Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\D IEL_ALDER\ENDO\TS_OP_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60833 -1.06088 1.13325 C 0.59311 -0.61319 0.65706 C 0.8828 0.81347 0.52003 C -0.04411 1.75709 0.87032 H 1.35883 -2.61577 0.24119 H -1.2407 -0.48092 1.79541 C 1.57765 -1.55514 0.12449 C 2.11812 1.2026 -0.15343 H 0.05945 2.79914 0.59137 C 2.99837 0.28313 -0.61331 C 2.71924 -1.13126 -0.46583 H 2.30655 2.27141 -0.26104 H 3.92711 0.57016 -1.10115 H 3.4598 -1.83452 -0.84689 O -1.4707 1.19471 -0.52731 O -3.24975 -0.67433 -0.19698 S -1.98754 -0.15699 -0.61053 H -0.86461 1.57645 1.55511 H -0.86317 -2.11212 1.15325 Add virtual bond connecting atoms O15 and C4 Dist= 3.92D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3677 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4622 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4629 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3683 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4598 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.0748 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3533 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3534 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4492 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0876 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4495 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2022 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.373 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 122.101 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.7904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7375 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4747 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.437 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9748 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0973 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4986 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.1738 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 96.1079 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 124.0287 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 98.7977 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.28 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9211 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6567 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.4128 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.7385 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9338 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3247 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2117 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.9036 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8846 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8357 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5682 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.5961 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 122.4522 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 108.3049 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 129.6067 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.954 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 161.0213 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.3357 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 1.311 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2096 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -172.3078 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 173.437 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.9195 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.3605 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.7429 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.3222 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.4256 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -167.0218 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -62.6008 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.7902 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.3164 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 109.7374 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.8715 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.6897 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.9317 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.2442 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 6.3772 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 55.6578 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 179.6077 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.0873 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 178.938 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.9344 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.0908 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.0813 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.9956 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.5673 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.3558 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.335 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.6893 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.5912 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.3845 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) 105.1311 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) 76.7257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608325 -1.060877 1.133246 2 6 0 0.593107 -0.613191 0.657056 3 6 0 0.882798 0.813468 0.520034 4 6 0 -0.044112 1.757093 0.870321 5 1 0 1.358827 -2.615774 0.241191 6 1 0 -1.240704 -0.480919 1.795409 7 6 0 1.577646 -1.555140 0.124492 8 6 0 2.118118 1.202596 -0.153428 9 1 0 0.059448 2.799136 0.591371 10 6 0 2.998365 0.283128 -0.613312 11 6 0 2.719235 -1.131256 -0.465828 12 1 0 2.306545 2.271408 -0.261040 13 1 0 3.927105 0.570163 -1.101148 14 1 0 3.459802 -1.834524 -0.846892 15 8 0 -1.470697 1.194714 -0.527306 16 8 0 -3.249750 -0.674327 -0.196978 17 16 0 -1.987542 -0.156991 -0.610529 18 1 0 -0.864610 1.576454 1.555106 19 1 0 -0.863165 -2.112116 1.153247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367706 0.000000 3 C 2.472377 1.462208 0.000000 4 C 2.885900 2.463692 1.368317 0.000000 5 H 2.661420 2.183944 3.473335 4.635300 0.000000 6 H 1.083842 2.162454 2.794867 2.701170 3.705504 7 C 2.457712 1.462945 2.499914 3.762612 1.089241 8 C 3.769925 2.505918 1.459790 2.455762 3.913080 9 H 3.954649 3.454429 2.150784 1.083693 5.579629 10 C 4.226704 2.863999 2.457917 3.691938 3.438298 11 C 3.692512 2.459610 2.850680 4.214729 2.134099 12 H 4.641619 3.478460 2.182366 2.658963 5.003494 13 H 5.312526 3.950589 3.457634 4.589777 4.306753 14 H 4.590113 3.459979 3.939708 5.303390 2.491661 15 O 2.930667 2.988398 2.604075 2.074795 4.807974 16 O 2.982623 3.937088 4.450348 4.162577 5.019979 17 S 2.400000 2.911123 3.234009 3.103797 4.239012 18 H 2.683126 2.779564 2.169552 1.083872 4.923903 19 H 1.081872 2.147955 3.465312 3.965057 2.454132 6 7 8 9 10 6 H 0.000000 7 C 3.448045 0.000000 8 C 4.232478 2.823908 0.000000 9 H 3.728118 4.634935 2.709573 0.000000 10 C 4.935120 2.437627 1.353421 4.052011 0.000000 11 C 4.606218 1.353285 2.430185 4.862110 1.449188 12 H 4.938346 3.914384 1.090616 2.460599 2.134471 13 H 6.016732 3.396920 2.137891 4.774067 1.087626 14 H 5.559565 2.136388 3.391918 5.924678 2.179893 15 O 2.873264 4.156794 3.608246 2.483335 4.561897 16 O 2.836067 4.917614 5.686716 4.861814 6.334745 17 S 2.539928 3.899441 4.349007 3.791229 5.005295 18 H 2.105226 4.221155 3.457676 1.810420 4.614900 19 H 1.793240 2.706680 4.645725 5.028649 4.875381 11 12 13 14 15 11 C 0.000000 12 H 3.433711 0.000000 13 H 2.181148 2.495242 0.000000 14 H 1.090062 4.304870 2.462831 0.000000 15 O 4.792645 3.936715 5.464030 5.795536 0.000000 16 O 5.992482 6.289187 7.339859 6.840068 2.601434 17 S 4.808730 4.945548 5.979340 5.704695 1.449538 18 H 4.925425 3.719889 5.570354 6.008736 2.202160 19 H 4.051800 5.591293 5.934948 4.771337 3.758787 16 17 18 19 16 O 0.000000 17 S 1.425423 0.000000 18 H 3.718159 2.992621 0.000000 19 H 3.096148 2.863153 3.710396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.608325 -1.060877 1.133246 2 6 0 0.593107 -0.613191 0.657056 3 6 0 0.882798 0.813468 0.520034 4 6 0 -0.044112 1.757093 0.870321 5 1 0 1.358827 -2.615774 0.241191 6 1 0 -1.240704 -0.480919 1.795409 7 6 0 1.577646 -1.555140 0.124492 8 6 0 2.118118 1.202596 -0.153428 9 1 0 0.059448 2.799136 0.591371 10 6 0 2.998365 0.283128 -0.613312 11 6 0 2.719235 -1.131256 -0.465828 12 1 0 2.306545 2.271408 -0.261040 13 1 0 3.927105 0.570163 -1.101148 14 1 0 3.459802 -1.834524 -0.846892 15 8 0 -1.470697 1.194714 -0.527306 16 8 0 -3.249750 -0.674327 -0.196978 17 16 0 -1.987542 -0.156991 -0.610529 18 1 0 -0.864610 1.576454 1.555106 19 1 0 -0.863165 -2.112116 1.153247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9881441 0.6898690 0.5921589 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.149567459772 -2.004766872281 2.141524710033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.120809979823 -1.158762918118 1.241656022814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.668246608480 1.537231881875 0.982721968634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.083359457561 3.320424688098 1.644668466544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.567811108694 -4.943096333338 0.455785064562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.344590591922 -0.908805094567 3.392831435363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.981319073148 -2.938788542352 0.235255914580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 4.002663088272 2.272577253731 -0.289936772271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.112340562861 5.289600578567 1.117529361776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.666088863360 0.535034560898 -1.158991585167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.138609632182 -2.137763850631 -0.880287216185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.358738495955 4.292339224509 -0.493293980884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.421153107086 1.077452117404 -2.080868022930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.538078457314 -3.466747755933 -1.600393815287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.779214403184 2.257682370708 -0.996463799382 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -6.141137316969 -1.274293280985 -0.372234345359 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -3.755909883118 -0.296669900622 -1.153732477340 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 -1.633875967039 2.979066435086 2.938724576452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.631145249420 -3.991320686867 2.179321122417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0487257657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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. SCF Done: E(RPM6) = -0.371717840937E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=7.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.09D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.34D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.90D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17150 -1.10102 -1.08445 -1.01764 -0.99156 Alpha occ. eigenvalues -- -0.90492 -0.84719 -0.77446 -0.74737 -0.71695 Alpha occ. eigenvalues -- -0.63588 -0.61271 -0.59315 -0.56155 -0.54525 Alpha occ. eigenvalues -- -0.54116 -0.53050 -0.51949 -0.51196 -0.49636 Alpha occ. eigenvalues -- -0.48187 -0.45662 -0.44477 -0.43492 -0.42923 Alpha occ. eigenvalues -- -0.40084 -0.38045 -0.34448 -0.31297 Alpha virt. eigenvalues -- -0.03660 -0.01452 0.02183 0.03153 0.04067 Alpha virt. eigenvalues -- 0.08961 0.10144 0.13948 0.14111 0.15670 Alpha virt. eigenvalues -- 0.16641 0.18136 0.18747 0.19133 0.20464 Alpha virt. eigenvalues -- 0.20709 0.21112 0.21258 0.21361 0.22100 Alpha virt. eigenvalues -- 0.22217 0.22366 0.23532 0.28047 0.28989 Alpha virt. eigenvalues -- 0.29536 0.30136 0.33221 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17150 -1.10102 -1.08445 -1.01764 -0.99156 1 1 C 1S 0.08301 0.17353 -0.05609 -0.30310 -0.30794 2 1PX -0.01414 0.08866 -0.03226 -0.07262 -0.10372 3 1PY 0.02559 0.04616 0.00116 -0.06570 0.01347 4 1PZ -0.02475 -0.03605 0.01060 0.02081 0.04197 5 2 C 1S 0.06034 0.36990 -0.15679 -0.27302 -0.31868 6 1PX -0.02734 0.03512 -0.05121 0.15269 0.04277 7 1PY 0.00710 0.04359 -0.00094 -0.06930 0.19166 8 1PZ -0.00131 -0.03208 0.02116 -0.06670 -0.00729 9 3 C 1S 0.04179 0.37040 -0.14408 -0.29475 0.27973 10 1PX -0.01942 0.00822 -0.05147 0.17145 0.04747 11 1PY -0.01053 -0.05427 0.03395 -0.02706 0.20599 12 1PZ 0.00191 -0.02165 0.01787 -0.07600 -0.03555 13 4 C 1S 0.03521 0.20017 -0.02647 -0.35128 0.29965 14 1PX -0.00733 0.05185 -0.04378 -0.04820 0.08995 15 1PY -0.02221 -0.07901 0.01181 0.08884 -0.01695 16 1PZ -0.00397 -0.02939 -0.00199 0.00590 -0.03811 17 5 H 1S 0.00672 0.08996 -0.05762 0.03995 -0.16987 18 6 H 1S 0.05118 0.06348 -0.01531 -0.13775 -0.09432 19 7 C 1S 0.01749 0.29425 -0.18676 0.15319 -0.36897 20 1PX -0.00916 0.00630 -0.02367 0.16173 0.04505 21 1PY 0.00754 0.10560 -0.05905 0.01654 -0.01272 22 1PZ 0.00301 -0.00423 0.01065 -0.08210 -0.02219 23 8 C 1S 0.01022 0.29433 -0.18058 0.12886 0.39100 24 1PX -0.00630 -0.03379 -0.00248 0.14023 -0.02560 25 1PY -0.00417 -0.09533 0.06376 -0.09032 0.00515 26 1PZ 0.00230 0.01688 -0.00111 -0.07162 0.01358 27 9 H 1S 0.00806 0.06689 -0.00931 -0.12291 0.14098 28 10 C 1S 0.00551 0.26512 -0.19108 0.35800 0.19301 29 1PX -0.00398 -0.09353 0.05732 -0.03765 -0.05286 30 1PY -0.00070 -0.01865 0.01627 -0.05994 0.13258 31 1PZ 0.00174 0.04863 -0.03060 0.02021 0.02768 32 11 C 1S 0.00659 0.27052 -0.19612 0.37625 -0.15061 33 1PX -0.00454 -0.07778 0.04678 -0.01655 0.09422 34 1PY 0.00188 0.05903 -0.03967 0.06222 0.10172 35 1PZ 0.00199 0.03979 -0.02460 0.00875 -0.04838 36 12 H 1S 0.00286 0.09184 -0.05486 0.02829 0.18037 37 13 H 1S 0.00085 0.07523 -0.05784 0.13608 0.07763 38 14 H 1S 0.00113 0.07786 -0.06023 0.14514 -0.06150 39 15 O 1S 0.40627 0.24726 0.56542 0.13550 0.03003 40 1PX -0.10558 0.01186 -0.05042 -0.06311 0.01840 41 1PY -0.21602 -0.06891 -0.16829 -0.04708 0.01497 42 1PZ 0.00972 0.01310 -0.01431 -0.04753 0.01611 43 16 O 1S 0.47756 -0.29727 -0.46786 -0.03074 0.04687 44 1PX 0.23373 -0.08720 -0.12763 -0.00953 0.00332 45 1PY 0.12365 -0.03010 -0.02661 0.01136 0.00923 46 1PZ -0.06409 0.03612 0.04545 -0.00931 -0.00822 47 17 S 1S 0.62481 -0.02386 0.04265 0.03324 -0.00801 48 1PX -0.15557 0.18545 0.26535 -0.00989 -0.03601 49 1PY 0.12119 0.13865 0.31226 0.08290 0.01624 50 1PZ 0.11621 -0.01223 -0.04840 -0.04352 -0.01344 51 1D 0 -0.05668 0.00187 -0.01067 -0.01057 -0.00289 52 1D+1 -0.02737 0.01845 0.02471 -0.00287 -0.00419 53 1D-1 -0.00907 0.00915 0.01523 0.00058 0.00192 54 1D+2 0.00306 -0.03287 -0.06873 -0.01655 0.00314 55 1D-2 0.07789 -0.00558 0.00644 0.00961 0.00584 56 18 H 1S 0.02846 0.07940 0.00467 -0.15516 0.09081 57 19 H 1S 0.03019 0.05261 -0.02630 -0.10170 -0.13820 6 7 8 9 10 O O O O O Eigenvalues -- -0.90492 -0.84719 -0.77446 -0.74737 -0.71695 1 1 C 1S -0.32763 0.32564 -0.16823 0.09890 -0.24243 2 1PX -0.03964 -0.09195 0.07595 -0.15695 0.12557 3 1PY -0.00038 0.01062 0.15628 0.00492 0.02852 4 1PZ 0.01265 0.05337 -0.03295 0.01787 -0.11419 5 2 C 1S -0.15381 -0.16552 0.19945 -0.15861 0.13704 6 1PX 0.14862 -0.23686 0.02162 -0.05196 0.10751 7 1PY 0.04427 -0.03196 0.31862 0.08392 -0.11425 8 1PZ -0.06337 0.10892 -0.00023 0.00159 -0.07498 9 3 C 1S 0.10676 -0.20145 0.22943 0.12646 -0.16342 10 1PX -0.14405 -0.18375 -0.09876 0.08279 -0.12837 11 1PY 0.13448 0.11028 -0.28203 0.08667 -0.06120 12 1PZ 0.06464 0.08624 0.06139 -0.03514 0.07238 13 4 C 1S 0.37686 0.26264 -0.15522 -0.10188 0.21652 14 1PX 0.01689 -0.09966 0.03426 0.13747 -0.12039 15 1PY -0.00025 0.03956 -0.18404 -0.05584 0.09528 16 1PZ -0.00161 0.05475 0.00256 -0.01618 0.09977 17 5 H 1S 0.11221 -0.08167 -0.25464 -0.01403 0.06893 18 6 H 1S -0.12869 0.21069 -0.07551 0.10632 -0.18076 19 7 C 1S 0.26920 -0.21036 -0.29547 -0.03966 0.13058 20 1PX 0.17733 0.11870 0.02509 0.15366 -0.19998 21 1PY -0.03220 -0.05055 0.20117 -0.04814 0.03608 22 1PZ -0.08974 -0.06644 -0.00950 -0.08710 0.10084 23 8 C 1S -0.29627 -0.17426 -0.28071 0.08096 -0.11189 24 1PX -0.14351 0.15669 -0.06905 -0.14233 0.20105 25 1PY 0.04940 -0.02275 -0.18797 0.05962 -0.06442 26 1PZ 0.07286 -0.08686 0.03999 0.07819 -0.10744 27 9 H 1S 0.17275 0.12847 -0.17685 -0.07328 0.13565 28 10 C 1S -0.25512 0.30974 0.09504 -0.15790 0.19614 29 1PX 0.03615 0.12806 0.06205 -0.05304 0.07740 30 1PY -0.20815 -0.13690 -0.22866 -0.06025 0.10919 31 1PZ -0.01934 -0.06864 -0.03088 0.02830 -0.04210 32 11 C 1S 0.30789 0.26573 0.10664 0.13556 -0.19773 33 1PX -0.08447 0.18292 0.14416 0.00018 -0.05203 34 1PY -0.16180 0.08904 0.17003 -0.11346 0.13057 35 1PZ 0.04416 -0.09707 -0.07362 -0.00235 0.02555 36 12 H 1S -0.12259 -0.06852 -0.24827 0.05233 -0.06224 37 13 H 1S -0.12276 0.19913 0.04760 -0.11579 0.15919 38 14 H 1S 0.15521 0.17808 0.05702 0.10585 -0.16987 39 15 O 1S 0.04815 -0.03918 -0.04648 -0.42570 -0.28384 40 1PX 0.03275 0.04673 -0.01140 -0.08916 -0.04918 41 1PY 0.03541 0.02041 -0.04151 -0.25366 -0.14935 42 1PZ 0.03314 0.06713 -0.02221 -0.04496 0.01624 43 16 O 1S 0.06390 -0.03797 -0.00198 -0.42475 -0.28008 44 1PX -0.00664 0.01453 -0.00059 0.19938 0.14890 45 1PY 0.00760 -0.01191 0.00798 0.06140 0.07019 46 1PZ -0.00858 0.02421 -0.01205 -0.04861 -0.07191 47 17 S 1S -0.03543 0.01011 0.01885 0.42723 0.29843 48 1PX -0.04012 0.04105 -0.00162 0.07156 0.00476 49 1PY 0.01586 -0.04457 0.01445 -0.03519 -0.00557 50 1PZ -0.01575 0.06363 -0.02106 -0.00421 -0.04104 51 1D 0 -0.00296 0.01067 -0.00328 0.00848 0.00043 52 1D+1 -0.00436 0.00618 -0.00057 0.00599 0.00157 53 1D-1 0.00372 0.00215 0.00025 -0.00297 0.00594 54 1D+2 0.00534 0.00520 0.00126 -0.00777 0.00321 55 1D-2 0.00572 -0.00820 0.00376 -0.00826 -0.00253 56 18 H 1S 0.16013 0.18924 -0.07635 -0.10636 0.17681 57 19 H 1S -0.14461 0.15717 -0.17788 0.06764 -0.15144 11 12 13 14 15 O O O O O Eigenvalues -- -0.63588 -0.61271 -0.59315 -0.56155 -0.54525 1 1 C 1S -0.07015 -0.06306 -0.02697 -0.06329 -0.00100 2 1PX 0.26002 -0.07027 0.28030 -0.06572 -0.06364 3 1PY 0.00618 0.30673 0.17889 -0.01092 -0.03499 4 1PZ -0.12563 0.06465 -0.12183 -0.24236 0.14302 5 2 C 1S 0.10303 -0.02591 0.20995 0.00371 0.02722 6 1PX -0.14747 -0.07932 -0.14913 -0.05310 0.13332 7 1PY -0.07681 0.26850 -0.03661 -0.02613 0.09051 8 1PZ 0.06693 0.05518 0.06292 -0.22515 0.06409 9 3 C 1S 0.09586 -0.01420 -0.21243 -0.01318 0.06511 10 1PX -0.11507 -0.18715 0.11563 -0.06654 0.10611 11 1PY 0.14233 -0.20181 -0.12992 0.00002 -0.12988 12 1PZ 0.05634 0.10792 -0.05139 -0.23442 0.02981 13 4 C 1S -0.05835 -0.05912 0.02313 -0.05577 -0.03149 14 1PX 0.23552 -0.17567 -0.20965 -0.08329 -0.10333 15 1PY -0.11397 -0.27021 0.27544 -0.01543 0.01655 16 1PZ -0.10213 0.12762 0.08138 -0.24335 0.04588 17 5 H 1S 0.17667 0.11585 -0.24372 -0.00503 0.06791 18 6 H 1S -0.19031 0.13638 -0.10603 -0.10382 0.07292 19 7 C 1S 0.00533 0.08005 -0.17699 -0.00384 0.00020 20 1PX -0.12334 0.20122 0.06537 -0.10529 -0.03241 21 1PY -0.24878 -0.18448 0.20787 0.01869 -0.07989 22 1PZ 0.06043 -0.10002 -0.03582 -0.06873 0.08804 23 8 C 1S 0.00125 0.07524 0.17482 0.00544 0.00934 24 1PX -0.00948 0.24711 0.03142 -0.09423 -0.03210 25 1PY 0.27893 0.06725 0.22267 0.04585 -0.01148 26 1PZ 0.00245 -0.12754 -0.01690 -0.07405 0.06741 27 9 H 1S -0.06621 -0.22967 0.17231 0.00215 -0.01499 28 10 C 1S 0.04119 -0.02267 -0.19230 -0.01056 -0.01054 29 1PX 0.32216 0.00028 -0.13949 0.00970 0.10794 30 1PY 0.04102 0.31612 -0.03696 -0.03778 0.04269 31 1PZ -0.17008 0.00097 0.07346 -0.09234 -0.01292 32 11 C 1S 0.03357 -0.03156 0.18271 0.00320 -0.02588 33 1PX 0.27672 -0.11978 0.10921 0.02066 0.13151 34 1PY -0.18554 -0.27915 -0.12682 0.00833 -0.09514 35 1PZ -0.14534 0.06434 -0.05714 -0.09762 -0.01701 36 12 H 1S 0.17716 0.10978 0.24956 0.02890 -0.01216 37 13 H 1S 0.25560 0.04204 -0.20800 0.02252 0.07326 38 14 H 1S 0.25410 0.03379 0.21488 0.03278 0.10085 39 15 O 1S -0.01387 -0.02728 -0.01430 0.12624 0.24274 40 1PX -0.02639 0.05265 -0.03496 0.41923 -0.06742 41 1PY -0.04482 -0.03894 0.03064 0.08290 0.50123 42 1PZ -0.11986 0.15005 0.02119 0.29098 0.02775 43 16 O 1S 0.03722 0.03216 -0.02572 -0.07196 -0.32511 44 1PX -0.04830 -0.00885 0.00888 0.29803 0.39171 45 1PY 0.00481 -0.01257 0.03707 -0.19926 0.18936 46 1PZ -0.05978 0.09379 -0.03933 0.17843 -0.24041 47 17 S 1S 0.00091 -0.03151 0.02075 0.07699 -0.00612 48 1PX -0.01552 0.05342 -0.03040 0.20547 -0.32928 49 1PY 0.03718 -0.00268 0.01268 -0.31383 -0.14518 50 1PZ -0.10705 0.12890 -0.02058 0.27797 -0.03005 51 1D 0 -0.01300 0.01024 -0.00124 0.01944 0.00503 52 1D+1 -0.00066 0.00351 0.00260 -0.01128 -0.01880 53 1D-1 -0.00628 0.01307 0.00559 0.00115 -0.00841 54 1D+2 -0.00211 0.00355 0.00682 0.03170 0.05333 55 1D-2 0.00724 0.00070 -0.00768 0.04062 -0.02460 56 18 H 1S -0.18942 0.15325 0.12276 -0.08603 0.06476 57 19 H 1S -0.07631 -0.20388 -0.17947 -0.01489 0.03863 16 17 18 19 20 O O O O O Eigenvalues -- -0.54116 -0.53050 -0.51949 -0.51196 -0.49636 1 1 C 1S -0.04778 0.01765 0.01060 0.03568 -0.03481 2 1PX -0.13292 -0.15372 0.23881 -0.02726 0.05287 3 1PY -0.01227 0.00446 0.06712 0.43681 0.34232 4 1PZ 0.08276 0.12051 -0.10483 0.11501 0.14846 5 2 C 1S 0.02647 0.05145 -0.03541 0.02793 -0.03759 6 1PX 0.20658 0.20097 -0.23216 -0.09765 0.01468 7 1PY -0.02313 -0.00727 -0.15875 0.10753 -0.16762 8 1PZ -0.04763 -0.05776 0.09484 0.05451 0.18337 9 3 C 1S 0.03472 -0.03792 -0.03160 -0.00758 -0.05800 10 1PX 0.21544 -0.13377 -0.16569 0.08675 0.13443 11 1PY -0.06880 0.03217 0.26142 -0.04591 0.18276 12 1PZ -0.03341 0.08991 0.04876 -0.11534 0.12777 13 4 C 1S -0.03146 -0.02160 -0.00825 -0.03005 -0.03276 14 1PX -0.12237 0.11392 0.17875 0.17040 -0.01455 15 1PY 0.06738 -0.03637 -0.18999 0.42958 -0.13156 16 1PZ 0.11361 -0.05635 -0.11585 -0.25764 0.14566 17 5 H 1S 0.06345 -0.28663 -0.02369 0.08663 0.12720 18 6 H 1S 0.08054 0.12270 -0.11261 0.22471 0.16441 19 7 C 1S 0.01856 0.06702 -0.00274 0.05467 0.06061 20 1PX -0.18702 0.10796 0.08060 0.07779 -0.07338 21 1PY -0.02122 0.43529 0.00339 -0.11485 -0.09670 22 1PZ 0.13857 -0.02857 -0.06068 -0.04506 0.22059 23 8 C 1S 0.02339 -0.06538 -0.00939 -0.07115 0.04203 24 1PX -0.15650 0.05302 0.06131 -0.08091 -0.05086 25 1PY 0.08210 0.44943 -0.01691 -0.10461 0.13232 26 1PZ 0.12934 -0.02110 -0.05621 -0.00051 0.20017 27 9 H 1S 0.00014 -0.00913 -0.10881 0.35163 -0.14340 28 10 C 1S -0.02318 -0.03244 0.03959 0.05316 0.02211 29 1PX 0.17542 0.29148 -0.17196 0.09499 0.02009 30 1PY -0.09997 -0.03257 -0.08558 0.04930 -0.30834 31 1PZ -0.05468 -0.14323 0.07054 -0.08025 0.16206 32 11 C 1S -0.02390 0.02611 0.03909 -0.05937 0.01045 33 1PX 0.21665 -0.22559 -0.14993 -0.10003 0.11391 34 1PY 0.00614 0.07113 0.16353 -0.02170 0.30880 35 1PZ -0.07713 0.13384 0.06003 0.03817 0.11382 36 12 H 1S 0.04353 0.29816 -0.00945 -0.11506 0.09998 37 13 H 1S 0.09557 0.20178 -0.12767 0.12691 -0.09090 38 14 H 1S 0.11397 -0.16659 -0.15215 -0.08542 -0.11959 39 15 O 1S -0.13376 0.02529 0.01643 -0.00344 0.05656 40 1PX -0.23882 -0.01302 -0.20212 -0.02286 0.14953 41 1PY -0.12916 0.03979 0.16257 0.03406 -0.02075 42 1PZ 0.34704 -0.02851 0.25868 -0.05742 -0.04059 43 16 O 1S 0.03458 -0.02458 -0.13251 -0.00283 0.00541 44 1PX -0.08312 0.03729 0.11382 0.00186 0.11558 45 1PY 0.18115 0.01452 0.35453 0.05718 -0.24419 46 1PZ 0.38484 0.00970 0.15565 0.07988 -0.03348 47 17 S 1S -0.09225 -0.01328 -0.09457 -0.00778 0.03125 48 1PX -0.01111 -0.02852 -0.21134 -0.00534 0.09283 49 1PY 0.21124 -0.00723 0.12884 0.02883 -0.14579 50 1PZ 0.36214 0.01267 0.24790 0.04914 -0.02483 51 1D 0 0.02863 0.00305 0.01999 0.01275 -0.00764 52 1D+1 -0.01326 -0.00593 -0.02358 -0.00937 0.00107 53 1D-1 0.03622 -0.00644 0.02512 -0.01012 -0.01299 54 1D+2 -0.03042 0.00054 0.02677 0.00523 -0.01054 55 1D-2 -0.05013 -0.00174 -0.06099 -0.01538 0.05334 56 18 H 1S 0.11369 -0.09225 -0.13100 -0.26640 0.09063 57 19 H 1S 0.00701 0.02525 -0.08750 -0.27278 -0.26238 21 22 23 24 25 O O O O O Eigenvalues -- -0.48187 -0.45662 -0.44477 -0.43492 -0.42923 1 1 C 1S -0.01957 0.05010 0.01409 -0.01958 -0.01101 2 1PX 0.11426 0.19380 0.06385 -0.04782 -0.04258 3 1PY -0.17494 -0.07035 -0.04739 -0.19134 -0.04007 4 1PZ -0.02429 -0.22458 0.06595 -0.07301 0.02025 5 2 C 1S 0.03896 -0.05471 -0.01122 0.00376 0.01700 6 1PX 0.07626 -0.26952 0.02405 -0.04392 0.02819 7 1PY 0.02018 0.06966 -0.01467 0.35248 0.11074 8 1PZ 0.21247 0.05885 0.10105 0.02027 0.00916 9 3 C 1S 0.02224 0.06478 -0.00441 0.01641 0.00898 10 1PX 0.06250 0.29163 0.00855 -0.12592 -0.11063 11 1PY -0.00792 -0.01823 -0.00535 -0.32421 -0.08777 12 1PZ 0.28187 -0.06246 -0.13416 0.07013 0.04823 13 4 C 1S 0.01668 -0.04154 -0.02995 -0.02324 -0.01232 14 1PX 0.19711 -0.17554 -0.12362 -0.04212 0.08420 15 1PY 0.12243 0.04111 -0.01490 0.15048 0.07679 16 1PZ 0.01470 0.19741 -0.21723 -0.03902 -0.11722 17 5 H 1S -0.09123 0.00650 -0.01978 0.23737 0.06940 18 6 H 1S -0.14561 -0.18514 -0.01667 -0.11545 -0.00571 19 7 C 1S -0.04458 -0.00997 -0.00462 -0.02418 -0.00482 20 1PX 0.22208 0.26546 0.15681 0.07146 -0.01639 21 1PY 0.06783 -0.09161 0.01245 -0.31077 -0.07943 22 1PZ 0.20691 -0.19520 0.20289 0.01455 0.01626 23 8 C 1S -0.03384 0.00353 0.00335 -0.01299 -0.02069 24 1PX 0.24169 -0.26261 -0.00993 0.11778 0.08926 25 1PY -0.11748 0.01386 -0.01736 0.26257 0.07390 26 1PZ 0.20530 0.21056 0.11069 -0.01051 -0.06882 27 9 H 1S 0.10941 -0.04963 0.00760 0.12750 0.09029 28 10 C 1S -0.00145 0.02908 -0.00047 0.01632 0.00627 29 1PX 0.11452 0.28863 0.14321 -0.04378 -0.07688 30 1PY 0.18752 -0.04465 0.01698 -0.27900 -0.06550 31 1PZ 0.28982 -0.11040 0.15271 0.10136 0.02121 32 11 C 1S 0.00645 -0.02973 -0.00529 0.01593 0.00883 33 1PX 0.10259 -0.27366 0.08953 0.01744 0.02552 34 1PY -0.17012 0.03592 -0.02244 0.29386 0.07961 35 1PZ 0.28634 0.11804 0.26023 0.06492 -0.01696 36 12 H 1S -0.09129 -0.04240 -0.02283 0.24198 0.07417 37 13 H 1S 0.01166 0.25079 0.04855 -0.12362 -0.07618 38 14 H 1S 0.06668 -0.23016 -0.01693 -0.16703 -0.01957 39 15 O 1S 0.03786 0.01314 -0.05085 -0.00843 -0.00471 40 1PX 0.01395 -0.12748 0.40493 0.10489 -0.42690 41 1PY -0.03920 0.03475 -0.16946 0.01347 -0.01474 42 1PZ 0.01639 0.08020 0.37193 -0.15446 0.50280 43 16 O 1S -0.00514 0.00621 0.00685 0.00149 0.00311 44 1PX 0.20207 -0.00003 -0.23841 0.00070 -0.06689 45 1PY -0.20203 -0.13487 0.33642 0.17903 -0.48228 46 1PZ 0.28700 -0.04358 -0.39386 0.15152 -0.37220 47 17 S 1S 0.00102 0.01144 0.01765 0.00899 -0.00192 48 1PX 0.09104 0.01163 0.00248 0.01388 -0.04488 49 1PY -0.09376 -0.04152 0.06980 0.02848 -0.04547 50 1PZ 0.16280 -0.00095 -0.04682 0.00427 0.01198 51 1D 0 0.00612 -0.00406 -0.02578 0.01450 -0.03305 52 1D+1 -0.03652 0.01869 0.05942 -0.03496 0.10490 53 1D-1 -0.02335 0.01127 0.08613 -0.02741 0.08814 54 1D+2 -0.04108 -0.03105 0.11345 0.03391 -0.11618 55 1D-2 0.03428 -0.00580 0.01685 -0.01910 0.01664 56 18 H 1S -0.13087 0.17311 -0.04047 -0.04979 -0.12239 57 19 H 1S 0.09403 0.04384 0.02903 0.15519 0.03801 26 27 28 29 30 O O O O V Eigenvalues -- -0.40084 -0.38045 -0.34448 -0.31297 -0.03660 1 1 C 1S -0.03588 0.00175 -0.02669 -0.04802 -0.03307 2 1PX 0.27817 -0.00392 0.03437 0.24769 0.17922 3 1PY -0.15775 0.01153 -0.02255 -0.10590 -0.06502 4 1PZ 0.36967 -0.03516 0.02614 0.41616 0.32055 5 2 C 1S 0.01823 -0.01233 0.00235 0.00125 0.00861 6 1PX 0.12711 -0.02180 0.11636 0.03529 -0.14257 7 1PY 0.01474 -0.02607 -0.00514 -0.02167 0.03278 8 1PZ 0.40642 -0.02244 0.22728 0.13037 -0.29531 9 3 C 1S 0.01122 -0.00686 0.01115 0.00158 0.00356 10 1PX 0.02416 -0.18204 0.12256 -0.12023 -0.03572 11 1PY -0.04114 0.00941 0.01565 -0.02128 -0.02033 12 1PZ -0.00800 -0.39679 0.26152 -0.24546 -0.07162 13 4 C 1S -0.00424 0.02722 -0.02795 0.02139 -0.03125 14 1PX -0.03830 -0.17948 0.08115 -0.23151 0.28179 15 1PY 0.02184 -0.10341 0.02195 -0.09525 0.10288 16 1PZ -0.00965 -0.16565 0.05972 -0.32006 0.39633 17 5 H 1S 0.00542 -0.00559 -0.00219 -0.00586 0.00508 18 6 H 1S -0.04418 -0.00347 -0.03585 0.01588 0.04155 19 7 C 1S -0.02491 -0.00080 -0.00295 -0.00914 -0.00646 20 1PX 0.12051 0.21864 0.02302 -0.13618 -0.12614 21 1PY -0.03634 0.00439 0.00095 -0.00487 -0.00872 22 1PZ 0.08650 0.40578 0.03991 -0.30051 -0.26543 23 8 C 1S 0.00468 0.01392 -0.00546 0.00959 -0.01103 24 1PX -0.20387 -0.17310 -0.03291 0.12132 -0.14139 25 1PY 0.00494 -0.00665 -0.00180 0.00261 0.00195 26 1PZ -0.32090 -0.25292 -0.08419 0.26546 -0.30194 27 9 H 1S 0.01474 -0.05017 -0.00038 -0.01492 -0.00268 28 10 C 1S 0.00217 -0.00226 0.00209 -0.00226 0.00072 29 1PX -0.18215 -0.00358 -0.11634 0.15836 0.08842 30 1PY -0.01369 -0.00146 0.00369 -0.00302 -0.00003 31 1PZ -0.39401 -0.04331 -0.20983 0.28559 0.17099 32 11 C 1S 0.00453 -0.00091 0.00150 0.00322 -0.00099 33 1PX -0.09268 0.19131 -0.05905 -0.10710 0.16952 34 1PY 0.00868 -0.00354 -0.00147 -0.00051 0.00171 35 1PZ -0.08857 0.38704 -0.11066 -0.18551 0.32506 36 12 H 1S 0.00585 -0.00509 -0.00223 0.00251 0.00478 37 13 H 1S 0.01759 0.01410 -0.00298 0.00541 -0.00254 38 14 H 1S -0.03300 -0.00355 0.00050 -0.00668 -0.00165 39 15 O 1S -0.01878 -0.04178 0.02834 -0.06010 0.05929 40 1PX 0.14474 -0.26092 0.07466 -0.05313 0.07435 41 1PY -0.24506 0.18823 0.37012 0.08620 -0.01749 42 1PZ 0.04349 -0.15732 0.18976 0.01588 0.20887 43 16 O 1S -0.01804 0.01256 0.01836 0.00021 0.00132 44 1PX 0.24005 -0.06751 -0.40773 -0.01870 0.02238 45 1PY -0.08728 -0.12892 0.08652 -0.12034 0.04544 46 1PZ 0.04699 0.19587 0.15628 0.22517 0.11854 47 17 S 1S -0.11760 0.13235 0.43646 0.16273 0.03796 48 1PX -0.04665 0.00544 0.20431 -0.02234 -0.00536 49 1PY 0.05672 -0.00174 -0.21016 0.03460 -0.09730 50 1PZ 0.04067 -0.09656 -0.10572 -0.16859 -0.20260 51 1D 0 -0.05122 0.05501 0.14355 0.05635 0.02098 52 1D+1 -0.04143 -0.00873 0.05009 -0.02442 -0.01739 53 1D-1 -0.00750 -0.02671 0.06113 0.00228 0.05112 54 1D+2 -0.00866 -0.06066 0.02931 -0.04142 0.01170 55 1D-2 0.12788 -0.09216 -0.23744 -0.05353 -0.00228 56 18 H 1S 0.00902 0.06783 -0.04465 0.01422 -0.01051 57 19 H 1S 0.05732 -0.00819 -0.00154 0.01765 0.00645 31 32 33 34 35 V V V V V Eigenvalues -- -0.01452 0.02183 0.03153 0.04067 0.08961 1 1 C 1S -0.04928 -0.00377 0.04746 -0.02575 0.01785 2 1PX 0.08993 0.01204 -0.20809 0.09284 -0.12070 3 1PY -0.05031 -0.01250 0.08302 -0.03463 0.04465 4 1PZ 0.11693 -0.00670 -0.31850 0.14917 -0.16679 5 2 C 1S 0.00199 -0.00503 0.00375 -0.03062 0.03605 6 1PX 0.10894 -0.02802 0.18601 -0.06427 0.15458 7 1PY 0.00020 -0.01117 -0.01713 -0.01469 0.00838 8 1PZ 0.19048 -0.03311 0.41582 -0.13667 0.34928 9 3 C 1S -0.00633 0.01037 -0.00206 0.02714 -0.03497 10 1PX -0.10868 0.12576 0.06492 0.12746 -0.15544 11 1PY -0.00830 0.00235 0.02239 0.00714 -0.00404 12 1PZ -0.21119 0.25361 0.14653 0.28448 -0.33869 13 4 C 1S 0.00227 -0.00435 0.00756 0.01681 0.01048 14 1PX 0.08855 -0.10465 -0.12211 -0.23316 0.12516 15 1PY 0.02594 -0.03336 -0.03791 -0.07285 0.03251 16 1PZ 0.13609 -0.14232 -0.16411 -0.31486 0.15363 17 5 H 1S 0.00037 -0.00397 -0.00542 -0.00465 0.00085 18 6 H 1S -0.05047 -0.00254 -0.02772 0.00842 -0.03079 19 7 C 1S -0.00690 0.00412 0.01326 0.00547 0.00018 20 1PX -0.05119 -0.12753 -0.15703 -0.13182 -0.14913 21 1PY -0.00685 0.00337 0.01273 0.00545 -0.00084 22 1PZ -0.11863 -0.23685 -0.26630 -0.24151 -0.28507 23 8 C 1S -0.00077 0.00317 0.01008 0.00206 0.00381 24 1PX -0.07920 -0.07621 -0.23116 0.05583 0.15777 25 1PY -0.00078 -0.00228 -0.00685 0.00102 0.00145 26 1PZ -0.15273 -0.13143 -0.39972 0.11349 0.30420 27 9 H 1S -0.00833 0.00518 0.00714 0.02175 -0.02000 28 10 C 1S 0.00019 0.00004 0.00052 0.00003 -0.00085 29 1PX 0.11365 -0.01363 0.17244 -0.15351 -0.15436 30 1PY -0.00080 0.00027 0.00238 0.00091 -0.00262 31 1PZ 0.21611 -0.02527 0.33153 -0.29121 -0.29673 32 11 C 1S -0.00017 