 0.000000 11 C 0.006166 -0.009195 -0.013848 0.005214 0.000148 0.000148 12 Cl -0.000135 0.000299 0.007873 0.000336 0.000004 0.000004 13 H 0.599977 -0.040981 -0.000208 0.007586 -0.000173 0.001982 14 H -0.040981 0.611197 0.001960 -0.000376 -0.000137 -0.004100 15 H -0.000208 0.001960 0.596779 -0.039675 0.000000 0.000005 16 H 0.007586 -0.000376 -0.039675 0.600834 0.000000 -0.000007 17 H -0.000173 -0.000137 0.000000 0.000000 0.606496 -0.008455 18 H 0.001982 -0.004100 0.000005 -0.000007 -0.008455 0.606468 19 H 0.000269 -0.000050 0.000000 -0.000013 0.001979 -0.000173 20 H -0.000050 0.000042 0.000005 0.000000 -0.004100 -0.000137 21 H -0.000013 0.000000 -0.000026 0.000049 -0.000007 0.000000 22 H 0.000000 0.000005 0.000135 -0.000026 0.000005 0.000000 23 H -0.000019 0.000005 -0.000857 -0.001014 0.000000 0.000000 24 H 0.000000 0.000000 -0.000134 -0.000145 0.000000 0.000000 25 H 0.000161 0.001277 0.000422 -0.000045 -0.000152 -0.000151 19 20 21 22 23 24 1 C -0.003630 0.005240 -0.000253 0.003834 0.004465 0.000074 2 C 0.001650 0.000292 0.000035 -0.000150 -0.000132 0.000000 3 C 0.000154 -0.000124 0.000773 0.000568 -0.055796 0.006510 4 C -0.004976 0.002556 -0.000005 -0.000012 0.000002 0.000000 5 C -0.032452 -0.034151 -0.040180 -0.028731 0.000075 0.004464 6 C 0.357079 0.355571 -0.006508 -0.000577 0.000000 -0.000132 7 C -0.008817 -0.001169 0.361397 0.349479 0.006511 -0.055788 8 C -0.035704 -0.032936 0.000333 -0.000140 0.000000 0.000002 9 C 0.000030 -0.000009 -0.000319 -0.001023 0.359708 -0.037858 10 C 0.000145 -0.000018 -0.033436 -0.035032 -0.037860 0.359712 11 C 0.006168 -0.009200 0.005216 -0.013844 -0.000033 -0.000032 12 Cl -0.000135 0.000300 0.000336 0.007870 0.000155 0.000155 13 H 0.000269 -0.000050 -0.000013 0.000000 -0.000019 0.000000 14 H -0.000050 0.000042 0.000000 0.000005 0.000005 0.000000 15 H 0.000000 0.000005 -0.000026 0.000135 -0.000857 -0.000134 16 H -0.000013 0.000000 0.000049 -0.000026 -0.001014 -0.000145 17 H 0.001979 -0.004100 -0.000007 0.000005 0.000000 0.000000 18 H -0.000173 -0.000137 0.000000 0.000000 0.000000 0.000000 19 H 0.599955 -0.040994 0.007590 -0.000209 0.000000 -0.000019 20 H -0.040994 0.611204 -0.000377 0.001964 0.000000 0.000005 21 H 0.007590 -0.000377 0.600820 -0.039695 -0.000145 -0.001011 22 H -0.000209 0.001964 -0.039695 0.596844 -0.000134 -0.000859 23 H 0.000000 0.000000 -0.000145 -0.000134 0.614556 -0.009066 24 H -0.000019 0.000005 -0.001011 -0.000859 -0.009066 0.614541 25 H 0.000161 0.001278 -0.000045 0.000422 0.000005 0.000005 25 1 C -0.027536 2 C -0.006328 3 C 0.001344 4 C 0.005929 5 C -0.027535 6 C -0.006335 7 C 0.001345 8 C 0.005935 9 C -0.000160 10 C -0.000160 11 C 