0.00022 0.00028 -0.00012 0.00064 33 1PX -0.01198 0.13678 0.03136 0.19743 0.14885 34 1PY -0.00055 -0.00006 -0.00126 0.00152 -0.00052 35 1PZ -0.02230 0.26660 0.06562 0.38150 0.29243 36 12 H 1S 0.00086 0.00071 -0.00368 0.00061 -0.00434 37 13 H 1S -0.00024 0.00171 0.00394 0.00093 0.00094 38 14 H 1S -0.00205 0.00123 0.00411 0.00230 0.00041 39 15 O 1S 0.01385 -0.10642 0.01505 0.00519 0.08114 40 1PX -0.11291 0.27621 -0.09032 -0.24262 0.04576 41 1PY 0.08130 0.14980 -0.08448 -0.03253 -0.14270 42 1PZ -0.28323 -0.13937 0.05991 -0.07391 0.00154 43 16 O 1S -0.00592 -0.08823 0.03395 0.07129 -0.07999 44 1PX -0.16136 -0.13814 0.08997 0.07214 -0.12646 45 1PY 0.07148 -0.33019 0.08730 0.18959 -0.00188 46 1PZ -0.31437 -0.05027 0.06937 -0.08761 0.08291 47 17 S 1S 0.03279 0.14795 -0.08871 -0.07611 -0.00474 48 1PX 0.26987 -0.34515 0.03857 0.34324 -0.26725 49 1PY -0.17572 0.41877 -0.06255 -0.20321 -0.19267 50 1PZ 0.62559 0.29768 -0.23656 0.03245 -0.01056 51 1D 0 -0.05055 0.10796 -0.03057 -0.09598 0.01193 52 1D+1 0.03575 0.08480 -0.02948 -0.06400 0.06247 53 1D-1 -0.01926 -0.03709 -0.00666 -0.01127 0.03236 54 1D+2 0.01071 0.00401 -0.01135 0.00901 -0.11414 55 1D-2 -0.03620 -0.07390 0.04068 0.04582 -0.01152 56 18 H 1S 0.02663 -0.01520 -0.00272 -0.00354 0.01916 57 19 H 1S -0.00546 0.00668 -0.00209 -0.01076 0.00295 36 37 38 39 40 V V V V V Eigenvalues -- 0.10144 0.13948 0.14111 0.15670 0.16641 1 1 C 1S 0.01478 0.02241 0.05899 -0.08920 -0.06215 2 1PX -0.05771 0.06565 0.13164 -0.06835 -0.05159 3 1PY 0.02076 0.08449 0.00047 0.00970 -0.06346 4 1PZ -0.07494 0.02199 -0.09618 0.04958 -0.00770 5 2 C 1S 0.01036 0.07301 0.18544 0.40501 0.23778 6 1PX 0.09027 -0.01994 0.35866 0.12990 0.15671 7 1PY 0.02563 0.50318 -0.15432 0.25949 -0.19082 8 1PZ 0.16894 0.00660 -0.16513 -0.09074 -0.08804 9 3 C 1S -0.02512 -0.05179 0.07949 -0.34784 -0.18497 10 1PX -0.07380 0.17033 0.37712 -0.10825 -0.25182 11 1PY 0.01467 0.45452 0.04737 0.36009 -0.04353 12 1PZ -0.18546 -0.08147 -0.17240 0.08133 0.13508 13 4 C 1S -0.01343 -0.05315 0.08980 0.03721 0.02980 14 1PX 0.12500 -0.05473 0.14414 -0.03317 -0.04741 15 1PY 0.03946 0.13397 -0.07515 0.06800 -0.01749 16 1PZ 0.14847 -0.04614 -0.11431 -0.02650 0.04795 17 5 H 1S 0.00585 0.19686 0.00290 -0.03408 0.11846 18 6 H 1S -0.02174 -0.08672 0.13216 -0.00695 0.09294 19 7 C 1S 0.00352 0.08373 -0.16539 -0.09895 -0.14505 20 1PX -0.05834 -0.05721 0.32286 0.08605 0.29716 21 1PY 0.00627 0.21331 -0.22594 -0.13033 -0.10918 22 1PZ -0.10550 0.03695 -0.18317 -0.04192 -0.15920 23 8 C 1S -0.00336 -0.09013 -0.15131 0.11810 0.15231 24 1PX 0.06790 0.11286 0.33980 -0.16249 -0.32663 25 1PY 0.00445 0.18211 0.05194 -0.06776 0.08263 26 1PZ 0.11287 -0.06972 -0.19287 0.08141 0.17471 27 9 H 1S -0.02617 -0.13871 -0.07132 -0.13118 0.02346 28 10 C 1S -0.00121 -0.07271 0.00374 0.18595 -0.12581 29 1PX -0.05125 0.03142 0.10402 -0.10588 -0.04264 30 1PY 0.00284 0.30170 -0.05422 -0.33470 0.40024 31 1PZ -0.10025 -0.01038 -0.04996 0.05934 0.01973 32 11 C 1S -0.00058 0.08349 -0.00973 -0.17670 0.15399 33 1PX 0.05250 0.06452 0.13820 -0.05208 0.17908 34 1PY 0.00419 0.28880 -0.01480 -0.35689 0.33203 35 1PZ 0.09679 -0.03920 -0.06503 0.02532 -0.09052 36 12 H 1S -0.00569 -0.19590 -0.00520 0.01159 -0.16029 37 13 H 1S -0.00220 -0.08179 -0.15408 0.07918 0.06019 38 14 H 1S 0.00255 0.08952 -0.16882 -0.06035 -0.07868 39 15 O 1S -0.15022 0.00269 0.00024 -0.00095 -0.00127 40 1PX 0.01706 0.00104 0.00006 -0.00417 -0.00211 41 1PY 0.31459 -0.01052 -0.00443 -0.00191 0.00260 42 1PZ 0.11367 -0.00676 -0.00025 -0.00369 0.00121 43 16 O 1S 0.15875 -0.00547 0.00033 -0.00079 0.00150 44 1PX 0.28750 -0.00957 0.00131 -0.00305 0.00170 45 1PY -0.05139 0.00097 0.00074 0.00207 0.00042 46 1PZ -0.11589 0.00456 0.00118 -0.00071 -0.00244 47 17 S 1S 0.00425 0.00110 -0.00173 0.00104 0.00008 48 1PX 0.43346 -0.01471 -0.00058 0.00152 0.00584 49 1PY 0.51271 -0.01504 -0.00088 -0.00456 0.00352 50 1PZ -0.11153 0.00615 -0.00639 0.00301 -0.00106 51 1D 0 0.03898 -0.00424 -0.00039 -0.00319 0.00090 52 1D+1 -0.10418 0.00449 -0.00115 -0.00106 -0.00287 53 1D-1 -0.06411 0.00233 -0.00042 0.00005 -0.00099 54 1D+2 0.27567 -0.00899 -0.00250 -0.00362 0.00131 55 1D-2 0.00199 0.00261 0.00178 0.00196 -0.00049 56 18 H 1S -0.00033 0.09527 0.13130 -0.02348 -0.11738 57 19 H 1S 0.02126 0.14026 -0.03557 0.10782 -0.04165 41 42 43 44 45 V V V V V Eigenvalues -- 0.18136 0.18747 0.19133 0.20464 0.20709 1 1 C 1S -0.18220 0.16569 0.04698 0.10080 -0.09312 2 1PX -0.23379 0.31841 0.16537 0.26058 0.11315 3 1PY -0.19761 0.06487 0.04013 0.12622 -0.20807 4 1PZ 0.04982 -0.16235 -0.08357 -0.11485 -0.13853 5 2 C 1S 0.24879 -0.24118 -0.06651 -0.17273 -0.06210 6 1PX -0.15891 0.30754 0.16267 0.26987 -0.04604 7 1PY -0.18705 -0.01443 0.06868 0.09408 0.04790 8 1PZ 0.06235 -0.10730 -0.07254 -0.10634 0.03753 9 3 C 1S 0.29088 0.27864 -0.23029 0.05813 -0.03974 10 1PX -0.00707 -0.26445 0.18439 -0.09787 -0.16809 11 1PY 0.15266 0.14288 -0.15560 0.07583 -0.01648 12 1PZ -0.01708 0.08288 -0.06259 0.02618 0.10342 13 4 C 1S -0.20542 -0.25963 0.14960 0.00963 -0.16906 14 1PX -0.06464 -0.20103 0.22173 -0.16407 0.26146 15 1PY 0.22761 0.23720 -0.18270 0.03072 0.26355 16 1PZ -0.02462 0.08381 -0.11246 0.11409 -0.25333 17 5 H 1S -0.12104 -0.05409 0.14612 -0.03132 0.14792 18 6 H 1S 0.09863 0.12346 0.08392 0.07997 0.29650 19 7 C 1S -0.21657 0.10531 -0.25217 -0.20964 -0.00438 20 1PX -0.17079 0.13888 -0.10947 -0.28955 -0.00142 21 1PY -0.24865 0.00491 -0.03092 -0.13574 0.15764 22 1PZ 0.08919 -0.08259 0.05283 0.14256 -0.00031 23 8 C 1S -0.21802 -0.20436 -0.22931 0.17713 0.13560 24 1PX 0.02585 -0.12768 -0.14976 0.11301 0.00895 25 1PY 0.23856 0.09590 0.06512 -0.01081 -0.26980 26 1PZ -0.01296 0.08087 0.07248 -0.05485 -0.00312 27 9 H 1S -0.06866 0.01585 -0.00872 0.02398 -0.20969 28 10 C 1S 0.13707 0.24811 -0.01369 -0.24437 -0.23584 29 1PX -0.15153 -0.17203 -0.28403 -0.00356 0.04926 30 1PY 0.14766 0.03459 0.09053 -0.04646 -0.07874 31 1PZ 0.07897 0.08408 0.15144 0.00006 -0.02591 32 11 C 1S 0.22789 -0.25178 -0.03099 0.42165 0.05631 33 1PX -0.24672 0.07164 -0.31641 -0.09539 0.08620 34 1PY -0.05909 -0.02172 0.10474 -0.14594 0.00780 35 1PZ 0.12839 -0.03276 0.16340 0.05252 -0.04432 36 12 H 1S -0.07050 0.10359 0.14695 -0.14605 0.13371 37 13 H 1S 0.02049 -0.03498 0.30452 0.21446 0.15033 38 14 H 1S -0.00493 0.13342 0.35174 -0.31986 -0.10659 39 15 O 1S -0.00159 0.00050 0.00040 0.00097 -0.00052 40 1PX 0.00882 0.00945 -0.00588 0.00003 0.00505 41 1PY 0.00137 -0.00374 -0.00043 -0.00205 0.00013 42 1PZ 0.00389 0.00340 -0.00300 -0.00069 0.00089 43 16 O 1S 0.00098 -0.00152 0.00018 -0.00087 -0.00009 44 1PX -0.00187 0.00060 0.00175 0.00080 -0.00086 45 1PY 0.00055 -0.00336 0.00032 -0.00116 -0.00038 46 1PZ -0.00419 0.00471 0.00036 0.00242 -0.00184 47 17 S 1S 0.00240 -0.00056 -0.00259 -0.00132 -0.00122 48 1PX 0.00893 -0.01015 -0.00160 -0.00609 0.00192 49 1PY 0.00314 0.00217 -0.00217 0.00010 -0.00178 50 1PZ 0.00073 -0.00582 -0.00213 -0.00131 -0.00383 51 1D 0 0.00313 0.00201 -0.00133 -0.00105 0.00203 52 1D+1 -0.00629 0.00495 0.00046 0.00444 -0.00511 53 1D-1 0.00006 0.00306 0.00158 0.00146 0.00731 54 1D+2 0.00313 0.00304 -0.00189 0.00021 0.00235 55 1D-2 0.00505 0.00174 -0.00324 -0.00080 0.00210 56 18 H 1S 0.18125 0.03370 0.07784 -0.19023 0.47077 57 19 H 1S -0.12719 0.00020 0.03217 0.09555 -0.11799 46 47 48 49 50 V V V V V Eigenvalues -- 0.21112 0.21258 0.21361 0.22100 0.22217 1 1 C 1S 0.02778 -0.13651 0.02450 -0.01430 0.10296 2 1PX -0.13442 0.00415 -0.06769 -0.09940 -0.08360 3 1PY 0.04222 -0.03011 0.35833 0.26640 -0.01015 4 1PZ 0.09167 -0.03566 0.14327 0.12170 0.06440 5 2 C 1S 0.10261 0.09325 -0.03935 0.07250 -0.07086 6 1PX -0.01686 -0.02441 0.00717 0.05664 -0.05989 7 1PY -0.11369 0.03591 -0.04439 -0.19457 -0.11675 8 1PZ -0.00153 0.02171 -0.02947 -0.05010 0.02281 9 3 C 1S 0.16527 -0.00900 -0.03741 0.15337 0.10349 10 1PX -0.00303 0.00079 0.01808 -0.11043 0.04058 11 1PY 0.14952 0.17667 -0.07889 0.05598 -0.11796 12 1PZ -0.01645 -0.02608 0.01278 0.05088 -0.01868 13 4 C 1S 0.11329 -0.41668 -0.09167 -0.20465 0.04257 14 1PX -0.23701 -0.02821 0.18081 -0.00374 0.01335 15 1PY 0.15849 -0.39601 0.00897 0.07533 0.04044 16 1PZ 0.12560 0.09894 -0.13862 -0.02386 -0.01396 17 5 H 1S 0.31237 0.23580 -0.16528 -0.04390 0.42907 18 6 H 1S -0.14057 0.11539 -0.35322 -0.25623 -0.14036 19 7 C 1S -0.21257 -0.13375 0.10774 -0.04103 -0.13404 20 1PX 0.08042 0.02105 -0.02470 0.13589 0.10167 21 1PY 0.14876 0.15225 -0.08963 -0.11520 0.37489 22 1PZ -0.04357 -0.01408 0.01798 -0.06914 -0.05304 23 8 C 1S -0.24651 -0.06972 -0.21805 0.23190 0.02721 24 1PX 0.07083 0.02048 -0.15499 0.21186 0.04144 25 1PY -0.38004 -0.09674 -0.04001 -0.02186 0.34734 26 1PZ -0.03297 -0.00332 0.07929 -0.11047 -0.02558 27 9 H 1S -0.17113 0.64987 -0.00960 0.07715 -0.05724 28 10 C 1S -0.15455 0.00890 0.05206 -0.31153 0.07334 29 1PX 0.00041 0.01090 -0.15985 -0.01113 -0.27289 30 1PY 0.02341 -0.00897 0.18171 -0.21087 -0.14367 31 1PZ -0.00115 -0.00827 0.08411 0.00598 0.14380 32 11 C 1S 0.04595 0.03998 0.18803 -0.18492 -0.07093 33 1PX -0.00920 0.01565 0.21511 -0.12958 0.15045 34 1PY 0.04563 -0.07568 -0.09920 0.21891 -0.25958 35 1PZ 0.00565 -0.00659 -0.11228 0.06638 -0.07728 36 12 H 1S 0.49504 0.10648 0.21156 -0.18357 -0.30277 37 13 H 1S 0.10202 -0.01550 0.07749 0.27338 0.23696 38 14 H 1S -0.00616 -0.08287 -0.33840 0.32004 -0.19830 39 15 O 1S 0.00061 -0.00300 0.00042 -0.00007 0.00056 40 1PX 0.00069 0.00206 0.00037 0.00479 0.00161 41 1PY -0.00141 0.00277 -0.00146 -0.00105 -0.00075 42 1PZ 0.00183 -0.00186 -0.00067 0.00171 0.00206 43 16 O 1S -0.00014 0.00018 -0.00060 -0.00050 0.00022 44 1PX -0.00122 0.00036 0.00052 -0.00039 0.00087 45 1PY 0.00051 -0.00081 0.00072 0.00025 -0.00072 46 1PZ 0.00042 -0.00171 0.00407 0.00285 0.00148 47 17 S 1S 0.00213 -0.00150 -0.00122 0.00026 0.00086 48 1PX 0.00060 0.00059 -0.00531 -0.00314 -0.00127 49 1PY 0.00194 0.00032 -0.00252 -0.00011 0.00190 50 1PZ 0.00342 -0.00252 -0.00216 -0.00197 -0.00012 51 1D 0 -0.00259 0.00672 0.00218 0.00454 -0.00024 52 1D+1 0.00054 -0.00101 0.00877 0.00663 0.00170 53 1D-1 -0.00546 0.00390 0.00066 -0.00031 -0.00370 54 1D+2 -0.00293 0.00601 0.00193 0.00364 -0.00022 55 1D-2 0.00300 -0.00187 0.00134 0.00417 -0.00045 56 18 H 1S -0.26279 0.12730 0.27990 0.17131 0.00656 57 19 H 1S -0.01926 0.06903 0.32333 0.23940 -0.11429 51 52 53 54 55 V V V V V Eigenvalues -- 0.22366 0.23532 0.28047 0.28989 0.29536 1 1 C 1S 0.05958 0.54483 -0.00323 0.01500 -0.01633 2 1PX -0.04297 -0.11556 0.00336 -0.00837 0.02307 3 1PY -0.23460 -0.15522 -0.00266 0.00316 -0.01521 4 1PZ -0.01568 0.13978 -0.00272 -0.01592 0.02299 5 2 C 1S 0.06015 -0.01036 -0.00170 -0.00188 0.00074 6 1PX -0.08506 0.19004 0.00098 0.00234 -0.00541 7 1PY 0.14883 0.10392 0.00024 0.00270 0.00193 8 1PZ 0.05059 -0.10499 0.00247 -0.00196 -0.00548 9 3 C 1S 0.00286 -0.07913 -0.00241 -0.00193 -0.00013 10 1PX 0.12456 -0.07612 -0.00169 0.00107 0.00183 11 1PY 0.12179 0.06488 -0.00300 -0.00018 0.00076 12 1PZ -0.07574 0.04466 -0.00468 0.00209 0.00200 13 4 C 1S 0.00845 -0.13213 -0.00460 0.00464 0.00649 14 1PX -0.07553 0.06412 0.01515 -0.00553 -0.00860 15 1PY -0.10879 -0.04034 -0.00283 -0.00346 0.00087 16 1PZ 0.07478 -0.04651 0.01298 -0.00502 -0.01113 17 5 H 1S -0.31223 0.00604 0.00021 0.00032 -0.00039 18 6 H 1S 0.06996 -0.41626 0.00495 -0.01259 0.00362 19 7 C 1S 0.33253 -0.08537 0.00020 -0.00009 0.00074 20 1PX 0.06345 -0.05656 -0.00075 -0.00060 0.00040 21 1PY -0.12811 -0.07726 0.00069 0.00016 0.00047 22 1PZ -0.03054 0.02820 -0.00001 0.00108 0.00083 23 8 C 1S -0.11895 0.05533 0.00037 0.00036 -0.00041 24 1PX 0.09771 -0.04152 -0.00057 -0.00097 -0.00018 25 1PY -0.00978 -0.07094 0.00023 -0.00007 -0.00009 26 1PZ -0.05056 0.02286 0.00130 0.00036 -0.00033 27 9 H 1S 0.10397 0.09398 0.00012 -0.00036 -0.00108 28 10 C 1S -0.25793 0.00534 0.00043 0.00033 0.00008 29 1PX -0.31039 0.09650 -0.00006 -0.00004 -0.00016 30 1PY -0.03643 0.02398 0.00026 0.00019 0.00008 31 1PZ 0.16278 -0.05098 -0.00026 -0.00045 0.00006 32 11 C 1S -0.06247 0.06669 0.00019 0.00032 -0.00018 33 1PX 0.23162 -0.08530 -0.00005 -0.00024 0.00031 34 1PY 0.09168 0.01134 -0.00030 -0.00033 0.00002 35 1PZ -0.12100 0.04487 -0.00018 0.00001 -0.00016 36 12 H 1S 0.06231 0.02001 -0.00024 0.00008 0.00037 37 13 H 1S 0.46702 -0.08928 -0.00028 -0.00028 0.00004 38 14 H 1S -0.07391 0.01922 -0.00021 -0.00015 -0.00005 39 15 O 1S -0.00085 -0.00117 -0.06252 -0.00455 0.05265 40 1PX 0.00010 0.00536 -0.02405 -0.02921 -0.06375 41 1PY 0.00086 -0.00313 0.21635 0.02859 -0.13601 42 1PZ 0.00072 0.00625 0.05895 -0.04927 0.02155 43 16 O 1S 0.00029 0.00047 -0.06422 -0.00361 0.04893 44 1PX -0.00025 0.00468 -0.19661 -0.04433 0.10573 45 1PY -0.00072 -0.00438 0.04472 0.02677 0.06578 46 1PZ -0.00104 0.00840 0.11520 -0.06523 -0.05192 47 17 S 1S 0.00187 0.00329 0.11477 0.00515 -0.07748 48 1PX 0.00216 -0.00868 -0.01146 0.01440 0.04395 49 1PY 0.00147 0.00642 0.00909 -0.00659 -0.05590 50 1PZ 0.00126 -0.00569 -0.00400 0.03786 -0.01944 51 1D 0 -0.00181 -0.00216 -0.24082 0.66189 0.65986 52 1D+1 -0.00436 0.00969 0.21997 -0.37260 0.50494 53 1D-1 -0.00277 -0.01289 -0.32662 0.42653 -0.49117 54 1D+2 -0.00162 0.00114 0.00904 -0.12066 0.07347 55 1D-2 -0.00100 -0.00374 0.81245 0.46146 -0.05703 56 18 H 1S -0.10884 0.17031 -0.00269 -0.00279 -0.00065 57 19 H 1S -0.24967 -0.51963 0.00051 -0.00443 0.00018 56 57 V V Eigenvalues -- 0.30136 0.33221 1 1 C 1S -0.00204 0.00106 2 1PX -0.00303 0.00001 3 1PY -0.01161 0.00116 4 1PZ 0.00541 -0.00024 5 2 C 1S 0.00270 0.00051 6 1PX -0.00020 0.00030 7 1PY -0.00164 0.00059 8 1PZ 0.00355 -0.00018 9 3 C 1S 0.00034 0.00061 10 1PX 0.00258 0.00009 11 1PY 0.00070 0.00020 12 1PZ 0.00147 0.00114 13 4 C 1S 0.01011 0.01010 14 1PX -0.01664 -0.01475 15 1PY -0.00513 -0.00386 16 1PZ -0.01553 -0.01960 17 5 H 1S 0.00012 -0.00004 18 6 H 1S 0.00028 -0.00101 19 7 C 1S -0.00037 0.00008 20 1PX 0.00051 -0.00009 21 1PY -0.00032 -0.00006 22 1PZ -0.00123 -0.00005 23 8 C 1S -0.00063 -0.00006 24 1PX 0.00037 -0.00034 25 1PY 0.00013 -0.00012 26 1PZ -0.00019 0.00006 27 9 H 1S -0.00142 0.00100 28 10 C 1S -0.00006 0.00005 29 1PX -0.00012 -0.00010 30 1PY 0.00006 0.00010 31 1PZ 0.00025 -0.00008 32 11 C 1S -0.00020 0.00002 33 1PX 0.00008 -0.00001 34 1PY 0.00025 0.00003 35 1PZ -0.00002 -0.00005 36 12 H 1S 0.00036 0.00032 37 13 H 1S 0.00014 0.00001 38 14 H 1S 0.00011 0.00000 39 15 O 1S 0.00911 0.08362 40 1PX -0.06044 -0.13287 41 1PY -0.00192 -0.15485 42 1PZ -0.12695 0.01624 43 16 O 1S 0.01451 -0.10208 44 1PX 0.08825 -0.17779 45 1PY -0.01908 -0.14930 46 1PZ 0.11611 0.04336 47 17 S 1S -0.01916 0.01148 48 1PX 0.01328 -0.15337 49 1PY -0.00195 -0.14798 50 1PZ -0.00740 0.03038 51 1D 0 -0.04672 0.04977 52 1D+1 0.61928 -0.34630 53 1D-1 0.63796 -0.17031 54 1D+2 0.39506 0.82811 55 1D-2 0.08975 0.02304 56 18 H 1S -0.00089 0.00087 57 19 H 1S -0.00521 -0.00052 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12763 2 1PX -0.06507 1.08279 3 1PY -0.01468 -0.03927 1.17108 4 1PZ -0.00668 0.03800 0.00860 1.15236 5 2 C 1S 0.31650 0.45808 0.16751 -0.16085 1.08854 6 1PX -0.45421 -0.30802 -0.26148 0.45757 0.01616 7 1PY -0.15396 -0.23977 0.05546 0.03288 0.00450 8 1PZ 0.13021 0.53374 -0.01951 0.55084 0.01115 9 3 C 1S -0.01345 -0.01577 -0.02603 0.00031 0.28202 10 1PX 0.00554 -0.00311 -0.00305 -0.01890 -0.08205 11 1PY 0.01771 0.03098 0.03167 -0.00626 -0.46585 12 1PZ -0.00506 -0.02512 0.00409 -0.04376 0.06620 13 4 C 1S -0.02302 0.01444 -0.02051 0.01068 -0.01055 14 1PX 0.02846 -0.09577 0.04237 -0.13582 -0.00568 15 1PY 0.01733 -0.03068 0.01491 -0.05727 0.02130 16 1PZ 0.01911 -0.10804 0.04315 -0.22734 -0.01101 17 5 H 1S -0.01004 -0.01173 -0.00606 -0.00360 -0.01421 18 6 H 1S 0.55138 -0.46419 0.46444 0.46128 -0.00626 19 7 C 1S -0.02089 -0.02542 0.01953 0.00962 0.27285 20 1PX 0.01726 0.01242 0.00320 -0.02507 -0.31553 21 1PY 0.00204 -0.02513 -0.00165 0.01308 0.32287 22 1PZ -0.00657 -0.02889 0.00522 -0.02645 0.17659 23 8 C 1S 0.01981 0.03095 0.01094 -0.00174 -0.00918 24 1PX -0.03020 -0.02634 -0.01937 0.02852 0.01656 25 1PY -0.01162 -0.01567 -0.00391 0.00073 0.01356 26 1PZ 0.00808 0.05136 -0.00440 0.04956 -0.00881 27 9 H 1S 0.00835 -0.00571 0.00544 0.00101 0.05141 28 10 C 1S 0.00415 0.00673 0.00388 -0.00310 -0.02468 29 1PX -0.00130 0.00442 -0.00302 0.01376 0.00936 30 1PY 0.00031 -0.00259 -0.00133 0.00082 0.01270 31 1PZ 0.00117 0.01167 -0.00109 0.02128 -0.01284 32 11 C 1S 0.02300 0.02750 0.00310 -0.00770 -0.00143 33 1PX -0.01855 -0.07705 0.01036 -0.07244 0.01425 34 1PY -0.00865 -0.01357 -0.00091 0.00266 -0.00445 35 1PZ 0.03429 -0.06816 0.03678 -0.16247 -0.00983 36 12 H 1S -0.00775 -0.01108 -0.00593 0.00086 0.04036 37 13 H 1S 0.00517 0.00756 0.00128 -0.00012 0.00655 38 14 H 1S -0.00758 -0.01208 -0.00115 0.00409 0.05064 39 15 O 1S 0.00502 -0.01794 0.00157 -0.03278 -0.00224 40 1PX -0.01655 0.01037 -0.00091 0.01758 -0.01215 41 1PY 0.01407 -0.02874 0.02335 -0.04195 0.00490 42 1PZ -0.03319 0.03258 -0.02158 0.00563 -0.00799 43 16 O 1S -0.00025 0.00330 0.00186 -0.00630 0.00453 44 1PX -0.02657 0.04675 -0.02077 0.05024 0.00921 45 1PY 0.01897 -0.02736 0.00592 -0.06204 0.00354 46 1PZ -0.04743 0.06443 -0.04278 0.07465 -0.00491 47 17 S 1S 0.00660 -0.03844 0.02263 -0.06337 -0.00556 48 1PX 0.05554 -0.08853 0.05719 -0.16812 0.01272 49 1PY -0.04146 0.08835 -0.02106 0.14379 0.00126 50 1PZ 0.08449 -0.15894 0.08975 -0.19442 0.00575 51 1D 0 -0.00097 -0.00580 0.00768 0.00944 -0.00453 52 1D+1 0.01835 -0.03015 0.02030 -0.03708 -0.00018 53 1D-1 -0.00977 0.01118 -0.00362 0.00751 -0.00153 54 1D+2 0.00698 -0.01022 0.01480 -0.02713 0.00331 55 1D-2 -0.00982 0.02291 -0.00935 0.03736 0.00151 56 18 H 1S 0.00289 0.00255 0.01362 0.00362 -0.01532 57 19 H 1S 0.55070 -0.16430 -0.79258 -0.00408 -0.00523 6 7 8 9 10 6 1PX 0.90685 7 1PY 0.00226 0.93023 8 1PZ -0.03986 0.00486 0.87721 9 3 C 1S 0.10405 0.46491 -0.02362 1.08698 10 1PX 0.12244 -0.13239 0.12354 0.01377 0.99468 11 1PY -0.14921 -0.61587 0.04670 -0.01147 0.00715 12 1PZ 0.13650 0.09486 0.32631 0.01202 0.04884 13 4 C 1S -0.00691 -0.01126 -0.01336 0.31635 -0.34785 14 1PX 0.02362 -0.02130 0.04164 0.35129 -0.03707 15 1PY 0.02906 0.01739 0.01618 -0.35247 0.40402 16 1PZ 0.02835 -0.01557 0.04899 -0.11601 0.38385 17 5 H 1S -0.01811 0.00363 0.01307 0.03997 -0.01144 18 6 H 1S 0.02257 0.01244 0.03877 -0.01494 -0.00669 19 7 C 1S 0.31168 -0.29950 -0.18028 -0.01169 0.00034 20 1PX -0.19797 0.32149 0.29263 0.01358 0.00817 21 1PY 0.32801 -0.22386 -0.18974 -0.02402 0.01430 22 1PZ 0.27388 -0.17303 0.18158 -0.00885 0.00902 23 8 C 1S -0.00532 -0.01004 -0.00326 0.27513 0.39144 24 1PX 0.00442 0.02315 0.00163 -0.40479 -0.39576 25 1PY -0.00722 0.01700 0.00873 -0.14360 -0.17681 26 1PZ -0.01003 -0.00999 -0.01051 0.22863 0.38210 27 9 H 1S 0.01622 0.06875 0.00514 -0.01202 0.01782 28 10 C 1S -0.01577 -0.00085 0.00947 -0.00224 -0.00301 29 1PX -0.02127 0.00234 -0.05556 0.01663 0.00704 30 1PY 0.01528 -0.02146 -0.00922 -0.00523 -0.01112 31 1PZ -0.05319 -0.00770 -0.09499 -0.01031 -0.02697 32 11 C 1S -0.00024 0.00153 0.00274 -0.02491 -0.01487 33 1PX 0.01946 -0.02098 0.01104 0.00201 -0.03055 34 1PY 0.00611 0.00794 -0.00263 -0.01683 -0.02163 35 1PZ 0.01854 0.00522 0.03925 -0.01062 -0.04534 36 12 H 1S 0.01178 0.05828 -0.00061 -0.01689 -0.02638 37 13 H 1S 0.00543 -0.00038 -0.00449 0.05021 0.06113 38 14 H 1S 0.04871 -0.04586 -0.02928 0.00584 0.00544 39 15 O 1S 0.00500 -0.00188 0.00673 -0.00125 0.03147 40 1PX 0.04486 -0.00479 0.07601 -0.00829 0.01050 41 1PY 0.00624 -0.00148 0.01716 0.00756 0.00613 42 1PZ 0.05980 -0.01171 0.11369 -0.00076 0.02406 43 16 O 1S -0.00904 0.00107 -0.00895 0.00022 -0.00243 44 1PX -0.00614 -0.00131 0.00501 0.00161 -0.02449 45 1PY -0.01582 0.00049 -0.02467 -0.00205 0.03111 46 1PZ 0.04806 -0.00954 0.08826 0.00012 -0.02487 47 17 S 1S 0.03748 -0.00547 0.07245 -0.00037 0.00476 48 1PX -0.03034 0.00573 -0.03270 -0.00296 0.03448 49 1PY -0.00392 0.00413 -0.00512 0.00537 -0.06596 50 1PZ -0.05037 0.00990 -0.09258 -0.00238 0.04684 51 1D 0 0.01761 -0.00185 0.02685 0.00031 0.00146 52 1D+1 -0.00954 0.00201 -0.01549 -0.00028 0.00870 53 1D-1 0.01519 -0.00285 0.02777 -0.00036 0.01138 54 1D+2 -0.00604 0.00025 -0.00129 -0.00282 0.01368 55 1D-2 -0.00589 0.00154 -0.01016 -0.00301 -0.00689 56 18 H 1S -0.01340 -0.01818 -0.01823 -0.01362 0.01149 57 19 H 1S 0.01307 -0.01629 0.00563 0.05079 -0.01508 11 12 13 14 15 11 1PY 0.97697 12 1PZ 0.00821 1.07789 13 4 C 1S 0.33760 0.10613 1.13637 14 1PX 0.37825 0.47291 -0.02558 0.96916 15 1PY -0.22188 -0.02382 0.04746 0.02401 1.07008 16 1PZ -0.08034 0.56535 0.03815 -0.12779 -0.06277 17 5 H 1S -0.05788 0.01012 -0.00657 -0.00766 0.00682 18 6 H 1S 0.01824 -0.02519 0.00253 -0.01443 -0.01615 19 7 C 1S 0.01710 -0.00370 0.02060 0.02395 -0.02176 20 1PX -0.02312 0.01296 -0.02306 -0.00844 0.02840 21 1PY 0.03137 -0.01370 0.02378 0.02834 -0.02073 22 1PZ 0.01563 0.01914 0.00734 0.04662 0.00110 23 8 C 1S 0.12106 -0.22483 -0.01894 -0.02112 -0.00740 24 1PX -0.16416 0.40461 0.00668 0.02568 -0.00378 25 1PY 0.03604 0.10176 -0.01122 0.00929 -0.00572 26 1PZ 0.09031 0.11715 -0.01158 0.01767 0.01855 27 9 H 1S -0.00737 -0.01450 0.55462 0.11001 0.77544 28 10 C 1S -0.00121 0.00451 0.02349 0.02275 -0.01497 29 1PX 0.01435 -0.03171 -0.01637 -0.07163 -0.00366 30 1PY 0.00451 0.00781 0.02216 0.02291 -0.01572 31 1PZ -0.01145 -0.03053 0.02486 -0.09002 -0.04605 32 11 C 1S 0.00864 0.00873 0.00400 0.00490 -0.00627 33 1PX -0.00763 -0.04934 0.00201 -0.01417 -0.00551 34 1PY -0.00811 0.01276 0.00043 0.00171 -0.00337 35 1PZ 0.01091 -0.10143 0.00755 -0.02655 -0.01444 36 12 H 1S 0.00003 0.01433 -0.01183 -0.00790 0.01016 37 13 H 1S 0.01818 -0.03618 -0.00658 -0.00753 0.00546 38 14 H 1S -0.00071 -0.00378 0.00548 0.00652 -0.00397 39 15 O 1S 0.00681 0.06005 -0.00976 -0.02886 -0.01392 40 1PX 0.00037 0.02295 0.03877 -0.11746 -0.05148 41 1PY 0.00714 0.01964 0.01996 -0.06619 -0.01051 42 1PZ 0.00525 0.04725 0.02487 -0.14909 -0.05850 43 16 O 1S -0.00210 -0.00457 0.00179 0.00267 0.00114 44 1PX -0.00531 -0.04455 0.00582 0.00448 0.00117 45 1PY -0.00083 0.05173 -0.01026 0.00958 0.00232 46 1PZ -0.00141 -0.04652 0.00748 -0.03710 -0.01544 47 17 S 1S 0.00332 0.01289 0.01013 -0.05498 -0.01980 48 1PX -0.00279 0.06026 -0.00383 0.00586 0.00318 49 1PY -0.00635 -0.10952 0.02983 -0.01908 -0.00356 50 1PZ 0.00784 0.08752 -0.02111 0.06048 0.02358 51 1D 0 0.00247 0.00371 0.00115 -0.02103 -0.01012 52 1D+1 0.00237 0.01761 -0.00381 0.00360 0.00079 53 1D-1 0.00194 0.01937 -0.00360 -0.01353 -0.00608 54 1D+2 -0.00138 0.02077 -0.00232 -0.01052 -0.00442 55 1D-2 -0.00471 -0.01796 0.00246 0.01157 0.00710 56 18 H 1S -0.02378 -0.00567 0.55899 -0.61100 -0.17261 57 19 H 1S -0.06835 0.00992 0.00958 -0.01027 -0.00554 16 17 18 19 20 16 1PZ 0.92506 17 5 H 1S -0.00205 0.84016 18 6 H 1S -0.01084 0.00388 0.82381 19 7 C 1S 0.00040 0.56829 0.05062 1.11347 20 1PX 0.02324 -0.16096 -0.05541 -0.02376 1.01295 21 1PY 0.00274 -0.77646 0.04051 -0.06213 0.01810 22 1PZ 0.04781 0.08495 0.01234 0.00769 0.03283 23 8 C 1S 0.01325 0.00860 0.00432 -0.02102 -0.00139 24 1PX 0.00912 -0.00220 -0.00369 0.00472 -0.07656 25 1PY -0.00508 -0.00352 -0.00293 0.01338 0.00258 26 1PZ 0.04144 0.00045 0.00698 -0.00129 -0.10752 27 9 H 1S -0.21523 0.00935 -0.00044 -0.00817 0.00889 28 10 C 1S -0.00764 0.04773 -0.00206 0.00142 -0.00511 29 1PX -0.07324 -0.01699 0.00639 0.00883 0.00444 30 1PY -0.00662 -0.07128 0.00256 0.00438 0.02275 31 1PZ -0.15512 0.00764 0.00951 -0.00279 -0.02079 32 11 C 1S -0.00159 -0.01518 -0.00623 0.31434 0.42040 33 1PX -0.01686 0.01218 0.00230 -0.43172 -0.24189 34 1PY -0.00113 -0.00190 0.00148 -0.14701 -0.19445 35 1PZ -0.03483 -0.00487 -0.01730 0.22305 0.58531 36 12 H 1S -0.00302 0.01122 -0.00301 0.00787 0.00001 37 13 H 1S 0.00350 -0.01194 0.00080 0.03941 0.04624 38 14 H 1S 0.00033 -0.01479 0.01057 -0.02003 -0.01621 39 15 O 1S -0.04646 -0.00044 -0.00324 0.00110 0.00282 40 1PX -0.15886 -0.00107 -0.01206 0.00188 0.00095 41 1PY -0.08020 -0.00004 0.00470 0.00027 0.00228 42 1PZ -0.19520 -0.00207 -0.03480 -0.00026 -0.00054 43 16 O 1S 0.00779 0.00014 0.00015 -0.00033 -0.00003 44 1PX 0.01762 -0.00022 -0.00884 -0.00311 -0.00524 45 1PY 0.00953 0.00010 -0.00125 0.00080 0.00466 46 1PZ -0.04470 -0.00136 -0.02520 -0.00364 -0.00490 47 17 S 1S -0.07999 -0.00049 0.00137 0.00204 0.00229 48 1PX 0.00968 0.00108 0.00868 0.00371 0.00808 49 1PY -0.00942 0.00009 0.00416 -0.00243 -0.00924 50 1PZ 0.05170 0.00141 0.06472 0.00657 0.01181 51 1D 0 -0.02951 -0.00021 0.00765 0.00089 -0.00073 52 1D+1 -0.00246 0.00023 0.01096 0.00111 0.00220 53 1D-1 -0.02775 -0.00046 -0.00893 0.00013 0.00028 54 1D+2 -0.01172 0.00000 0.00057 0.00027 0.00163 55 1D-2 0.02300 0.00015 0.00037 -0.00060 -0.00224 56 18 H 1S 0.49831 -0.00255 0.04307 0.00356 -0.00331 57 19 H 1S -0.00471 0.01836 0.01730 -0.01897 0.01363 21 22 23 24 25 21 1PY 1.07712 22 1PZ -0.01054 1.05217 23 8 C 1S -0.01502 0.00083 1.11006 24 1PX 0.00735 -0.11107 0.00743 0.96199 25 1PY 0.00658 -0.00328 0.06812 0.01211 1.05548 26 1PZ -0.00380 -0.22720 -0.00656 -0.00542 -0.00547 27 9 H 1S -0.01150 -0.00476 -0.01847 0.01943 0.00826 28 10 C 1S -0.01281 0.00334 0.31415 0.31909 -0.35209 29 1PX -0.00485 -0.01947 -0.33591 -0.02188 0.32893 30 1PY 0.01956 -0.01177 0.33677 0.32676 -0.22424 31 1PZ 0.00455 -0.02131 0.17734 0.47951 -0.16674 32 11 C 1S 0.17087 -0.21711 0.00212 0.00113 0.01145 33 1PX -0.19703 0.58389 0.00673 0.01054 0.00969 34 1PY 0.04678 0.10104 -0.00437 -0.01558 0.01823 35 1PZ 0.10305 0.58713 -0.00066 0.00665 -0.00667 36 12 H 1S 0.00267 -0.00015 0.56925 0.13697 0.78374 37 13 H 1S 0.01853 -0.02307 -0.01779 -0.00444 0.01424 38 14 H 1S -0.01001 0.00852 0.03954 0.03420 -0.03845 39 15 O 1S 0.00165 0.00886 0.00081 0.00234 -0.00057 40 1PX 0.00310 0.00809 0.00557 0.00895 -0.00259 41 1PY -0.00006 0.00503 -0.00037 0.00328 0.00040 42 1PZ 0.00161 -0.00036 0.00461 0.01335 -0.00128 43 16 O 1S -0.00053 -0.00144 0.00037 -0.00119 -0.00015 44 1PX -0.00338 -0.01926 0.00055 -0.00351 -0.00006 45 1PY 0.00083 0.01091 0.00029 0.00026 -0.00028 46 1PZ -0.00242 -0.01759 0.00123 0.00562 -0.00014 47 17 S 1S 0.00315 0.01204 0.00199 0.00672 -0.00090 48 1PX 0.00328 0.02483 0.00203 -0.00212 -0.00124 49 1PY -0.00346 -0.02631 0.00011 -0.00306 0.00025 50 1PZ 0.00471 0.03899 -0.00198 -0.00673 -0.00003 51 1D 0 0.00085 0.00094 0.00039 0.00318 -0.00002 52 1D+1 0.00086 0.00674 -0.00036 0.00040 0.00013 53 1D-1 0.00055 0.00138 0.00048 0.00276 -0.00021 54 1D+2 0.00011 0.00335 0.00106 0.00105 -0.00041 55 1D-2 -0.00087 -0.00655 0.00049 -0.00274 -0.00027 56 18 H 1S 0.00448 0.00125 0.05196 -0.06483 -0.01310 57 19 H 1S -0.01588 -0.00678 -0.00601 0.00930 0.00460 26 27 28 29 30 26 1PZ 0.94557 27 9 H 1S -0.00451 0.85208 28 10 C 1S -0.16597 0.00412 1.10552 29 1PX 0.47756 -0.00405 0.06086 1.06581 30 1PY -0.16827 0.00161 0.01357 0.01814 0.98717 31 1PZ 0.63999 0.00343 -0.03287 -0.00236 -0.01004 32 11 C 1S -0.00040 -0.00146 0.26708 -0.10027 -0.46509 33 1PX 0.01046 -0.00074 0.08240 0.11792 -0.14028 34 1PY 0.00844 0.00101 0.46801 -0.14121 -0.63649 35 1PZ 0.02761 -0.00503 -0.04360 0.12815 0.07374 36 12 H 1S -0.07694 0.01979 -0.01841 0.01463 -0.01072 37 13 H 1S 0.00162 -0.00377 0.57192 0.68010 0.21077 38 14 H 1S -0.01821 -0.00080 -0.01993 0.00585 0.02573 39 15 O 1S 0.00857 0.00126 0.00021 -0.01081 0.00034 40 1PX 0.03630 0.00837 -0.00063 -0.00645 -0.00026 41 1PY 0.00546 0.00572 0.00041 -0.00357 0.00037 42 1PZ 0.04044 0.00535 -0.00032 -0.00702 -0.00012 43 16 O 1S -0.00108 0.00081 -0.00001 0.00057 -0.00016 44 1PX -0.00551 -0.00026 0.00005 0.01060 -0.00055 45 1PY 0.00227 -0.00393 -0.00006 -0.01130 -0.00005 46 1PZ 0.01412 -0.00339 -0.00018 0.01185 -0.00034 47 17 S 1S 0.01988 0.00545 -0.00015 -0.00361 0.00035 48 1PX 0.00385 0.00445 -0.00011 -0.01534 0.00002 49 1PY -0.00721 0.01407 -0.00002 0.02177 -0.00046 50 1PZ -0.01803 0.00771 0.00053 -0.02139 0.00085 51 1D 0 0.00720 -0.00338 -0.00005 -0.00005 0.00011 52 1D+1 -0.00043 0.00057 0.00014 -0.00396 0.00020 53 1D-1 0.00734 -0.00038 0.00000 -0.00348 0.00007 54 1D+2 0.00558 -0.00245 -0.00009 -0.00406 -0.00018 55 1D-2 -0.00355 0.00416 -0.00023 0.00378 -0.00035 56 18 H 1S 0.02218 -0.00735 -0.00792 0.00972 -0.00742 57 19 H 1S -0.00378 0.00415 -0.00133 0.00088 -0.00156 31 32 33 34 35 31 1PZ 1.06046 32 11 C 1S 0.05357 1.10822 33 1PX 0.12690 0.05062 0.99978 34 1PY 0.07623 -0.03895 -0.03942 1.00191 35 1PZ 0.29447 -0.02705 -0.03567 0.02004 0.94947 36 12 H 1S -0.00805 0.04830 0.01070 0.07261 -0.00720 37 13 H 1S -0.35722 -0.01807 -0.00063 -0.01993 0.00095 38 14 H 1S -0.00277 0.57052 0.54221 -0.51678 -0.27939 39 15 O 1S -0.02045 -0.00008 -0.00253 -0.00015 -0.00523 40 1PX -0.01390 -0.00036 -0.01739 -0.00056 -0.03389 41 1PY -0.00607 0.00023 -0.00388 0.00002 -0.00722 42 1PZ -0.01520 0.00052 -0.02615 -0.00061 -0.04876 43 16 O 1S 0.00095 0.00014 0.00103 -0.00005 0.00270 44 1PX 0.01991 0.00061 0.00018 -0.00021 0.00283 45 1PY -0.02192 -0.00003 0.00235 -0.00008 0.00463 46 1PZ 0.02179 0.00069 -0.01759 -0.00037 -0.03189 47 17 S 1S -0.00724 0.00021 -0.01579 -0.00034 -0.03044 48 1PX -0.02982 -0.00004 0.00162 -0.00025 0.00344 49 1PY 0.04171 0.00011 0.00350 0.00021 0.00775 50 1PZ -0.03901 -0.00108 0.02012 0.00031 0.03468 51 1D 0 -0.00018 -0.00008 -0.00541 0.00000 -0.01091 52 1D+1 -0.00709 -0.00012 0.00244 0.00012 0.00428 53 1D-1 -0.00690 0.00009 -0.00591 -0.00013 -0.01130 54 1D+2 -0.00824 0.00006 -0.00133 -0.00012 -0.00201 55 1D-2 0.00655 -0.00010 0.00283 -0.00008 0.00569 56 18 H 1S -0.00530 -0.00226 0.00434 -0.00287 0.00862 57 19 H 1S -0.00097 0.00472 -0.00704 0.00011 0.00018 36 37 38 39 40 36 12 H 1S 0.85672 37 13 H 1S -0.01435 0.84613 38 14 H 1S -0.01428 -0.01124 0.85880 39 15 O 1S -0.00050 0.00018 0.00038 1.88352 40 1PX 0.00022 0.00133 0.00060 0.08283 1.61782 41 1PY -0.00035 -0.00017 0.00002 0.21991 -0.13707 42 1PZ -0.00086 0.00100 -0.00012 -0.00943 -0.05569 43 16 O 1S 0.00017 0.00011 -0.00017 0.04378 0.06743 44 1PX 0.00048 0.00014 -0.00103 0.06791 0.05442 45 1PY 0.00000 0.00019 0.00019 -0.07316 0.27173 46 1PZ 0.00001 0.00033 -0.00094 -0.05565 -0.07393 47 17 S 1S -0.00051 0.00049 0.00053 0.05258 -0.13604 48 1PX -0.00011 0.00061 0.00070 0.10819 0.40253 49 1PY 0.00095 -0.00016 -0.00085 0.32669 -0.41313 50 1PZ -0.00087 -0.00064 0.00168 0.04195 -0.00834 51 1D 0 -0.00023 0.00005 0.00020 -0.06739 -0.01010 52 1D+1 -0.00018 -0.00015 0.00025 -0.00327 -0.03883 53 1D-1 -0.00032 0.00015 0.00008 -0.00601 -0.02044 54 1D+2 -0.00001 0.00029 -0.00002 -0.05253 0.27216 55 1D-2 0.00038 0.00018 -0.00019 0.09260 0.13912 56 18 H 1S 0.00433 0.01095 0.00043 -0.00474 -0.00063 57 19 H 1S 0.00912 -0.00018 -0.00415 0.00438 -0.00601 41 42 43 44 45 41 1PY 1.50566 42 1PZ 0.01696 1.62371 43 16 O 1S -0.07529 -0.04585 1.87429 44 1PX -0.06720 -0.16210 -0.22914 1.50218 45 1PY 0.09846 -0.04663 -0.10490 -0.12778 1.61571 46 1PZ 0.12681 -0.22653 0.06990 0.01251 0.02798 47 17 S 1S -0.13982 0.02738 0.06642 0.14252 0.13670 48 1PX -0.29271 0.01642 -0.32723 -0.45086 -0.41032 49 1PY -0.56657 -0.07608 -0.11207 -0.27745 0.41321 50 1PZ -0.16502 0.58286 0.11377 0.41079 0.15262 51 1D 0 0.20502 0.02488 -0.05556 -0.13715 0.03479 52 1D+1 0.00130 0.15275 -0.04279 -0.15981 -0.07441 53 1D-1 -0.00325 0.24044 -0.02335 -0.13064 0.01698 54 1D+2 0.07083 -0.00024 0.04511 0.01926 0.28494 55 1D-2 -0.35262 -0.06449 0.09016 0.31495 -0.14734 56 18 H 1S 0.00987 0.01328 0.00246 0.01086 -0.00928 57 19 H 1S -0.01249 -0.00036 0.00007 -0.00193 0.00515 46 47 48 49 50 46 1PZ 1.63208 47 17 S 1S -0.00316 1.88429 48 1PX 0.35571 0.15103 0.80567 49 1PY 0.08313 -0.16063 -0.06069 0.82719 50 1PZ 0.48875 -0.15344 -0.03738 0.03261 0.81282 51 1D 0 0.18554 0.09735 0.07664 -0.08103 -0.02177 52 1D+1 -0.16762 0.02365 0.05847 -0.01311 -0.05401 53 1D-1 -0.10250 0.02931 0.02061 0.01608 0.01662 54 1D+2 -0.08335 -0.00013 -0.06764 -0.06900 0.00990 55 1D-2 -0.18061 -0.15872 -0.05898 0.05817 0.07405 56 18 H 1S 0.01084 0.00511 -0.00581 0.03115 -0.01865 57 19 H 1S 0.00070 0.00110 0.00330 -0.01629 0.00454 51 52 53 54 55 51 1D 0 0.07447 52 1D+1 0.00376 0.05103 53 1D-1 0.00824 0.03992 0.04831 54 1D+2 0.00330 -0.01270 0.00125 0.09683 55 1D-2 -0.11445 -0.02597 -0.02977 -0.00623 0.20872 56 18 H 1S 0.00031 -0.00511 -0.00666 -0.00372 0.00385 57 19 H 1S -0.00509 -0.00100 -0.00341 -0.00606 0.00008 56 57 56 18 H 1S 0.85238 57 19 H 1S 0.00026 0.82458 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12763 2 1PX 0.00000 1.08279 3 1PY 0.00000 0.00000 1.17108 4 1PZ 0.00000 0.00000 0.00000 1.15236 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08854 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90685 7 1PY 0.00000 0.93023 8 1PZ 0.00000 0.00000 0.87721 9 3 C 1S 0.00000 0.00000 0.00000 1.08698 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99468 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97697 12 1PZ 0.00000 1.07789 13 4 C 1S 0.00000 0.00000 1.13637 14 1PX 0.00000 0.00000 0.00000 0.96916 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07008 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.92506 17 5 H 1S 0.00000 0.84016 18 6 H 1S 0.00000 0.00000 0.82381 19 7 C 1S 0.00000 0.00000 0.00000 1.11347 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01295 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.07712 22 1PZ 0.00000 1.05217 23 8 C 1S 0.00000 0.00000 1.11006 24 1PX 0.00000 0.00000 0.00000 0.96199 25 1PY 0.00000 0.00000 0.00000 0.00000 1.05548 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94557 27 9 H 1S 0.00000 0.85208 28 10 C 1S 0.00000 0.00000 1.10552 29 1PX 0.00000 0.00000 0.00000 1.06581 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98717 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.06046 32 11 C 1S 0.00000 1.10822 33 1PX 0.00000 0.00000 0.99978 34 1PY 0.00000 0.00000 0.00000 1.00191 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.94947 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85672 37 13 H 1S 0.00000 0.84613 38 14 H 1S 0.00000 0.00000 0.85880 39 15 O 1S 0.00000 0.00000 0.00000 1.88352 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61782 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50566 42 1PZ 0.00000 1.62371 43 16 O 1S 0.00000 0.00000 1.87429 44 1PX 0.00000 0.00000 0.00000 1.50218 45 1PY 0.00000 0.00000 0.00000 0.00000 1.61571 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63208 47 17 S 1S 0.00000 1.88429 48 1PX 0.00000 0.00000 0.80567 49 1PY 0.00000 0.00000 0.00000 0.82719 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.81282 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07447 52 1D+1 0.00000 0.05103 53 1D-1 0.00000 0.00000 0.04831 54 1D+2 0.00000 0.00000 0.00000 0.09683 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20872 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85238 57 19 H 1S 0.00000 0.82458 Gross orbital populations: 1 1 1 C 1S 1.12763 2 1PX 1.08279 3 1PY 1.17108 4 1PZ 1.15236 5 2 C 1S 1.08854 6 1PX 0.90685 7 1PY 0.93023 8 1PZ 0.87721 9 3 C 1S 1.08698 10 1PX 0.99468 11 1PY 0.97697 12 1PZ 1.07789 13 4 C 1S 1.13637 14 1PX 0.96916 15 1PY 1.07008 16 1PZ 0.92506 17 5 H 1S 0.84016 18 6 H 1S 0.82381 19 7 C 1S 1.11347 20 1PX 1.01295 21 1PY 1.07712 22 1PZ 1.05217 23 8 C 1S 1.11006 24 1PX 0.96199 25 1PY 1.05548 26 1PZ 0.94557 27 9 H 1S 0.85208 28 10 C 1S 1.10552 29 1PX 1.06581 30 1PY 0.98717 31 1PZ 1.06046 32 11 C 1S 1.10822 33 1PX 0.99978 34 1PY 1.00191 35 1PZ 0.94947 36 12 H 1S 0.85672 37 13 H 1S 0.84613 38 14 H 1S 0.85880 39 15 O 1S 1.88352 40 1PX 1.61782 41 1PY 1.50566 42 1PZ 1.62371 43 16 O 1S 1.87429 44 1PX 1.50218 45 1PY 1.61571 46 1PZ 1.63208 47 17 S 1S 1.88429 48 1PX 0.80567 49 1PY 0.82719 50 1PZ 0.81282 51 1D 0 0.07447 52 1D+1 0.05103 53 1D-1 0.04831 54 1D+2 0.09683 55 1D-2 0.20872 56 18 H 1S 0.85238 57 19 H 1S 0.82458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.533851 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.802836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100663 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.255706 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.073093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.218961 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.059375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856716 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846128 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858802 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630719 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624261 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.809346 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852384 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824583 Mulliken charges: 1 1 C -0.533851 2 C 0.197164 3 C -0.136527 4 C -0.100663 5 H 0.159837 6 H 0.176190 7 C -0.255706 8 C -0.073093 9 H 0.147923 10 C -0.218961 11 C -0.059375 12 H 0.143284 13 H 0.153872 14 H 0.141198 15 O -0.630719 16 O -0.624261 17 S 1.190654 18 H 0.147616 19 H 0.175417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182244 2 C 0.197164 3 C -0.136527 4 C 0.194876 7 C -0.095869 8 C 0.070191 10 C -0.065090 11 C 0.081823 15 O -0.630719 16 O -0.624261 17 S 1.190654 APT charges: 1 1 C -0.533851 2 C 0.197164 3 C -0.136527 4 C -0.100663 5 H 0.159837 6 H 0.176190 7 C -0.255706 8 C -0.073093 9 H 0.147923 10 C -0.218961 11 C -0.059375 12 H 0.143284 13 H 0.153872 14 H 0.141198 15 O -0.630719 16 O -0.624261 17 S 1.190654 18 H 0.147616 19 H 0.175417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182244 2 C 0.197164 3 C -0.136527 4 C 0.194876 7 C -0.095869 8 C 0.070191 10 C -0.065090 11 C 0.081823 15 O -0.630719 16 O -0.624261 17 S 1.190654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5766 Y= 0.6046 Z= -0.4847 Tot= 2.6906 N-N= 3.370487257657D+02 E-N=-6.026141565731D+02 KE=-3.430833969146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171498 -0.902658 2 O -1.101022 -1.060116 3 O -1.084450 -0.914102 4 O -1.017642 -1.015923 5 O -0.991555 -1.003655 6 O -0.904918 -0.909154 7 O -0.847195 -0.859500 8 O -0.774457 -0.776875 9 O -0.747365 -0.653398 10 O -0.716947 -0.685298 11 O -0.635878 -0.621007 12 O -0.612710 -0.579081 13 O -0.593148 -0.609841 14 O -0.561550 -0.448578 15 O -0.545254 -0.407082 16 O -0.541163 -0.429796 17 O -0.530495 -0.525466 18 O -0.519488 -0.433451 19 O -0.511961 -0.530866 20 O -0.496355 -0.473098 21 O -0.481867 -0.446387 22 O -0.456615 -0.440865 23 O -0.444771 -0.333047 24 O -0.434916 -0.426135 25 O -0.429229 -0.290126 26 O -0.400842 -0.388369 27 O -0.380447 -0.367022 28 O -0.344484 -0.282656 29 O -0.312970 -0.340619 30 V -0.036599 -0.291068 31 V -0.014518 -0.169116 32 V 0.021835 -0.141771 33 V 0.031534 -0.253327 34 V 0.040667 -0.208876 35 V 0.089612 -0.203538 36 V 0.101438 -0.068718 37 V 0.139477 -0.214936 38 V 0.141114 -0.211189 39 V 0.156697 -0.225924 40 V 0.166414 -0.197505 41 V 0.181356 -0.215039 42 V 0.187474 -0.208062 43 V 0.191326 -0.215681 44 V 0.204641 -0.216451 45 V 0.207091 -0.238484 46 V 0.211120 -0.242451 47 V 0.212582 -0.257452 48 V 0.213611 -0.237718 49 V 0.220996 -0.222611 50 V 0.222166 -0.212264 51 V 0.223658 -0.223575 52 V 0.235316 -0.255254 53 V 0.280474 -0.061938 54 V 0.289887 -0.119708 55 V 0.295365 -0.095250 56 V 0.301363 -0.102328 57 V 0.332215 -0.036359 Total kinetic energy from orbitals=-3.430833969146D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.206 15.292 106.465 -20.275 -1.655 37.750 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000444 0.000043553 -0.000100748 2 6 -0.000034634 -0.000030183 -0.000003060 3 6 0.000000295 0.000059258 0.000010861 4 6 0.001876717 0.000691118 0.001791066 5 1 -0.000003662 0.000004911 0.000003389 6 1 -0.000007499 -0.000000617 0.000008431 7 6 0.000012471 0.000007120 -0.000001233 8 6 0.000021194 -0.000028752 -0.000000688 9 1 0.000002533 0.000006538 0.000015023 10 6 -0.000011891 0.000039265 0.000001263 11 6 -0.000021298 -0.000026548 0.000009035 12 1 -0.000004019 0.000002348 0.000002562 13 1 0.000004054 -0.000008527 0.000005340 14 1 0.000002276 0.000006778 -0.000006279 15 8 -0.001852103 -0.000701311 -0.001816277 16 8 0.000036769 0.000013857 -0.000009525 17 16 -0.000006964 -0.000086965 0.000067408 18 1 -0.000005319 0.000003256 0.000003108 19 1 -0.000008478 0.000004902 0.000020322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876717 RMS 0.000503773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002282965 RMS 0.000268198 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03865 0.00524 0.00672 0.00855 0.01077 Eigenvalues --- 0.01490 0.01731 0.01919 0.02255 0.02281 Eigenvalues --- 0.02377 0.02631 0.02811 0.03046 0.03247 Eigenvalues --- 0.03428 0.05981 0.07379 0.07956 0.08797 Eigenvalues --- 0.09438 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13458 0.14780 0.14936 0.16346 Eigenvalues --- 0.18319 0.21415 0.25266 0.26237 0.26415 Eigenvalues --- 0.26606 0.27226 0.27449 0.27680 0.28041 Eigenvalues --- 0.30711 0.40025 0.40706 0.43301 0.44804 Eigenvalues --- 0.49149 0.60468 0.64320 0.68066 0.70961 Eigenvalues --- 0.84536 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 0.69120 0.32311 -0.29377 0.26001 -0.24262 R19 R18 A29 D23 R1 1 0.16646 -0.14871 0.14528 -0.11215 -0.11040 RFO step: Lambda0=8.084240651D-05 Lambda=-9.86908652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01829605 RMS(Int)= 0.00022142 Iteration 2 RMS(Cart)= 0.00032435 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58459 -0.00003 0.00000 0.00777 0.00777 2.59236 R2 2.04817 0.00001 0.00000 0.00231 0.00231 2.05047 R3 2.04444 0.00000 0.00000 0.00128 0.00128 2.04572 R4 2.76317 -0.00003 0.00000 -0.00549 -0.00549 2.75769 R5 2.76457 -0.00002 0.00000 -0.00347 -0.00346 2.76110 R6 2.58574 -0.00007 0.00000 0.00432 0.00432 2.59007 R7 2.75860 -0.00001 0.00000 -0.00210 -0.00210 2.75651 R8 2.04788 0.00000 0.00000 0.00019 0.00019 2.04808 R9 3.92080 0.00228 0.00000 0.00325 0.00325 3.92405 R10 2.04822 -0.00014 0.00000 0.00010 0.00010 2.04832 R11 2.05837 0.00000 0.00000 0.00002 0.00002 2.05838 R12 2.55734 -0.00001 0.00000 0.00183 0.00183 2.55917 R13 2.55760 -0.00002 0.00000 0.00143 0.00143 2.55903 R14 2.06097 0.00000 0.00000 0.00004 0.00004 2.06101 R15 2.73857 0.00003 0.00000 -0.00225 -0.00226 2.73631 R16 2.05532 0.00000 0.00000 0.00007 0.00007 2.05539 R17 2.05992 0.00000 0.00000 0.00020 0.00020 2.06012 R18 2.73923 0.00005 0.00000 0.00853 0.00853 2.74776 R19 4.16148 0.00041 0.00000 0.00872 0.00872 4.17020 R20 2.69366 -0.00004 0.00000 0.00469 0.00469 2.69835 A1 2.15326 0.00000 0.00000 -0.00633 -0.00665 2.14662 A2 2.13106 0.00002 0.00000 -0.00442 -0.00475 2.12631 A3 1.95111 -0.00002 0.00000 -0.00286 -0.00320 1.94791 A4 2.12472 -0.00007 0.00000 -0.00234 -0.00234 2.12238 A5 2.10268 0.00005 0.00000 0.00041 0.00041 2.10309 A6 2.04966 0.00001 0.00000 0.00132 0.00131 2.05098 A7 2.11141 -0.00014 0.00000 -0.00146 -0.00146 2.10995 A8 2.06119 0.00002 0.00000 0.00112 0.00112 2.06231 A9 2.10310 0.00012 0.00000 -0.00005 -0.00005 2.10304 A10 2.13234 0.00000 0.00000 -0.00122 -0.00122 2.13111 A11 1.67740 0.00027 0.00000 -0.00441 -0.00441 1.67299 A12 2.16471 0.00006 0.00000 -0.00033 -0.00033 2.16438 A13 1.72435 0.00017 0.00000 0.00506 0.00506 1.72940 A14 1.97711 -0.00001 0.00000 0.00112 0.00112 1.97823 A15 2.04066 0.00000 0.00000 0.00142 0.00142 2.04208 A16 2.12331 -0.00002 0.00000 -0.00086 -0.00086 2.12245 A17 2.11905 0.00001 0.00000 -0.00057 -0.00057 2.11848 A18 2.12474 -0.00002 0.00000 -0.00089 -0.00089 2.12385 A19 2.04088 0.00000 0.00000 0.00116 0.00116 2.04204 A20 2.11752 0.00001 0.00000 -0.00027 -0.00027 2.11725 A21 2.09809 0.00000 0.00000 -0.00052 -0.00053 2.09756 A22 2.12762 0.00001 0.00000 -0.00045 -0.00045 2.12717 A23 2.05747 -0.00001 0.00000 0.00097 0.00097 2.05844 A24 2.10898 0.00000 0.00000 -0.00018 -0.00018 2.10880 A25 2.12177 0.00001 0.00000 -0.00069 -0.00069 2.12108 A26 2.05244 -0.00001 0.00000 0.00087 0.00087 2.05331 A27 2.13719 -0.00018 0.00000 -0.00928 -0.00929 2.12791 A28 1.89028 -0.00004 0.00000 -0.01471 -0.01471 1.87557 A29 2.26206 0.00000 0.00000 -0.01546 -0.01546 2.24660 D1 -0.45298 -0.00001 0.00000 -0.04505 -0.04500 -0.49798 D2 2.81035 0.00001 0.00000 -0.03912 -0.03907 2.77128 D3 3.04273 0.00000 0.00000 0.00439 0.00434 3.04707 D4 0.02288 0.00002 0.00000 0.01032 0.01026 0.03314 D5 0.00366 0.00003 0.00000 -0.00005 -0.00005 0.00361 D6 -3.00734 0.00004 0.00000 0.00331 0.00331 -3.00403 D7 3.02705 0.00001 0.00000 -0.00586 -0.00586 3.02119 D8 0.01605 0.00002 0.00000 -0.00250 -0.00250 0.01355 D9 -0.12847 -0.00003 0.00000 -0.00327 -0.00327 -0.13174 D10 3.03239 -0.00003 0.00000 -0.00284 -0.00285 3.02954 D11 3.12976 0.00000 0.00000 0.00266 0.00266 3.13243 D12 0.00743 -0.00001 0.00000 0.00309 0.00309 0.01052 D13 -2.91508 0.00007 0.00000 0.01208 0.01207 -2.90301 D14 -1.09259 0.00046 0.00000 0.01489 0.01489 -1.07770 D15 0.38031 -0.00032 0.00000 0.01562 0.01562 0.39593 D16 0.09279 0.00005 0.00000 0.00872 0.00872 0.10151 D17 1.91528 0.00044 0.00000 0.01153 0.01153 1.92681 D18 -2.89500 -0.00034 0.00000 0.01226 0.01227 -2.88274 D19 -0.02949 -0.00002 0.00000 0.00023 0.00022 -0.02927 D20 3.12295 -0.00001 0.00000 0.00056 0.00056 3.12351 D21 -3.04114 0.00001 0.00000 0.00368 0.00368 -3.03746 D22 0.11130 0.00002 0.00000 0.00402 0.00402 0.11532 D23 0.97141 -0.00008 0.00000 0.01778 0.01779 0.98920 D24 3.13474 0.00004 0.00000 0.01655 0.01655 -3.13189 D25 -0.01898 -0.00001 0.00000 -0.00129 -0.00129 -0.02027 D26 3.12306 0.00000 0.00000 -0.00085 -0.00085 3.12220 D27 -3.14045 -0.00001 0.00000 -0.00087 -0.00087 -3.14132 D28 0.00159 -0.00001 0.00000 -0.00043 -0.00043 0.00115 D29 0.01887 0.00001 0.00000 0.00163 0.00163 0.02050 D30 -3.12406 0.00001 0.00000 0.00093 0.00093 -3.12313 D31 -3.13404 0.00000 0.00000 0.00129 0.00129 -3.13275 D32 0.00621 0.00000 0.00000 0.00058 0.00058 0.00680 D33 0.00585 0.00000 0.00000 -0.00115 -0.00115 0.00470 D34 -3.13617 0.00000 0.00000 -0.00157 -0.00157 -3.13774 D35 -3.13446 0.00000 0.00000 -0.00047 -0.00047 -3.13493 D36 0.00671 0.00000 0.00000 -0.00089 -0.00089 0.00582 D37 1.83488 -0.00007 0.00000 -0.01403 -0.01402 1.82087 D38 1.33912 0.00007 0.00000 -0.00667 -0.00669 1.33243 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.099267 0.001800 NO RMS Displacement 0.018259 0.001200 NO Predicted change in Energy=-9.064492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621031 -1.053443 1.110545 2 6 0 0.590829 -0.608816 0.646236 3 6 0 0.884331 0.814732 0.516087 4 6 0 -0.047038 1.759570 0.860161 5 1 0 1.349757 -2.612185 0.225482 6 1 0 -1.234992 -0.483143 1.799871 7 6 0 1.573038 -1.551696 0.116056 8 6 0 2.124046 1.204281 -0.146566 9 1 0 0.055840 2.800218 0.575415 10 6 0 3.005916 0.283855 -0.603648 11 6 0 2.721128 -1.129040 -0.464680 12 1 0 2.316102 2.272983 -0.248957 13 1 0 3.939074 0.570896 -1.083064 14 1 0 3.461305 -1.833930 -0.843799 15 8 0 -1.467296 1.175913 -0.537742 16 8 0 -3.252178 -0.670751 -0.144448 17 16 0 -1.985491 -0.181794 -0.586414 18 1 0 -0.866631 1.581128 1.546688 19 1 0 -0.874619 -2.105732 1.127788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371816 0.000000 3 C 2.471755 1.459305 0.000000 4 C 2.881875 2.462091 1.370604 0.000000 5 H 2.664023 2.183231 3.470567 4.633153 0.000000 6 H 1.085063 2.163398 2.797162 2.706299 3.700331 7 C 2.459919 1.461112 2.496863 3.760695 1.089250 8 C 3.770025 2.503319 1.458681 2.456716 3.911951 9 H 3.949079 3.451484 2.152225 1.083796 5.575911 10 C 4.228660 2.862117 2.456981 3.693373 3.437640 11 C 3.695547 2.458239 2.848504 4.214501 2.134643 12 H 4.641132 3.476018 2.182145 2.660483 5.002378 13 H 5.314598 3.948790 3.456616 4.591096 4.306839 14 H 4.592830 3.458431 3.937702 5.303320 2.491521 15 O 2.898800 2.970343 2.602145 2.076517 4.782048 16 O 2.940135 3.923992 4.444511 4.145916 5.008375 17 S 2.345462 2.887767 3.231788 3.101464 4.205931 18 H 2.681698 2.780442 2.171490 1.083924 4.923600 19 H 1.082551 2.149462 3.463697 3.961953 2.453263 6 7 8 9 10 6 H 0.000000 7 C 3.444136 0.000000 8 C 4.233102 2.822762 0.000000 9 H 3.734435 4.631637 2.710304 0.000000 10 C 4.934621 2.437285 1.354179 4.052804 0.000000 11 C 4.603939 1.354253 2.429421 4.860517 1.447995 12 H 4.940060 3.913253 1.090639 2.462996 2.135012 13 H 6.016084 3.397265 2.138347 4.774928 1.087665 14 H 5.555972 2.136944 3.391920 5.923402 2.179465 15 O 2.875911 4.136536 3.612695 2.489465 4.561769 16 O 2.807955 4.911887 5.693815 4.848589 6.347115 17 S 2.519606 3.877271 4.359239 3.795956 5.013110 18 H 2.112110 4.220578 3.457351 1.811216 4.615569 19 H 1.792863 2.705842 4.644583 5.023865 4.875094 11 12 13 14 15 11 C 0.000000 12 H 3.432833 0.000000 13 H 2.180728 2.495370 0.000000 14 H 1.090167 4.304888 2.463473 0.000000 15 O 4.781322 3.949818 5.467381 5.783073 0.000000 16 O 5.999413 6.299383 7.357770 6.849302 2.598201 17 S 4.802536 4.964223 5.992802 5.697666 1.454051 18 H 4.925711 3.719246 5.570544 6.009000 2.206773 19 H 4.052070 5.590105 5.934967 4.770877 3.727525 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 3.690763 2.984940 0.000000 19 H 3.054593 2.806076 3.710590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.633143 -1.042649 1.104794 2 6 0 0.583750 -0.605763 0.646336 3 6 0 0.885421 0.815830 0.513527 4 6 0 -0.043049 1.766555 0.849119 5 1 0 1.334733 -2.614347 0.236320 6 1 0 -1.248213 -0.467020 1.788680 7 6 0 1.564173 -1.555377 0.124941 8 6 0 2.131059 1.196872 -0.142934 9 1 0 0.066931 2.805759 0.561767 10 6 0 3.010829 0.270462 -0.591901 11 6 0 2.717875 -1.140497 -0.450254 12 1 0 2.329277 2.264238 -0.247490 13 1 0 3.948299 0.551161 -1.066637 14 1 0 3.456615 -1.850396 -0.822771 15 8 0 -1.457995 1.185894 -0.555404 16 8 0 -3.254763 -0.650254 -0.167028 17 16 0 -1.982947 -0.169255 -0.602954 18 1 0 -0.867622 1.594512 1.531301 19 1 0 -0.892299 -2.093550 1.123787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126260 0.6912012 0.5921416 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3542788672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\ENDO\TS_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003553 0.001088 0.001763 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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. SCF Done: E(RPM6) = -0.372761146127E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340137 -0.000085703 -0.000042290 2 6 0.000376888 0.000142044 -0.000138027 3 6 0.000117677 -0.000174511 -0.000057956 4 6 -0.000199364 0.000058834 -0.000058689 5 1 0.000000265 -0.000001765 -0.000002493 6 1 0.000021376 0.000009789 0.000106402 7 6 -0.000081282 0.000029802 0.000081797 8 6 -0.000058702 0.000018192 0.000044283 9 1 -0.000004273 0.000002569 -0.000007492 10 6 0.000016368 -0.000078808 -0.000005464 11 6 0.000059328 0.000065877 -0.000029693 12 1 0.000000015 0.000000702 -0.000001273 13 1 0.000000894 0.000000657 -0.000001930 14 1 -0.000000998 -0.000000478 -0.000002897 15 8 0.000161140 0.000209864 0.000101950 16 8 -0.000073807 -0.000028716 0.000046044 17 16 -0.000033212 -0.000095628 -0.000131882 18 1 0.000006333 0.000005821 0.000023281 19 1 0.000031491 -0.000078544 0.000076329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376888 RMS 0.000100665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351369 RMS 0.000073113 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04058 0.00532 0.00670 0.00854 0.01077 Eigenvalues --- 0.01494 0.01741 0.01922 0.02255 0.02284 Eigenvalues --- 0.02390 0.02720 0.02812 0.03044 0.03231 Eigenvalues --- 0.03430 0.05980 0.07378 0.07955 0.08797 Eigenvalues --- 0.09436 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13466 0.14780 0.14936 0.16347 Eigenvalues --- 0.18325 0.21415 0.25267 0.26237 0.26415 Eigenvalues --- 0.26606 0.27226 0.27449 0.27680 0.28041 Eigenvalues --- 0.30708 0.40025 0.40706 0.43301 0.44803 Eigenvalues --- 0.49147 0.60464 0.64320 0.68064 0.70960 Eigenvalues --- 0.84504 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 -0.68351 -0.32846 0.29193 -0.26713 0.24325 R19 R18 A29 D23 R1 1 -0.15998 0.15053 -0.14759 0.11536 0.11406 RFO step: Lambda0=5.432979818D-07 Lambda=-1.01060018D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125879 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59236 0.00035 0.00000 0.00002 0.00002 2.59237 R2 2.05047 0.00006 0.00000 0.00001 0.00001 2.05048 R3 2.04572 0.00007 0.00000 0.00008 0.00008 2.04580 R4 2.75769 -0.00002 0.00000 0.00018 0.00018 2.75786 R5 2.76110 -0.00006 0.00000 0.00001 0.00001 2.76111 R6 2.59007 0.00020 0.00000 -0.00015 -0.00015 2.58992 R7 2.75651 -0.00003 0.00000 0.00007 0.00007 2.75657 R8 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04804 R9 3.92405 -0.00007 0.00000 0.00192 0.00192 3.92597 R10 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.55917 0.00005 0.00000 0.00000 0.00000 2.55917 R13 2.55903 0.00003 0.00000 -0.00002 -0.00002 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73631 -0.00007 0.00000 0.00002 0.00002 2.73634 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R18 2.74776 0.00016 0.00000 -0.00027 -0.00027 2.74749 R19 4.17020 0.00000 0.00000 0.00111 0.00111 4.17131 R20 2.69835 0.00009 0.00000 -0.00009 -0.00009 2.69826 A1 2.14662 -0.00004 0.00000 0.00003 0.00003 2.14664 A2 2.12631 -0.00002 0.00000 0.00006 0.00006 2.12637 A3 1.94791 0.00001 0.00000 0.00010 0.00010 1.94801 A4 2.12238 0.00007 0.00000 0.00017 0.00017 2.12255 A5 2.10309 -0.00007 0.00000 -0.00007 -0.00007 2.10302 A6 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A7 2.10995 0.00013 0.00000 0.00023 0.00023 2.11018 A8 2.06231 -0.00001 0.00000 -0.00006 -0.00006 2.06225 A9 2.10304 -0.00011 0.00000 -0.00007 -0.00007 2.10298 A10 2.13111 -0.00002 0.00000 0.00012 0.00012 2.13123 A11 1.67299 0.00020 0.00000 0.00009 0.00009 1.67308 A12 2.16438 -0.00002 0.00000 -0.00001 -0.00001 2.16437 A13 1.72940 -0.00017 0.00000 -0.00052 -0.00052 1.72888 A14 1.97823 0.00003 0.00000 -0.00001 -0.00001 1.97822 A15 2.04208 -0.00001 0.00000 -0.00001 -0.00001 2.04207 A16 2.12245 0.00002 0.00000 0.00004 0.00004 2.12249 A17 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11845 A18 2.12385 0.00002 0.00000 0.00002 0.00002 2.12387 A19 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A20 2.11725 -0.00001 0.00000 0.00000 0.00000 2.11725 A21 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A22 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12717 A23 2.05844 0.00001 0.00000 -0.00002 -0.00002 2.05842 A24 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A25 2.12108 0.00001 0.00000 0.00002 0.00002 2.12110 A26 2.05331 0.00001 0.00000 0.00000 0.00000 2.05331 A27 2.12791 0.00015 0.00000 0.00037 0.00037 2.12828 A28 1.87557 0.00010 0.00000 0.00062 0.00062 1.87620 A29 2.24660 -0.00002 0.00000 0.00040 0.00040 2.24700 D1 -0.49798 -0.00005 0.00000 0.00196 0.00196 -0.49602 D2 2.77128 -0.00010 0.00000 0.00109 0.00109 2.77237 D3 3.04707 0.00010 0.00000 0.00135 0.00135 3.04842 D4 0.03314 0.00005 0.00000 0.00048 0.00048 0.03362 D5 0.00361 -0.00004 0.00000 0.00055 0.00055 0.00416 D6 -3.00403 -0.00006 0.00000 -0.00031 -0.00031 -3.00434 D7 3.02119 0.00001 0.00000 0.00140 0.00140 3.02259 D8 0.01355 -0.00002 0.00000 0.00054 0.00054 0.01409 D9 -0.13174 0.00004 0.00000 0.00052 0.00052 -0.13121 D10 3.02954 0.00005 0.00000 0.00036 0.00036 3.02990 D11 3.13243 -0.00001 0.00000 -0.00033 -0.00033 3.13210 D12 0.01052 0.00000 0.00000 -0.00049 -0.00049 0.01003 D13 -2.90301 -0.00008 0.00000 -0.00089 -0.00089 -2.90389 D14 -1.07770 -0.00016 0.00000 -0.00142 -0.00142 -1.07913 D15 0.39593 0.00000 0.00000 -0.00172 -0.00172 0.39421 D16 0.10151 -0.00005 0.00000 0.00000 0.00000 0.10151 D17 1.92681 -0.00013 0.00000 -0.00054 -0.00054 1.92627 D18 -2.88274 0.00004 0.00000 -0.00084 -0.00084 -2.88358 D19 -0.02927 0.00003 0.00000 -0.00027 -0.00027 -0.02954 D20 3.12351 0.00002 0.00000 -0.00030 -0.00030 3.12321 D21 -3.03746 -0.00002 0.00000 -0.00115 -0.00115 -3.03861 D22 0.11532 -0.00003 0.00000 -0.00118 -0.00118 0.11414 D23 0.98920 0.00002 0.00000 -0.00052 -0.00052 0.98868 D24 -3.13189 0.00001 0.00000 -0.00050 -0.00050 -3.13239 D25 -0.02027 0.00002 0.00000 0.00015 0.00015 -0.02012 D26 3.12220 0.00000 0.00000 0.00014 0.00014 3.12235 D27 -3.14132 0.00002 0.00000 -0.00002 -0.00002 -3.14134 D28 0.00115 0.00001 0.00000 -0.00003 -0.00003 0.00113 D29 0.02050 -0.00001 0.00000 -0.00008 -0.00008 0.02043 D30 -3.12313 -0.00001 0.00000 -0.00005 -0.00005 -3.12318 D31 -3.13275 -0.00001 0.00000 -0.00005 -0.00005 -3.13280 D32 0.00680 0.00000 0.00000 -0.00002 -0.00002 0.00677 D33 0.00470 -0.00001 0.00000 0.00015 0.00015 0.00484 D34 -3.13774 0.00001 0.00000 0.00015 0.00015 -3.13759 D35 -3.13493 -0.00001 0.00000 0.00012 0.00012 -3.13481 D36 0.00582 0.00000 0.00000 0.00012 0.00012 0.00594 D37 1.82087 -0.00001 0.00000 -0.00102 -0.00102 1.81984 D38 1.33243 -0.00003 0.00000 -0.00107 -0.00107 1.33136 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004262 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-2.336476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -1.054259 1.111305 2 6 0 0.590967 -0.609206 0.646300 3 6 0 0.884143 0.814481 0.515881 4 6 0 -0.046722 1.759349 0.860928 5 1 0 1.350700 -2.612471 0.226490 6 1 0 -1.235085 -0.483404 1.799601 7 6 0 1.573574 -1.551941 0.116590 8 6 0 2.123646 1.204134 -0.147185 9 1 0 0.056216 2.800137 0.576780 10 6 0 3.005701 0.283811 -0.604088 11 6 0 2.721450 -1.129139 -0.464460 12 1 0 2.315343 2.272855 -0.250041 13 1 0 3.938658 0.570964 -1.083838 14 1 0 3.461847 -1.833920 -0.843336 15 8 0 -1.468219 1.177456 -0.537964 16 8 0 -3.253031 -0.669740 -0.146336 17 16 0 -1.986888 -0.179844 -0.588669 18 1 0 -0.866449 1.580540 1.547183 19 1 0 -0.873281 -2.106758 1.129871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371825 0.000000 3 C 2.471964 1.459399 0.000000 4 C 2.882408 2.462269 1.370527 0.000000 5 H 2.663920 2.183233 3.470651 4.633370 0.000000 6 H 1.085066 2.163423 2.797065 2.706152 3.700526 7 C 2.459881 1.461115 2.496937 3.760856 1.089255 8 C 3.770193 2.503382 1.458716 2.456634 3.911975 9 H 3.949683 3.451725 2.152209 1.083778 5.576263 10 C 4.228734 2.862148 2.457021 3.693342 3.437635 11 C 3.695556 2.458267 2.848583 4.214593 2.134629 12 H 4.641336 3.476086 2.182161 2.660318 5.002402 13 H 5.314672 3.948824 3.456655 4.591038 4.306825 14 H 4.592807 3.458452 3.937772 5.303409 2.491508 15 O 2.901604 2.972355 2.603065 2.077535 4.784793 16 O 2.942762 3.925336 4.444958 4.146743 5.010743 17 S 2.349806 2.890474 3.232883 3.102587 4.209709 18 H 2.681912 2.780403 2.171406 1.083915 4.923548 19 H 1.082593 2.149541 3.463980 3.962615 2.453148 6 7 8 9 10 6 H 0.000000 7 C 3.444251 0.000000 8 C 4.233064 2.822783 0.000000 9 H 3.734219 4.631925 2.710279 0.000000 10 C 4.934634 2.437283 1.354170 4.052876 0.000000 11 C 4.604033 1.354252 2.429444 4.860747 1.448006 12 H 4.939994 3.913272 1.090638 2.462785 2.135004 13 H 6.016106 3.397260 2.138339 4.774957 1.087670 14 H 5.556094 2.136947 3.391928 5.923641 2.179470 15 O 2.876981 4.138907 3.613158 2.489909 4.562777 16 O 2.809537 4.913606 5.693861 4.849130 6.347482 17 S 2.522140 3.880326 4.359678 3.796423 5.014096 18 H 2.111746 4.220514 3.457345 1.811191 4.615520 19 H 1.792964 2.705857 4.644830 5.024688 4.875237 11 12 13 14 15 11 C 0.000000 12 H 3.432851 0.000000 13 H 2.180728 2.495356 0.000000 14 H 1.090160 4.304889 2.463464 0.000000 15 O 4.783212 3.949448 5.468101 5.785083 0.000000 16 O 6.000556 6.298921 7.357897 6.850599 2.598281 17 S 4.804689 4.963828 5.993413 5.699958 1.453909 18 H 4.925656 3.719290 5.570509 6.008932 2.207361 19 H 4.052126 5.590393 5.935104 4.770883 3.731177 16 17 18 19 16 O 0.000000 17 S 1.427857 0.000000 18 H 3.691550 2.986001 0.000000 19 H 3.058910 2.811849 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.631256 -1.044830 1.105741 2 6 0 0.584800 -0.606613 0.646309 3 6 0 0.885330 0.815355 0.513892 4 6 0 -0.043005 1.765427 0.851386 5 1 0 1.337481 -2.614462 0.235798 6 1 0 -1.246978 -0.469356 1.789176 7 6 0 1.565904 -1.555265 0.124435 8 6 0 2.130275 1.197534 -0.143302 9 1 0 0.066354 2.804991 0.565166 10 6 0 3.010533 0.271947 -0.592983 11 6 0 2.718927 -1.139302 -0.451335 12 1 0 2.327520 2.265084 -0.247815 13 1 0 3.947451 0.553525 -1.068298 14 1 0 3.458105 -1.848489 -0.824321 15 8 0 -1.459466 1.186561 -0.553856 16 8 0 -3.255009 -0.651301 -0.167403 17 16 0 -1.984174 -0.168437 -0.603976 18 1 0 -0.867329 1.592195 1.533553 19 1 0 -0.889064 -2.096090 1.125585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111862 0.6907875 0.5919055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3098729233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\ENDO\TS_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 -0.000108 -0.000168 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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. SCF Done: E(RPM6) = -0.372776290487E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031403 0.000009760 0.000008190 2 6 -0.000036091 -0.000013539 0.000007677 3 6 -0.000010807 0.000021411 0.000005983 4 6 0.000026114 -0.000004475 0.000009864 5 1 -0.000000154 0.000000137 0.000000241 6 1 -0.000007031 -0.000001388 -0.000015259 7 6 0.000008638 -0.000003535 -0.000008749 8 6 0.000005744 -0.000001928 -0.000005325 9 1 0.000001437 0.000000137 0.000000878 10 6 -0.000001406 0.000008202 0.000000386 11 6 -0.000005766 -0.000006679 0.000002800 12 1 -0.000000024 0.000000029 0.000000083 13 1 -0.000000116 -0.000000113 0.000000076 14 1 0.000000261 0.000000018 0.000000258 15 8 -0.000021368 -0.000020766 -0.000011500 16 8 0.000005151 0.000002283 -0.000007599 17 16 0.000014476 0.000001469 0.000026932 18 1 -0.000002141 -0.000001162 -0.000004215 19 1 -0.000008322 0.000010141 -0.000010722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036091 RMS 0.000011186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056931 RMS 0.000014050 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04440 0.00526 0.00654 0.00837 0.01075 Eigenvalues --- 0.01493 0.01740 0.01931 0.02256 0.02286 Eigenvalues --- 0.02407 0.02760 0.02816 0.03038 0.03205 Eigenvalues --- 0.03429 0.05990 0.07390 0.07951 0.08799 Eigenvalues --- 0.09491 0.10346 0.10714 0.10943 0.11153 Eigenvalues --- 0.11202 0.13491 0.14780 0.14936 0.16359 Eigenvalues --- 0.18401 0.21420 0.25298 0.26237 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27678 0.28041 Eigenvalues --- 0.30683 0.40040 0.40707 0.43343 0.44816 Eigenvalues --- 0.49181 0.60578 0.64320 0.68071 0.70964 Eigenvalues --- 0.85024 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 0.68647 0.33090 -0.29861 0.26814 -0.24674 R19 R18 A29 R1 D23 1 0.16542 -0.14640 0.14096 -0.11342 -0.11076 RFO step: Lambda0=1.113208047D-09 Lambda=-3.99726464D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021387 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59237 -0.00003 0.00000 0.00004 0.00004 2.59241 R2 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R3 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R4 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75784 R5 2.76111 0.00001 0.00000 -0.00002 -0.00002 2.76109 R6 2.58992 -0.00003 0.00000 0.00002 0.00002 2.58994 R7 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R8 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92597 0.00000 0.00000 0.00000 0.00000 3.92598 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R13 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74749 -0.00001 0.00000 0.00005 0.00005 2.74754 R19 4.17131 0.00000 0.00000 -0.00017 -0.00017 4.17114 R20 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 A1 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A2 2.12637 0.00001 0.00000 0.00001 0.00001 2.12638 A3 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A4 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12251 A5 2.10302 0.00002 0.00000 0.00002 0.00002 2.10303 A6 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A7 2.11018 -0.00003 0.00000 -0.00003 -0.00003 2.11015 A8 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A9 