0.370869 12 Cl -0.045908 13 H 0.000161 14 H 0.001277 15 H 0.000422 16 H -0.000045 17 H -0.000152 18 H -0.000151 19 H 0.000161 20 H 0.001278 21 H -0.000045 22 H 0.000422 23 H 0.000005 24 H 0.000005 25 H 0.533974 Mulliken atomic charges: 1 1 C 0.101102 2 C -0.323231 3 C -0.340909 4 C -0.117137 5 C 0.101054 6 C -0.323191 7 C -0.340860 8 C -0.117224 9 C -0.094299 10 C -0.094325 11 C -0.293335 12 Cl -0.041937 13 H 0.151980 14 H 0.144808 15 H 0.159336 16 H 0.145456 17 H 0.125368 18 H 0.125386 19 H 0.151990 20 H 0.144809 21 H 0.145472 22 H 0.159305 23 H 0.119576 24 H 0.119577 25 H 0.191229 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101102 2 C -0.026443 3 C -0.036116 4 C 0.008250 5 C 0.101054 6 C -0.026391 7 C -0.036084 8 C 0.008143 9 C 0.025276 10 C 0.025252 11 C -0.102106 12 Cl -0.041937 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2004.4103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5709 Y= 0.0034 Z= -1.1975 Tot= 1.9753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.9845 YY= -73.8436 ZZ= -81.1975 XY= -0.0097 XZ= 3.5003 YZ= 0.0212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3093 YY= 3.8316 ZZ= -3.5223 XY= -0.0097 XZ= 3.5003 YZ= 0.0212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7957 YYY= 0.0112 ZZZ= 5.9198 XYY= -0.3134 XXY= 0.0012 XXZ= 0.3183 XZZ= 0.7090 YZZ= -0.0277 YYZ= -1.4740 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1419.0496 YYYY= -641.9511 ZZZZ= -627.5098 XXXY= -0.0115 XXXZ= 10.8314 YYYX= -0.0221 YYYZ= -0.0631 ZZZX= -9.2159 ZZZY= 0.0792 XXYY= -329.0703 XXZZ= -347.7645 YYZZ= -203.3793 XXYZ= 0.0591 YYXZ= 2.3855 ZZXY= 0.0396 N-N= 8.153410767698D+02 E-N=-3.712115853971D+03 KE= 8.814734587374D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.527363 136.906923 2 O -10.236099 15.887017 3 O -10.206379 15.885570 4 O -10.206172 15.891782 5 O -10.194708 15.885607 6 O -10.194695 15.884864 7 O -10.189883 15.885768 8 O -10.189878 15.885146 9 O -10.186949 15.873896 10 O -10.186088 15.887973 11 O -10.177939 15.873869 12 O -10.177068 15.888200 13 O -9.444302 21.546335 14 O -7.208147 20.530532 15 O -7.198498 20.552174 16 O -7.198287 20.550480 17 O -0.905861 1.584118 18 O -0.827872 2.301601 19 O -0.800636 1.553809 20 O -0.773346 1.398450 21 O -0.762998 1.821084 22 O -0.716228 1.451243 23 O -0.668747 1.513189 24 O -0.641159 1.511959 25 O -0.588773 1.421456 26 O -0.564530 1.514048 27 O -0.510481 1.374684 28 O -0.503599 1.060020 29 O -0.475011 1.161442 30 O -0.473358 1.219049 31 O -0.463976 1.194144 32 O -0.443288 1.210557 33 O -0.438554 1.211992 34 O -0.428012 1.088691 35 O -0.400055 1.050590 36 O -0.396691 1.250295 37 O -0.381795 1.242480 38 O -0.377707 