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A10 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13121 A11 1.67308 -0.00006 0.00000 -0.00007 -0.00007 1.67301 A12 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A13 1.72888 0.00005 0.00000 0.00015 0.00015 1.72904 A14 1.97822 -0.00001 0.00000 0.00001 0.00001 1.97823 A15 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A16 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A17 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A18 2.12387 -0.00001 0.00000 -0.00001 -0.00001 2.12386 A19 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A20 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A21 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A22 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A23 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A24 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A25 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A26 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A27 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12823 A28 1.87620 -0.00003 0.00000 0.00005 0.00005 1.87625 A29 2.24700 0.00000 0.00000 -0.00005 -0.00005 2.24695 D1 -0.49602 0.00001 0.00000 -0.00022 -0.00022 -0.49624 D2 2.77237 0.00002 0.00000 -0.00014 -0.00014 2.77223 D3 3.04842 -0.00002 0.00000 -0.00011 -0.00011 3.04831 D4 0.03362 -0.00001 0.00000 -0.00004 -0.00004 0.03359 D5 0.00416 0.00001 0.00000 0.00007 0.00007 0.00423 D6 -3.00434 0.00001 0.00000 0.00013 0.00013 -3.00421 D7 3.02259 0.00000 0.00000 -0.00001 -0.00001 3.02258 D8 0.01409 0.00001 0.00000 0.00006 0.00006 0.01414 D9 -0.13121 -0.00001 0.00000 -0.00010 -0.00010 -0.13132 D10 3.02990 -0.00001 0.00000 -0.00010 -0.00010 3.02980 D11 3.13210 0.00000 0.00000 -0.00003 -0.00003 3.13207 D12 0.01003 0.00000 0.00000 -0.00002 -0.00002 0.01001 D13 -2.90389 0.00002 0.00000 0.00007 0.00007 -2.90382 D14 -1.07913 0.00004 0.00000 0.00021 0.00021 -1.07892 D15 0.39421 0.00000 0.00000 0.00005 0.00005 0.39426 D16 0.10151 0.00001 0.00000 0.00000 0.00000 0.10151 D17 1.92627 0.00003 0.00000 0.00014 0.00014 1.92641 D18 -2.88358 -0.00001 0.00000 -0.00002 -0.00002 -2.88359 D19 -0.02954 -0.00001 0.00000 -0.00006 -0.00006 -0.02960 D20 3.12321 0.00000 0.00000 -0.00006 -0.00006 3.12315 D21 -3.03861 0.00000 0.00000 0.00001 0.00001 -3.03860 D22 0.11414 0.00001 0.00000 0.00001 0.00001 0.11415 D23 0.98868 -0.00001 0.00000 -0.00024 -0.00024 0.98844 D24 -3.13239 -0.00001 0.00000 -0.00024 -0.00024 -3.13263 D25 -0.02012 0.00000 0.00000 -0.00002 -0.00002 -0.02014 D26 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12233 D27 -3.14134 -0.00001 0.00000 -0.00002 -0.00002 -3.14135 D28 0.00113 0.00000 0.00000 -0.00001 -0.00001 0.00112 D29 0.02043 0.00000 0.00000 0.00001 0.00001 0.02044 D30 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D31 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D32 0.00677 0.00000 0.00000 0.00001 0.00001 0.00678 D33 0.00484 0.00000 0.00000 0.00003 0.00003 0.00487 D34 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D35 -3.13481 0.00000 0.00000 0.00004 0.00004 -3.13477 D36 0.00594 0.00000 0.00000 0.00003 0.00003 0.00598 D37 1.81984 0.00001 0.00000 0.00059 0.00059 1.82043 D38 1.33136 0.00001 0.00000 0.00050 0.00050 1.33186 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.942972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,15) 2.0775 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2074 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.9934 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.8322 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.613 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.494 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5118 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9044 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.158 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4917 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1105 -DE/DX = 0.0 ! ! A11 A(3,4,15) 95.8604 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 124.009 -DE/DX = 0.0 ! ! A13 A(9,4,15) 99.0576 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3439 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.002 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6098 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3785 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6887 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9989 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.1832 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8777 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.939 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8243 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5298 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6458 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.9413 -DE/DX = 0.0 ! ! A28 A(17,15,18) 107.4981 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.4198 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 158.8449 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 174.6617 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 1.9264 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2384 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -172.1359 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.1814 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.8071 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -7.518 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.6006 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.456 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.5747 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.3808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -61.8294 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 22.5866 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 5.8158 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 110.3672 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.2167 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.6926 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.9468 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.0996 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 6.5397 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 56.6473 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) -179.4727 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.1528 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 178.8972 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.9853 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.0647 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.1704 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -178.9451 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.4963 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.3882 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.2775 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7706 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.6115 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.3405 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) 104.2694 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) 76.2813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -1.054259 1.111305 2 6 0 0.590967 -0.609206 0.646300 3 6 0 0.884143 0.814481 0.515881 4 6 0 -0.046722 1.759349 0.860928 5 1 0 1.350700 -2.612471 0.226490 6 1 0 -1.235085 -0.483404 1.799601 7 6 0 1.573574 -1.551941 0.116590 8 6 0 2.123646 1.204134 -0.147185 9 1 0 0.056216 2.800137 0.576780 10 6 0 3.005701 0.283811 -0.604088 11 6 0 2.721450 -1.129139 -0.464460 12 1 0 2.315343 2.272855 -0.250041 13 1 0 3.938658 0.570964 -1.083838 14 1 0 3.461847 -1.833920 -0.843336 15 8 0 -1.468219 1.177456 -0.537964 16 8 0 -3.253031 -0.669740 -0.146336 17 16 0 -1.986888 -0.179844 -0.588669 18 1 0 -0.866449 1.580540 1.547183 19 1 0 -0.873281 -2.106758 1.129871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371825 0.000000 3 C 2.471964 1.459399 0.000000 4 C 2.882408 2.462269 1.370527 0.000000 5 H 2.663920 2.183233 3.470651 4.633370 0.000000 6 H 1.085066 2.163423 2.797065 2.706152 3.700526 7 C 2.459881 1.461115 2.496937 3.760856 1.089255 8 C 3.770193 2.503382 1.458716 2.456634 3.911975 9 H 3.949683 3.451725 2.152209 1.083778 5.576263 10 C 4.228734 2.862148 2.457021 3.693342 3.437635 11 C 3.695556 2.458267 2.848583 4.214593 2.134629 12 H 4.641336 3.476086 2.182161 2.660318 5.002402 13 H 5.314672 3.948824 3.456655 4.591038 4.306825 14 H 4.592807 3.458452 3.937772 5.303409 2.491508 15 O 2.901604 2.972355 2.603065 2.077535 4.784793 16 O 2.942762 3.925336 4.444958 4.146743 5.010743 17 S 2.349806 2.890474 3.232883 3.102587 4.209709 18 H 2.681912 2.780403 2.171406 1.083915 4.923548 19 H 1.082593 2.149541 3.463980 3.962615 2.453148 6 7 8 9 10 6 H 0.000000 7 C 3.444251 0.000000 8 C 4.233064 2.822783 0.000000 9 H 3.734219 4.631925 2.710279 0.000000 10 C 4.934634 2.437283 1.354170 4.052876 0.000000 11 C 4.604033 1.354252 2.429444 4.860747 1.448006 12 H 4.939994 3.913272 1.090638 2.462785 2.135004 13 H 6.016106 3.397260 2.138339 4.774957 1.087670 14 H 5.556094 2.136947 3.391928 5.923641 2.179470 15 O 2.876981 4.138907 3.613158 2.489909 4.562777 16 O 2.809537 4.913606 5.693861 4.849130 6.347482 17 S 2.522140 3.880326 4.359678 3.796423 5.014096 18 H 2.111746 4.220514 3.457345 1.811191 4.615520 19 H 1.792964 2.705857 4.644830 5.024688 4.875237 11 12 13 14 15 11 C 0.000000 12 H 3.432851 0.000000 13 H 2.180728 2.495356 0.000000 14 H 1.090160 4.304889 2.463464 0.000000 15 O 4.783212 3.949448 5.468101 5.785083 0.000000 16 O 6.000556 6.298921 7.357897 6.850599 2.598281 17 S 4.804689 4.963828 5.993413 5.699958 1.453909 18 H 4.925656 3.719290 5.570509 6.008932 2.207361 19 H 4.052126 5.590393 5.935104 4.770883 3.731177 16 17 18 19 16 O 0.000000 17 S 1.427857 0.000000 18 H 3.691550 2.986001 0.000000 19 H 3.058910 2.811849 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.631256 -1.044830 1.105741 2 6 0 0.584800 -0.606613 0.646309 3 6 0 0.885330 0.815355 0.513892 4 6 0 -0.043005 1.765427 0.851386 5 1 0 1.337481 -2.614462 0.235798 6 1 0 -1.246978 -0.469356 1.789176 7 6 0 1.565904 -1.555265 0.124435 8 6 0 2.130275 1.197534 -0.143302 9 1 0 0.066354 2.804991 0.565166 10 6 0 3.010533 0.271947 -0.592983 11 6 0 2.718927 -1.139302 -0.451335 12 1 0 2.327520 2.265084 -0.247815 13 1 0 3.947451 0.553525 -1.068298 14 1 0 3.458105 -1.848489 -0.824321 15 8 0 -1.459466 1.186561 -0.553856 16 8 0 -3.255009 -0.651301 -0.167403 17 16 0 -1.984174 -0.168437 -0.603976 18 1 0 -0.867329 1.592195 1.533553 19 1 0 -0.889064 -2.096090 1.125585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111862 0.6907875 0.5919055 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 1 1 C 1S 0.09233 0.17708 -0.02955 -0.29950 -0.30796 2 1PX -0.01507 0.09342 -0.01922 -0.07318 -0.10424 3 1PY 0.02788 0.04499 0.00922 -0.06398 0.01426 4 1PZ -0.02717 -0.03524 0.00462 0.01836 0.03990 5 2 C 1S 0.06738 0.38685 -0.10631 -0.27092 -0.31986 6 1PX -0.02932 0.04236 -0.05032 0.15111 0.04392 7 1PY 0.00786 0.04435 0.00582 -0.07189 0.19086 8 1PZ -0.00164 -0.03434 0.01766 -0.06427 -0.00616 9 3 C 1S 0.04696 0.38658 -0.09409 -0.29626 0.27740 10 1PX -0.02073 0.01402 -0.05366 0.17129 0.05058 11 1PY -0.01159 -0.05880 0.02787 -0.02850 0.20613 12 1PZ 0.00198 -0.02346 0.01598 -0.07354 -0.03550 13 4 C 1S 0.03898 0.20249 0.00401 -0.35202 0.29777 14 1PX -0.00705 0.05691 -0.03673 -0.04907 0.08985 15 1PY -0.02374 -0.08026 0.00050 0.08844 -0.01649 16 1PZ -0.00396 -0.02789 -0.00588 0.00476 -0.03660 17 5 H 1S 0.00776 0.09558 -0.04695 0.04020 -0.16974 18 6 H 1S 0.05513 0.06381 -0.00568 -0.13606 -0.09489 19 7 C 1S 0.02040 0.31346 -0.15245 0.15304 -0.36896 20 1PX -0.01009 0.00933 -0.02576 0.16206 0.04618 21 1PY 0.00876 0.11231 -0.04618 0.01503 -0.01340 22 1PZ 0.00327 -0.00475 0.01080 -0.07970 -0.02226 23 8 C 1S 0.01232 0.31326 -0.14651 0.12572 0.39195 24 1PX -0.00713 -0.03502 -0.00815 0.14050 -0.02505 25 1PY -0.00486 -0.10195 0.05339 -0.09069 0.00507 26 1PZ 0.00258 0.01687 0.00181 -0.06994 0.01298 27 9 H 1S 0.00918 0.06775 0.00085 -0.12347 0.14047 28 10 C 1S 0.00690 0.28442 -0.16348 0.35599 0.19458 29 1PX -0.00474 -0.10050 0.04692 -0.03776 -0.05235 30 1PY -0.00079 -0.01984 0.01454 -0.06052 0.13275 31 1PZ 0.00205 0.05061 -0.02436 0.01930 0.02720 32 11 C 1S 0.00813 0.29034 -0.16799 0.37553 -0.14888 33 1PX -0.00530 -0.08266 0.03738 -0.01596 0.09561 34 1PY 0.00229 0.06401 -0.03372 0.06206 0.10137 35 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 36 12 H 1S 0.00347 0.09742 -0.04406 0.02713 0.18069 37 13 H 1S 0.00115 0.08085 -0.05039 0.13530 0.07829 38 14 H 1S 0.00147 0.08374 -0.05256 0.14491 -0.06084 39 15 O 1S 0.40302 0.17272 0.59199 0.15109 0.03333 40 1PX -0.10524 0.01909 -0.04839 -0.06491 0.01666 41 1PY -0.21446 -0.04591 -0.17576 -0.05208 0.01445 42 1PZ 0.01628 0.01601 -0.00730 -0.04666 0.01550 43 16 O 1S 0.47658 -0.24425 -0.49688 -0.03433 0.04948 44 1PX 0.23619 -0.07416 -0.13650 -0.01027 0.00385 45 1PY 0.11713 -0.02570 -0.02516 0.01211 0.00985 46 1PZ -0.06838 0.03247 0.05106 -0.00947 -0.00912 47 17 S 1S 0.62413 -0.03471 0.04123 0.03667 -0.00783 48 1PX -0.15322 0.15569 0.28705 -0.00749 -0.03905 49 1PY 0.12467 0.09562 0.32010 0.08963 0.01911 50 1PZ 0.11739 -0.01009 -0.05770 -0.04697 -0.01495 51 1D 0 -0.05504 0.00331 -0.01130 -0.01130 -0.00326 52 1D+1 -0.02968 0.01635 0.02718 -0.00320 -0.00484 53 1D-1 -0.01114 0.00666 0.01365 0.00006 0.00206 54 1D+2 0.00544 -0.02483 -0.07259 -0.01772 0.00298 55 1D-2 0.07481 -0.00614 0.00818 0.01073 0.00620 56 18 H 1S 0.03048 0.07831 0.01709 -0.15479 0.09019 57 19 H 1S 0.03367 0.05442 -0.01887 -0.10067 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 1 1 C 1S -0.32728 0.32722 -0.16774 0.10094 -0.24099 2 1PX -0.03952 -0.09160 0.07825 -0.16419 0.11456 3 1PY 0.00040 0.01057 0.15469 0.00899 0.03072 4 1PZ 0.01144 0.05290 -0.03180 0.01550 -0.11696 5 2 C 1S -0.15313 -0.16649 0.20024 -0.16253 0.13027 6 1PX 0.14888 -0.23834 0.02312 -0.05172 0.10689 7 1PY 0.04244 -0.03098 0.31809 0.09716 -0.10799 8 1PZ -0.06096 0.10576 0.00152 0.00072 -0.07645 9 3 C 1S 0.10518 -0.20155 0.22717 0.13967 -0.15593 10 1PX -0.14444 -0.18323 -0.10330 0.08932 -0.12494 11 1PY 0.13547 0.11243 -0.28261 0.08301 -0.06009 12 1PZ 0.06297 0.08347 0.06114 -0.03750 0.06838 13 4 C 1S 0.37825 0.26297 -0.15401 -0.11621 0.20970 14 1PX 0.01655 -0.09879 0.03099 0.14303 -0.11443 15 1PY 0.00057 0.04042 -0.18319 -0.06403 0.09307 16 1PZ -0.00078 0.05378 0.00325 -0.01965 0.09789 17 5 H 1S 0.11188 -0.08054 -0.25494 -0.02134 0.06555 18 6 H 1S -0.12880 0.21035 -0.07592 0.10788 -0.17723 19 7 C 1S 0.26831 -0.20914 -0.29713 -0.04853 0.12733 20 1PX 0.17809 0.11893 0.02563 0.16408 -0.19350 21 1PY -0.03348 -0.05223 0.20080 -0.04619 0.03839 22 1PZ -0.08749 -0.06513 -0.00814 -0.09054 0.09397 23 8 C 1S -0.29638 -0.17200 -0.28253 0.08111 -0.10920 24 1PX -0.14322 0.15737 -0.06831 -0.15517 0.19440 25 1PY 0.05001 -0.02310 -0.18797 0.05887 -0.06535 26 1PZ 0.07049 -0.08488 0.03767 0.08272 -0.10101 27 9 H 1S 0.17367 0.12865 -0.17570 -0.08327 0.13071 28 10 C 1S -0.25336 0.30970 0.09785 -0.16763 0.18884 29 1PX 0.03512 0.12683 0.06213 -0.05780 0.07498 30 1PY -0.20857 -0.13694 -0.22855 -0.06892 0.10502 31 1PZ -0.01930 -0.06667 -0.03098 0.02950 -0.03905 32 11 C 1S 0.30819 0.26571 0.10562 0.14526 -0.19185 33 1PX -0.08553 0.18384 0.14756 0.00134 -0.05212 34 1PY -0.16066 0.08749 0.17028 -0.11657 0.12769 35 1PZ 0.04252 -0.09419 -0.07205 -0.00368 0.02525 36 12 H 1S -0.12271 -0.06710 -0.24894 0.04960 -0.06186 37 13 H 1S -0.12188 0.19841 0.04963 -0.12415 0.15286 38 14 H 1S 0.15554 0.17754 0.05646 0.11258 -0.16638 39 15 O 1S 0.05043 -0.04609 -0.03680 -0.41166 -0.30318 40 1PX 0.03126 0.04678 -0.00925 -0.08631 -0.05593 41 1PY 0.03598 0.02005 -0.03595 -0.24668 -0.16191 42 1PZ 0.03225 0.06665 -0.02042 -0.03966 0.01665 43 16 O 1S 0.06755 -0.04536 0.00966 -0.41233 -0.29617 44 1PX -0.00663 0.01563 -0.00515 0.19179 0.15632 45 1PY 0.00845 -0.01253 0.00732 0.05169 0.06850 46 1PZ -0.00955 0.02527 -0.01154 -0.04650 -0.07750 47 17 S 1S -0.03708 0.01413 0.00808 0.41415 0.31671 48 1PX -0.04391 0.04521 -0.00494 0.07474 0.00696 49 1PY 0.01862 -0.04688 0.01634 -0.03752 -0.00531 50 1PZ -0.01783 0.06671 -0.02187 0.00006 -0.04345 51 1D 0 -0.00342 0.01117 -0.00360 0.00860 -0.00013 52 1D+1 -0.00510 0.00716 -0.00103 0.00660 0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 54 1D+2 0.00529 0.00477 0.00183 -0.00832 0.00242 55 1D-2 0.00600 -0.00886 0.00419 -0.00765 -0.00220 56 18 H 1S 0.16104 0.18874 -0.07488 -0.11647 0.17116 57 19 H 1S -0.14468 0.15787 -0.17707 0.06745 -0.15045 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 1 1 C 1S -0.07093 -0.06154 -0.02581 -0.06324 -0.01132 2 1PX 0.25874 -0.06946 0.28159 -0.06733 -0.08979 3 1PY 0.00769 0.30590 0.17544 -0.00299 -0.04041 4 1PZ -0.12402 0.06831 -0.11838 -0.26219 0.15572 5 2 C 1S 0.10299 -0.02735 0.21075 0.00372 0.03501 6 1PX -0.15019 -0.07592 -0.14923 -0.06055 0.17183 7 1PY -0.07305 0.27013 -0.03603 -0.01861 0.08702 8 1PZ 0.06405 0.05656 0.06072 -0.23549 0.05481 9 3 C 1S 0.09594 -0.01550 -0.21242 -0.01715 0.06745 10 1PX -0.11851 -0.18829 0.11581 -0.07674 0.13980 11 1PY 0.14136 -0.20254 -0.13186 -0.00392 -0.14830 12 1PZ 0.05578 0.10830 -0.04906 -0.23935 0.02329 13 4 C 1S -0.05904 -0.05716 0.02328 -0.05256 -0.03542 14 1PX 0.23428 -0.18030 -0.20860 -0.08212 -0.12959 15 1PY -0.11897 -0.26783 0.27714 -0.01633 0.03408 16 1PZ -0.09856 0.13149 0.08004 -0.24772 0.06082 17 5 H 1S 0.17877 0.11331 -0.24417 -0.01015 0.07223 18 6 H 1S -0.18727 0.13682 -0.10477 -0.11317 0.08584 19 7 C 1S 0.00753 0.07970 -0.17718 -0.00422 0.00145 20 1PX -0.12525 0.20478 0.06589 -0.09707 -0.06503 21 1PY -0.25012 -0.18295 0.20865 0.02371 -0.07561 22 1PZ 0.05739 -0.09881 -0.03369 -0.08241 0.11001 23 8 C 1S 0.00204 0.07563 0.17456 0.00557 0.01395 24 1PX -0.00483 0.25130 0.03359 -0.08459 -0.05693 25 1PY 0.27969 0.06214 0.22378 0.04683 0.00795 26 1PZ 0.00075 -0.12405 -0.01626 -0.08616 0.08581 27 9 H 1S -0.06892 -0.22918 0.17239 0.00517 -0.01026 28 10 C 1S 0.04184 -0.02305 -0.19245 -0.01157 -0.01714 29 1PX 0.32494 -0.00230 -0.13976 0.00310 0.13989 30 1PY 0.04240 0.31659 -0.03665 -0.02916 0.02811 31 1PZ -0.16631 0.00454 0.07111 -0.09382 -0.02196 32 11 C 1S 0.03267 -0.03113 0.18268 0.00424 -0.02839 33 1PX 0.27516 -0.12692 0.11001 0.00969 0.16844 34 1PY -0.18974 -0.27662 -0.12774 0.00351 -0.10026 35 1PZ -0.14160 0.06502 -0.05650 -0.09730 -0.02869 36 12 H 1S 0.17837 0.10807 0.25046 0.03099 -0.00012 37 13 H 1S 0.25659 0.03840 -0.20743 0.01935 0.09014 38 14 H 1S 0.25361 0.03097 0.21563 0.02956 0.12385 39 15 O 1S -0.01700 -0.02837 -0.01978 0.12517 0.22174 40 1PX -0.02628 0.04999 -0.03850 0.42060 -0.07934 41 1PY -0.04981 -0.03391 0.02359 0.08977 0.47090 42 1PZ -0.11509 0.14721 0.01708 0.27923 0.06373 43 16 O 1S 0.03602 0.03203 -0.02090 -0.06389 -0.31569 44 1PX -0.04663 -0.01044 0.00256 0.27900 0.38469 45 1PY 0.00605 -0.00713 0.03694 -0.20116 0.17806 46 1PZ -0.05930 0.09081 -0.04088 0.17361 -0.19139 47 17 S 1S 0.00359 -0.03347 0.02012 0.07736 -0.01217 48 1PX -0.01564 0.05025 -0.02918 0.20603 -0.31441 49 1PY 0.03578 0.00315 0.01826 -0.30819 -0.12428 50 1PZ -0.10647 0.12522 -0.02453 0.27367 0.02381 51 1D 0 -0.01296 0.00985 -0.00220 0.01958 0.00895 52 1D+1 -0.00109 0.00387 0.00298 -0.01032 -0.02040 53 1D-1 -0.00620 0.01342 0.00594 0.00222 -0.00250 54 1D+2 -0.00130 0.00340 0.00630 0.03315 0.04825 55 1D-2 0.00734 0.00049 -0.00743 0.03786 -0.02837 56 18 H 1S -0.18784 0.15698 0.12320 -0.08733 0.08465 57 19 H 1S -0.07759 -0.20234 -0.17718 -0.01968 0.04164 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 1 1 C 1S -0.04930 0.01752 0.00558 0.03640 -0.03574 2 1PX -0.14358 -0.15058 0.23131 -0.02182 0.04203 3 1PY 0.00244 0.00553 0.08220 0.42867 0.35490 4 1PZ 0.06652 0.12169 -0.08445 0.12040 0.14604 5 2 C 1S 0.02196 0.05036 -0.03272 0.02934 -0.03619 6 1PX 0.19981 0.19956 -0.21628 -0.09600 0.00944 7 1PY -0.03135 -0.01125 -0.16547 0.11218 -0.15921 8 1PZ -0.06449 -0.05146 0.09509 0.05441 0.16836 9 3 C 1S 0.02528 -0.03888 -0.03184 -0.00671 -0.05852 10 1PX 0.20711 -0.13884 -0.14198 0.08180 0.13450 11 1PY -0.06183 0.03749 0.26094 -0.05171 0.17120 12 1PZ -0.04424 0.09126 0.04459 -0.11524 0.11295 13 4 C 1S -0.02905 -0.02077 -0.01271 -0.02966 -0.03302 14 1PX -0.12134 0.11877 0.16021 0.17489 -0.02578 15 1PY 0.07112 -0.04007 -0.19329 0.42934 -0.11925 16 1PZ 0.10536 -0.05695 -0.09991 -0.26507 0.13866 17 5 H 1S 0.05604 -0.28764 -0.01055 0.08341 0.13056 18 6 H 1S 0.08142 0.12174 -0.09451 0.22141 0.17221 19 7 C 1S 0.02201 0.06664 0.00112 0.05272 0.06193 20 1PX -0.19082 0.11495 0.05750 0.08162 -0.08303 21 1PY -0.00782 0.43538 -0.00558 -0.11333 -0.10035 22 1PZ 0.12544 -0.02572 -0.03883 -0.04608 0.21020 23 8 C 1S 0.02209 -0.06570 -0.00342 -0.07175 0.04170 24 1PX -0.15994 0.05968 0.04471 -0.07653 -0.06082 25 1PY 0.09045 0.44769 -0.00649 -0.10644 0.13157 26 1PZ 0.11908 -0.02117 -0.04002 -0.00664 0.19138 27 9 H 1S 0.00416 -0.01014 -0.11655 0.35517 -0.13454 28 10 C 1S -0.02299 -0.03170 0.03747 0.05233 0.02151 29 1PX 0.17154 0.28867 -0.16335 0.09457 0.01684 30 1PY -0.10702 -0.03474 -0.10595 0.05675 -0.30625 31 1PZ -0.05835 -0.13639 0.06923 -0.07937 0.14977 32 11 C 1S -0.02338 0.02693 0.03766 -0.05881 0.00803 33 1PX 0.20346 -0.22855 -0.12275 -0.10161 0.11272 34 1PY 0.01492 0.07466 0.17666 -0.02852 0.30333 35 1PZ -0.07575 0.13369 0.05229 0.03701 0.10531 36 12 H 1S 0.04856 0.29750 -0.00169 -0.11612 0.09889 37 13 H 1S 0.09399 0.19816 -0.12682 0.12679 -0.08613 38 14 H 1S 0.10275 -0.16871 -0.14379 -0.08180 -0.11743 39 15 O 1S -0.16407 0.02507 0.01455 -0.00387 0.05783 40 1PX -0.19871 -0.01115 -0.20884 -0.02444 0.17606 41 1PY -0.20071 0.03689 0.17297 0.03478 -0.02618 42 1PZ 0.33188 -0.03074 0.28026 -0.05405 -0.05875 43 16 O 1S 0.08806 -0.02423 -0.14021 -0.00531 0.01092 44 1PX -0.13263 0.03731 0.13266 0.00409 0.10350 45 1PY 0.13649 0.01148 0.36546 0.06517 -0.26186 46 1PZ 0.40493 0.00900 0.15467 0.07332 -0.04507 47 17 S 1S -0.08470 -0.01281 -0.09970 -0.00942 0.04053 48 1PX 0.06075 -0.02728 -0.21429 -0.00938 0.10198 49 1PY 0.22045 -0.00724 0.14120 0.03340 -0.15822 50 1PZ 0.34487 0.01229 0.26322 0.04904 -0.03972 51 1D 0 0.02524 0.00339 0.01998 0.01325 -0.00743 52 1D+1 -0.00744 -0.00589 -0.02287 -0.00839 0.00142 53 1D-1 0.03564 -0.00642 0.02980 -0.00829 -0.01529 54 1D+2 -0.04106 0.00032 0.02527 0.00628 -0.00611 55 1D-2 -0.03931 -0.00127 -0.06340 -0.01593 0.05727 56 18 H 1S 0.11038 -0.09502 -0.11416 -0.27052 0.09127 57 19 H 1S -0.00213 0.02404 -0.09924 -0.26710 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 1 1 C 1S -0.02389 0.05172 -0.01364 -0.02078 0.00825 2 1PX 0.10977 0.19441 -0.05717 -0.05876 0.03019 3 1PY -0.16231 -0.06819 0.04878 -0.19298 0.01692 4 1PZ -0.03702 -0.22956 -0.06881 -0.07030 -0.02703 5 2 C 1S 0.03792 -0.05385 0.01219 0.00548 -0.01500 6 1PX 0.07132 -0.27061 -0.02493 -0.03334 -0.02917 7 1PY 0.00990 0.07293 0.01594 0.36163 -0.06505 8 1PZ 0.21220 0.05707 -0.09290 0.02032 -0.01194 9 3 C 1S 0.01856 0.06403 0.00563 0.01660 -0.00821 10 1PX 0.05919 0.29423 -0.00139 -0.14389 0.08605 11 1PY 0.00120 -0.02051 0.00614 -0.33080 0.04535 12 1PZ 0.28378 -0.05599 0.14432 0.07575 -0.03831 13 4 C 1S 0.01495 -0.04254 0.02822 -0.02433 0.01001 14 1PX 0.19533 -0.17646 0.12801 -0.02846 -0.08279 15 1PY 0.11373 0.04562 0.02171 0.15768 -0.05394 16 1PZ 0.01102 0.19487 0.22468 -0.05608 0.10291 17 5 H 1S -0.08631 0.00692 0.01866 0.24475 -0.03951 18 6 H 1S -0.14487 -0.18617 0.01173 -0.11215 -0.00503 19 7 C 1S -0.04259 -0.00916 0.00406 -0.02364 0.00199 20 1PX 0.21464 0.27124 -0.14796 0.06153 0.02134 21 1PY 0.06254 -0.09359 -0.01132 -0.31828 0.04208 22 1PZ 0.22192 -0.18792 -0.20584 0.01891 -0.00898 23 8 C 1S -0.03163 0.00258 -0.00445 -0.01519 0.01769 24 1PX 0.24016 -0.26188 0.01330 0.13251 -0.06627 25 1PY -0.11462 0.01787 0.01546 0.26986 -0.04063 26 1PZ 0.21753 0.21425 -0.10062 -0.01804 0.06284 27 9 H 1S 0.10341 -0.04803 -0.00542 0.13762 -0.06920 28 10 C 1S -0.00075 0.02941 0.00119 0.01654 -0.00456 29 1PX 0.11168 0.29574 -0.13531 -0.05905 0.06698 30 1PY 0.17396 -0.04815 -0.01364 -0.28566 0.03175 31 1PZ 0.30554 -0.09935 -0.15157 0.10398 -0.00105 32 11 C 1S 0.00769 -0.02965 0.00485 0.01692 -0.00622 33 1PX 0.10783 -0.27342 -0.08997 0.02530 -0.01676 34 1PY -0.15912 0.03993 0.02175 0.30211 -0.04360 35 1PZ 0.29485 0.12309 -0.25726 0.06162 0.02577 36 12 H 1S -0.08713 -0.04108 0.02029 0.25060 -0.04272 37 13 H 1S 0.00463 0.25183 -0.04454 -0.13504 0.05490 38 14 H 1S 0.06471 -0.23263 0.01428 -0.16633 0.00344 39 15 O 1S 0.03706 0.01442 0.05354 -0.00928 0.00348 40 1PX 0.02629 -0.11550 -0.39756 0.04739 0.44618 41 1PY -0.04231 0.04133 0.16372 0.00995 0.00299 42 1PZ 0.03230 0.07106 -0.37983 -0.08797 -0.51524 43 16 O 1S -0.00416 0.00582 -0.00711 0.00192 -0.00334 44 1PX 0.19625 -0.00447 0.23714 -0.00824 0.07401 45 1PY -0.19314 -0.11380 -0.32164 0.12443 0.52248 46 1PZ 0.29173 -0.03272 0.41167 0.09818 0.36491 47 17 S 1S 0.00291 0.01125 -0.01796 0.00772 0.00308 48 1PX 0.09528 0.01159 0.00025 0.00717 0.04669 49 1PY -0.09183 -0.04029 -0.07102 0.02438 0.05021 50 1PZ 0.17100 0.00185 0.05473 0.00541 -0.01196 51 1D 0 0.00793 -0.00361 0.03118 0.01099 0.03935 52 1D+1 -0.03645 0.01698 -0.06053 -0.02057 -0.10762 53 1D-1 -0.02119 0.00886 -0.08742 -0.01411 -0.08252 54 1D+2 -0.03762 -0.02604 -0.10881 0.01883 0.12372 55 1D-2 0.03402 -0.00727 -0.01666 -0.01915 -0.02583 56 18 H 1S -0.13108 0.17145 0.03878 -0.06596 0.10749 57 19 H 1S 0.08290 0.04251 -0.03076 0.15780 -0.01831 26 27 28 29 30 O O O O V Eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 -0.03880 1 1 C 1S -0.04122 0.00246 -0.02515 -0.05603 -0.03589 2 1PX 0.27830 -0.00613 0.01768 0.24858 0.17358 3 1PY -0.16763 0.01397 -0.01438 -0.11395 -0.06724 4 1PZ 0.36034 -0.03869 -0.00453 0.41458 0.31073 5 2 C 1S 0.01902 -0.01213 0.00282 0.00183 0.00881 6 1PX 0.11312 -0.02279 0.11881 0.03543 -0.14353 7 1PY 0.01319 -0.02472 -0.00614 -0.02301 0.03552 8 1PZ 0.40019 -0.02484 0.23572 0.13837 -0.30668 9 3 C 1S 0.01113 -0.00681 0.01090 0.00227 0.00391 10 1PX 0.02533 -0.17655 0.12853 -0.10698 -0.02719 11 1PY -0.04144 0.01013 0.01656 -0.01941 -0.02026 12 1PZ -0.01042 -0.39719 0.28066 -0.22608 -0.05712 13 4 C 1S -0.00427 0.02736 -0.02840 0.01965 -0.03273 14 1PX -0.04159 -0.17342 0.09106 -0.22353 0.28210 15 1PY 0.02156 -0.10240 0.02774 -0.09542 0.10649 16 1PZ -0.01101 -0.15697 0.07508 -0.31422 0.40013 17 5 H 1S 0.00523 -0.00498 -0.00195 -0.00607 0.00531 18 6 H 1S -0.04654 -0.00324 -0.03987 0.01597 0.04664 19 7 C 1S -0.02631 -0.00078 -0.00240 -0.01017 -0.00686 20 1PX 0.12436 0.21398 0.03635 -0.12686 -0.11764 21 1PY -0.03918 0.00100 0.00085 -0.00390 -0.00757 22 1PZ 0.08911 0.40932 0.07030 -0.29426 -0.25717 23 8 C 1S 0.00514 0.01402 -0.00591 0.00965 -0.01172 24 1PX -0.19810 -0.17163 -0.04387 0.11292 -0.13355 25 1PY 0.00623 -0.00506 -0.00204 0.00153 0.00333 26 1PZ -0.31473 -0.25931 -0.10923 0.25788 -0.29823 27 9 H 1S 0.01434 -0.05071 0.00153 -0.01564 -0.00239 28 10 C 1S 0.00231 -0.00222 0.00224 -0.00211 0.00084 29 1PX -0.17094 -0.00436 -0.12907 0.14596 0.07876 30 1PY -0.01219 -0.00172 0.00524 -0.00445 -0.00064 31 1PZ -0.38777 -0.04528 -0.24100 0.27061 0.15798 32 11 C 1S 0.00472 -0.00096 0.00126 0.00351 -0.00090 33 1PX -0.09098 0.18648 -0.05153 -0.10496 0.16609 34 1PY 0.00962 -0.00530 -0.00100 0.00052 -0.00019 35 1PZ -0.08268 0.38882 -0.10048 -0.18553 0.32847 36 12 H 1S 0.00536 -0.00472 -0.00275 0.00242 0.00490 37 13 H 1S 0.01906 0.01377 -0.00312 0.00550 -0.00275 38 14 H 1S -0.03487 -0.00371 0.00096 -0.00703 -0.00169 39 15 O 1S -0.02032 -0.03968 0.03152 -0.05815 0.05844 40 1PX 0.15534 -0.26522 0.08104 -0.04409 0.08506 41 1PY -0.25761 0.18541 0.35954 0.11371 -0.01059 42 1PZ 0.04779 -0.16877 0.18362 0.03077 0.22157 43 16 O 1S -0.01974 0.01284 0.01948 0.00116 0.00010 44 1PX 0.25607 -0.06498 -0.39805 -0.04426 0.02346 45 1PY -0.10131 -0.12032 0.10986 -0.10985 0.04279 46 1PZ 0.05947 0.20126 0.13883 0.25296 0.12601 47 17 S 1S -0.11958 0.12791 0.41785 0.20120 0.04541 48 1PX -0.04673 0.00492 0.20052 -0.00803 -0.01609 49 1PY 0.05958 -0.00532 -0.21283 0.01262 -0.09673 50 1PZ 0.04138 -0.09596 -0.09206 -0.18748 -0.21228 51 1D 0 -0.05159 0.05513 0.13307 0.06865 0.02307 52 1D+1 -0.04952 -0.00685 0.05780 -0.02149 -0.01746 53 1D-1 -0.01076 -0.02673 0.06743 0.01050 0.05553 54 1D+2 -0.00718 -0.06189 0.02528 -0.04244 0.00993 55 1D-2 0.13324 -0.08911 -0.22579 -0.06875 -0.00361 56 18 H 1S 0.01039 0.06906 -0.04552 0.01159 -0.01234 57 19 H 1S 0.06069 -0.00919 -0.00492 0.01851 0.00755 31 32 33 34 35 V V V V V Eigenvalues -- -0.01314 0.02282 0.03064 0.04072 0.08867 1 1 C 1S -0.05243 -0.00051 0.05345 -0.03130 0.02044 2 1PX 0.09113 -0.00138 -0.20607 0.10180 -0.12234 3 1PY -0.05305 -0.00753 0.08914 -0.04007 0.04764 4 1PZ 0.11993 -0.02665 -0.30906 0.16321 -0.16518 5 2 C 1S 0.00427 -0.00742 0.00388 -0.03135 0.03883 6 1PX 0.11693 -0.01701 0.17365 -0.06117 0.14918 7 1PY -0.00097 -0.01469 -0.01775 -0.01297 0.00712 8 1PZ 0.21315 -0.00634 0.40313 -0.14124 0.35349 9 3 C 1S -0.00713 0.01278 -0.00241 0.02678 -0.03660 10 1PX -0.10929 0.13838 0.05637 0.10747 -0.15062 11 1PY -0.00807 0.00470 0.02266 0.00516 -0.00248 12 1PZ -0.22019 0.29302 0.13404 0.25238 -0.34148 13 4 C 1S 0.00110 -0.00185 0.00826 0.01671 0.01081 14 1PX 0.09742 -0.13712 -0.11786 -0.21435 0.12475 15 1PY 0.02972 -0.04462 -0.03747 -0.06889 0.03298 16 1PZ 0.14858 -0.18770 -0.15948 -0.29149 0.15299 17 5 H 1S 0.00045 -0.00493 -0.00497 -0.00418 0.00120 18 6 H 1S -0.05473 -0.00588 -0.02611 0.00943 -0.03338 19 7 C 1S -0.00767 0.00598 0.01374 0.00431 0.00007 20 1PX -0.05784 -0.14702 -0.14462 -0.11491 -0.14687 21 1PY -0.00701 0.00713 0.01507 0.00581 0.00099 22 1PZ -0.13752 -0.27749 -0.24849 -0.21859 -0.28890 23 8 C 1S -0.00099 0.00460 0.01004 0.00160 0.00416 24 1PX -0.08934 -0.09106 -0.21597 0.06376 0.15459 25 1PY -0.00018 -0.00222 -0.00487 0.00077 0.00007 26 1PZ -0.17773 -0.15941 -0.38288 0.12992 0.30781 27 9 H 1S -0.00946 0.00855 0.00752 0.02119 -0.02141 28 10 C 1S 0.00034 0.00006 0.00059 -0.00019 -0.00115 29 1PX 0.12288 -0.01058 0.16235 -0.15006 -0.15117 30 1PY -0.00206 0.00081 0.00091 0.00235 -0.00101 31 1PZ 0.24147 -0.01969 0.32255 -0.29437 -0.30041 32 11 C 1S -0.00019 0.00039 0.00017 -0.00002 0.00102 33 1PX -0.01078 0.14982 0.02340 0.18140 0.14604 34 1PY -0.00059 -0.00184 -0.00158 -0.00038 -0.00204 35 1PZ -0.02037 0.30169 0.05169 0.36088 0.29637 36 12 H 1S 0.00100 0.00029 -0.00375 0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00389 0.00067 0.00104 38 14 H 1S -0.00222 0.00185 0.00442 0.00182 0.00029 39 15 O 1S 0.01517 -0.10479 0.02608 0.01465 0.07782 40 1PX -0.10352 0.24237 -0.11790 -0.26191 0.04723 41 1PY 0.07347 0.13693 -0.10438 -0.04214 -0.13918 42 1PZ -0.26772 -0.14308 0.08209 -0.07056 0.00800 43 16 O 1S -0.00705 -0.07942 0.04477 0.07734 -0.07749 44 1PX -0.16011 -0.13118 0.11659 0.08110 -0.12045 45 1PY 0.06152 -0.30138 0.12120 0.20885 0.00149 46 1PZ -0.30043 -0.03928 0.07782 -0.09969 0.08434 47 17 S 1S 0.03725 0.13301 -0.11137 -0.08307 -0.00629 48 1PX 0.26122 -0.30505 0.06338 0.37449 -0.26856 49 1PY -0.16115 0.40368 -0.10761 -0.24382 -0.17907 50 1PZ 0.60933 0.26558 -0.28689 0.03727 -0.01152 51 1D 0 -0.04815 0.09861 -0.04129 -0.10527 0.01180 52 1D+1 0.03573 0.08023 -0.04167 -0.07353 0.06410 53 1D-1 -0.01842 -0.03602 -0.00561 -0.01083 0.02790 54 1D+2 0.01000 0.00285 -0.01059 0.01117 -0.11283 55 1D-2 -0.03547 -0.06353 0.04906 0.04723 -0.00773 56 18 H 1S 0.02640 -0.01575 -0.00224 -0.00202 0.01953 57 19 H 1S -0.00689 0.00674 -0.00339 -0.01265 0.00259 36 37 38 39 40 V V V V V Eigenvalues -- 0.10091 0.13866 0.14013 0.15608 0.16550 1 1 C 1S 0.01721 0.02593 0.06189 -0.09164 -0.06275 2 1PX -0.05569 0.07650 0.13124 -0.07252 -0.05670 3 1PY 0.02174 0.08276 -0.00103 0.00727 -0.06386 4 1PZ -0.07194 0.01784 -0.09883 0.04929 -0.00878 5 2 C 1S 0.00927 0.07802 0.17459 0.41196 0.24057 6 1PX 0.08864 0.00216 0.35918 0.13167 0.15359 7 1PY 0.02646 0.49381 -0.17885 0.25581 -0.19535 8 1PZ 0.16539 -0.00150 -0.16002 -0.09029 -0.08585 9 3 C 1S -0.02538 -0.04193 0.08064 -0.34416 -0.18140 10 1PX -0.06738 0.18991 0.37533 -0.10412 -0.24882 11 1PY 0.01565 0.45524 0.01759 0.36471 -0.04221 12 1PZ -0.18120 -0.08620 -0.16463 0.07963 0.12966 13 4 C 1S -0.01269 -0.05244 0.09634 0.03611 0.03015 14 1PX 0.12185 -0.05038 0.14990 -0.03461 -0.04716 15 1PY 0.03925 0.13329 -0.08740 0.07190 -0.01672 16 1PZ 0.14499 -0.05296 -0.11259 -0.02827 0.04758 17 5 H 1S 0.00650 0.19649 -0.00633 -0.03326 0.11717 18 6 H 1S -0.02230 -0.07788 0.13360 -0.00518 0.09197 19 7 C 1S 0.00368 0.07664 -0.16533 -0.10139 -0.14435 20 1PX -0.05539 -0.04080 0.32320 0.08951 0.30067 21 1PY 0.00742 0.20310 -0.23407 -0.13343 -0.11255 22 1PZ -0.10330 0.02875 -0.18021 -0.04272 -0.15684 23 8 C 1S -0.00382 -0.09969 -0.14706 0.11644 0.14999 24 1PX 0.06508 0.13261 0.33903 -0.16004 -0.32439 25 1PY 0.00414 0.18524 0.03936 -0.06389 0.08771 26 1PZ 0.10882 -0.07792 -0.18683 0.07701 0.16832 27 9 H 1S -0.02664 -0.14080 -0.06386 -0.13384 0.02253 28 10 C 1S -0.00150 -0.07143 0.00479 0.18584 -0.12490 29 1PX -0.04761 0.03788 0.10430 -0.10786 -0.03820 30 1PY 0.00364 0.29917 -0.07024 -0.33088 0.40278 31 1PZ -0.09693 -0.01120 -0.04871 0.05689 0.01904 32 11 C 1S -0.00069 0.08266 -0.01534 -0.17469 0.15479 33 1PX 0.05008 0.07373 0.13680 -0.05333 0.18528 34 1PY 0.00416 0.28749 -0.02807 -0.35428 0.33238 35 1PZ 0.09380 -0.04118 -0.06212 0.02311 -0.08910 36 12 H 1S -0.00584 -0.19548 0.00580 0.00870 -0.16220 37 13 H 1S -0.00247 -0.08973 -0.14993 0.07674 0.05603 38 14 H 1S 0.00264 0.08204 -0.17112 -0.06272 -0.08013 39 15 O 1S -0.14980 0.00298 0.00036 -0.00105 -0.00139 40 1PX 0.01765 0.00107 0.00014 -0.00416 -0.00195 41 1PY 0.31740 -0.01133 -0.00483 -0.00169 0.00284 42 1PZ 0.10787 -0.00695 0.00005 -0.00373 0.00133 43 16 O 1S 0.15822 -0.00578 0.00027 -0.00068 0.00162 44 1PX 0.28677 -0.01013 0.00170 -0.00321 0.00178 45 1PY -0.06262 0.00152 0.00043 0.00238 0.00030 46 1PZ -0.11604 0.00492 0.00153 -0.00109 -0.00272 47 17 S 1S 0.00343 0.00130 -0.00213 0.00133 0.00011 48 1PX 0.43929 -0.01561 -0.00176 0.00247 0.00637 49 1PY 0.50918 -0.01618 -0.00053 -0.00464 0.00399 50 1PZ -0.12933 0.00693 -0.00720 0.00345 -0.00123 51 1D 0 0.04291 -0.00458 -0.00036 -0.00319 0.00104 52 1D+1 -0.10774 0.00470 -0.00080 -0.00157 -0.00316 53 1D-1 -0.05592 0.00240 -0.00067 -0.00018 -0.00124 54 1D+2 0.28105 -0.00973 -0.00249 -0.00360 0.00150 55 1D-2 -0.00625 0.00322 0.00143 0.00235 -0.00064 56 18 H 1S -0.00020 0.10194 0.12544 -0.02207 -0.11598 57 19 H 1S 0.02311 0.13698 -0.04183 0.10563 -0.04332 41 42 43 44 45 V V V V V Eigenvalues -- 0.17960 0.18552 0.18988 0.20316 0.20571 1 1 C 1S -0.18576 0.16211 0.04656 0.09836 -0.08908 2 1PX -0.25053 0.31483 0.16764 0.25197 0.11633 3 1PY -0.19746 0.05877 0.03570 0.12158 -0.19945 4 1PZ 0.05110 -0.16010 -0.08557 -0.10779 -0.14368 5 2 C 1S 0.25440 -0.23543 -0.06420 -0.16278 -0.06825 6 1PX -0.17373 0.30989 0.16938 0.26805 -0.03789 7 1PY -0.19456 -0.02573 0.06493 0.08964 0.05155 8 1PZ 0.06424 -0.10127 -0.07194 -0.10054 0.03431 9 3 C 1S 0.29868 0.29050 -0.21847 0.05372 -0.04965 10 1PX -0.00078 -0.27619 0.17550 -0.09324 -0.16941 11 1PY 0.15226 0.15082 -0.14854 0.07430 -0.02380 12 1PZ -0.01990 0.08171 -0.05696 0.02231 0.10299 13 4 C 1S -0.20782 -0.27124 0.14005 0.01936 -0.16866 14 1PX -0.06362 -0.20789 0.21402 -0.16747 0.27455 15 1PY 0.22624 0.24730 -0.16972 0.02694 0.25494 16 1PZ -0.02685 0.08392 -0.10868 0.11658 -0.25939 17 5 H 1S -0.12271 -0.06083 0.13454 -0.03551 0.13619 18 6 H 1S 0.09273 0.12599 0.08939 0.07537 0.29390 19 7 C 1S -0.21036 0.10113 -0.25427 -0.21369 -0.00389 20 1PX -0.16762 0.13588 -0.11602 -0.29614 -0.00971 21 1PY -0.24504 -0.00483 -0.04264 -0.14089 0.14690 22 1PZ 0.08393 -0.08009 0.05395 0.14039 0.00457 23 8 C 1S -0.21183 -0.19589 -0.24003 0.18113 0.14824 24 1PX 0.04226 -0.12145 -0.15998 0.11384 0.00447 25 1PY 0.23016 0.09392 0.08353 -0.00566 -0.25963 26 1PZ -0.01992 0.07722 0.07588 -0.05360 -0.00221 27 9 H 1S -0.06506 0.01869 -0.01425 0.02320 -0.20672 28 10 C 1S 0.13050 0.24367 0.00374 -0.24053 -0.23813 29 1PX -0.13611 -0.16725 -0.29606 0.00256 0.04973 30 1PY 0.14398 0.03201 0.10234 -0.04357 -0.07826 31 1PZ 0.06932 0.07824 0.15311 -0.00310 -0.02547 32 11 C 1S 0.23079 -0.23828 -0.02647 0.42715 0.06628 33 1PX -0.23759 0.07454 -0.32292 -0.10344 0.08317 34 1PY -0.05804 -0.03038 0.10136 -0.14519 0.00555 35 1PZ 0.11951 -0.03252 0.16251 0.05404 -0.04148 36 12 H 1S -0.07105 0.09838 0.14129 -0.15445 0.11595 37 13 H 1S 0.00918 -0.03685 0.30076 0.20552 0.15250 38 14 H 1S -0.01796 0.11583 0.35045 -0.31994 -0.11207 39 15 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 40 1PX 0.00908 0.01032 -0.00552 -0.00008 0.00513 41 1PY 0.00227 -0.00407 -0.00089 -0.00234 0.00040 42 1PZ 0.00457 0.00388 -0.00317 -0.00095 0.00100 43 16 O 1S 0.00144 -0.00178 -0.00005 -0.00106 -0.00018 44 1PX -0.00164 0.00061 0.00153 0.00075 -0.00099 45 1PY 0.00060 -0.00375 0.00010 -0.00129 -0.00071 46 1PZ -0.00508 0.00540 0.00058 0.00280 -0.00202 47 17 S 1S 0.00258 -0.00054 -0.00254 -0.00129 -0.00104 48 1PX 0.01103 -0.01168 -0.00240 -0.00698 0.00190 49 1PY 0.00427 0.00234 -0.00247 -0.00010 -0.00169 50 1PZ 0.00067 -0.00612 -0.00186 -0.00093 -0.00313 51 1D 0 0.00353 0.00169 -0.00181 -0.00160 0.00078 52 1D+1 -0.00751 0.00577 0.00081 0.00511 -0.00554 53 1D-1 -0.00035 0.00371 0.00188 0.00170 0.00813 54 1D+2 0.00369 0.00326 -0.00206 0.00010 0.00223 55 1D-2 0.00478 0.00140 -0.00308 -0.00099 0.00119 56 18 H 1S 0.18392 0.03736 0.08109 -0.20134 0.47957 57 19 H 1S -0.12969 -0.00349 0.02884 0.09221 -0.11198 46 47 48 49 50 V V V V V Eigenvalues -- 0.20986 0.21090 0.21238 0.21971 0.22124 1 1 C 1S 0.04328 -0.12457 -0.03358 -0.00800 0.09880 2 1PX -0.12175 -0.01894 0.06684 -0.09238 -0.08047 3 1PY 0.03318 -0.00689 -0.36821 0.27139 -0.01092 4 1PZ 0.08616 -0.01709 -0.15563 0.12481 0.06378 5 2 C 1S 0.08264 0.10754 0.04203 0.06768 -0.07099 6 1PX -0.01384 -0.02028 -0.01111 0.06368 -0.06164 7 1PY -0.11338 0.01841 0.05097 -0.19869 -0.11788 8 1PZ -0.00460 0.01702 0.03391 -0.05481 0.02196 9 3 C 1S 0.16098 0.01091 0.03140 0.14930 0.10703 10 1PX -0.00524 0.00133 -0.01451 -0.11335 0.03903 11 1PY 0.11863 0.19605 0.08332 0.04757 -0.11553 12 1PZ -0.01031 -0.02759 -0.01584 0.05202 -0.01819 13 4 C 1S 0.17742 -0.39930 0.07407 -0.19120 0.03954 14 1PX -0.22370 -0.05523 -0.17520 -0.00103 0.01009 15 1PY 0.22472 -0.36675 -0.02678 0.08247 0.03933 16 1PZ 0.10020 0.11135 0.13756 -0.02717 -0.01148 17 5 H 1S 0.27815 0.27037 0.16428 -0.03340 0.43537 18 6 H 1S -0.13434 0.07523 0.37109 -0.26096 -0.13502 19 7 C 1S -0.19102 -0.16133 -0.10235 -0.05730 -0.13866 20 1PX 0.07678 0.03445 0.02557 0.13062 0.10552 21 1PY 0.12792 0.16246 0.09202 -0.11528 0.37734 22 1PZ -0.03908 -0.01960 -0.01776 -0.06506 -0.05100 23 8 C 1S -0.22662 -0.10906 0.21138 0.24060 0.02708 24 1PX 0.06669 0.02969 0.15337 0.20995 0.04697 25 1PY -0.36972 -0.16572 0.03674 -0.02115 0.34317 26 1PZ -0.03249 -0.00756 -0.07541 -0.10646 -0.02614 27 9 H 1S -0.27677 0.61627 0.03703 0.06154 -0.05326 28 10 C 1S -0.16369 -0.03076 -0.05053 -0.30319 0.07029 29 1PX 0.00253 0.00377 0.15527 0.00249 -0.27481 30 1PY 0.02062 -0.00310 -0.17955 -0.21032 -0.14411 31 1PZ -0.00164 -0.00466 -0.08015 -0.00197 0.13951 32 11 C 1S 0.03768 0.05342 -0.18751 -0.18329 -0.07096 33 1PX -0.01418 0.01820 -0.20968 -0.14570 0.14696 34 1PY 0.06196 -0.06214 0.09935 0.22090 -0.26043 35 1PZ 0.00802 -0.00793 0.10684 0.07372 -0.07464 36 12 H 1S 0.47564 0.19238 -0.20563 -0.19008 -0.29988 37 13 H 1S 0.10802 0.01842 -0.07529 0.25456 0.23896 38 14 H 1S 0.01284 -0.08837 0.33342 0.33197 -0.19664 39 15 O 1S 0.00110 -0.00294 -0.00075 0.00016 0.00059 40 1PX 0.00038 0.00218 0.00012 0.00441 0.00163 41 1PY -0.00191 0.00274 0.00186 -0.00120 -0.00089 42 1PZ 0.00215 -0.00154 0.00054 0.00194 0.00224 43 16 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 44 1PX -0.00107 0.00002 -0.00073 -0.00008 0.00111 45 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 46 1PZ 0.00053 -0.00156 -0.00462 0.00313 0.00155 47 17 S 1S 0.00206 -0.00104 0.00141 -0.00001 0.00064 48 1PX 0.00072 0.00081 0.00554 -0.00312 -0.00134 49 1PY 0.00202 0.00047 0.00329 -0.00052 0.00201 50 1PZ 0.00315 -0.00189 0.00283 -0.00279 -0.00075 51 1D 0 -0.00273 0.00611 -0.00302 0.00559 0.00051 52 1D+1 0.00044 -0.00086 -0.00981 0.00727 0.00200 53 1D-1 -0.00660 0.00380 -0.00088 0.00006 -0.00423 54 1D+2 -0.00355 0.00545 -0.00174 0.00373 -0.00006 55 1D-2 0.00344 -0.00139 -0.00282 0.00502 -0.00040 56 18 H 1S -0.27305 0.10170 -0.26730 0.16634 0.00420 57 19 H 1S -0.03704 0.07687 -0.32717 0.24088 -0.11198 51 52 53 54 55 V V V V V Eigenvalues -- 0.22270 0.23447 0.27921 0.28861 0.29450 1 1 C 1S 0.05750 0.54531 -0.00342 0.01729 -0.02030 2 1PX -0.04590 -0.11427 0.00341 -0.00926 0.02667 3 1PY -0.21557 -0.16245 -0.00308 0.00269 -0.01685 4 1PZ -0.01204 0.14772 -0.00340 -0.01911 0.02449 5 2 C 1S 0.05845 -0.00868 -0.00185 -0.00227 0.00055 6 1PX -0.08185 0.18762 0.00114 0.00321 -0.00631 7 1PY 0.14062 0.10392 0.00014 0.00303 0.00239 8 1PZ 0.04734 -0.10256 0.00287 -0.00157 -0.00603 9 3 C 1S 0.00857 -0.08017 -0.00222 -0.00203 -0.00025 10 1PX 0.12112 -0.07238 -0.00175 0.00092 0.00183 11 1PY 0.11807 0.06421 -0.00301 -0.00012 0.00067 12 1PZ -0.07142 0.04252 -0.00465 0.00199 0.00196 13 4 C 1S 0.00429 -0.12361 -0.00463 0.00460 0.00629 14 1PX -0.07207 0.06160 0.01474 -0.00534 -0.00793 15 1PY -0.09865 -0.03990 -0.00268 -0.00345 0.00085 16 1PZ 0.06964 -0.04409 0.01292 -0.00483 -0.01079 17 5 H 1S -0.31912 0.00633 0.00024 0.00034 -0.00049 18 6 H 1S 0.05772 -0.41649 0.00568 -0.01261 0.00620 19 7 C 1S 0.33382 -0.08281 0.00020 -0.00010 0.00102 20 1PX 0.06562 -0.05634 -0.00080 -0.00074 0.00036 21 1PY -0.13544 -0.07492 0.00075 0.00016 0.00070 22 1PZ -0.03143 0.02729 -0.00008 0.00107 0.00105 23 8 C 1S -0.11008 0.05279 0.00039 0.00039 -0.00040 24 1PX 0.10462 -0.04251 -0.00055 -0.00100 -0.00022 25 1PY -0.00929 -0.06869 0.00024 -0.00008 -0.00009 26 1PZ -0.05257 0.02219 0.00129 0.00040 -0.00031 27 9 H 1S 0.09741 0.08820 0.00019 -0.00038 -0.00107 28 10 C 1S -0.27162 0.00649 0.00042 0.00034 0.00010 29 1PX -0.31710 0.09452 -0.00005 -0.00001 -0.00018 30 1PY -0.04123 0.02373 0.00024 0.00020 0.00008 31 1PZ 0.16099 -0.04820 -0.00025 -0.00046 0.00007 32 11 C 1S -0.06589 0.06533 0.00019 0.00035 -0.00022 33 1PX 0.23156 -0.08298 -0.00006 -0.00026 0.00040 34 1PY 0.09706 0.01097 -0.00031 -0.00036 -0.00001 35 1PZ -0.11679 0.04227 -0.00020 0.00002 -0.00022 36 12 H 1S 0.05425 0.02039 -0.00025 0.00008 0.00037 37 13 H 1S 0.48266 -0.08780 -0.00028 -0.00030 0.00004 38 14 H 1S -0.06654 0.01775 -0.00022 -0.00016 -0.00007 39 15 O 1S -0.00088 -0.00093 -0.06122 -0.00508 0.05251 40 1PX 0.00045 0.00546 -0.02393 -0.02909 -0.06414 41 1PY 0.00085 -0.00381 0.21589 0.02949 -0.13564 42 1PZ 0.00090 0.00723 0.05365 -0.04855 0.02833 43 16 O 1S 0.00029 0.00079 -0.06246 -0.00405 0.04777 44 1PX -0.00027 0.00576 -0.19140 -0.04698 0.10276 45 1PY -0.00083 -0.00426 0.05407 0.02714 0.06272 46 1PZ -0.00098 0.00921 0.11657 -0.06751 -0.05690 47 17 S 1S 0.00193 0.00282 0.11294 0.00561 -0.07604 48 1PX 0.00204 -0.00959 -0.01146 0.01432 0.04413 49 1PY 0.00180 0.00689 0.00953 -0.00537 -0.05969 50 1PZ 0.00114 -0.00808 -0.00558 0.03864 -0.01708 51 1D 0 -0.00184 -0.00038 -0.23712 0.64356 0.67814 52 1D+1 -0.00426 0.01190 0.20058 -0.37851 0.48736 53 1D-1 -0.00349 -0.01586 -0.33990 0.44415 -0.48317 54 1D+2 -0.00154 0.00144 0.03710 -0.12862 0.08246 55 1D-2 -0.00130 -0.00415 0.81377 0.46291 -0.04814 56 18 H 1S -0.09816 0.16196 -0.00250 -0.00301 -0.00073 57 19 H 1S -0.23158 -0.52596 0.00039 -0.00584 0.00165 56 57 V V Eigenvalues -- 0.29985 0.33106 1 1 C 1S -0.00290 0.00138 2 1PX -0.00340 -0.00028 3 1PY -0.01376 0.00132 4 1PZ 0.00653 -0.00044 5 2 C 1S 0.00330 0.00056 6 1PX -0.00088 0.00042 7 1PY -0.00166 0.00062 8 1PZ 0.00375 -0.00009 9 3 C 1S 0.00030 0.00057 10 1PX 0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00143 0.00105 13 4 C 1S 0.01044 0.00992 14 1PX -0.01693 -0.01438 15 1PY -0.00527 -0.00402 16 1PZ -0.01611 -0.01949 17 5 H 1S 0.00011 -0.00003 18 6 H 1S 0.00063 -0.00133 19 7 C 1S -0.00032 0.00008 20 1PX 0.00061 -0.00010 21 1PY -0.00030 -0.00008 22 1PZ -0.00129 -0.00007 23 8 C 1S -0.00068 -0.00004 24 1PX 0.00039 -0.00034 25 1PY 0.00011 -0.00012 26 1PZ -0.00017 0.00010 27 9 H 1S -0.00146 0.00099 28 10 C 1S -0.00006 0.00005 29 1PX -0.00015 -0.00010 30 1PY 0.00007 0.00010 31 1PZ 0.00026 -0.00009 32 11 C 1S -0.00024 0.00002 33 1PX 0.00013 -0.00001 34 1PY 0.00028 0.00003 35 1PZ -0.00004 -0.00005 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S 0.00013 0.00000 39 15 O 1S 0.01083 0.08303 40 1PX -0.06221 -0.13171 41 1PY -0.00952 -0.15490 42 1PZ -0.12552 0.01931 43 16 O 1S 0.01614 -0.10329 44 1PX 0.09204 -0.18479 45 1PY -0.01582 -0.14393 46 1PZ 0.11259 0.05087 47 17 S 1S -0.02174 0.01277 48 1PX 0.01507 -0.15753 49 1PY -0.00402 -0.14635 50 1PZ -0.00787 0.03564 51 1D 0 -0.05305 0.05518 52 1D+1 0.62859 -0.35442 53 1D-1 0.63319 -0.14051 54 1D+2 0.38503 0.82855 55 1D-2 0.09794 -0.00134 56 18 H 1S -0.00114 0.00090 57 19 H 1S -0.00592 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX -0.06685 1.08293 3 1PY -0.01290 -0.04000 1.17441 4 1PZ -0.00978 0.03890 0.00715 1.15749 5 2 C 1S 0.31393 0.46208 0.16263 -0.15336 1.08877 6 1PX -0.45802 -0.32952 -0.25844 0.43635 0.01595 7 1PY -0.14880 -0.23889 0.05927 0.02544 0.00353 8 1PZ 0.11806 0.51917 -0.02922 0.54214 0.01261 9 3 C 1S -0.01347 -0.01635 -0.02584 -0.00013 0.28288 10 1PX 0.00571 -0.00249 -0.00265 -0.01905 -0.08584 11 1PY 0.01774 0.03188 0.03149 -0.00558 -0.46573 12 1PZ -0.00492 -0.02559 0.00480 -0.04577 0.06586 13 4 C 1S -0.02337 0.01418 -0.02088 0.01116 -0.01042 14 1PX 0.03054 -0.09527 0.04447 -0.13511 -0.00586 15 1PY 0.01839 -0.03108 0.01605 -0.05906 0.02078 16 1PZ 0.02291 -0.10866 0.04717 -0.22855 -0.01173 17 5 H 1S -0.01000 -0.01205 -0.00586 -0.00368 -0.01412 18 6 H 1S 0.55015 -0.45213 0.46108 0.47583 -0.00589 19 7 C 1S -0.02083 -0.02583 0.01989 0.00927 0.27351 20 1PX 0.01759 0.01282 0.00320 -0.02528 -0.31515 21 1PY 0.00193 -0.02553 -0.00152 0.01293 0.32547 22 1PZ -0.00611 -0.02983 0.00605 -0.02867 0.17399 23 8 C 1S 0.01972 0.03155 0.01060 -0.00118 -0.00899 24 1PX -0.03068 -0.02783 -0.01933 0.02719 0.01651 25 1PY -0.01139 -0.01581 -0.00365 0.00030 0.01340 26 1PZ 0.00673 0.05163 -0.00580 0.05052 -0.00838 27 9 H 1S 0.00842 -0.00565 0.00552 0.00088 0.05114 28 10 C 1S 0.00416 0.00683 0.00385 -0.00304 -0.02467 29 1PX -0.00139 0.00450 -0.00327 0.01422 0.00947 30 1PY 0.00036 -0.00266 -0.00126 0.00056 0.01254 31 1PZ 0.00105 0.01217 -0.00159 0.02277 -0.01308 32 11 C 1S 0.02298 0.02793 0.00287 -0.00743 -0.00141 33 1PX -0.01817 -0.07584 0.01100 -0.06905 0.01417 34 1PY -0.00853 -0.01304 -0.00093 0.00331 -0.00457 35 1PZ 0.03590 -0.06661 0.03841 -0.15992 -0.00983 36 12 H 1S -0.00775 -0.01133 -0.00586 0.00075 0.04041 37 13 H 1S 0.00514 0.00773 0.00118 0.00003 0.00660 38 14 H 1S -0.00759 -0.01229 -0.00105 0.00396 0.05056 39 15 O 1S 0.00576 -0.01832 0.00155 -0.03308 -0.00248 40 1PX -0.01794 0.01107 -0.00048 0.01859 -0.01263 41 1PY 0.01489 -0.02992 0.02559 -0.04544 0.00503 42 1PZ -0.03513 0.03468 -0.02292 0.00744 -0.00824 43 16 O 1S -0.00025 0.00370 0.00189 -0.00687 0.00483 44 1PX -0.02979 0.05043 -0.02363 0.05408 0.01053 45 1PY 0.02015 -0.02669 0.00499 -0.06213 0.00287 46 1PZ -0.05170 0.06759 -0.04611 0.08029 -0.00466 47 17 S 1S 0.00960 -0.04394 0.02678 -0.07123 -0.00579 48 1PX 0.06324 -0.09440 0.06352 -0.18022 0.01287 49 1PY -0.04581 0.09154 -0.02129 0.14913 0.00187 50 1PZ 0.09591 -0.17292 0.09977 -0.21158 0.00516 51 1D 0 -0.00086 -0.00664 0.00880 0.01041 -0.00470 52 1D+1 0.02115 -0.03372 0.02325 -0.04183 -0.00050 53 1D-1 -0.01115 0.01282 -0.00346 0.00930 -0.00156 54 1D+2 0.00797 -0.01002 0.01662 -0.02836 0.00373 55 1D-2 -0.01161 0.02495 -0.01051 0.04108 0.00160 56 18 H 1S 0.00304 0.00264 0.01361 0.00392 -0.01517 57 19 H 1S 0.54952 -0.16699 -0.79247 -0.00510 -0.00500 6 7 8 9 10 6 1PX 0.90552 7 1PY 0.00242 0.92935 8 1PZ -0.04193 0.00571 0.87193 9 3 C 1S 0.10782 0.46477 -0.02160 1.08698 10 1PX 0.12078 -0.13871 0.12725 0.01383 0.99503 11 1PY -0.15457 -0.61295 0.04370 -0.01133 0.00745 12 1PZ 0.14057 0.09131 0.34309 0.01259 0.04874 13 4 C 1S -0.00722 -0.01085 -0.01441 0.31523 -0.34713 14 1PX 0.02441 -0.02209 0.04409 0.35070 -0.04613 15 1PY 0.02996 0.01627 0.01849 -0.35366 0.40478 16 1PZ 0.02956 -0.01709 0.05234 -0.11074 0.36959 17 5 H 1S -0.01811 0.00345 0.01276 0.04010 -0.01192 18 6 H 1S 0.02336 0.01160 0.04285 -0.01459 -0.00767 19 7 C 1S 0.31105 -0.30230 -0.17763 -0.01164 0.00045 20 1PX -0.19615 0.32292 0.29124 0.01340 0.00787 21 1PY 0.32884 -0.22851 -0.18933 -0.02417 0.01457 22 1PZ 0.27167 -0.17250 0.19605 -0.00885 0.00882 23 8 C 1S -0.00540 -0.00964 -0.00362 0.27547 0.39480 24 1PX 0.00432 0.02284 0.00171 -0.40863 -0.40585 25 1PY -0.00731 0.01665 0.00877 -0.14118 -0.17559 26 1PZ -0.01057 -0.00921 -0.01206 0.22374 0.37791 27 9 H 1S 0.01684 0.06802 0.00625 -0.01222 0.01809 28 10 C 1S -0.01573 -0.00077 0.00936 -0.00228 -0.00303 29 1PX -0.02149 0.00266 -0.05818 0.01680 0.00760 30 1PY 0.01530 -0.02150 -0.00840 -0.00538 -0.01115 31 1PZ -0.05545 -0.00701 -0.10294 -0.01017 -0.02695 32 11 C 1S -0.00013 0.00147 0.00280 -0.02494 -0.01486 33 1PX 0.01926 -0.02117 0.01188 0.00198 -0.03112 34 1PY 0.00604 0.00802 -0.00270 -0.01672 -0.02138 35 1PZ 0.01978 0.00462 0.04189 -0.01083 -0.04747 36 12 H 1S 0.01216 0.05804 -0.00042 -0.01692 -0.02679 37 13 H 1S 0.00547 -0.00031 -0.00452 0.05014 0.06147 38 14 H 1S 0.04831 -0.04608 -0.02877 0.00585 0.00546 39 15 O 1S 0.00522 -0.00200 0.00706 -0.00130 0.03018 40 1PX 0.04640 -0.00576 0.08108 -0.00838 0.01023 41 1PY 0.00821 -0.00238 0.02251 0.00748 0.00632 42 1PZ 0.06188 -0.01370 0.12218 -0.00100 0.02388 43 16 O 1S -0.00961 0.00105 -0.00945 0.00018 -0.00233 44 1PX -0.00834 -0.00161 0.00385 0.00153 -0.02393 45 1PY -0.01429 0.00034 -0.02322 -0.00202 0.02955 46 1PZ 0.04995 -0.01088 0.09533 0.00028 -0.02534 47 17 S 1S 0.04056 -0.00689 0.08083 -0.00045 0.00495 48 1PX -0.03054 0.00567 -0.03294 -0.00314 0.03336 49 1PY -0.00686 0.00481 -0.01007 0.00534 -0.06317 50 1PZ -0.05125 0.01121 -0.09939 -0.00280 0.04861 51 1D 0 0.01819 -0.00205 0.02830 0.00031 0.00072 52 1D+1 -0.00942 0.00227 -0.01618 -0.00027 0.00906 53 1D-1 0.01665 -0.00355 0.03197 -0.00044 0.01136 54 1D+2 -0.00754 0.00022 -0.00270 -0.00299 0.01282 55 1D-2 -0.00638 0.00176 -0.01127 -0.00293 -0.00679 56 18 H 1S -0.01394 -0.01750 -0.02005 -0.01392 0.01194 57 19 H 1S 0.01297 -0.01676 0.00697 0.05045 -0.01590 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00802 1.08216 13 4 C 1S 0.33924 0.10126 1.13749 14 1PX 0.37972 0.46179 -0.02483 0.96654 15 1PY -0.22676 -0.01868 0.04820 0.02253 1.06766 16 1PZ -0.07653 0.56403 0.03905 -0.13253 -0.06523 17 5 H 1S -0.05780 0.00999 -0.00654 -0.00778 0.00674 18 6 H 1S 0.01759 -0.02793 0.00272 -0.01558 -0.01664 19 7 C 1S 0.01700 -0.00377 0.02066 0.02437 -0.02180 20 1PX -0.02287 0.01263 -0.02295 -0.00967 0.02819 21 1PY 0.03140 -0.01388 0.02401 0.02883 -0.02097 22 1PZ 0.01560 0.01900 0.00721 0.04585 0.00135 23 8 C 1S 0.11913 -0.22019 -0.01892 -0.02095 -0.00712 24 1PX -0.16332 0.40135 0.00665 0.02552 -0.00384 25 1PY 0.03799 0.09706 -0.01132 0.00897 -0.00566 26 1PZ 0.08631 0.13230 -0.01187 0.01917 0.01952 27 9 H 1S -0.00817 -0.01444 0.55478 0.11447 0.77340 28 10 C 1S -0.00119 0.00454 0.02354 0.02281 -0.01521 29 1PX 0.01448 -0.03158 -0.01660 -0.06897 -0.00301 30 1PY 0.00448 0.00796 0.02232 0.02364 -0.01584 31 1PZ -0.01132 -0.03188 0.02479 -0.08820 -0.04644 32 11 C 1S 0.00873 0.00858 0.00401 0.00488 -0.00632 33 1PX -0.00781 -0.05156 0.00214 -0.01448 -0.00584 34 1PY -0.00798 0.01307 0.00039 0.00185 -0.00328 35 1PZ 0.01090 -0.10882 0.00804 -0.02809 -0.01557 36 12 H 1S 0.00001 0.01404 -0.01189 -0.00805 0.01020 37 13 H 1S 0.01787 -0.03537 -0.00659 -0.00744 0.00555 38 14 H 1S -0.00079 -0.00375 0.00550 0.00661 -0.00398 39 15 O 1S 0.00657 0.05917 -0.00929 -0.02941 -0.01447 40 1PX 0.00013 0.02288 0.03923 -0.11965 -0.05401 41 1PY 0.00744 0.02028 0.02070 -0.06993 -0.01279 42 1PZ 0.00517 0.04779 0.02594 -0.15459 -0.06277 43 16 O 1S -0.00203 -0.00450 0.00165 0.00293 0.00131 44 1PX -0.00525 -0.04483 0.00517 0.00609 0.00185 45 1PY -0.00093 0.05040 -0.00991 0.00811 0.00193 46 1PZ -0.00128 -0.04865 0.00803 -0.04003 -0.01699 47 17 S 1S 0.00349 0.01328 0.01086 -0.05896 -0.02214 48 1PX -0.00256 0.05998 -0.00328 0.00490 0.00303 49 1PY -0.00589 -0.10720 0.02829 -0.01472 -0.00231 50 1PZ 0.00813 0.09286 -0.02219 0.06376 0.02526 51 1D 0 0.00236 0.00236 0.00167 -0.02177 -0.01060 52 1D+1 0.00258 0.01887 -0.00390 0.00339 0.00064 53 1D-1 0.00197 0.01968 -0.00315 -0.01661 -0.00766 54 1D+2 -0.00141 0.01960 -0.00206 -0.00993 -0.00414 55 1D-2 -0.00462 -0.01795 0.00208 0.01252 0.00753 56 18 H 1S -0.02411 -0.00599 0.55932 -0.61348 -0.16712 57 19 H 1S -0.06756 0.00889 0.00983 -0.01074 -0.00590 16 17 18 19 20 16 1PZ 0.91759 17 5 H 1S -0.00233 0.83942 18 6 H 1S -0.01261 0.00380 0.82144 19 7 C 1S 0.00126 0.56826 0.04982 1.11340 20 1PX 0.02127 -0.16794 -0.05528 -0.02415 1.01334 21 1PY 0.00348 -0.77530 0.04034 -0.06220 0.01871 22 1PZ 0.04759 0.08108 0.00937 0.00725 0.03326 23 8 C 1S 0.01320 0.00865 0.00436 -0.02110 -0.00154 24 1PX 0.00920 -0.00228 -0.00361 0.00477 -0.07419 25 1PY -0.00502 -0.00356 -0.00290 0.01341 0.00324 26 1PZ 0.04313 0.00045 0.00742 -0.00128 -0.10635 27 9 H 1S -0.22010 0.00930 -0.00043 -0.00819 0.00885 28 10 C 1S -0.00742 0.04762 -0.00204 0.00140 -0.00531 29 1PX -0.07025 -0.01753 0.00702 0.00897 0.00501 30 1PY -0.00560 -0.07092 0.00241 0.00441 0.02326 31 1PZ -0.15379 0.00732 0.01097 -0.00269 -0.02074 32 11 C 1S -0.00155 -0.01507 -0.00611 0.31378 0.42426 33 1PX -0.01730 0.01200 0.00174 -0.43524 -0.26103 34 1PY -0.00087 -0.00208 0.00146 -0.14388 -0.19432 35 1PZ -0.03700 -0.00473 -0.01836 0.21743 0.57345 36 12 H 1S -0.00325 0.01116 -0.00294 0.00789 -0.00001 37 13 H 1S 0.00347 -0.01187 0.00082 0.03949 0.04685 38 14 H 1S 0.00052 -0.01474 0.01036 -0.02009 -0.01659 39 15 O 1S -0.04738 -0.00045 -0.00353 0.00119 0.00261 40 1PX -0.16394 -0.00116 -0.01256 0.00200 0.00062 41 1PY -0.08640 -0.00015 0.00383 0.00037 0.00217 42 1PZ -0.20567 -0.00226 -0.03781 -0.00026 -0.00100 43 16 O 1S 0.00812 0.00014 0.00002 -0.00035 0.00004 44 1PX 0.01958 -0.00025 -0.00955 -0.00348 -0.00511 45 1PY 0.00765 0.00007 -0.00262 0.00086 0.00448 46 1PZ -0.05007 -0.00146 -0.02629 -0.00401 -0.00503 47 17 S 1S -0.08661 -0.00060 0.00039 0.00229 0.00203 48 1PX 0.00874 0.00107 0.00782 0.00417 0.00794 49 1PY -0.00499 0.00017 0.00672 -0.00259 -0.00871 50 1PZ 0.05770 0.00150 0.06626 0.00741 0.01209 51 1D 0 -0.03032 -0.00021 0.00873 0.00096 -0.00094 52 1D+1 -0.00280 0.00025 0.01162 0.00131 0.00230 53 1D-1 -0.03184 -0.00053 -0.00952 0.00013 0.00011 54 1D+2 -0.01049 0.00000 0.00066 0.00031 0.00153 55 1D-2 0.02398 0.00017 0.00094 -0.00067 -0.00222 56 18 H 1S 0.49683 -0.00247 0.04286 0.00351 -0.00319 57 19 H 1S -0.00547 0.01838 0.01838 -0.01888 0.01330 21 22 23 24 25 21 1PY 1.07768 22 1PZ -0.01061 1.05533 23 8 C 1S -0.01509 0.00093 1.10996 24 1PX 0.00829 -0.10980 0.00839 0.96136 25 1PY 0.00655 -0.00248 0.06828 0.01265 1.05514 26 1PZ -0.00238 -0.23133 -0.00671 -0.00562 -0.00502 27 9 H 1S -0.01159 -0.00471 -0.01832 0.01957 0.00815 28 10 C 1S -0.01281 0.00326 0.31372 0.31876 -0.35383 29 1PX -0.00469 -0.01956 -0.33566 -0.03072 0.32927 30 1PY 0.01955 -0.01122 0.33886 0.32720 -0.22886 31 1PZ 0.00473 -0.02229 0.17332 0.46876 -0.16647 32 11 C 1S 0.16763 -0.21144 0.00214 0.00123 0.01137 33 1PX -0.19680 0.57212 0.00681 0.01051 0.00984 34 1PY 0.04919 0.09307 -0.00439 -0.01576 0.01811 35 1PZ 0.09483 0.59771 -0.00044 0.00691 -0.00654 36 12 H 1S 0.00269 -0.00024 0.56936 0.14334 0.78276 37 13 H 1S 0.01825 -0.02255 -0.01779 -0.00424 0.01425 38 14 H 1S -0.00986 0.00834 0.03964 0.03434 -0.03879 39 15 O 1S 0.00172 0.00891 0.00088 0.00226 -0.00061 40 1PX 0.00323 0.00796 0.00587 0.00890 -0.00275 41 1PY 0.00000 0.00523 -0.00018 0.00363 0.00030 42 1PZ 0.00172 -0.00124 0.00503 0.01359 -0.00153 43 16 O 1S -0.00055 -0.00143 0.00037 -0.00119 -0.00015 44 1PX -0.00368 -0.02050 0.00054 -0.00364 -0.00003 45 1PY 0.00091 0.01110 0.00028 0.00055 -0.00028 46 1PZ -0.00267 -0.01916 0.00136 0.00592 -0.00022 47 17 S 1S 0.00337 0.01258 0.00225 0.00700 -0.00106 48 1PX 0.00356 0.02631 0.00210 -0.00215 -0.00129 49 1PY -0.00360 -0.02655 -0.00003 -0.00341 0.00033 50 1PZ 0.00525 0.04273 -0.00212 -0.00706 0.00002 51 1D 0 0.00086 0.00064 0.00044 0.00315 -0.00006 52 1D+1 0.00100 0.00761 -0.00038 0.00044 0.00013 53 1D-1 0.00057 0.00111 0.00065 0.00301 -0.00029 54 1D+2 0.00008 0.00323 0.00112 0.00079 -0.00046 55 1D-2 -0.00091 -0.00688 0.00042 -0.00276 -0.00022 56 18 H 1S 0.00443 0.00124 0.05164 -0.06511 -0.01258 57 19 H 1S -0.01601 -0.00694 -0.00591 0.00926 0.00446 26 27 28 29 30 26 1PZ 0.94335 27 9 H 1S -0.00379 0.85223 28 10 C 1S -0.16203 0.00406 1.10554 29 1PX 0.46647 -0.00404 0.06157 1.06683 30 1PY -0.16843 0.00159 0.01328 0.01784 0.98728 31 1PZ 0.64886 0.00334 -0.03206 -0.00196 -0.01008 32 11 C 1S -0.00038 -0.00145 0.26755 -0.10446 -0.46474 33 1PX 0.01116 -0.00085 0.08666 0.11435 -0.14723 34 1PY 0.00797 0.00102 0.46770 -0.14785 -0.63398 35 1PZ 0.02950 -0.00537 -0.04185 0.12908 0.06942 36 12 H 1S -0.07455 0.01977 -0.01842 0.01466 -0.01097 37 13 H 1S 0.00139 -0.00373 0.57190 0.68598 0.20674 38 14 H 1S -0.01774 -0.00081 -0.01998 0.00604 0.02577 39 15 O 1S 0.00890 0.00146 0.00019 -0.01034 0.00044 40 1PX 0.03816 0.00822 -0.00069 -0.00620 -0.00024 41 1PY 0.00693 0.00553 0.00040 -0.00355 0.00040 42 1PZ 0.04358 0.00530 -0.00038 -0.00665 -0.00010 43 16 O 1S -0.00110 0.00079 0.00000 0.00053 -0.00016 44 1PX -0.00592 -0.00047 0.00010 0.01046 -0.00068 45 1PY 0.00289 -0.00377 -0.00008 -0.01072 0.00008 46 1PZ 0.01556 -0.00341 -0.00018 0.01218 -0.00050 47 17 S 1S 0.02185 0.00534 -0.00020 -0.00348 0.00038 48 1PX 0.00409 0.00481 -0.00012 -0.01494 0.00020 49 1PY -0.00860 0.01380 0.00004 0.02065 -0.00067 50 1PZ -0.01966 0.00758 0.00052 -0.02220 0.00116 51 1D 0 0.00749 -0.00337 -0.00007 0.00025 0.00009 52 1D+1 -0.00042 0.00051 0.00014 -0.00416 0.00026 53 1D-1 0.00860 -0.00066 -0.00002 -0.00334 0.00008 54 1D+2 0.00542 -0.00228 -0.00009 -0.00374 -0.00015 55 1D-2 -0.00396 0.00414 -0.00021 0.00368 -0.00037 56 18 H 1S 0.02044 -0.00801 -0.00793 0.00977 -0.00750 57 19 H 1S -0.00346 0.00397 -0.00131 0.00104 -0.00156 31 32 33 34 35 31 1PZ 1.06147 32 11 C 1S 0.05167 1.10838 33 1PX 0.12790 0.05070 0.99902 34 1PY 0.07204 -0.03947 -0.03975 1.00227 35 1PZ 0.30395 -0.02648 -0.03619 0.02006 0.94548 36 12 H 1S -0.00790 0.04822 0.01133 0.07231 -0.00686 37 13 H 1S -0.34802 -0.01802 -0.00067 -0.01972 0.00087 38 14 H 1S -0.00273 0.57050 0.54116 -0.52108 -0.27340 39 15 O 1S -0.02028 -0.00009 -0.00257 -0.00012 -0.00552 40 1PX -0.01406 -0.00037 -0.01818 -0.00036 -0.03656 41 1PY -0.00630 0.00026 -0.00491 0.00005 -0.00944 42 1PZ -0.01521 0.00057 -0.02757 -0.00034 -0.05295 43 16 O 1S 0.00093 0.00016 0.00104 -0.00007 0.00288 44 1PX 0.02034 0.00071 0.00034 -0.00026 0.00360 45 1PY -0.02150 -0.00003 0.00191 -0.00010 0.00388 46 1PZ 0.02308 0.00075 -0.01867 -0.00021 -0.03481 47 17 S 1S -0.00739 0.00022 -0.01709 -0.00018 -0.03402 48 1PX -0.03001 -0.00004 0.00158 -0.00027 0.00339 49 1PY 0.04101 0.00011 0.00443 0.00017 0.00991 50 1PZ -0.04180 -0.00124 0.02134 0.00013 0.03762 51 1D 0 0.00036 -0.00010 -0.00555 0.00007 -0.01159 52 1D+1 -0.00770 -0.00015 0.00250 0.00011 0.00442 53 1D-1 -0.00693 0.00011 -0.00667 -0.00008 -0.01312 54 1D+2 -0.00787 0.00008 -0.00110 -0.00011 -0.00150 55 1D-2 0.00664 -0.00009 0.00302 -0.00011 0.00629 56 18 H 1S -0.00518 -0.00227 0.00461 -0.00289 0.00942 57 19 H 1S -0.00063 0.00472 -0.00719 0.00015 -0.00020 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S -0.01429 0.84552 38 14 H 1S -0.01430 -0.01126 0.85873 39 15 O 1S -0.00051 0.00020 0.00041 1.88482 40 1PX 0.00018 0.00140 0.00061 0.08252 1.62238 41 1PY -0.00042 -0.00012 0.00003 0.21817 -0.14135 42 1PZ -0.00091 0.00113 -0.00014 -0.01624 -0.05341 43 16 O 1S 0.00015 0.00011 -0.00019 0.04256 0.06755 44 1PX 0.00049 0.00014 -0.00114 0.06487 0.06172 45 1PY -0.00002 0.00020 0.00021 -0.07692 0.26406 46 1PZ 0.00001 0.00037 -0.00103 -0.05428 -0.08072 47 17 S 1S -0.00058 0.00056 0.00057 0.05192 -0.13723 48 1PX -0.00020 0.00063 0.00078 0.10929 0.39218 49 1PY 0.00096 -0.00021 -0.00089 0.32588 -0.41351 50 1PZ -0.00094 -0.00068 0.00189 0.03462 -0.00049 51 1D 0 -0.00021 0.00006 0.00020 -0.06598 -0.00838 52 1D+1 -0.00020 -0.00016 0.00030 -0.00549 -0.04431 53 1D-1 -0.00035 0.00020 0.00008 -0.01072 -0.01406 54 1D+2 -0.00003 0.00031 -0.00004 -0.05013 0.27388 55 1D-2 0.00038 0.00016 -0.00021 0.09104 0.13272 56 18 H 1S 0.00435 0.01087 0.00041 -0.00457 -0.00091 57 19 H 1S 0.00903 -0.00016 -0.00414 0.00501 -0.00715 41 42 43 44 45 41 1PY 1.50553 42 1PZ 0.01903 1.62599 43 16 O 1S -0.07504 -0.04434 1.87490 44 1PX -0.06682 -0.16114 -0.23087 1.49502 45 1PY 0.10463 -0.05422 -0.09835 -0.12707 1.62543 46 1PZ 0.11901 -0.22071 0.07416 0.02047 0.02700 47 17 S 1S -0.14129 0.03053 0.06716 0.14880 0.13386 48 1PX -0.29714 0.02154 -0.32784 -0.46102 -0.38070 49 1PY -0.57079 -0.04561 -0.10313 -0.25005 0.42830 50 1PZ -0.13825 0.57901 0.11882 0.42695 0.15159 51 1D 0 0.20344 0.00862 -0.05292 -0.12531 0.04258 52 1D+1 0.01424 0.15403 -0.04557 -0.17356 -0.07171 53 1D-1 0.01288 0.23790 -0.02388 -0.13343 0.02736 54 1D+2 0.06456 -0.01047 0.04772 0.03606 0.27648 55 1D-2 -0.35162 -0.05047 0.08511 0.30130 -0.17046 56 18 H 1S 0.01001 0.01230 0.00241 0.01063 -0.00880 57 19 H 1S -0.01420 -0.00058 0.00019 -0.00190 0.00628 46 47 48 49 50 46 1PZ 1.63774 47 17 S 1S -0.00662 1.88051 48 1PX 0.37211 0.14687 0.80203 49 1PY 0.08192 -0.16448 -0.06076 0.82767 50 1PZ 0.46743 -0.15683 -0.03570 0.03410 0.81832 51 1D 0 0.19211 0.09422 0.07389 -0.08244 -0.02217 52 1D+1 -0.16035 0.02708 0.06198 -0.01708 -0.05481 53 1D-1 -0.09067 0.03319 0.02106 0.01225 0.01415 54 1D+2 -0.09571 -0.00505 -0.07129 -0.06764 0.01415 55 1D-2 -0.17836 -0.15348 -0.05435 0.06060 0.07150 56 18 H 1S 0.01089 0.00506 -0.00539 0.03018 -0.01890 57 19 H 1S -0.00005 0.00030 0.00338 -0.01817 0.00546 51 52 53 54 55 51 1D 0 0.07276 52 1D+1 0.00432 0.05373 53 1D-1 0.00920 0.03960 0.04772 54 1D+2 0.00038 -0.01441 0.00166 0.09633 55 1D-2 -0.11013 -0.02987 -0.03322 -0.00365 0.20285 56 18 H 1S 0.00078 -0.00524 -0.00656 -0.00331 0.00362 57 19 H 1S -0.00589 -0.00117 -0.00448 -0.00686 0.00008 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00050 0.82333 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX 0.00000 1.08293 3 1PY 0.00000 0.00000 1.17441 4 1PZ 0.00000 0.00000 0.00000 1.15749 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08877 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90552 7 1PY 0.00000 0.92935 8 1PZ 0.00000 0.00000 0.87193 9 3 C 1S 0.00000 0.00000 0.00000 1.08698 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99503 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00000 1.08216 13 4 C 1S 0.00000 0.00000 1.13749 14 1PX 0.00000 0.00000 0.00000 0.96654 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06766 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.91759 17 5 H 1S 0.00000 0.83942 18 6 H 1S 0.00000 0.00000 0.82144 19 7 C 1S 0.00000 0.00000 0.00000 1.11340 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01334 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.07768 22 1PZ 0.00000 1.05533 23 8 C 1S 0.00000 0.00000 1.10996 24 1PX 0.00000 0.00000 0.00000 0.96136 25 1PY 0.00000 0.00000 0.00000 0.00000 1.05514 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94335 27 9 H 1S 0.00000 0.85223 