1.421187 39 O -0.373178 1.413336 40 O -0.359649 1.263480 41 O -0.356968 1.527061 42 O -0.335444 1.760234 43 O -0.302829 2.121054 44 O -0.298187 1.481944 45 O -0.272089 1.396146 46 O -0.253583 1.895486 47 O -0.241175 1.220731 48 O -0.230038 1.285035 49 V 0.018378 1.280474 50 V 0.037360 1.343662 51 V 0.051514 2.198739 52 V 0.086662 0.968665 53 V 0.099179 1.243892 54 V 0.110606 1.016038 55 V 0.119292 1.096995 56 V 0.120550 1.079164 57 V 0.138106 1.018377 58 V 0.153020 1.080463 59 V 0.156381 1.146442 60 V 0.160300 1.338869 61 V 0.173533 1.064518 62 V 0.186103 1.173332 63 V 0.188497 1.084514 64 V 0.197428 1.207401 65 V 0.206951 1.601520 66 V 0.212956 1.400055 67 V 0.222281 1.721234 68 V 0.234719 1.768760 69 V 0.256959 1.596898 70 V 0.270909 1.551469 71 V 0.276536 1.718034 72 V 0.279775 1.778719 73 V 0.303319 1.563352 74 V 0.345608 1.627583 75 V 0.403960 2.123015 76 V 0.417641 2.260307 77 V 0.436740 2.484986 78 V 0.464077 1.797427 79 V 0.465470 2.503563 80 V 0.495674 1.837070 81 V 0.500354 2.401970 82 V 0.506118 1.912946 83 V 0.512416 2.407564 84 V 0.522167 2.098523 85 V 0.528572 2.000162 86 V 0.554087 2.120867 87 V 0.566352 2.519155 88 V 0.582223 1.927133 89 V 0.588469 2.359103 90 V 0.601802 2.068363 91 V 0.605584 2.365416 92 V 0.619246 1.979074 93 V 0.637791 2.158314 94 V 0.649494 2.209749 95 V 0.659886 2.103478 96 V 0.672749 2.325779 97 V 0.674851 2.591882 98 V 0.683806 2.252559 99 V 0.696918 2.232770 100 V 0.705174 2.568795 101 V 0.709321 2.350023 102 V 0.712183 2.342855 103 V 0.754003 2.451747 104 V 0.796430 2.467814 105 V 0.804026 2.859688 106 V 0.818376 2.650388 107 V 0.818480 2.617750 108 V 0.852885 2.463645 109 V 0.862652 2.715339 110 V 0.863674 2.437145 111 V 0.871514 2.759487 112 V 0.879352 2.312433 113 V 0.887919 2.491951 114 V 0.895009 2.384298 115 V 0.899296 2.583276 116 V 0.914629 2.549807 117 V 0.922574 2.673203 118 V 0.932721 2.466290 119 V 0.944393 2.545648 120 V 0.945718 2.469434 121 V 0.947446 2.557183 122 V 0.953493 2.517695 123 V 0.957661 2.535060 124 V 0.976836 2.409986 125 V 0.999924 2.378976 126 V 1.010827 2.595716 127 V 1.027491 2.394760 128 V 1.100161 2.258287 129 V 1.111273 2.320001 130 V 1.115294 2.915885 131 V 1.130392 2.351645 132 V 1.138388 2.592603 133 V 1.146345 2.530187 134 V 1.208979 2.486107 135 V 1.220846 2.540997 136 V 1.235194 2.427017 137 V 1.331921 2.434174 138 V 1.340945 2.502161 139 V 1.360332 2.491531 140 V 1.421620 2.555000 141 V 1.475199 2.707472 142 V 1.494305 2.731471 143 V 1.541456 2.868016 144 V 1.557281 2.789160 145 V 1.563199 2.789310 146 V 1.639208 2.781246 147 V 1.687168 2.852530 148 V 1.699271 3.021771 149 V 1.725314 3.063530 150 V 1.768750 