28 10 C 1S 0.00000 0.00000 1.10554 29 1PX 0.00000 0.00000 0.00000 1.06683 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98728 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.06147 32 11 C 1S 0.00000 1.10838 33 1PX 0.00000 0.00000 0.99902 34 1PY 0.00000 0.00000 0.00000 1.00227 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.94548 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S 0.00000 0.84552 38 14 H 1S 0.00000 0.00000 0.85873 39 15 O 1S 0.00000 0.00000 0.00000 1.88482 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62238 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50553 42 1PZ 0.00000 1.62599 43 16 O 1S 0.00000 0.00000 1.87490 44 1PX 0.00000 0.00000 0.00000 1.49502 45 1PY 0.00000 0.00000 0.00000 0.00000 1.62543 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63774 47 17 S 1S 0.00000 1.88051 48 1PX 0.00000 0.00000 0.80203 49 1PY 0.00000 0.00000 0.00000 0.82767 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.81832 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07276 52 1D+1 0.00000 0.05373 53 1D-1 0.00000 0.00000 0.04772 54 1D+2 0.00000 0.00000 0.00000 0.09633 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20285 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00000 0.82333 Gross orbital populations: 1 1 1 C 1S 1.12854 2 1PX 1.08293 3 1PY 1.17441 4 1PZ 1.15749 5 2 C 1S 1.08877 6 1PX 0.90552 7 1PY 0.92935 8 1PZ 0.87193 9 3 C 1S 1.08698 10 1PX 0.99503 11 1PY 0.97831 12 1PZ 1.08216 13 4 C 1S 1.13749 14 1PX 0.96654 15 1PY 1.06766 16 1PZ 0.91759 17 5 H 1S 0.83942 18 6 H 1S 0.82144 19 7 C 1S 1.11340 20 1PX 1.01334 21 1PY 1.07768 22 1PZ 1.05533 23 8 C 1S 1.10996 24 1PX 0.96136 25 1PY 1.05514 26 1PZ 0.94335 27 9 H 1S 0.85223 28 10 C 1S 1.10554 29 1PX 1.06683 30 1PY 0.98728 31 1PZ 1.06147 32 11 C 1S 1.10838 33 1PX 0.99902 34 1PY 1.00227 35 1PZ 0.94548 36 12 H 1S 0.85668 37 13 H 1S 0.84552 38 14 H 1S 0.85873 39 15 O 1S 1.88482 40 1PX 1.62238 41 1PY 1.50553 42 1PZ 1.62599 43 16 O 1S 1.87490 44 1PX 1.49502 45 1PY 1.62543 46 1PZ 1.63774 47 17 S 1S 1.88051 48 1PX 0.80203 49 1PY 0.82767 50 1PZ 0.81832 51 1D 0 0.07276 52 1D+1 0.05373 53 1D-1 0.04772 54 1D+2 0.09633 55 1D-2 0.20285 56 18 H 1S 0.85241 57 19 H 1S 0.82333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543363 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839421 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821442 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259755 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069813 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852232 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221118 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638720 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823329 Mulliken charges: 1 1 C -0.543363 2 C 0.204439 3 C -0.142478 4 C -0.089284 5 H 0.160579 6 H 0.178558 7 C -0.259755 8 C -0.069813 9 H 0.147768 10 C -0.221118 11 C -0.055145 12 H 0.143322 13 H 0.154480 14 H 0.141271 15 O -0.638720 16 O -0.633084 17 S 1.198079 18 H 0.147593 19 H 0.176671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188134 2 C 0.204439 3 C -0.142478 4 C 0.206076 7 C -0.099177 8 C 0.073509 10 C -0.066638 11 C 0.086127 15 O -0.638720 16 O -0.633084 17 S 1.198079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5584 Z= -0.3823 Tot= 2.8980 N-N= 3.373098729233D+02 E-N=-6.031368935647D+02 KE=-3.430461045934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168763 -0.903603 2 O -1.101660 -1.079757 3 O -1.080597 -0.893147 4 O -1.018435 -1.014076 5 O -0.992418 -1.003333 6 O -0.905666 -0.908849 7 O -0.848881 -0.859789 8 O -0.775879 -0.777235 9 O -0.747664 -0.660341 10 O -0.716784 -0.679467 11 O -0.636841 -0.621375 12 O -0.613519 -0.578989 13 O -0.593744 -0.609629 14 O -0.561403 -0.453602 15 O -0.544897 -0.420569 16 O -0.540176 -0.425859 17 O -0.531505 -0.525533 18 O -0.518632 -0.427147 19 O -0.513101 -0.530796 20 O -0.496810 -0.469564 21 O -0.481657 -0.445796 22 O -0.457789 -0.442626 23 O -0.443678 -0.332495 24 O -0.436200 -0.436581 25 O -0.427632 -0.277601 26 O -0.401397 -0.384088 27 O -0.380393 -0.366208 28 O -0.343887 -0.288614 29 O -0.312840 -0.335634 30 V -0.038800 -0.289087 31 V -0.013141 -0.177879 32 V 0.022817 -0.163340 33 V 0.030644 -0.239093 34 V 0.040722 -0.195845 35 V 0.088671 -0.205781 36 V 0.100912 -0.068967 37 V 0.138655 -0.214492 38 V 0.140127 -0.210255 39 V 0.156076 -0.225793 40 V 0.165502 -0.197083 41 V 0.179605 -0.216203 42 V 0.185524 -0.207824 43 V 0.189877 -0.214380 44 V 0.203165 -0.217385 45 V 0.205708 -0.239002 46 V 0.209857 -0.244531 47 V 0.210896 -0.255933 48 V 0.212379 -0.238404 49 V 0.219712 -0.221991 50 V 0.221240 -0.212571 51 V 0.222698 -0.224477 52 V 0.234474 -0.256056 53 V 0.279208 -0.063794 54 V 0.288613 -0.119634 55 V 0.294504 -0.095710 56 V 0.299850 -0.102744 57 V 0.331058 -0.035805 Total kinetic energy from orbitals=-3.430461045934D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6204790889, -1.054258715,1.1113053192|C,0.5909674966,-0.6092059894,0.6463004696|C, 0.8841430895,0.8144805078,0.5158808087|C,-0.0467220005,1.7593493063,0. 8609279459|H,1.3507001687,-2.612471177,0.2264903769|H,-1.2350853537,-0 .4834037984,1.7996010889|C,1.5735740311,-1.5519405817,0.1165902193|C,2 .1236458192,1.204133854,-0.1471849754|H,0.0562163689,2.8001366098,0.57 67797981|C,3.005701303,0.283810562,-0.6040882973|C,2.7214500287,-1.129 1392636,-0.4644600148|H,2.3153426303,2.2728551217,-0.2500412981|H,3.93 86580531,0.5709639688,-1.0838379041|H,3.4618465758,-1.8339195093,-0.84 33363865|O,-1.4682190336,1.177456371,-0.5379637753|O,-3.2530309803,-0. 6697403449,-0.1463360108|S,-1.9868876733,-0.1798438826,-0.5886693463|H ,-0.8664490262,1.5805396399,1.5471832881|H,-0.8732814085,-2.1067576793 ,1.1298706939||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9 .135e-009|RMSF=1.119e-005|Dipole=1.1067438,0.2252584,-0.1559724|PG=C01 [X(C8H8O2S1)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:10:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\ENDO\TS_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6204790889,-1.054258715,1.1113053192 C,0,0.5909674966,-0.6092059894,0.6463004696 C,0,0.8841430895,0.8144805078,0.5158808087 C,0,-0.0467220005,1.7593493063,0.8609279459 H,0,1.3507001687,-2.612471177,0.2264903769 H,0,-1.2350853537,-0.4834037984,1.7996010889 C,0,1.5735740311,-1.5519405817,0.1165902193 C,0,2.1236458192,1.204133854,-0.1471849754 H,0,0.0562163689,2.8001366098,0.5767797981 C,0,3.005701303,0.283810562,-0.6040882973 C,0,2.7214500287,-1.1291392636,-0.4644600148 H,0,2.3153426303,2.2728551217,-0.2500412981 H,0,3.9386580531,0.5709639688,-1.0838379041 H,0,3.4618465758,-1.8339195093,-0.8433363865 O,0,-1.4682190336,1.177456371,-0.5379637753 O,0,-3.2530309803,-0.6697403449,-0.1463360108 S,0,-1.9868876733,-0.1798438826,-0.5886693463 H,0,-0.8664490262,1.5805396399,1.5471832881 H,0,-0.8732814085,-2.1067576793,1.1298706939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.0775 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2074 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.9934 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.8322 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.6127 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.613 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.494 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5118 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9044 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.158 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4917 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.1105 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 95.8604 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 124.009 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 99.0576 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3439 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.002 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6098 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3785 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6887 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9989 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.1832 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8777 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.939 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8243 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5298 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6458 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.9413 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 107.4981 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.4198 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 158.8449 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.6617 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 1.9264 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2384 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -172.1359 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 173.1814 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.8071 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.518 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.6006 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.456 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.5747 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.3808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -61.8294 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 22.5866 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.8158 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 110.3672 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.2167 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.6926 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.9468 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.0996 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 6.5397 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 56.6473 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) -179.4727 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.1528 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 178.8972 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.9853 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.0647 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.1704 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.9451 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.4963 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.3882 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.2775 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.7706 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.6115 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.3405 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) 104.2694 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) 76.2813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620479 -1.054259 1.111305 2 6 0 0.590967 -0.609206 0.646300 3 6 0 0.884143 0.814481 0.515881 4 6 0 -0.046722 1.759349 0.860928 5 1 0 1.350700 -2.612471 0.226490 6 1 0 -1.235085 -0.483404 1.799601 7 6 0 1.573574 -1.551941 0.116590 8 6 0 2.123646 1.204134 -0.147185 9 1 0 0.056216 2.800137 0.576780 10 6 0 3.005701 0.283811 -0.604088 11 6 0 2.721450 -1.129139 -0.464460 12 1 0 2.315343 2.272855 -0.250041 13 1 0 3.938658 0.570964 -1.083838 14 1 0 3.461847 -1.833920 -0.843336 15 8 0 -1.468219 1.177456 -0.537964 16 8 0 -3.253031 -0.669740 -0.146336 17 16 0 -1.986888 -0.179844 -0.588669 18 1 0 -0.866449 1.580540 1.547183 19 1 0 -0.873281 -2.106758 1.129871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371825 0.000000 3 C 2.471964 1.459399 0.000000 4 C 2.882408 2.462269 1.370527 0.000000 5 H 2.663920 2.183233 3.470651 4.633370 0.000000 6 H 1.085066 2.163423 2.797065 2.706152 3.700526 7 C 2.459881 1.461115 2.496937 3.760856 1.089255 8 C 3.770193 2.503382 1.458716 2.456634 3.911975 9 H 3.949683 3.451725 2.152209 1.083778 5.576263 10 C 4.228734 2.862148 2.457021 3.693342 3.437635 11 C 3.695556 2.458267 2.848583 4.214593 2.134629 12 H 4.641336 3.476086 2.182161 2.660318 5.002402 13 H 5.314672 3.948824 3.456655 4.591038 4.306825 14 H 4.592807 3.458452 3.937772 5.303409 2.491508 15 O 2.901604 2.972355 2.603065 2.077535 4.784793 16 O 2.942762 3.925336 4.444958 4.146743 5.010743 17 S 2.349806 2.890474 3.232883 3.102587 4.209709 18 H 2.681912 2.780403 2.171406 1.083915 4.923548 19 H 1.082593 2.149541 3.463980 3.962615 2.453148 6 7 8 9 10 6 H 0.000000 7 C 3.444251 0.000000 8 C 4.233064 2.822783 0.000000 9 H 3.734219 4.631925 2.710279 0.000000 10 C 4.934634 2.437283 1.354170 4.052876 0.000000 11 C 4.604033 1.354252 2.429444 4.860747 1.448006 12 H 4.939994 3.913272 1.090638 2.462785 2.135004 13 H 6.016106 3.397260 2.138339 4.774957 1.087670 14 H 5.556094 2.136947 3.391928 5.923641 2.179470 15 O 2.876981 4.138907 3.613158 2.489909 4.562777 16 O 2.809537 4.913606 5.693861 4.849130 6.347482 17 S 2.522140 3.880326 4.359678 3.796423 5.014096 18 H 2.111746 4.220514 3.457345 1.811191 4.615520 19 H 1.792964 2.705857 4.644830 5.024688 4.875237 11 12 13 14 15 11 C 0.000000 12 H 3.432851 0.000000 13 H 2.180728 2.495356 0.000000 14 H 1.090160 4.304889 2.463464 0.000000 15 O 4.783212 3.949448 5.468101 5.785083 0.000000 16 O 6.000556 6.298921 7.357897 6.850599 2.598281 17 S 4.804689 4.963828 5.993413 5.699958 1.453909 18 H 4.925656 3.719290 5.570509 6.008932 2.207361 19 H 4.052126 5.590393 5.935104 4.770883 3.731177 16 17 18 19 16 O 0.000000 17 S 1.427857 0.000000 18 H 3.691550 2.986001 0.000000 19 H 3.058910 2.811849 3.710843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.631256 -1.044830 1.105741 2 6 0 0.584800 -0.606613 0.646309 3 6 0 0.885330 0.815355 0.513892 4 6 0 -0.043005 1.765427 0.851386 5 1 0 1.337481 -2.614462 0.235798 6 1 0 -1.246978 -0.469356 1.789176 7 6 0 1.565904 -1.555265 0.124435 8 6 0 2.130275 1.197534 -0.143302 9 1 0 0.066354 2.804991 0.565166 10 6 0 3.010533 0.271947 -0.592983 11 6 0 2.718927 -1.139302 -0.451335 12 1 0 2.327520 2.265084 -0.247815 13 1 0 3.947451 0.553525 -1.068298 14 1 0 3.458105 -1.848489 -0.824321 15 8 0 -1.459466 1.186561 -0.553856 16 8 0 -3.255009 -0.651301 -0.167403 17 16 0 -1.984174 -0.168437 -0.603976 18 1 0 -0.867329 1.592195 1.533553 19 1 0 -0.889064 -2.096090 1.125585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111862 0.6907875 0.5919055 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.192900018498 -1.974442299824 2.089548334068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.105112337169 -1.146332194307 1.221346132113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.673031169647 1.540797338142 0.971114694412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.081267855759 3.336172594522 1.608886013747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.527473642532 -4.940617066584 0.445593931832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.356446718646 -0.886955015325 3.381053401893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.959129154026 -2.939025483257 0.235148664062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 4.025636099307 2.263011403941 -0.270802328227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.125390087021 5.300663891285 1.068008177687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.689082807880 0.513905963298 -1.120574964803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.138026755804 -2.152968242548 -0.852900461679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.398375872864 4.280389138102 -0.468301872551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459600833926 1.046010266271 -2.018789946695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.534871176869 -3.493138194031 -1.557741277034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.757990617872 2.242276064663 -1.046636851793 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -6.151076223544 -1.230780830097 -0.316345774560 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -3.749545613211 -0.318300310606 -1.141350052778 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 -1.639015017199 3.008812298435 2.897995014231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.680088032120 -3.961036704785 2.127047923748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3098729233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\ENDO\TS_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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. SCF Done: E(RPM6) = -0.372776290078E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 1 1 C 1S 0.09233 0.17708 -0.02955 -0.29950 -0.30796 2 1PX -0.01507 0.09342 -0.01922 -0.07318 -0.10424 3 1PY 0.02788 0.04499 0.00922 -0.06398 0.01426 4 1PZ -0.02717 -0.03524 0.00462 0.01836 0.03990 5 2 C 1S 0.06738 0.38685 -0.10631 -0.27092 -0.31986 6 1PX -0.02932 0.04236 -0.05032 0.15111 0.04392 7 1PY 0.00786 0.04435 0.00582 -0.07189 0.19086 8 1PZ -0.00164 -0.03434 0.01766 -0.06427 -0.00616 9 3 C 1S 0.04696 0.38658 -0.09409 -0.29626 0.27740 10 1PX -0.02073 0.01402 -0.05366 0.17129 0.05058 11 1PY -0.01159 -0.05880 0.02787 -0.02850 0.20613 12 1PZ 0.00198 -0.02346 0.01598 -0.07354 -0.03550 13 4 C 1S 0.03898 0.20249 0.00401 -0.35202 0.29777 14 1PX -0.00705 0.05691 -0.03673 -0.04907 0.08985 15 1PY -0.02374 -0.08026 0.00050 0.08844 -0.01649 16 1PZ -0.00396 -0.02789 -0.00588 0.00476 -0.03660 17 5 H 1S 0.00776 0.09558 -0.04695 0.04020 -0.16974 18 6 H 1S 0.05513 0.06381 -0.00568 -0.13606 -0.09489 19 7 C 1S 0.02040 0.31346 -0.15245 0.15304 -0.36896 20 1PX -0.01009 0.00933 -0.02576 0.16206 0.04618 21 1PY 0.00876 0.11231 -0.04618 0.01503 -0.01340 22 1PZ 0.00327 -0.00475 0.01080 -0.07970 -0.02226 23 8 C 1S 0.01232 0.31326 -0.14651 0.12572 0.39195 24 1PX -0.00713 -0.03502 -0.00815 0.14050 -0.02505 25 1PY -0.00486 -0.10195 0.05339 -0.09069 0.00507 26 1PZ 0.00258 0.01687 0.00181 -0.06994 0.01298 27 9 H 1S 0.00918 0.06775 0.00085 -0.12347 0.14047 28 10 C 1S 0.00690 0.28442 -0.16348 0.35599 0.19458 29 1PX -0.00474 -0.10050 0.04692 -0.03776 -0.05235 30 1PY -0.00079 -0.01984 0.01454 -0.06052 0.13275 31 1PZ 0.00205 0.05061 -0.02436 0.01930 0.02720 32 11 C 1S 0.00813 0.29034 -0.16799 0.37553 -0.14888 33 1PX -0.00530 -0.08266 0.03738 -0.01596 0.09561 34 1PY 0.00229 0.06401 -0.03372 0.06206 0.10137 35 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 36 12 H 1S 0.00347 0.09742 -0.04406 0.02713 0.18069 37 13 H 1S 0.00115 0.08085 -0.05039 0.13530 0.07829 38 14 H 1S 0.00147 0.08374 -0.05256 0.14491 -0.06084 39 15 O 1S 0.40302 0.17272 0.59199 0.15109 0.03333 40 1PX -0.10524 0.01909 -0.04839 -0.06491 0.01666 41 1PY -0.21446 -0.04591 -0.17576 -0.05208 0.01445 42 1PZ 0.01628 0.01601 -0.00730 -0.04666 0.01550 43 16 O 1S 0.47658 -0.24425 -0.49688 -0.03433 0.04948 44 1PX 0.23619 -0.07416 -0.13650 -0.01027 0.00385 45 1PY 0.11713 -0.02570 -0.02516 0.01211 0.00985 46 1PZ -0.06838 0.03247 0.05106 -0.00947 -0.00912 47 17 S 1S 0.62413 -0.03471 0.04123 0.03667 -0.00783 48 1PX -0.15322 0.15569 0.28705 -0.00749 -0.03905 49 1PY 0.12467 0.09562 0.32010 0.08963 0.01911 50 1PZ 0.11739 -0.01009 -0.05770 -0.04697 -0.01495 51 1D 0 -0.05504 0.00331 -0.01130 -0.01130 -0.00326 52 1D+1 -0.02968 0.01635 0.02718 -0.00320 -0.00484 53 1D-1 -0.01114 0.00666 0.01365 0.00006 0.00206 54 1D+2 0.00544 -0.02483 -0.07259 -0.01772 0.00298 55 1D-2 0.07481 -0.00614 0.00818 0.01073 0.00620 56 18 H 1S 0.03048 0.07831 0.01709 -0.15479 0.09019 57 19 H 1S 0.03367 0.05442 -0.01887 -0.10067 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 1 1 C 1S -0.32728 0.32722 -0.16774 0.10094 -0.24099 2 1PX -0.03952 -0.09160 0.07825 -0.16419 0.11456 3 1PY 0.00040 0.01057 0.15469 0.00899 0.03072 4 1PZ 0.01144 0.05290 -0.03180 0.01550 -0.11696 5 2 C 1S -0.15313 -0.16649 0.20024 -0.16253 0.13027 6 1PX 0.14888 -0.23834 0.02312 -0.05172 0.10689 7 1PY 0.04244 -0.03098 0.31809 0.09716 -0.10799 8 1PZ -0.06096 0.10576 0.00152 0.00072 -0.07645 9 3 C 1S 0.10518 -0.20155 0.22717 0.13967 -0.15593 10 1PX -0.14444 -0.18323 -0.10330 0.08932 -0.12494 11 1PY 0.13547 0.11243 -0.28261 0.08301 -0.06009 12 1PZ 0.06297 0.08347 0.06114 -0.03750 0.06838 13 4 C 1S 0.37825 0.26297 -0.15401 -0.11621 0.20970 14 1PX 0.01655 -0.09879 0.03099 0.14303 -0.11443 15 1PY 0.00057 0.04042 -0.18319 -0.06403 0.09307 16 1PZ -0.00078 0.05378 0.00325 -0.01965 0.09789 17 5 H 1S 0.11188 -0.08054 -0.25494 -0.02134 0.06555 18 6 H 1S -0.12880 0.21035 -0.07592 0.10788 -0.17723 19 7 C 1S 0.26831 -0.20914 -0.29713 -0.04853 0.12733 20 1PX 0.17809 0.11893 0.02563 0.16408 -0.19350 21 1PY -0.03348 -0.05223 0.20080 -0.04619 0.03839 22 1PZ -0.08749 -0.06513 -0.00814 -0.09054 0.09397 23 8 C 1S -0.29638 -0.17200 -0.28253 0.08111 -0.10920 24 1PX -0.14322 0.15737 -0.06831 -0.15517 0.19440 25 1PY 0.05001 -0.02310 -0.18797 0.05887 -0.06535 26 1PZ 0.07049 -0.08488 0.03767 0.08272 -0.10101 27 9 H 1S 0.17367 0.12865 -0.17570 -0.08327 0.13071 28 10 C 1S -0.25336 0.30970 0.09785 -0.16763 0.18884 29 1PX 0.03512 0.12683 0.06213 -0.05780 0.07498 30 1PY -0.20857 -0.13694 -0.22855 -0.06892 0.10502 31 1PZ -0.01930 -0.06667 -0.03098 0.02950 -0.03905 32 11 C 1S 0.30819 0.26571 0.10562 0.14526 -0.19185 33 1PX -0.08553 0.18384 0.14756 0.00134 -0.05212 34 1PY -0.16066 0.08749 0.17028 -0.11657 0.12769 35 1PZ 0.04252 -0.09419 -0.07205 -0.00368 0.02525 36 12 H 1S -0.12271 -0.06710 -0.24894 0.04960 -0.06186 37 13 H 1S -0.12188 0.19841 0.04963 -0.12415 0.15286 38 14 H 1S 0.15554 0.17754 0.05646 0.11258 -0.16638 39 15 O 1S 0.05043 -0.04609 -0.03680 -0.41166 -0.30318 40 1PX 0.03126 0.04678 -0.00925 -0.08631 -0.05593 41 1PY 0.03598 0.02005 -0.03595 -0.24668 -0.16191 42 1PZ 0.03225 0.06665 -0.02042 -0.03966 0.01665 43 16 O 1S 0.06755 -0.04536 0.00966 -0.41233 -0.29617 44 1PX -0.00663 0.01563 -0.00515 0.19179 0.15632 45 1PY 0.00845 -0.01253 0.00732 0.05169 0.06850 46 1PZ -0.00955 0.02527 -0.01154 -0.04650 -0.07750 47 17 S 1S -0.03708 0.01413 0.00808 0.41415 0.31671 48 1PX -0.04391 0.04521 -0.00494 0.07474 0.00696 49 1PY 0.01862 -0.04688 0.01634 -0.03752 -0.00531 50 1PZ -0.01783 0.06671 -0.02187 0.00006 -0.04345 51 1D 0 -0.00342 0.01117 -0.00360 0.00860 -0.00013 52 1D+1 -0.00510 0.00716 -0.00103 0.00660 0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 54 1D+2 0.00529 0.00477 0.00183 -0.00832 0.00242 55 1D-2 0.00600 -0.00886 0.00419 -0.00765 -0.00220 56 18 H 1S 0.16104 0.18874 -0.07488 -0.11647 0.17116 57 19 H 1S -0.14468 0.15787 -0.17707 0.06745 -0.15045 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 1 1 C 1S -0.07093 -0.06154 -0.02581 -0.06324 -0.01132 2 1PX 0.25874 -0.06946 0.28159 -0.06733 -0.08979 3 1PY 0.00769 0.30590 0.17544 -0.00299 -0.04041 4 1PZ -0.12402 0.06831 -0.11838 -0.26219 0.15572 5 2 C 1S 0.10299 -0.02735 0.21075 0.00372 0.03501 6 1PX -0.15019 -0.07592 -0.14923 -0.06055 0.17183 7 1PY -0.07305 0.27013 -0.03603 -0.01861 0.08702 8 1PZ 0.06405 0.05656 0.06072 -0.23549 0.05481 9 3 C 1S 0.09594 -0.01550 -0.21242 -0.01715 0.06745 10 1PX -0.11851 -0.18829 0.11581 -0.07674 0.13980 11 1PY 0.14136 -0.20254 -0.13186 -0.00392 -0.14830 12 1PZ 0.05578 0.10830 -0.04906 -0.23935 0.02329 13 4 C 1S -0.05904 -0.05716 0.02328 -0.05256 -0.03542 14 1PX 0.23428 -0.18030 -0.20860 -0.08212 -0.12959 15 1PY -0.11897 -0.26783 0.27714 -0.01633 0.03408 16 1PZ -0.09856 0.13149 0.08004 -0.24772 0.06082 17 5 H 1S 0.17877 0.11331 -0.24417 -0.01015 0.07224 18 6 H 1S -0.18727 0.13682 -0.10477 -0.11317 0.08584 19 7 C 1S 0.00753 0.07970 -0.17718 -0.00422 0.00145 20 1PX -0.12525 0.20478 0.06589 -0.09707 -0.06503 21 1PY -0.25012 -0.18295 0.20865 0.02371 -0.07561 22 1PZ 0.05739 -0.09881 -0.03369 -0.08241 0.11001 23 8 C 1S 0.00204 0.07563 0.17456 0.00557 0.01395 24 1PX -0.00483 0.25130 0.03359 -0.08459 -0.05693 25 1PY 0.27969 0.06214 0.22378 0.04683 0.00795 26 1PZ 0.00075 -0.12405 -0.01626 -0.08616 0.08581 27 9 H 1S -0.06892 -0.22918 0.17239 0.00517 -0.01026 28 10 C 1S 0.04184 -0.02305 -0.19245 -0.01157 -0.01714 29 1PX 0.32494 -0.00230 -0.13976 0.00310 0.13989 30 1PY 0.04240 0.31659 -0.03665 -0.02916 0.02811 31 1PZ -0.16631 0.00454 0.07111 -0.09382 -0.02196 32 11 C 1S 0.03267 -0.03113 0.18268 0.00424 -0.02839 33 1PX 0.27516 -0.12692 0.11001 0.00969 0.16844 34 1PY -0.18974 -0.27662 -0.12774 0.00351 -0.10026 35 1PZ -0.14160 0.06502 -0.05650 -0.09730 -0.02869 36 12 H 1S 0.17837 0.10807 0.25046 0.03099 -0.00012 37 13 H 1S 0.25659 0.03840 -0.20743 0.01935 0.09014 38 14 H 1S 0.25361 0.03097 0.21563 0.02956 0.12385 39 15 O 1S -0.01700 -0.02837 -0.01978 0.12517 0.22174 40 1PX -0.02628 0.04999 -0.03850 0.42060 -0.07934 41 1PY -0.04981 -0.03391 0.02359 0.08977 0.47090 42 1PZ -0.11509 0.14721 0.01708 0.27923 0.06373 43 16 O 1S 0.03602 0.03203 -0.02090 -0.06389 -0.31569 44 1PX -0.04663 -0.01044 0.00256 0.27900 0.38469 45 1PY 0.00605 -0.00713 0.03694 -0.20116 0.17806 46 1PZ -0.05930 0.09081 -0.04088 0.17361 -0.19139 47 17 S 1S 0.00359 -0.03347 0.02012 0.07736 -0.01217 48 1PX -0.01564 0.05025 -0.02918 0.20603 -0.31441 49 1PY 0.03578 0.00315 0.01826 -0.30819 -0.12428 50 1PZ -0.10647 0.12522 -0.02453 0.27367 0.02381 51 1D 0 -0.01296 0.00985 -0.00220 0.01958 0.00895 52 1D+1 -0.00109 0.00387 0.00298 -0.01032 -0.02040 53 1D-1 -0.00620 0.01342 0.00594 0.00222 -0.00250 54 1D+2 -0.00130 0.00340 0.00630 0.03315 0.04825 55 1D-2 0.00734 0.00049 -0.00743 0.03786 -0.02837 56 18 H 1S -0.18784 0.15698 0.12320 -0.08733 0.08465 57 19 H 1S -0.07759 -0.20234 -0.17718 -0.01968 0.04164 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 1 1 C 1S -0.04930 0.01752 0.00558 0.03640 -0.03574 2 1PX -0.14358 -0.15058 0.23131 -0.02182 0.04203 3 1PY 0.00244 0.00553 0.08220 0.42867 0.35490 4 1PZ 0.06652 0.12169 -0.08445 0.12040 0.14604 5 2 C 1S 0.02196 0.05036 -0.03272 0.02934 -0.03619 6 1PX 0.19981 0.19956 -0.21628 -0.09600 0.00944 7 1PY -0.03135 -0.01125 -0.16547 0.11218 -0.15921 8 1PZ -0.06449 -0.05146 0.09509 0.05441 0.16836 9 3 C 1S 0.02528 -0.03888 -0.03184 -0.00671 -0.05852 10 1PX 0.20711 -0.13884 -0.14198 0.08180 0.13450 11 1PY -0.06183 0.03749 0.26094 -0.05171 0.17120 12 1PZ -0.04424 0.09126 0.04459 -0.11524 0.11295 13 4 C 1S -0.02905 -0.02077 -0.01271 -0.02966 -0.03302 14 1PX -0.12134 0.11877 0.16021 0.17489 -0.02578 15 1PY 0.07112 -0.04007 -0.19329 0.42934 -0.11925 16 1PZ 0.10536 -0.05695 -0.09991 -0.26507 0.13866 17 5 H 1S 0.05604 -0.28764 -0.01055 0.08341 0.13056 18 6 H 1S 0.08142 0.12174 -0.09451 0.22141 0.17221 19 7 C 1S 0.02201 0.06664 0.00112 0.05272 0.06193 20 1PX -0.19082 0.11495 0.05750 0.08162 -0.08303 21 1PY -0.00782 0.43538 -0.00558 -0.11333 -0.10035 22 1PZ 0.12544 -0.02572 -0.03883 -0.04608 0.21020 23 8 C 1S 0.02209 -0.06570 -0.00342 -0.07175 0.04170 24 1PX -0.15994 0.05968 0.04471 -0.07653 -0.06082 25 1PY 0.09045 0.44769 -0.00649 -0.10644 0.13157 26 1PZ 0.11908 -0.02117 -0.04002 -0.00664 0.19138 27 9 H 1S 0.00416 -0.01014 -0.11655 0.35517 -0.13454 28 10 C 1S -0.02299 -0.03170 0.03747 0.05233 0.02151 29 1PX 0.17154 0.28867 -0.16335 0.09457 0.01684 30 1PY -0.10702 -0.03474 -0.10595 0.05675 -0.30625 31 1PZ -0.05835 -0.13639 0.06923 -0.07937 0.14977 32 11 C 1S -0.02338 0.02693 0.03766 -0.05881 0.00803 33 1PX 0.20346 -0.22855 -0.12275 -0.10161 0.11272 34 1PY 0.01492 0.07466 0.17666 -0.02852 0.30333 35 1PZ -0.07575 0.13369 0.05229 0.03701 0.10531 36 12 H 1S 0.04856 0.29750 -0.00169 -0.11612 0.09889 37 13 H 1S 0.09399 0.19816 -0.12682 0.12679 -0.08613 38 14 H 1S 0.10275 -0.16871 -0.14379 -0.08180 -0.11743 39 15 O 1S -0.16407 0.02507 0.01455 -0.00387 0.05783 40 1PX -0.19871 -0.01115 -0.20884 -0.02444 0.17606 41 1PY -0.20072 0.03689 0.17297 0.03478 -0.02618 42 1PZ 0.33188 -0.03074 0.28026 -0.05405 -0.05875 43 16 O 1S 0.08806 -0.02423 -0.14021 -0.00531 0.01092 44 1PX -0.13263 0.03731 0.13266 0.00409 0.10350 45 1PY 0.13649 0.01148 0.36546 0.06517 -0.26186 46 1PZ 0.40493 0.00900 0.15467 0.07332 -0.04507 47 17 S 1S -0.08470 -0.01281 -0.09970 -0.00942 0.04053 48 1PX 0.06075 -0.02728 -0.21429 -0.00938 0.10198 49 1PY 0.22045 -0.00724 0.14120 0.03340 -0.15822 50 1PZ 0.34487 0.01229 0.26322 0.04904 -0.03972 51 1D 0 0.02524 0.00339 0.01998 0.01325 -0.00743 52 1D+1 -0.00744 -0.00589 -0.02287 -0.00839 0.00142 53 1D-1 0.03564 -0.00642 0.02980 -0.00829 -0.01529 54 1D+2 -0.04106 0.00032 0.02527 0.00628 -0.00611 55 1D-2 -0.03931 -0.00127 -0.06340 -0.01593 0.05727 56 18 H 1S 0.11038 -0.09502 -0.11416 -0.27052 0.09127 57 19 H 1S -0.00213 0.02404 -0.09924 -0.26710 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 1 1 C 1S -0.02389 0.05172 -0.01364 -0.02078 0.00825 2 1PX 0.10977 0.19441 -0.05717 -0.05876 0.03019 3 1PY -0.16231 -0.06819 0.04878 -0.19298 0.01692 4 1PZ -0.03702 -0.22956 -0.06881 -0.07030 -0.02703 5 2 C 1S 0.03792 -0.05385 0.01219 0.00548 -0.01500 6 1PX 0.07132 -0.27061 -0.02493 -0.03334 -0.02917 7 1PY 0.00990 0.07293 0.01594 0.36163 -0.06505 8 1PZ 0.21220 0.05707 -0.09290 0.02032 -0.01194 9 3 C 1S 0.01856 0.06403 0.00563 0.01660 -0.00821 10 1PX 0.05919 0.29423 -0.00139 -0.14389 0.08605 11 1PY 0.00120 -0.02051 0.00614 -0.33080 0.04535 12 1PZ 0.28378 -0.05599 0.14432 0.07575 -0.03831 13 4 C 1S 0.01495 -0.04254 0.02822 -0.02433 0.01001 14 1PX 0.19533 -0.17646 0.12801 -0.02846 -0.08279 15 1PY 0.11373 0.04562 0.02171 0.15768 -0.05394 16 1PZ 0.01102 0.19487 0.22468 -0.05608 0.10291 17 5 H 1S -0.08631 0.00692 0.01866 0.24475 -0.03951 18 6 H 1S -0.14487 -0.18617 0.01173 -0.11215 -0.00503 19 7 C 1S -0.04259 -0.00916 0.00406 -0.02364 0.00199 20 1PX 0.21464 0.27124 -0.14796 0.06153 0.02134 21 1PY 0.06254 -0.09359 -0.01132 -0.31828 0.04208 22 1PZ 0.22192 -0.18792 -0.20584 0.01891 -0.00898 23 8 C 1S -0.03163 0.00258 -0.00445 -0.01519 0.01769 24 1PX 0.24016 -0.26188 0.01330 0.13251 -0.06627 25 1PY -0.11462 0.01787 0.01546 0.26986 -0.04063 26 1PZ 0.21753 0.21425 -0.10062 -0.01804 0.06284 27 9 H 1S 0.10341 -0.04803 -0.00542 0.13762 -0.06920 28 10 C 1S -0.00075 0.02941 0.00119 0.01654 -0.00456 29 1PX 0.11168 0.29574 -0.13531 -0.05905 0.06698 30 1PY 0.17396 -0.04815 -0.01364 -0.28566 0.03175 31 1PZ 0.30554 -0.09935 -0.15157 0.10398 -0.00105 32 11 C 1S 0.00769 -0.02965 0.00485 0.01692 -0.00622 33 1PX 0.10783 -0.27342 -0.08997 0.02530 -0.01676 34 1PY -0.15912 0.03993 0.02175 0.30211 -0.04360 35 1PZ 0.29485 0.12309 -0.25726 0.06162 0.02577 36 12 H 1S -0.08713 -0.04108 0.02029 0.25060 -0.04272 37 13 H 1S 0.00463 0.25183 -0.04454 -0.13504 0.05490 38 14 H 1S 0.06471 -0.23263 0.01428 -0.16633 0.00344 39 15 O 1S 0.03706 0.01442 0.05354 -0.00928 0.00348 40 1PX 0.02629 -0.11550 -0.39756 0.04739 0.44618 41 1PY -0.04231 0.04133 0.16372 0.00995 0.00299 42 1PZ 0.03230 0.07106 -0.37983 -0.08797 -0.51524 43 16 O 1S -0.00416 0.00582 -0.00711 0.00192 -0.00334 44 1PX 0.19625 -0.00447 0.23714 -0.00824 0.07401 45 1PY -0.19314 -0.11380 -0.32164 0.12443 0.52248 46 1PZ 0.29173 -0.03272 0.41167 0.09818 0.36491 47 17 S 1S 0.00291 0.01125 -0.01796 0.00772 0.00308 48 1PX 0.09528 0.01159 0.00025 0.00717 0.04669 49 1PY -0.09183 -0.04029 -0.07102 0.02438 0.05021 50 1PZ 0.17100 0.00185 0.05473 0.00541 -0.01196 51 1D 0 0.00793 -0.00361 0.03118 0.01099 0.03935 52 1D+1 -0.03645 0.01698 -0.06053 -0.02057 -0.10762 53 1D-1 -0.02119 0.00886 -0.08742 -0.01411 -0.08252 54 1D+2 -0.03762 -0.02604 -0.10881 0.01883 0.12372 55 1D-2 0.03402 -0.00727 -0.01666 -0.01915 -0.02583 56 18 H 1S -0.13108 0.17145 0.03878 -0.06596 0.10749 57 19 H 1S 0.08290 0.04251 -0.03076 0.15780 -0.01831 26 27 28 29 30 O O O O V Eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 -0.03880 1 1 C 1S -0.04122 0.00246 -0.02515 -0.05603 -0.03589 2 1PX 0.27830 -0.00613 0.01768 0.24858 0.17358 3 1PY -0.16763 0.01397 -0.01438 -0.11395 -0.06724 4 1PZ 0.36034 -0.03869 -0.00453 0.41458 0.31073 5 2 C 1S 0.01902 -0.01213 0.00282 0.00183 0.00881 6 1PX 0.11312 -0.02279 0.11881 0.03543 -0.14353 7 1PY 0.01319 -0.02472 -0.00614 -0.02301 0.03552 8 1PZ 0.40019 -0.02484 0.23572 0.13837 -0.30668 9 3 C 1S 0.01113 -0.00681 0.01090 0.00227 0.00391 10 1PX 0.02533 -0.17655 0.12853 -0.10698 -0.02719 11 1PY -0.04144 0.01013 0.01656 -0.01941 -0.02026 12 1PZ -0.01042 -0.39719 0.28066 -0.22608 -0.05712 13 4 C 1S -0.00427 0.02736 -0.02840 0.01965 -0.03273 14 1PX -0.04159 -0.17342 0.09106 -0.22353 0.28210 15 1PY 0.02156 -0.10240 0.02774 -0.09542 0.10649 16 1PZ -0.01101 -0.15697 0.07508 -0.31422 0.40013 17 5 H 1S 0.00523 -0.00498 -0.00195 -0.00607 0.00531 18 6 H 1S -0.04654 -0.00324 -0.03987 0.01597 0.04664 19 7 C 1S -0.02631 -0.00078 -0.00240 -0.01017 -0.00686 20 1PX 0.12436 0.21398 0.03635 -0.12686 -0.11764 21 1PY -0.03918 0.00100 0.00085 -0.00390 -0.00757 22 1PZ 0.08911 0.40932 0.07030 -0.29426 -0.25717 23 8 C 1S 0.00514 0.01402 -0.00591 0.00965 -0.01172 24 1PX -0.19810 -0.17163 -0.04387 0.11292 -0.13355 25 1PY 0.00623 -0.00506 -0.00204 0.00153 0.00333 26 1PZ -0.31473 -0.25931 -0.10923 0.25788 -0.29823 27 9 H 1S 0.01434 -0.05071 0.00153 -0.01564 -0.00239 28 10 C 1S 0.00231 -0.00222 0.00224 -0.00211 0.00084 29 1PX -0.17094 -0.00436 -0.12907 0.14596 0.07876 30 1PY -0.01219 -0.00172 0.00524 -0.00445 -0.00064 31 1PZ -0.38777 -0.04528 -0.24100 0.27061 0.15798 32 11 C 1S 0.00472 -0.00096 0.00126 0.00351 -0.00090 33 1PX -0.09098 0.18648 -0.05153 -0.10496 0.16609 34 1PY 0.00962 -0.00530 -0.00100 0.00052 -0.00019 35 1PZ -0.08268 0.38882 -0.10048 -0.18553 0.32847 36 12 H 1S 0.00536 -0.00472 -0.00275 0.00242 0.00490 37 13 H 1S 0.01906 0.01377 -0.00312 0.00550 -0.00275 38 14 H 1S -0.03487 -0.00371 0.00096 -0.00703 -0.00169 39 15 O 1S -0.02032 -0.03968 0.03152 -0.05815 0.05844 40 1PX 0.15534 -0.26522 0.08104 -0.04409 0.08506 41 1PY -0.25761 0.18541 0.35954 0.11371 -0.01059 42 1PZ 0.04779 -0.16877 0.18362 0.03077 0.22157 43 16 O 1S -0.01974 0.01284 0.01948 0.00116 0.00010 44 1PX 0.25607 -0.06498 -0.39805 -0.04426 0.02346 45 1PY -0.10131 -0.12032 0.10986 -0.10985 0.04279 46 1PZ 0.05947 0.20126 0.13883 0.25296 0.12601 47 17 S 1S -0.11958 0.12791 0.41785 0.20120 0.04541 48 1PX -0.04673 0.00492 0.20052 -0.00803 -0.01609 49 1PY 0.05958 -0.00532 -0.21283 0.01262 -0.09673 50 1PZ 0.04138 -0.09596 -0.09206 -0.18748 -0.21228 51 1D 0 -0.05159 0.05513 0.13307 0.06865 0.02307 52 1D+1 -0.04952 -0.00685 0.05780 -0.02149 -0.01746 53 1D-1 -0.01076 -0.02673 0.06743 0.01050 0.05553 54 1D+2 -0.00718 -0.06189 0.02528 -0.04244 0.00993 55 1D-2 0.13324 -0.08911 -0.22579 -0.06875 -0.00361 56 18 H 1S 0.01039 0.06906 -0.04552 0.01159 -0.01234 57 19 H 1S 0.06069 -0.00920 -0.00492 0.01851 0.00755 31 32 33 34 35 V V V V V Eigenvalues -- -0.01314 0.02282 0.03064 0.04072 0.08867 1 1 C 1S -0.05243 -0.00051 0.05345 -0.03130 0.02044 2 1PX 0.09113 -0.00138 -0.20607 0.10180 -0.12234 3 1PY -0.05305 -0.00753 0.08914 -0.04007 0.04764 4 1PZ 0.11993 -0.02665 -0.30906 0.16321 -0.16518 5 2 C 1S 0.00427 -0.00742 0.00388 -0.03135 0.03883 6 1PX 0.11693 -0.01701 0.17365 -0.06117 0.14918 7 1PY -0.00097 -0.01469 -0.01775 -0.01297 0.00712 8 1PZ 0.21315 -0.00634 0.40313 -0.14124 0.35349 9 3 C 1S -0.00713 0.01278 -0.00241 0.02678 -0.03660 10 1PX -0.10929 0.13838 0.05637 0.10747 -0.15062 11 1PY -0.00807 0.00470 0.02266 0.00516 -0.00248 12 1PZ -0.22019 0.29302 0.13404 0.25238 -0.34148 13 4 C 1S 0.00110 -0.00185 0.00825 0.01671 0.01081 14 1PX 0.09742 -0.13712 -0.11786 -0.21435 0.12475 15 1PY 0.02972 -0.04462 -0.03747 -0.06889 0.03298 16 1PZ 0.14858 -0.18770 -0.15948 -0.29149 0.15299 17 5 H 1S 0.00045 -0.00493 -0.00497 -0.00418 0.00120 18 6 H 1S -0.05473 -0.00588 -0.02611 0.00943 -0.03338 19 7 C 1S -0.00767 0.00598 0.01374 0.00431 0.00007 20 1PX -0.05784 -0.14702 -0.14462 -0.11491 -0.14687 21 1PY -0.00701 0.00713 0.01507 0.00581 0.00099 22 1PZ -0.13752 -0.27749 -0.24849 -0.21859 -0.28890 23 8 C 1S -0.00099 0.00460 0.01004 0.00160 0.00416 24 1PX -0.08934 -0.09106 -0.21597 0.06376 0.15459 25 1PY -0.00018 -0.00222 -0.00487 0.00077 0.00007 26 1PZ -0.17773 -0.15941 -0.38288 0.12992 0.30781 27 9 H 1S -0.00946 0.00855 0.00752 0.02119 -0.02141 28 10 C 1S 0.00034 0.00006 0.00059 -0.00019 -0.00115 29 1PX 0.12288 -0.01058 0.16235 -0.15006 -0.15117 30 1PY -0.00206 0.00081 0.00091 0.00235 -0.00101 31 1PZ 0.24147 -0.01969 0.32255 -0.29437 -0.30041 32 11 C 1S -0.00019 0.00039 0.00017 -0.00002 0.00102 33 1PX -0.01078 0.14982 0.02340 0.18140 0.14604 34 1PY -0.00059 -0.00184 -0.00158 -0.00038 -0.00204 35 1PZ -0.02037 0.30169 0.05169 0.36088 0.29637 36 12 H 1S 0.00100 0.00029 -0.00375 0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00389 0.00067 0.00104 38 14 H 1S -0.00222 0.00185 0.00442 0.00182 0.00029 39 15 O 1S 0.01517 -0.10479 0.02608 0.01465 0.07782 40 1PX -0.10352 0.24237 -0.11790 -0.26191 0.04723 41 1PY 0.07347 0.13693 -0.10438 -0.04214 -0.13918 42 1PZ -0.26772 -0.14308 0.08209 -0.07056 0.00800 43 16 O 1S -0.00705 -0.07942 0.04477 0.07734 -0.07749 44 1PX -0.16011 -0.13118 0.11659 0.08110 -0.12045 45 1PY 0.06152 -0.30138 0.12120 0.20885 0.00149 46 1PZ -0.30043 -0.03928 0.07782 -0.09969 0.08434 47 17 S 1S 0.03725 0.13301 -0.11137 -0.08307 -0.00629 48 1PX 0.26122 -0.30505 0.06338 0.37449 -0.26856 49 1PY -0.16115 0.40368 -0.10761 -0.24382 -0.17907 50 1PZ 0.60933 0.26558 -0.28689 0.03727 -0.01152 51 1D 0 -0.04815 0.09861 -0.04129 -0.10527 0.01180 52 1D+1 0.03573 0.08023 -0.04167 -0.07353 0.06410 53 1D-1 -0.01842 -0.03602 -0.00561 -0.01083 0.02790 54 1D+2 0.01000 0.00285 -0.01059 0.01117 -0.11283 55 1D-2 -0.03547 -0.06353 0.04906 0.04723 -0.00773 56 18 H 1S 0.02640 -0.01575 -0.00224 -0.00202 0.01953 57 19 H 1S -0.00689 0.00674 -0.00339 -0.01265 0.00259 36 37 38 39 40 V V V V V Eigenvalues -- 0.10091 0.13866 0.14013 0.15608 0.16550 1 1 C 1S 0.01721 0.02593 0.06189 -0.09164 -0.06275 2 1PX -0.05569 0.07650 0.13124 -0.07252 -0.05670 3 1PY 0.02174 0.08276 -0.00103 0.00727 -0.06386 4 1PZ -0.07194 0.01784 -0.09883 0.04929 -0.00878 5 2 C 1S 0.00927 0.07802 0.17459 0.41196 0.24057 6 1PX 0.08864 0.00216 0.35918 0.13167 0.15359 7 1PY 0.02646 0.49381 -0.17885 0.25581 -0.19535 8 1PZ 0.16539 -0.00150 -0.16002 -0.09029 -0.08585 9 3 C 1S -0.02538 -0.04193 0.08064 -0.34416 -0.18140 10 1PX -0.06738 0.18991 0.37533 -0.10412 -0.24882 11 1PY 0.01565 0.45524 0.01759 0.36471 -0.04221 12 1PZ -0.18120 -0.08620 -0.16463 0.07963 0.12966 13 4 C 1S -0.01269 -0.05244 0.09634 0.03611 0.03015 14 1PX 0.12185 -0.05038 0.14990 -0.03461 -0.04716 15 1PY 0.03925 0.13329 -0.08740 0.07190 -0.01672 16 1PZ 0.14499 -0.05296 -0.11259 -0.02827 0.04758 17 5 H 1S 0.00650 0.19649 -0.00633 -0.03326 0.11717 18 6 H 1S -0.02230 -0.07788 0.13360 -0.00518 0.09197 19 7 C 1S 0.00368 0.07664 -0.16533 -0.10139 -0.14435 20 1PX -0.05539 -0.04080 0.32320 0.08951 0.30067 21 1PY 0.00742 0.20310 -0.23407 -0.13343 -0.11255 22 1PZ -0.10330 0.02875 -0.18021 -0.04272 -0.15684 23 8 C 1S -0.00382 -0.09969 -0.14706 0.11644 0.14999 24 1PX 0.06508 0.13261 0.33903 -0.16004 -0.32439 25 1PY 0.00414 0.18524 0.03936 -0.06389 0.08771 26 1PZ 0.10882 -0.07792 -0.18683 0.07701 0.16832 27 9 H 1S -0.02664 -0.14080 -0.06386 -0.13384 0.02253 28 10 C 1S -0.00150 -0.07143 0.00479 0.18584 -0.12490 29 1PX -0.04761 0.03788 0.10430 -0.10786 -0.03820 30 1PY 0.00364 0.29917 -0.07024 -0.33088 0.40278 31 1PZ -0.09693 -0.01120 -0.04871 0.05689 0.01904 32 11 C 1S -0.00069 0.08266 -0.01534 -0.17469 0.15479 33 1PX 0.05008 0.07373 0.13680 -0.05333 0.18528 34 1PY 0.00416 0.28749 -0.02807 -0.35428 0.33238 35 1PZ 0.09380 -0.04118 -0.06212 0.02311 -0.08910 36 12 H 1S -0.00584 -0.19548 0.00580 0.00870 -0.16220 37 13 H 1S -0.00247 -0.08973 -0.14993 0.07674 0.05603 38 14 H 1S 0.00264 0.08204 -0.17112 -0.06272 -0.08013 39 15 O 1S -0.14980 0.00298 0.00036 -0.00105 -0.00139 40 1PX 0.01765 0.00107 0.00014 -0.00416 -0.00195 41 1PY 0.31740 -0.01133 -0.00483 -0.00169 0.00284 42 1PZ 0.10787 -0.00695 0.00005 -0.00373 0.00133 43 16 O 1S 0.15822 -0.00578 0.00027 -0.00068 0.00162 44 1PX 0.28677 -0.01013 0.00170 -0.00321 0.00178 45 1PY -0.06262 0.00152 0.00043 0.00238 0.00030 46 1PZ -0.11604 0.00492 0.00153 -0.00109 -0.00272 47 17 S 1S 0.00343 0.00130 -0.00213 0.00133 0.00011 48 1PX 0.43929 -0.01561 -0.00176 0.00247 0.00637 49 1PY 0.50918 -0.01618 -0.00053 -0.00464 0.00399 50 1PZ -0.12933 0.00693 -0.00720 0.00345 -0.00123 51 1D 0 0.04291 -0.00458 -0.00036 -0.00319 0.00104 52 1D+1 -0.10774 0.00470 -0.00080 -0.00157 -0.00316 53 1D-1 -0.05592 0.00240 -0.00067 -0.00018 -0.00124 54 1D+2 0.28105 -0.00973 -0.00249 -0.00360 0.00150 55 1D-2 -0.00625 0.00322 0.00143 0.00235 -0.00064 56 18 H 1S -0.00020 0.10194 0.12544 -0.02207 -0.11598 57 19 H 1S 0.02311 0.13698 -0.04183 0.10563 -0.04332 41 42 43 44 45 V V V V V Eigenvalues -- 0.17960 0.18552 0.18988 0.20316 0.20571 1 1 C 1S -0.18576 0.16211 0.04656 0.09836 -0.08908 2 1PX -0.25053 0.31483 0.16764 0.25197 0.11633 3 1PY -0.19746 0.05877 0.03570 0.12158 -0.19945 4 1PZ 0.05110 -0.16010 -0.08557 -0.10779 -0.14368 5 2 C 1S 0.25440 -0.23543 -0.06420 -0.16278 -0.06825 6 1PX -0.17373 0.30989 0.16938 0.26805 -0.03789 7 1PY -0.19456 -0.02573 0.06493 0.08964 0.05155 8 1PZ 0.06424 -0.10127 -0.07194 -0.10054 0.03431 9 3 C 1S 0.29868 0.29050 -0.21847 0.05372 -0.04965 10 1PX -0.00078 -0.27619 0.17550 -0.09324 -0.16941 11 1PY 0.15226 0.15082 -0.14854 0.07430 -0.02380 12 1PZ -0.01990 0.08171 -0.05696 0.02231 0.10299 13 4 C 1S -0.20782 -0.27124 0.14005 0.01936 -0.16866 14 1PX -0.06362 -0.20789 0.21402 -0.16747 0.27455 15 1PY 0.22624 0.24730 -0.16972 0.02694 0.25494 16 1PZ -0.02685 0.08392 -0.10868 0.11658 -0.25939 17 5 H 1S -0.12271 -0.06083 0.13454 -0.03551 0.13619 18 6 H 1S 0.09273 0.12599 0.08939 0.07537 0.29390 19 7 C 1S -0.21036 0.10113 -0.25427 -0.21369 -0.00389 20 1PX -0.16762 0.13588 -0.11602 -0.29614 -0.00971 21 1PY -0.24504 -0.00483 -0.04264 -0.14089 0.14690 22 1PZ 0.08393 -0.08009 0.05395 0.14039 0.00457 23 8 C 1S -0.21183 -0.19589 -0.24003 0.18113 0.14824 24 1PX 0.04226 -0.12145 -0.15998 0.11384 0.00447 25 1PY 0.23016 0.09392 0.08353 -0.00566 -0.25963 26 1PZ -0.01992 0.07722 0.07588 -0.05360 -0.00221 27 9 H 1S -0.06506 0.01869 -0.01425 0.02320 -0.20672 28 10 C 1S 0.13050 0.24367 0.00374 -0.24053 -0.23813 29 1PX -0.13611 -0.16725 -0.29606 0.00256 0.04973 30 1PY 0.14398 0.03201 0.10234 -0.04357 -0.07826 31 1PZ 0.06932 0.07824 0.15311 -0.00310 -0.02547 32 11 C 1S 0.23079 -0.23828 -0.02647 0.42715 0.06628 33 1PX -0.23759 0.07454 -0.32292 -0.10344 0.08317 34 1PY -0.05804 -0.03038 0.10136 -0.14519 0.00555 35 1PZ 0.11951 -0.03252 0.16251 0.05404 -0.04148 36 12 H 1S -0.07105 0.09838 0.14129 -0.15445 0.11595 37 13 H 1S 0.00918 -0.03685 0.30076 0.20552 0.15250 38 14 H 1S -0.01796 0.11583 0.35045 -0.31994 -0.11207 39 15 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 40 1PX 0.00908 0.01032 -0.00552 -0.00008 0.00513 41 1PY 0.00227 -0.00407 -0.00089 -0.00234 0.00040 42 1PZ 0.00457 0.00388 -0.00317 -0.00095 0.00100 43 16 O 1S 0.00144 -0.00178 -0.00005 -0.00106 -0.00018 44 1PX -0.00164 0.00061 0.00153 0.00075 -0.00099 45 1PY 0.00060 -0.00375 0.00010 -0.00129 -0.00071 46 1PZ -0.00508 0.00540 0.00058 0.00280 -0.00202 47 17 S 1S 0.00258 -0.00054 -0.00254 -0.00129 -0.00104 48 1PX 0.01103 -0.01168 -0.00240 -0.00698 0.00190 49 1PY 0.00427 0.00234 -0.00247 -0.00010 -0.00169 50 1PZ 0.00067 -0.00612 -0.00186 -0.00093 -0.00313 51 1D 0 0.00353 0.00169 -0.00181 -0.00160 0.00078 52 1D+1 -0.00751 0.00577 0.00081 0.00511 -0.00554 53 1D-1 -0.00035 0.00371 0.00188 0.00170 0.00813 54 1D+2 0.00369 0.00326 -0.00206 0.00010 0.00223 55 1D-2 0.00478 0.00140 -0.00308 -0.00099 0.00119 56 18 H 1S 0.18392 0.03736 0.08109 -0.20134 0.47957 57 19 H 1S -0.12969 -0.00349 0.02884 0.09221 -0.11198 46 47 48 49 50 V V V V V Eigenvalues -- 0.20986 0.21090 0.21238 0.21971 0.22124 1 1 C 1S 0.04328 -0.12457 -0.03358 -0.00800 0.09880 2 1PX -0.12175 -0.01894 0.06684 -0.09238 -0.08047 3 1PY 0.03318 -0.00689 -0.36821 0.27139 -0.01092 4 1PZ 0.08616 -0.01709 -0.15563 0.12481 0.06378 5 2 C 1S 0.08264 0.10754 0.04203 0.06768 -0.07099 6 1PX -0.01384 -0.02028 -0.01111 0.06368 -0.06164 7 1PY -0.11338 0.01841 0.05097 -0.19869 -0.11788 8 1PZ -0.00460 0.01702 0.03391 -0.05481 0.02196 9 3 C 1S 0.16098 0.01091 0.03140 0.14930 0.10703 10 1PX -0.00524 0.00133 -0.01451 -0.11335 0.03903 11 1PY 0.11863 0.19605 0.08332 0.04757 -0.11553 12 1PZ -0.01031 -0.02759 -0.01584 0.05202 -0.01819 13 4 C 1S 0.17742 -0.39930 0.07407 -0.19120 0.03954 14 1PX -0.22370 -0.05523 -0.17520 -0.00103 0.01009 15 1PY 0.22472 -0.36675 -0.02678 0.08247 0.03933 16 1PZ 0.10020 0.11135 0.13756 -0.02717 -0.01148 17 5 H 1S 0.27815 0.27037 0.16428 -0.03340 0.43537 18 6 H 1S -0.13434 0.07523 0.37109 -0.26095 -0.13502 19 7 C 1S -0.19102 -0.16133 -0.10235 -0.05730 -0.13866 20 1PX 0.07678 0.03445 0.02557 0.13062 0.10552 21 1PY 0.12792 0.16246 0.09202 -0.11528 0.37734 22 1PZ -0.03908 -0.01960 -0.01776 -0.06506 -0.05100 23 8 C 1S -0.22662 -0.10906 0.21138 0.24060 0.02708 24 1PX 0.06669 0.02969 0.15337 0.20995 0.04697 25 1PY -0.36972 -0.16572 0.03674 -0.02115 0.34317 26 1PZ -0.03249 -0.00756 -0.07541 -0.10646 -0.02614 27 9 H 1S -0.27677 0.61627 0.03703 0.06154 -0.05326 28 10 C 1S -0.16369 -0.03076 -0.05053 -0.30319 0.07029 29 1PX 0.00253 0.00377 0.15527 0.00249 -0.27481 30 1PY 0.02062 -0.00310 -0.17955 -0.21032 -0.14411 31 1PZ -0.00164 -0.00466 -0.08015 -0.00197 0.13951 32 11 C 1S 0.03768 0.05342 -0.18751 -0.18329 -0.07096 33 1PX -0.01418 0.01820 -0.20968 -0.14570 0.14696 34 1PY 0.06196 -0.06214 0.09935 0.22090 -0.26043 35 1PZ 0.00802 -0.00793 0.10684 0.07372 -0.07464 36 12 H 1S 0.47564 0.19238 -0.20563 -0.19008 -0.29988 37 13 H 1S 0.10802 0.01842 -0.07529 0.25456 0.23896 38 14 H 1S 0.01284 -0.08837 0.33342 0.33197 -0.19664 39 15 O 1S 0.00110 -0.00294 -0.00075 0.00016 0.00059 40 1PX 0.00038 0.00218 0.00012 0.00441 0.00163 41 1PY -0.00191 0.00274 0.00186 -0.00120 -0.00089 42 1PZ 0.00215 -0.00154 0.00054 0.00194 0.00224 43 16 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 44 1PX -0.00107 0.00002 -0.00073 -0.00008 0.00111 45 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 46 1PZ 0.00053 -0.00156 -0.00462 0.00313 0.00155 47 17 S 1S 0.00206 -0.00104 0.00141 -0.00001 0.00064 48 1PX 0.00072 0.00081 0.00554 -0.00312 -0.00134 49 1PY 0.00202 0.00047 0.00329 -0.00052 0.00201 50 1PZ 0.00315 -0.00189 0.00283 -0.00279 -0.00075 51 1D 0 -0.00273 0.00611 -0.00302 0.00559 0.00051 52 1D+1 0.00044 -0.00086 -0.00981 0.00727 0.00200 53 1D-1 -0.00660 0.00380 -0.00088 0.00006 -0.00423 54 1D+2 -0.00355 0.00545 -0.00174 0.00373 -0.00006 55 1D-2 0.00344 -0.00139 -0.00282 0.00502 -0.00040 56 18 H 1S -0.27305 0.10170 -0.26730 0.16634 0.00420 57 19 H 1S -0.03704 0.07687 -0.32717 0.24088 -0.11198 51 52 53 54 55 V V V V V Eigenvalues -- 0.22270 0.23447 0.27921 0.28861 0.29450 1 1 C 1S 0.05750 0.54531 -0.00342 0.01729 -0.02030 2 1PX -0.04590 -0.11427 0.00341 -0.00926 0.02667 3 1PY -0.21557 -0.16245 -0.00308 0.00269 -0.01685 4 1PZ -0.01204 0.14772 -0.00340 -0.01911 0.02449 5 2 C 1S 0.05845 -0.00868 -0.00185 -0.00227 0.00055 6 1PX -0.08185 0.18762 0.00114 0.00321 -0.00631 7 1PY 0.14062 0.10392 0.00014 0.00303 0.00239 8 1PZ 0.04734 -0.10256 0.00287 -0.00157 -0.00603 9 3 C 1S 0.00857 -0.08017 -0.00222 -0.00203 -0.00025 10 1PX 0.12112 -0.07238 -0.00175 0.00092 0.00183 11 1PY 0.11807 0.06421 -0.00301 -0.00012 0.00067 12 1PZ -0.07142 0.04252 -0.00465 0.00199 0.00196 13 4 C 1S 0.00429 -0.12361 -0.00463 0.00460 0.00629 14 1PX -0.07207 0.06160 0.01474 -0.00534 -0.00793 15 1PY -0.09865 -0.03990 -0.00268 -0.00345 0.00085 16 1PZ 0.06964 -0.04409 0.01292 -0.00483 -0.01079 17 5 H 1S -0.31912 0.00633 0.00024 0.00034 -0.00049 18 6 H 1S 0.05772 -0.41649 0.00568 -0.01261 0.00620 19 7 C 1S 0.33382 -0.08281 0.00020 -0.00010 0.00102 20 1PX 0.06562 -0.05634 -0.00080 -0.00074 0.00036 21 1PY -0.13544 -0.07492 0.00075 0.00016 0.00070 22 1PZ -0.03143 0.02729 -0.00008 0.00107 0.00105 23 8 C 1S -0.11008 0.05279 0.00039 0.00039 -0.00040 24 1PX 0.10462 -0.04251 -0.00055 -0.00100 -0.00022 25 1PY -0.00929 -0.06869 0.00024 -0.00008 -0.00009 26 1PZ -0.05257 0.02219 0.00129 0.00040 -0.00031 27 9 H 1S 0.09741 0.08820 0.00019 -0.00038 -0.00107 28 10 C 1S -0.27162 0.00649 0.00042 0.00034 0.00010 29 1PX -0.31710 0.09452 -0.00005 -0.00001 -0.00018 30 1PY -0.04123 0.02373 0.00024 0.00020 0.00008 31 1PZ 0.16099 -0.04820 -0.00025 -0.00046 0.00007 32 11 C 1S -0.06589 0.06533 0.00019 0.00035 -0.00022 33 1PX 0.23156 -0.08298 -0.00006 -0.00026 0.00040 34 1PY 0.09706 0.01097 -0.00031 -0.00036 -0.00001 35 1PZ -0.11679 0.04227 -0.00020 0.00002 -0.00022 36 12 H 1S 0.05425 0.02039 -0.00025 0.00008 0.00037 37 13 H 1S 0.48266 -0.08780 -0.00028 -0.00030 0.00004 38 14 H 1S -0.06655 0.01775 -0.00022 -0.00016 -0.00007 39 15 O 1S -0.00088 -0.00093 -0.06122 -0.00508 0.05251 40 1PX 0.00045 0.00546 -0.02393 -0.02909 -0.06414 41 1PY 0.00085 -0.00381 0.21589 0.02949 -0.13564 42 1PZ 0.00090 0.00723 0.05365 -0.04855 0.02833 43 16 O 1S 0.00029 0.00079 -0.06246 -0.00405 0.04777 44 1PX -0.00027 0.00576 -0.19140 -0.04698 0.10276 45 1PY -0.00083 -0.00426 0.05407 0.02714 0.06272 46 1PZ -0.00098 0.00921 0.11657 -0.06751 -0.05690 47 17 S 1S 0.00193 0.00282 0.11294 0.00561 -0.07604 48 1PX 0.00204 -0.00959 -0.01146 0.01432 0.04413 49 1PY 0.00180 0.00689 0.00953 -0.00537 -0.05969 50 1PZ 0.00114 -0.00808 -0.00558 0.03864 -0.01708 51 1D 0 -0.00184 -0.00038 -0.23712 0.64356 0.67814 52 1D+1 -0.00426 0.01190 0.20058 -0.37851 0.48736 53 1D-1 -0.00349 -0.01586 -0.33990 0.44415 -0.48317 54 1D+2 -0.00154 0.00144 0.03710 -0.12862 0.08246 55 1D-2 -0.00130 -0.00415 0.81377 0.46291 -0.04814 56 18 H 1S -0.09816 0.16196 -0.00250 -0.00301 -0.00073 57 19 H 1S -0.23158 -0.52596 0.00039 -0.00584 0.00165 56 57 V V Eigenvalues -- 0.29985 0.33106 1 1 C 1S -0.00290 0.00138 2 1PX -0.00340 -0.00028 3 1PY -0.01376 0.00132 4 1PZ 0.00653 -0.00044 5 2 C 1S 0.00330 0.00056 6 1PX -0.00088 0.00042 7 1PY -0.00166 0.00062 8 1PZ 0.00375 -0.00009 9 3 C 1S 0.00030 0.00057 10 1PX 0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00143 0.00105 13 4 C 1S 0.01044 0.00992 14 1PX -0.01693 -0.01438 15 1PY -0.00527 -0.00402 16 1PZ -0.01611 -0.01949 17 5 H 1S 0.00011 -0.00003 18 6 H 1S 0.00063 -0.00133 19 7 C 1S -0.00032 0.00008 20 1PX 0.00061 -0.00010 21 1PY -0.00030 -0.00008 22 1PZ -0.00129 -0.00007 23 8 C 1S -0.00068 -0.00004 24 1PX 0.00039 -0.00034 25 1PY 0.00011 -0.00012 26 1PZ -0.00017 0.00010 27 9 H 1S -0.00146 0.00099 28 10 C 1S -0.00006 0.00005 29 1PX -0.00015 -0.00010 30 1PY 0.00007 0.00010 31 1PZ 0.00026 -0.00009 32 11 C 1S -0.00024 0.00002 33 1PX 0.00013 -0.00001 34 1PY 0.00028 0.00003 35 1PZ -0.00004 -0.00005 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S 0.00013 0.00000 39 15 O 1S 0.01083 0.08303 40 1PX -0.06221 -0.13171 41 1PY -0.00952 -0.15490 42 1PZ -0.12552 0.01931 43 16 O 1S 0.01614 -0.10329 44 1PX 0.09204 -0.18479 45 1PY -0.01582 -0.14393 46 1PZ 0.11259 0.05087 47 17 S 1S -0.02174 0.01277 48 1PX 0.01507 -0.15753 49 1PY -0.00402 -0.14635 50 1PZ -0.00787 0.03564 51 1D 0 -0.05305 0.05518 52 1D+1 0.62859 -0.35442 53 1D-1 0.63319 -0.14051 54 1D+2 0.38503 0.82855 55 1D-2 0.09794 -0.00134 56 18 H 1S -0.00114 0.00090 57 19 H 1S -0.00592 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX -0.06685 1.08293 3 1PY -0.01290 -0.04000 1.17441 4 1PZ -0.00978 0.03890 0.00715 1.15749 5 2 C 1S 0.31393 0.46208 0.16263 -0.15336 1.08877 6 1PX -0.45802 -0.32952 -0.25844 0.43635 0.01595 7 1PY -0.14880 -0.23889 0.05927 0.02544 0.00353 8 1PZ 0.11806 0.51917 -0.02922 0.54214 0.01261 9 3 C 1S -0.01347 -0.01635 -0.02584 -0.00013 0.28288 10 1PX 0.00571 -0.00249 -0.00265 -0.01905 -0.08584 11 1PY 0.01774 0.03188 0.03149 -0.00558 -0.46573 12 1PZ -0.00492 -0.02559 0.00480 -0.04577 0.06586 13 4 C 1S -0.02337 0.01418 -0.02088 0.01116 -0.01042 14 1PX 0.03054 -0.09527 0.04447 -0.13511 -0.00586 15 1PY 0.01839 -0.03108 0.01605 -0.05906 0.02078 16 1PZ 0.02291 -0.10866 0.04717 -0.22855 -0.01173 17 5 H 1S -0.01000 -0.01205 -0.00586 -0.00368 -0.01412 18 6 H 1S 0.55015 -0.45213 0.46108 0.47583 -0.00589 19 7 C 1S -0.02083 -0.02583 0.01989 0.00927 0.27351 20 1PX 0.01759 0.01282 0.00320 -0.02528 -0.31515 21 1PY 0.00193 -0.02553 -0.00152 0.01293 0.32547 22 1PZ -0.00611 -0.02983 0.00605 -0.02867 0.17399 23 8 C 1S 0.01972 0.03155 0.01060 -0.00118 -0.00899 24 1PX -0.03068 -0.02783 -0.01933 0.02719 0.01651 25 1PY -0.01139 -0.01581 -0.00365 0.00030 0.01340 26 1PZ 0.00673 0.05163 -0.00580 0.05052 -0.00838 27 9 H 1S 0.00842 -0.00565 0.00552 0.00088 0.05114 28 10 C 1S 0.00416 0.00683 0.00385 -0.00304 -0.02467 29 1PX -0.00139 0.00450 -0.00327 0.01422 0.00947 30 1PY 0.00036 -0.00266 -0.00126 0.00056 0.01254 31 1PZ 0.00105 0.01217 -0.00159 0.02277 -0.01308 32 11 C 1S 0.02298 0.02793 0.00287 -0.00743 -0.00141 33 1PX -0.01817 -0.07584 0.01100 -0.06905 0.01417 34 1PY -0.00853 -0.01304 -0.00093 0.00331 -0.00457 35 1PZ 0.03590 -0.06661 0.03841 -0.15992 -0.00983 36 12 H 1S -0.00775 -0.01133 -0.00586 0.00075 0.04041 37 13 H 1S 0.00514 0.00773 0.00118 0.00003 0.00660 38 14 H 1S -0.00759 -0.01229 -0.00105 0.00396 0.05056 39 15 O 1S 0.00576 -0.01832 0.00155 -0.03308 -0.00248 40 1PX -0.01794 0.01107 -0.00048 0.01859 -0.01263 41 1PY 0.01489 -0.02992 0.02559 -0.04544 0.00503 42 1PZ -0.03513 0.03468 -0.02292 0.00744 -0.00824 43 16 O 1S -0.00025 0.00370 0.00189 -0.00687 0.00483 44 1PX -0.02979 0.05043 -0.02363 0.05408 0.01053 45 1PY 0.02015 -0.02669 0.00499 -0.06213 0.00287 46 1PZ -0.05170 0.06759 -0.04611 0.08029 -0.00466 47 17 S 1S 0.00960 -0.04394 0.02678 -0.07123 -0.00579 48 1PX 0.06324 -0.09440 0.06352 -0.18022 0.01287 49 1PY -0.04581 0.09154 -0.02129 0.14913 0.00187 50 1PZ 0.09591 -0.17292 0.09977 -0.21158 0.00516 51 1D 0 -0.00086 -0.00664 0.00880 0.01041 -0.00470 52 1D+1 0.02115 -0.03372 0.02325 -0.04183 -0.00050 53 1D-1 -0.01115 0.01282 -0.00346 0.00930 -0.00156 54 1D+2 0.00797 -0.01002 0.01662 -0.02836 0.00373 55 1D-2 -0.01161 0.02495 -0.01051 0.04108 0.00160 56 18 H 1S 0.00304 0.00264 0.01361 0.00392 -0.01517 57 19 H 1S 0.54952 -0.16699 -0.79247 -0.00510 -0.00500 6 7 8 9 10 6 1PX 0.90552 7 1PY 0.00242 0.92935 8 1PZ -0.04193 0.00571 0.87193 9 3 C 1S 0.10782 0.46477 -0.02160 1.08698 10 1PX 0.12078 -0.13871 0.12725 0.01383 0.99503 11 1PY -0.15457 -0.61295 0.04370 -0.01133 0.00745 12 1PZ 0.14057 0.09131 0.34309 0.01259 0.04874 13 4 C 1S -0.00722 -0.01085 -0.01441 0.31523 -0.34713 14 1PX 0.02441 -0.02209 0.04409 0.35070 -0.04613 15 1PY 0.02996 0.01627 0.01849 -0.35366 0.40478 16 1PZ 0.02956 -0.01709 0.05234 -0.11074 0.36959 17 5 H 1S -0.01811 0.00345 0.01276 0.04010 -0.01192 18 6 H 1S 0.02336 0.01160 0.04285 -0.01459 -0.00767 19 7 C 1S 0.31105 -0.30230 -0.17763 -0.01164 0.00045 20 1PX -0.19615 0.32292 0.29124 0.01340 0.00787 21 1PY 0.32884 -0.22851 -0.18933 -0.02417 0.01457 22 1PZ 0.27167 -0.17250 0.19605 -0.00885 0.00882 23 8 C 1S -0.00540 -0.00964 -0.00362 0.27547 0.39480 24 1PX 0.00432 0.02284 0.00171 -0.40863 -0.40585 25 1PY -0.00731 0.01665 0.00877 -0.14118 -0.17559 26 1PZ -0.01057 -0.00921 -0.01206 0.22374 0.37791 27 9 H 1S 0.01684 0.06802 0.00625 -0.01222 0.01809 28 10 C 1S -0.01573 -0.00077 0.00936 -0.00228 -0.00303 29 1PX -0.02149 0.00266 -0.05818 0.01680 0.00760 30 1PY 0.01530 -0.02150 -0.00840 -0.00538 -0.01115 31 1PZ -0.05545 -0.00701 -0.10294 -0.01017 -0.02695 32 11 C 1S -0.00013 0.00147 0.00280 -0.02494 -0.01486 33 1PX 0.01926 -0.02117 0.01188 0.00198 -0.03112 34 1PY 0.00604 0.00802 -0.00270 -0.01672 -0.02138 35 1PZ 0.01978 0.00462 0.04189 -0.01083 -0.04747 36 12 H 1S 0.01216 0.05804 -0.00042 -0.01692 -0.02679 37 13 H 1S 0.00547 -0.00031 -0.00452 0.05014 0.06147 38 14 H 1S 0.04831 -0.04608 -0.02877 0.00585 0.00546 39 15 O 1S 0.00522 -0.00200 0.00706 -0.00130 0.03018 40 1PX 0.04640 -0.00576 0.08108 -0.00838 0.01023 41 1PY 0.00821 -0.00238 0.02251 0.00748 0.00632 42 1PZ 0.06188 -0.01370 0.12218 -0.00100 0.02388 43 16 O 1S -0.00961 0.00105 -0.00945 0.00018 -0.00233 44 1PX -0.00834 -0.00161 0.00385 0.00153 -0.02393 45 1PY -0.01429 0.00034 -0.02322 -0.00202 0.02955 46 1PZ 0.04995 -0.01088 0.09533 0.00028 -0.02534 47 17 S 1S 0.04056 -0.00689 0.08083 -0.00045 0.00495 48 1PX -0.03054 0.00567 -0.03294 -0.00314 0.03336 49 1PY -0.00686 0.00481 -0.01007 0.00534 -0.06317 50 1PZ -0.05125 0.01121 -0.09939 -0.00280 0.04861 51 1D 0 0.01819 -0.00205 0.02830 0.00031 0.00072 52 1D+1 -0.00942 0.00227 -0.01618 -0.00027 0.00906 53 1D-1 0.01665 -0.00355 0.03197 -0.00044 0.01136 54 1D+2 -0.00754 0.00022 -0.00270 -0.00299 0.01282 55 1D-2 -0.00638 0.00176 -0.01127 -0.00293 -0.00679 56 18 H 1S -0.01394 -0.01750 -0.02005 -0.01392 0.01194 57 19 H 1S 0.01297 -0.01676 0.00697 0.05045 -0.01590 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00802 1.08216 13 4 C 1S 0.33924 0.10126 1.13749 14 1PX 0.37972 0.46179 -0.02483 0.96654 15 1PY -0.22676 -0.01868 0.04820 0.02253 1.06766 16 1PZ -0.07653 0.56403 0.03905 -0.13253 -0.06523 17 5 H 1S -0.05780 0.00999 -0.00654 -0.00778 0.00674 18 6 H 1S 0.01759 -0.02793 0.00272 -0.01558 -0.01664 19 7 C 1S 0.01700 -0.00377 0.02066 0.02437 -0.02180 20 1PX -0.02287 0.01263 -0.02295 -0.00967 0.02819 21 1PY 0.03140 -0.01388 0.02401 0.02883 -0.02097 22 1PZ 0.01560 0.01900 0.00721 0.04585 0.00135 23 8 C 1S 0.11913 -0.22019 -0.01892 -0.02095 -0.00712 24 1PX -0.16332 0.40135 0.00665 0.02552 -0.00384 25 1PY 0.03799 0.09706 -0.01132 0.00897 -0.00566 26 1PZ 0.08631 0.13230 -0.01187 0.01917 0.01952 27 9 H 1S -0.00817 -0.01444 0.55478 0.11447 0.77340 28 10 C 1S -0.00119 0.00454 0.02354 0.02281 -0.01521 29 1PX 0.01448 -0.03158 -0.01660 -0.06897 -0.00301 30 1PY 0.00448 0.00796 0.02232 0.02364 -0.01584 31 1PZ -0.01132 -0.03188 0.02479 -0.08820 -0.04644 32 11 C 1S 0.00873 0.00858 0.00401 0.00488 -0.00632 33 1PX -0.00781 -0.05156 0.00214 -0.01448 -0.00584 34 1PY -0.00798 0.01307 0.00039 0.00185 -0.00328 35 1PZ 0.01090 -0.10882 0.00804 -0.02809 -0.01557 36 12 H 1S 0.00001 0.01404 -0.01189 -0.00805 0.01020 37 13 H 1S 0.01787 -0.03537 -0.00659 -0.00744 0.00555 38 14 H 1S -0.00079 -0.00375 0.00550 0.00661 -0.00398 39 15 O 1S 0.00657 0.05917 -0.00929 -0.02941 -0.01447 40 1PX 0.00013 0.02288 0.03923 -0.11965 -0.05401 41 1PY 0.00744 0.02028 0.02070 -0.06993 -0.01279 42 1PZ 0.00517 0.04779 0.02594 -0.15459 -0.06277 43 16 O 1S -0.00203 -0.00450 0.00165 0.00293 0.00131 44 1PX -0.00525 -0.04483 0.00517 0.00609 0.00185 45 1PY -0.00093 0.05040 -0.00991 0.00811 0.00193 46 1PZ -0.00128 -0.04865 0.00803 -0.04003 -0.01699 47 17 S 1S 0.00349 0.01328 0.01086 -0.05896 -0.02214 48 1PX -0.00256 0.05998 -0.00328 0.00490 0.00303 49 1PY -0.00589 -0.10720 0.02829 -0.01472 -0.00231 50 1PZ 0.00813 0.09286 -0.02219 0.06376 0.02526 51 1D 0 0.00236 0.00236 0.00167 -0.02177 -0.01060 52 1D+1 0.00258 0.01887 -0.00390 0.00339 0.00064 53 1D-1 0.00197 0.01968 -0.00315 -0.01661 -0.00766 54 1D+2 -0.00141 0.01960 -0.00206 -0.00993 -0.00414 55 1D-2 -0.00462 -0.01795 0.00208 0.01252 0.00753 56 18 H 1S -0.02411 -0.00599 0.55932 -0.61348 -0.16712 57 19 H 1S -0.06756 0.00889 0.00983 -0.01074 -0.00590 16 17 18 19 20 16 1PZ 0.91759 17 5 H 1S -0.00233 0.83942 18 6 H 1S -0.01261 0.00380 0.82144 19 7 C 1S 0.00126 0.56826 0.04982 1.11340 20 1PX 0.02127 -0.16794 -0.05528 -0.02415 1.01334 21 1PY 0.00348 -0.77530 0.04034 -0.06220 0.01871 22 1PZ 0.04759 0.08108 0.00937 0.00725 0.03326 23 8 C 1S 0.01320 0.00865 0.00436 -0.02110 -0.00154 24 1PX 0.00920 -0.00228 -0.00361 0.00477 -0.07419 25 1PY -0.00502 -0.00356 -0.00290 0.01341 0.00324 26 1PZ 0.04313 0.00045 0.00742 -0.00128 -0.10635 27 9 H 1S -0.22010 0.00930 -0.00043 -0.00819 0.00885 28 10 C 1S -0.00742 0.04762 -0.00204 0.00140 -0.00531 29 1PX -0.07025 -0.01753 0.00702 0.00897 0.00501 30 1PY -0.00560 -0.07092 0.00241 0.00441 0.02326 31 1PZ -0.15379 0.00732 0.01097 -0.00269 -0.02074 32 11 C 1S -0.00155 -0.01507 -0.00611 0.31378 0.42426 33 1PX -0.01730 0.01200 0.00174 -0.43524 -0.26103 34 1PY -0.00087 -0.00208 0.00146 -0.14388 -0.19432 35 1PZ -0.03700 -0.00473 -0.01836 0.21743 0.57345 36 12 H 1S -0.00325 0.01116 -0.00294 0.00789 -0.00001 37 13 H 1S 0.00347 -0.01187 0.00082 0.03949 0.04685 38 14 H 1S 0.00052 -0.01474 0.01036 -0.02009 -0.01659 39 15 O 1S -0.04738 -0.00045 -0.00353 0.00119 0.00261 40 1PX -0.16394 -0.00116 -0.01256 0.00200 0.00062 41 1PY -0.08640 -0.00015 0.00383 0.00037 0.00217 42 1PZ -0.20567 -0.00226 -0.03781 -0.00026 -0.00100 43 16 O 1S 0.00812 0.00014 0.00002 -0.00035 0.00004 44 1PX 0.01958 -0.00025 -0.00955 -0.00348 -0.00511 45 1PY 0.00765 0.00007 -0.00262 0.00086 0.00448 46 1PZ -0.05007 -0.00146 -0.02629 -0.00401 -0.00503 47 17 S 1S -0.08661 -0.00060 0.00039 0.00229 0.00203 48 1PX 0.00874 0.00107 0.00782 0.00417 0.00794 49 1PY -0.00499 0.00017 0.00672 -0.00259 -0.00871 50 1PZ 0.05770 0.00150 0.06626 0.00741 0.01209 51 1D 0 -0.03032 -0.00021 0.00873 0.00096 -0.00094 52 1D+1 -0.00280 0.00025 0.01162 0.00131 0.00230 53 1D-1 -0.03184 -0.00053 -0.00952 0.00013 0.00011 54 1D+2 -0.01049 0.00000 0.00066 0.00031 0.00153 55 1D-2 0.02398 0.00017 0.00094 -0.00067 -0.00222 56 18 H 1S 0.49683 -0.00247 0.04286 0.00351 -0.00319 57 19 H 1S -0.00547 0.01838 0.01838 -0.01888 0.01330 21 22 23 24 25 21 1PY 1.07768 22 1PZ -0.01061 1.05533 23 8 C 1S -0.01509 0.00093 1.10996 24 1PX 0.00829 -0.10980 0.00839 0.96136 25 1PY 0.00655 -0.00248 0.06828 0.01265 1.05514 26 1PZ -0.00238 -0.23133 -0.00671 -0.00562 -0.00502 27 9 H 1S -0.01159 -0.00471 -0.01832 0.01957 0.00815 28 10 C 1S -0.01281 0.00326 0.31372 0.31876 -0.35383 29 1PX -0.00469 -0.01956 -0.33566 -0.03072 0.32927 30 1PY 0.01955 -0.01122 0.33886 0.32720 -0.22886 31 1PZ 0.00473 -0.02229 0.17332 0.46876 -0.16647 32 11 C 1S 0.16763 -0.21144 0.00214 0.00123 0.01137 33 1PX -0.19680 0.57212 0.00681 0.01051 0.00984 34 1PY 0.04919 0.09307 -0.00439 -0.01576 0.01811 35 1PZ 0.09483 0.59771 -0.00044 0.00691 -0.00654 36 12 H 1S 0.00269 -0.00024 0.56936 0.14334 0.78276 37 13 H 1S 0.01825 -0.02255 -0.01779 -0.00424 0.01425 38 14 H 1S -0.00986 0.00834 0.03964 0.03434 -0.03879 39 15 O 1S 0.00172 0.00891 0.00088 0.00226 -0.00061 40 1PX 0.00323 0.00796 0.00587 0.00890 -0.00275 41 1PY 0.00000 0.00523 -0.00018 0.00363 0.00030 42 1PZ 0.00172 -0.00124 0.00503 0.01359 -0.00153 43 16 O 1S -0.00055 -0.00143 0.00037 -0.00119 -0.00015 44 1PX -0.00368 -0.02050 0.00054 -0.00364 -0.00003 45 1PY 0.00091 0.01110 0.00028 0.00055 -0.00028 46 1PZ -0.00267 -0.01916 0.00136 0.00592 -0.00022 47 17 S 1S 0.00337 0.01258 0.00225 0.00700 -0.00106 48 1PX 0.00356 0.02631 0.00210 -0.00215 -0.00129 49 1PY -0.00360 -0.02655 -0.00003 -0.00341 0.00033 50 1PZ 0.00525 0.04273 -0.00212 -0.00706 0.00002 51 1D 0 0.00086 0.00064 0.00044 0.00315 -0.00006 52 1D+1 0.00100 0.00761 -0.00038 0.00044 0.00013 53 1D-1 0.00057 0.00111 0.00065 0.00301 -0.00029 54 1D+2 0.00008 0.00323 0.00112 0.00079 -0.00046 55 1D-2 -0.00091 -0.00688 0.00042 -0.00276 -0.00022 56 18 H 1S 0.00443 0.00124 0.05164 -0.06511 -0.01258 57 19 H 1S -0.01601 -0.00694 -0.00591 0.00926 0.00446 26 27 28 29 30 26 1PZ 0.94335 27 9 H 1S -0.00379 0.85223 28 10 C 1S -0.16203 0.00406 1.10554 29 1PX 0.46647 -0.00404 0.06157 1.06683 30 1PY -0.16843 0.00159 0.01328 0.01784 0.98728 31 1PZ 0.64886 0.00334 -0.03206 -0.00196 -0.01008 32 11 C 1S -0.00038 -0.00145 0.26755 -0.10446 -0.46474 33 1PX 0.01116 -0.00085 0.08666 0.11435 -0.14723 34 1PY 0.00797 0.00102 0.46770 -0.14785 -0.63398 35 1PZ 0.02950 -0.00537 -0.04185 0.12908 0.06942 36 12 H 1S -0.07455 0.01977 -0.01842 0.01466 -0.01097 37 13 H 1S 0.00139 -0.00373 0.57190 0.68598 0.20674 38 14 H 1S -0.01774 -0.00081 -0.01998 0.00604 0.02577 39 15 O 1S 0.00890 0.00146 0.00019 -0.01034 0.00044 40 1PX 0.03816 0.00822 -0.00069 -0.00620 -0.00024 41 1PY 0.00693 0.00553 0.00040 -0.00355 0.00040 42 1PZ 0.04358 0.00530 -0.00038 -0.00665 -0.00010 43 16 O 1S -0.00110 0.00079 0.00000 0.00053 -0.00016 44 1PX -0.00592 -0.00047 0.00010 0.01046 -0.00068 45 1PY 0.00289 -0.00377 -0.00008 -0.01072 0.00008 46 