3.209822 151 V 1.775814 3.003489 152 V 1.811226 3.099272 153 V 1.823788 3.036756 154 V 1.839653 3.147463 155 V 1.863026 3.131442 156 V 1.886994 3.189540 157 V 1.912688 3.211988 158 V 1.921522 3.248150 159 V 1.922438 3.311590 160 V 1.958470 3.332035 161 V 1.959406 3.363852 162 V 1.998606 3.317068 163 V 2.040135 3.421103 164 V 2.040980 3.550998 165 V 2.052471 3.359086 166 V 2.069625 3.380213 167 V 2.089687 3.504901 168 V 2.133183 3.514607 169 V 2.149695 3.483816 170 V 2.185405 3.604038 171 V 2.211287 3.652675 172 V 2.251782 3.581980 173 V 2.278840 3.611703 174 V 2.290784 3.735254 175 V 2.298548 3.863727 176 V 2.307827 3.722684 177 V 2.320126 3.674945 178 V 2.364260 3.793559 179 V 2.367615 3.777936 180 V 2.449607 3.822935 181 V 2.456174 3.956521 182 V 2.488393 3.819804 183 V 2.519373 4.126441 184 V 2.528630 3.902049 185 V 2.560002 3.942615 186 V 2.573875 4.151345 187 V 2.576284 4.210408 188 V 2.588283 4.064634 189 V 2.608610 3.992067 190 V 2.686527 4.558178 191 V 2.738370 4.363012 192 V 2.739563 4.412112 193 V 2.782390 4.389012 194 V 2.810493 4.260417 195 V 2.891894 4.755671 196 V 2.981324 4.652764 197 V 3.081055 4.861664 198 V 3.148460 4.899472 199 V 4.063750 10.697251 200 V 4.154460 10.407861 201 V 4.199374 10.384274 202 V 4.214610 10.251247 203 V 4.265524 10.288849 204 V 4.303360 12.290227 205 V 4.379888 11.346200 206 V 4.413492 10.237823 207 V 4.443208 11.291325 208 V 4.553267 10.405710 209 V 4.631818 10.587727 210 V 4.825023 10.952459 Total kinetic energy from orbitals= 8.814734587374D+02 1\1\GINC-CX1-7-36-1\SP\RB3LYP\6-31G(d)\C11H13Cl1\SCAN-USER-1\23-Oct-20 10\0\\# RB3LYP/6-31G(d) gfprint pop(full)\\[No Title]\\0,1\C,0,0.36,-0 .505,0.5391\C,0,1.869,-0.3549,0.3967\C,0,-0.0498,-1.1319,1.86\C,0,2.29 69,0.5059,-0.7534\C,0,-0.5519,0.5366,-0.1332\C,0,0.0919,1.675,-0.9139\ C,0,-1.8603,0.9369,0.525\C,0,1.5051,1.4099,-1.3374\C,0,-1.3756,-0.679, 2.3894\C,0,-2.1665,0.2242,1.8062\C,0,-0.4236,-0.8689,-0.7234\Cl,0,-1.7 833,-1.9537,-0.5607\H,0,2.2834,0.0872,1.331\H,0,2.324,-1.3641,0.3071\H ,0,-0.071,-2.2394,1.7356\H,0,0.7229,-0.9296,2.6334\H,0,1.8571,2.0282,- 2.1625\H,0,3.3249,0.3521,-1.0798\H,0,0.0864,2.5971,-0.2896\H,0,-0.5354 ,1.9023,-1.8017\H,0,-1.8678,2.0309,0.7232\H,0,-2.6904,0.7543,-0.1961\H ,0,-1.667,-1.1616,3.3233\H,0,-3.1239,0.5023,2.249\H,0,0.0935,-1.029,-1 .6731\\Version=EM64L-G09RevB.01\State=1-A\HF=-887.1287765\RMSD=3.057e- 09\Dipole=0.5410168,0.5463632,0.1128007\Quadrupole=0.4124881,-1.011236 6,0.5987485,-2.7357374,-0.9342746,-2.269985\PG=C01 [X(C11H13Cl1)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 3 minutes 12.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 23 18:32:21 2010.