1PZ 0.01556 -0.00341 -0.00018 0.01218 -0.00050 47 17 S 1S 0.02185 0.00534 -0.00020 -0.00348 0.00038 48 1PX 0.00409 0.00481 -0.00012 -0.01494 0.00020 49 1PY -0.00860 0.01380 0.00004 0.02065 -0.00067 50 1PZ -0.01966 0.00758 0.00052 -0.02220 0.00116 51 1D 0 0.00749 -0.00337 -0.00007 0.00025 0.00009 52 1D+1 -0.00042 0.00051 0.00014 -0.00416 0.00026 53 1D-1 0.00860 -0.00066 -0.00002 -0.00334 0.00008 54 1D+2 0.00542 -0.00228 -0.00009 -0.00374 -0.00015 55 1D-2 -0.00396 0.00414 -0.00021 0.00368 -0.00037 56 18 H 1S 0.02044 -0.00801 -0.00793 0.00977 -0.00750 57 19 H 1S -0.00346 0.00397 -0.00131 0.00104 -0.00156 31 32 33 34 35 31 1PZ 1.06147 32 11 C 1S 0.05167 1.10838 33 1PX 0.12790 0.05070 0.99902 34 1PY 0.07204 -0.03947 -0.03975 1.00227 35 1PZ 0.30395 -0.02648 -0.03619 0.02006 0.94548 36 12 H 1S -0.00790 0.04822 0.01133 0.07231 -0.00686 37 13 H 1S -0.34802 -0.01802 -0.00067 -0.01972 0.00087 38 14 H 1S -0.00273 0.57050 0.54116 -0.52108 -0.27340 39 15 O 1S -0.02028 -0.00009 -0.00257 -0.00012 -0.00552 40 1PX -0.01406 -0.00037 -0.01818 -0.00036 -0.03656 41 1PY -0.00630 0.00026 -0.00491 0.00005 -0.00944 42 1PZ -0.01521 0.00057 -0.02757 -0.00034 -0.05295 43 16 O 1S 0.00093 0.00016 0.00104 -0.00007 0.00288 44 1PX 0.02034 0.00071 0.00034 -0.00026 0.00360 45 1PY -0.02150 -0.00003 0.00191 -0.00010 0.00388 46 1PZ 0.02308 0.00075 -0.01867 -0.00021 -0.03481 47 17 S 1S -0.00739 0.00022 -0.01709 -0.00018 -0.03402 48 1PX -0.03001 -0.00004 0.00158 -0.00027 0.00339 49 1PY 0.04101 0.00011 0.00443 0.00017 0.00991 50 1PZ -0.04180 -0.00124 0.02134 0.00013 0.03762 51 1D 0 0.00036 -0.00010 -0.00555 0.00007 -0.01159 52 1D+1 -0.00770 -0.00015 0.00250 0.00011 0.00442 53 1D-1 -0.00693 0.00011 -0.00667 -0.00008 -0.01312 54 1D+2 -0.00787 0.00008 -0.00110 -0.00011 -0.00150 55 1D-2 0.00664 -0.00009 0.00302 -0.00011 0.00629 56 18 H 1S -0.00518 -0.00227 0.00461 -0.00289 0.00942 57 19 H 1S -0.00063 0.00472 -0.00719 0.00015 -0.00020 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S -0.01429 0.84552 38 14 H 1S -0.01430 -0.01126 0.85873 39 15 O 1S -0.00051 0.00020 0.00041 1.88482 40 1PX 0.00018 0.00140 0.00061 0.08252 1.62238 41 1PY -0.00042 -0.00012 0.00003 0.21817 -0.14135 42 1PZ -0.00091 0.00113 -0.00014 -0.01624 -0.05341 43 16 O 1S 0.00015 0.00011 -0.00019 0.04256 0.06755 44 1PX 0.00049 0.00014 -0.00114 0.06487 0.06172 45 1PY -0.00002 0.00020 0.00021 -0.07692 0.26406 46 1PZ 0.00001 0.00037 -0.00103 -0.05428 -0.08072 47 17 S 1S -0.00058 0.00056 0.00057 0.05192 -0.13723 48 1PX -0.00020 0.00063 0.00078 0.10929 0.39218 49 1PY 0.00096 -0.00021 -0.00089 0.32588 -0.41351 50 1PZ -0.00094 -0.00068 0.00189 0.03462 -0.00049 51 1D 0 -0.00021 0.00006 0.00020 -0.06598 -0.00838 52 1D+1 -0.00020 -0.00016 0.00030 -0.00549 -0.04431 53 1D-1 -0.00035 0.00020 0.00008 -0.01072 -0.01406 54 1D+2 -0.00003 0.00031 -0.00004 -0.05013 0.27388 55 1D-2 0.00038 0.00016 -0.00021 0.09104 0.13272 56 18 H 1S 0.00435 0.01087 0.00041 -0.00457 -0.00091 57 19 H 1S 0.00903 -0.00016 -0.00414 0.00501 -0.00715 41 42 43 44 45 41 1PY 1.50553 42 1PZ 0.01903 1.62599 43 16 O 1S -0.07504 -0.04434 1.87490 44 1PX -0.06682 -0.16114 -0.23087 1.49502 45 1PY 0.10463 -0.05422 -0.09835 -0.12707 1.62543 46 1PZ 0.11901 -0.22071 0.07416 0.02047 0.02700 47 17 S 1S -0.14129 0.03053 0.06716 0.14880 0.13386 48 1PX -0.29714 0.02154 -0.32784 -0.46102 -0.38070 49 1PY -0.57079 -0.04561 -0.10313 -0.25005 0.42830 50 1PZ -0.13825 0.57901 0.11882 0.42695 0.15159 51 1D 0 0.20344 0.00862 -0.05292 -0.12531 0.04258 52 1D+1 0.01424 0.15403 -0.04557 -0.17356 -0.07171 53 1D-1 0.01288 0.23790 -0.02388 -0.13343 0.02736 54 1D+2 0.06456 -0.01047 0.04772 0.03606 0.27648 55 1D-2 -0.35162 -0.05047 0.08511 0.30130 -0.17046 56 18 H 1S 0.01001 0.01230 0.00241 0.01063 -0.00880 57 19 H 1S -0.01420 -0.00058 0.00019 -0.00190 0.00628 46 47 48 49 50 46 1PZ 1.63774 47 17 S 1S -0.00662 1.88051 48 1PX 0.37211 0.14687 0.80203 49 1PY 0.08192 -0.16448 -0.06076 0.82767 50 1PZ 0.46743 -0.15683 -0.03570 0.03410 0.81832 51 1D 0 0.19211 0.09422 0.07389 -0.08244 -0.02217 52 1D+1 -0.16035 0.02708 0.06198 -0.01708 -0.05481 53 1D-1 -0.09067 0.03319 0.02106 0.01225 0.01415 54 1D+2 -0.09571 -0.00505 -0.07129 -0.06764 0.01415 55 1D-2 -0.17836 -0.15348 -0.05435 0.06060 0.07150 56 18 H 1S 0.01089 0.00506 -0.00539 0.03018 -0.01890 57 19 H 1S -0.00005 0.00030 0.00338 -0.01817 0.00546 51 52 53 54 55 51 1D 0 0.07276 52 1D+1 0.00432 0.05373 53 1D-1 0.00920 0.03960 0.04772 54 1D+2 0.00038 -0.01441 0.00166 0.09633 55 1D-2 -0.11013 -0.02987 -0.03322 -0.00365 0.20285 56 18 H 1S 0.00078 -0.00524 -0.00656 -0.00331 0.00362 57 19 H 1S -0.00589 -0.00117 -0.00448 -0.00686 0.00008 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00050 0.82333 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12854 2 1PX 0.00000 1.08293 3 1PY 0.00000 0.00000 1.17441 4 1PZ 0.00000 0.00000 0.00000 1.15749 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08877 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90552 7 1PY 0.00000 0.92935 8 1PZ 0.00000 0.00000 0.87193 9 3 C 1S 0.00000 0.00000 0.00000 1.08698 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99503 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00000 1.08216 13 4 C 1S 0.00000 0.00000 1.13749 14 1PX 0.00000 0.00000 0.00000 0.96654 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06766 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.91759 17 5 H 1S 0.00000 0.83942 18 6 H 1S 0.00000 0.00000 0.82144 19 7 C 1S 0.00000 0.00000 0.00000 1.11340 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01334 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.07768 22 1PZ 0.00000 1.05533 23 8 C 1S 0.00000 0.00000 1.10996 24 1PX 0.00000 0.00000 0.00000 0.96136 25 1PY 0.00000 0.00000 0.00000 0.00000 1.05514 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94335 27 9 H 1S 0.00000 0.85223 28 10 C 1S 0.00000 0.00000 1.10554 29 1PX 0.00000 0.00000 0.00000 1.06683 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98728 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.06147 32 11 C 1S 0.00000 1.10838 33 1PX 0.00000 0.00000 0.99902 34 1PY 0.00000 0.00000 0.00000 1.00227 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.94548 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S 0.00000 0.84552 38 14 H 1S 0.00000 0.00000 0.85873 39 15 O 1S 0.00000 0.00000 0.00000 1.88482 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62238 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50553 42 1PZ 0.00000 1.62599 43 16 O 1S 0.00000 0.00000 1.87490 44 1PX 0.00000 0.00000 0.00000 1.49502 45 1PY 0.00000 0.00000 0.00000 0.00000 1.62543 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63774 47 17 S 1S 0.00000 1.88051 48 1PX 0.00000 0.00000 0.80203 49 1PY 0.00000 0.00000 0.00000 0.82767 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.81832 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07276 52 1D+1 0.00000 0.05373 53 1D-1 0.00000 0.00000 0.04772 54 1D+2 0.00000 0.00000 0.00000 0.09633 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20285 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00000 0.82333 Gross orbital populations: 1 1 1 C 1S 1.12854 2 1PX 1.08293 3 1PY 1.17441 4 1PZ 1.15749 5 2 C 1S 1.08877 6 1PX 0.90552 7 1PY 0.92935 8 1PZ 0.87193 9 3 C 1S 1.08698 10 1PX 0.99503 11 1PY 0.97831 12 1PZ 1.08216 13 4 C 1S 1.13749 14 1PX 0.96654 15 1PY 1.06766 16 1PZ 0.91759 17 5 H 1S 0.83942 18 6 H 1S 0.82144 19 7 C 1S 1.11340 20 1PX 1.01334 21 1PY 1.07768 22 1PZ 1.05533 23 8 C 1S 1.10996 24 1PX 0.96136 25 1PY 1.05514 26 1PZ 0.94335 27 9 H 1S 0.85223 28 10 C 1S 1.10554 29 1PX 1.06683 30 1PY 0.98728 31 1PZ 1.06147 32 11 C 1S 1.10838 33 1PX 0.99902 34 1PY 1.00227 35 1PZ 0.94548 36 12 H 1S 0.85668 37 13 H 1S 0.84552 38 14 H 1S 0.85873 39 15 O 1S 1.88482 40 1PX 1.62238 41 1PY 1.50553 42 1PZ 1.62599 43 16 O 1S 1.87490 44 1PX 1.49502 45 1PY 1.62543 46 1PZ 1.63774 47 17 S 1S 1.88051 48 1PX 0.80203 49 1PY 0.82767 50 1PZ 0.81832 51 1D 0 0.07276 52 1D+1 0.05373 53 1D-1 0.04772 54 1D+2 0.09633 55 1D-2 0.20285 56 18 H 1S 0.85241 57 19 H 1S 0.82333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543363 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839421 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821442 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259755 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069813 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852232 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221118 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638720 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801921 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823328 Mulliken charges: 1 1 C -0.543363 2 C 0.204439 3 C -0.142478 4 C -0.089284 5 H 0.160579 6 H 0.178558 7 C -0.259755 8 C -0.069813 9 H 0.147768 10 C -0.221118 11 C -0.055145 12 H 0.143322 13 H 0.154480 14 H 0.141271 15 O -0.638720 16 O -0.633084 17 S 1.198079 18 H 0.147593 19 H 0.176672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188134 2 C 0.204439 3 C -0.142478 4 C 0.206076 7 C -0.099177 8 C 0.073509 10 C -0.066638 11 C 0.086127 15 O -0.638720 16 O -0.633084 17 S 1.198079 APT charges: 1 1 C -0.885262 2 C 0.488694 3 C -0.430042 4 C 0.039195 5 H 0.183921 6 H 0.186773 7 C -0.407665 8 C 0.039145 9 H 0.185766 10 C -0.438903 11 C 0.118450 12 H 0.161253 13 H 0.200993 14 H 0.172894 15 O -0.536385 16 O -0.835684 17 S 1.399700 18 H 0.129428 19 H 0.227711 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.470778 2 C 0.488694 3 C -0.430042 4 C 0.354389 7 C -0.223744 8 C 0.200399 10 C -0.237910 11 C 0.291344 15 O -0.536385 16 O -0.835684 17 S 1.399700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5584 Z= -0.3823 Tot= 2.8980 N-N= 3.373098729233D+02 E-N=-6.031368935782D+02 KE=-3.430461045676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168763 -0.903603 2 O -1.101660 -1.079757 3 O -1.080597 -0.893147 4 O -1.018435 -1.014076 5 O -0.992418 -1.003333 6 O -0.905666 -0.908849 7 O -0.848881 -0.859789 8 O -0.775879 -0.777235 9 O -0.747664 -0.660341 10 O -0.716784 -0.679467 11 O -0.636841 -0.621375 12 O -0.613519 -0.578989 13 O -0.593744 -0.609629 14 O -0.561403 -0.453602 15 O -0.544897 -0.420569 16 O -0.540176 -0.425859 17 O -0.531505 -0.525533 18 O -0.518632 -0.427147 19 O -0.513101 -0.530796 20 O -0.496810 -0.469564 21 O -0.481657 -0.445796 22 O -0.457789 -0.442626 23 O -0.443678 -0.332495 24 O -0.436200 -0.436581 25 O -0.427632 -0.277601 26 O -0.401397 -0.384088 27 O -0.380393 -0.366208 28 O -0.343887 -0.288614 29 O -0.312840 -0.335634 30 V -0.038800 -0.289087 31 V -0.013141 -0.177879 32 V 0.022817 -0.163340 33 V 0.030644 -0.239093 34 V 0.040722 -0.195845 35 V 0.088671 -0.205781 36 V 0.100912 -0.068967 37 V 0.138655 -0.214492 38 V 0.140127 -0.210255 39 V 0.156076 -0.225793 40 V 0.165502 -0.197083 41 V 0.179605 -0.216203 42 V 0.185524 -0.207824 43 V 0.189877 -0.214380 44 V 0.203165 -0.217385 45 V 0.205708 -0.239002 46 V 0.209857 -0.244531 47 V 0.210896 -0.255933 48 V 0.212379 -0.238404 49 V 0.219712 -0.221991 50 V 0.221240 -0.212571 51 V 0.222698 -0.224477 52 V 0.234474 -0.256056 53 V 0.279208 -0.063794 54 V 0.288613 -0.119634 55 V 0.294504 -0.095710 56 V 0.299850 -0.102744 57 V 0.331058 -0.035805 Total kinetic energy from orbitals=-3.430461045676D+01 Exact polarizability: 159.938 11.117 117.260 -17.484 0.056 47.186 Approx polarizability: 127.234 14.943 106.592 -18.836 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.1809 -1.0609 -0.2856 -0.0467 0.6219 1.0657 Low frequencies --- 2.0696 66.1195 95.9574 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2526298 37.4008519 41.2914770 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.1809 66.1194 95.9574 Red. masses -- 7.2552 7.5115 5.8427 Frc consts -- 0.5272 0.0193 0.0317 IR Inten -- 33.3013 3.0327 0.9216 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 0.27 -0.02 0.07 0.13 0.04 -0.07 -0.15 2 6 0.00 -0.02 0.06 -0.01 0.03 0.12 0.06 -0.05 -0.09 3 6 0.02 0.06 0.06 -0.01 0.01 0.03 0.02 -0.04 -0.13 4 6 0.31 0.10 0.29 0.03 0.04 0.10 0.04 -0.05 -0.03 5 1 0.00 -0.02 -0.03 0.00 -0.01 0.29 0.24 -0.04 0.21 6 1 -0.04 0.06 -0.07 -0.03 0.11 0.08 0.01 -0.09 -0.17 7 6 0.02 -0.02 -0.02 -0.04 -0.01 0.14 0.18 -0.04 0.12 8 6 0.05 0.01 -0.01 -0.10 -0.03 -0.16 -0.01 -0.03 -0.17 9 1 0.39 0.14 0.47 0.01 0.03 0.07 0.01 -0.05 -0.02 10 6 0.01 0.01 -0.02 -0.16 -0.06 -0.21 0.11 -0.02 0.03 11 6 -0.01 -0.02 -0.01 -0.11 -0.05 -0.03 0.22 -0.02 0.22 12 1 0.05 0.01 -0.02 -0.12 -0.04 -0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 -0.23 -0.09 -0.38 0.11 0.00 0.04 14 1 0.00 0.00 -0.03 -0.14 -0.08 -0.04 0.34 -0.01 0.43 15 8 -0.23 -0.06 -0.24 -0.04 0.11 0.24 -0.18 0.11 0.16 16 8 -0.02 -0.05 -0.02 0.12 -0.22 -0.34 -0.09 -0.04 -0.03 17 16 -0.12 0.04 -0.11 0.13 0.06 0.00 -0.13 0.10 0.00 18 1 -0.02 0.04 -0.14 0.12 0.06 0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 -0.04 0.07 0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7103 158.2564 218.1696 Red. masses -- 5.0051 13.1346 5.5429 Frc consts -- 0.0342 0.1938 0.1554 IR Inten -- 3.9443 6.9468 38.7695 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 2 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 3 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 4 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 5 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 6 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 7 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 8 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 9 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 10 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 11 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 12 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 13 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.07 0.25 14 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 15 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 16 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 17 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 18 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 19 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2546 291.7996 303.8790 Red. masses -- 3.7027 10.5264 10.9456 Frc consts -- 0.1249 0.5281 0.5955 IR Inten -- 8.2980 42.1121 109.5755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.09 0.07 0.19 0.05 0.12 0.18 2 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 3 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 4 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 5 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 6 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 7 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 8 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 9 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 10 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 11 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.23 0.09 17 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.13 0.24 19 1 0.00 0.00 -0.16 0.11 0.08 0.44 -0.03 0.15 0.33 10 11 12 A A A Frequencies -- 348.0421 419.6564 436.5346 Red. masses -- 2.7365 2.6537 2.5805 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.4887 4.4398 8.3166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 2 6 0.05 -0.01 -0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 3 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 5 1 0.04 -0.03 0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 6 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 7 6 0.03 -0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 8 6 0.04 0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 9 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 0.20 0.02 0.09 10 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 0.07 0.05 0.12 11 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 0.24 0.07 0.47 14 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2245 489.3744 558.2110 Red. masses -- 2.8232 4.8019 6.7802 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6221 0.5086 1.3798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 2 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 3 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 4 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 5 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 6 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 7 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 8 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 9 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 10 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 11 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5084 712.6394 747.3213 Red. masses -- 1.4187 1.7299 1.1262 Frc consts -- 0.4184 0.5176 0.3706 IR Inten -- 21.3630 0.6901 7.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 2 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 5 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 6 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 7 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 9 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 10 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 11 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.29 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7754 822.3714 855.4781 Red. masses -- 1.2852 5.2361 2.8854 Frc consts -- 0.5014 2.0864 1.2442 IR Inten -- 51.7804 5.3649 28.4163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 2 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 4 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 5 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 6 1 0.15 -0.08 0.23 0.34 0.16 0.01 0.10 -0.18 0.15 7 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 8 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 9 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 10 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 11 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.02 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.4333 897.8453 945.4942 Red. masses -- 4.4249 1.6047 1.5382 Frc consts -- 2.0810 0.7622 0.8102 IR Inten -- 83.9143 16.7409 6.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 2 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 3 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 4 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 5 1 -0.03 -0.13 -0.34 0.31 -0.04 0.53 -0.08 0.09 -0.02 6 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 7 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 8 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 9 1 0.06 0.17 0.29 -0.03 0.06 0.10 -0.24 0.12 0.20 10 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 11 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.00 0.03 0.11 14 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6417 962.5779 985.6897 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0096 1.4695 3.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 5 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 6 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 7 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 8 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 9 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 10 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 11 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 14 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5028 1058.0244 1106.3745 Red. masses -- 1.3831 1.2670 1.7929 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.6450 19.8047 4.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.01 -0.02 0.01 0.08 0.01 0.09 0.01 0.01 -0.01 5 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 6 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 0.06 0.02 0.02 7 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 8 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 9 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 10 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 12 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 13 1 -0.01 0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 14 1 -0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 15 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 17 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9234 1178.5911 1194.4509 Red. masses -- 1.3697 11.5739 1.0587 Frc consts -- 1.0989 9.4723 0.8899 IR Inten -- 11.9617 266.7052 1.8173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 0.01 0.00 2 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 0.01 -0.04 -0.01 3 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 0.04 0.05 0.06 -0.01 0.00 0.00 5 1 -0.29 0.02 0.15 0.11 -0.02 -0.06 0.24 -0.08 -0.12 6 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 -0.03 -0.03 0.01 7 6 -0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 0.01 0.01 9 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 0.03 0.00 -0.01 10 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 0.27 -0.05 -0.14 13 1 -0.13 0.53 0.07 0.05 -0.21 -0.02 -0.14 0.63 0.08 14 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 -0.36 -0.48 0.18 15 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 0.03 -0.01 -0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4462 1301.9657 1322.5905 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0069 27.0828 23.0371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 2 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 5 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 6 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 7 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 8 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 9 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 10 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 11 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6764 1382.1894 1448.1111 Red. masses -- 1.9047 1.9546 6.5223 Frc consts -- 2.0747 2.2001 8.0586 IR Inten -- 7.1976 14.5047 16.7436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 2 6 -0.04 0.09 0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 4 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 0.05 0.01 -0.02 5 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 -0.07 -0.02 0.04 6 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 7 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 8 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 9 1 -0.27 0.03 0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 10 6 -0.03 0.07 0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 11 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 12 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 14 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.8187 1651.1241 1658.8630 Red. masses -- 8.3387 9.6261 9.8553 Frc consts -- 12.1537 15.4618 15.9787 IR Inten -- 140.2416 98.3649 18.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 2 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 5 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.04 6 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 7 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 8 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 9 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 10 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 11 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 14 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.04 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2833 2707.7643 2709.9314 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6513 34.7871 63.6021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 2 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 5 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 6 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 7 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 10 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8998 2746.8399 2756.4951 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6052 50.1735 71.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 6 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 7 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 8 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 10 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2315 2765.5651 2775.9934 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2060 209.5312 111.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 6 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 7 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 10 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.351612612.585063049.03580 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01119 0.69079 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.7 (Joules/Mol) 82.76737 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.06 154.97 227.70 313.90 (Kelvin) 344.23 419.83 437.21 500.75 603.79 628.08 644.89 704.10 803.14 1017.95 1025.33 1075.23 1170.84 1183.21 1230.84 1285.45 1291.80 1360.35 1374.95 1384.93 1418.19 1497.05 1522.26 1591.82 1678.94 1695.73 1718.55 1829.33 1873.24 1902.91 1956.27 1988.66 2083.51 2262.93 2375.60 2386.73 2495.24 3895.86 3898.98 3947.85 3952.09 3965.98 3972.79 3979.03 3994.03 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095802 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.263 27.871 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.859068D-44 -44.065972 -101.465651 Total V=0 0.400740D+17 16.602862 38.229504 Vib (Bot) 0.104850D-57 -57.979431 -133.502573 Vib (Bot) 1 0.312084D+01 0.494272 1.138104 Vib (Bot) 2 0.214038D+01 0.330490 0.760982 Vib (Bot) 3 0.190242D+01 0.279307 0.643127 Vib (Bot) 4 0.127814D+01 0.106578 0.245404 Vib (Bot) 5 0.907344D+00 -0.042228 -0.097233 Vib (Bot) 6 0.819827D+00 -0.086278 -0.198662 Vib (Bot) 7 0.654714D+00 -0.183948 -0.423557 Vib (Bot) 8 0.624458D+00 -0.204497 -0.470872 Vib (Bot) 9 0.530779D+00 -0.275086 -0.633409 Vib (Bot) 10 0.418522D+00 -0.378282 -0.871025 Vib (Bot) 11 0.397098D+00 -0.401102 -0.923572 Vib (Bot) 12 0.383143D+00 -0.416639 -0.959346 Vib (Bot) 13 0.338997D+00 -0.469804 -1.081764 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.489107D+03 2.689404 6.192582 Vib (V=0) 1 0.366064D+01 0.563557 1.297639 Vib (V=0) 2 0.269800D+01 0.431042 0.992511 Vib (V=0) 3 0.246703D+01 0.392174 0.903015 Vib (V=0) 4 0.187246D+01 0.272412 0.627251 Vib (V=0) 5 0.153599D+01 0.186388 0.429175 Vib (V=0) 6 0.146027D+01 0.164433 0.378621 Vib (V=0) 7 0.132380D+01 0.121823 0.280508 Vib (V=0) 8 0.129997D+01 0.113932 0.262339 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113850D+01 0.056334 0.129715 Vib (V=0) 12 0.112992D+01 0.053048 0.122146 Vib (V=0) 13 0.110409D+01 0.043003 0.099017 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957071D+06 5.980944 13.771633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031402 0.000009760 0.000008189 2 6 -0.000036090 -0.000013542 0.000007678 3 6 -0.000010803 0.000021414 0.000005983 4 6 0.000026114 -0.000004475 0.000009864 5 1 -0.000000154 0.000000137 0.000000240 6 1 -0.000007031 -0.000001389 -0.000015259 7 6 0.000008636 -0.000003535 -0.000008748 8 6 0.000005741 -0.000001927 -0.000005322 9 1 0.000001437 0.000000137 0.000000878 10 6 -0.000001404 0.000008198 0.000000386 11 6 -0.000005764 -0.000006676 0.000002799 12 1 -0.000000024 0.000000029 0.000000084 13 1 -0.000000116 -0.000000113 0.000000076 14 1 0.000000261 0.000000018 0.000000258 15 8 -0.000021371 -0.000020767 -0.000011497 16 8 0.000005151 0.000002279 -0.000007598 17 16 0.000014479 0.000001473 0.000026927 18 1 -0.000002142 -0.000001163 -0.000004216 19 1 -0.000008322 0.000010141 -0.000010722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036090 RMS 0.000011186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056933 RMS 0.000014050 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04657 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02519 0.02689 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06190 0.07600 0.07984 0.08864 Eigenvalues --- 0.09857 0.10363 0.10808 0.10943 0.11154 Eigenvalues --- 0.11248 0.13809 0.14800 0.14982 0.16397 Eigenvalues --- 0.19355 0.22326 0.25536 0.26235 0.26445 Eigenvalues --- 0.26656 0.27211 0.27428 0.27737 0.28040 Eigenvalues --- 0.30871 0.40264 0.41078 0.43436 0.45172 Eigenvalues --- 0.49205 0.62170 0.64063 0.67298 0.70974 Eigenvalues --- 0.92124 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 0.69475 0.31215 -0.28436 0.25517 -0.24050 R19 R18 A29 R1 R6 1 0.16529 -0.16034 0.14733 -0.12457 -0.11183 Angle between quadratic step and forces= 73.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020318 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59240 R2 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R3 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R4 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75785 R5 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76110 R6 2.58992 -0.00003 0.00000 0.00001 0.00001 2.58993 R7 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R8 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R9 3.92597 0.00000 0.00000 0.00005 0.00005 3.92602 R10 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73634 0.00001 0.00000 0.00000 0.00000 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74749 -0.00001 0.00000 0.00004 0.00004 2.74753 R19 4.17131 0.00000 0.00000 -0.00019 -0.00019 4.17112 R20 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 A1 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A2 2.12637 0.00001 0.00000 0.00001 0.00001 2.12638 A3 1.94801 -0.00001 0.00000 -0.00003 -0.00003 1.94797 A4 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A5 2.10302 0.00002 0.00000 0.00001 0.00001 2.10303 A6 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A7 2.11018 -0.00003 0.00000 -0.00002 -0.00002 2.11016 A8 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A9 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A10 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A11 1.67308 -0.00006 0.00000 -0.00003 -0.00003 1.67305 A12 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A13 1.72888 0.00005 0.00000 0.00015 0.00015 1.72903 A14 1.97822 -0.00001 0.00000 0.00000 0.00000 1.97823 A15 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A16 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A17 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A18 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A19 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A20 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A21 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A22 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A23 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A24 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A25 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A26 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A27 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12823 A28 1.87620 -0.00003 0.00000 0.00005 0.00005 1.87624 A29 2.24700 0.00000 0.00000 -0.00003 -0.00003 2.24697 D1 -0.49602 0.00001 0.00000 -0.00021 -0.00021 -0.49622 D2 2.77237 0.00002 0.00000 -0.00011 -0.00011 2.77225 D3 3.04842 -0.00002 0.00000 -0.00013 -0.00013 3.04830 D4 0.03362 -0.00001 0.00000 -0.00003 -0.00003 0.03359 D5 0.00416 0.00001 0.00000 -0.00001 -0.00001 0.00415 D6 -3.00434 0.00001 0.00000 0.00007 0.00007 -3.00427 D7 3.02259 0.00000 0.00000 -0.00010 -0.00010 3.02249 D8 0.01409 0.00001 0.00000 -0.00002 -0.00002 0.01407 D9 -0.13121 -0.00001 0.00000 -0.00008 -0.00008 -0.13130 D10 3.02990 -0.00001 0.00000 -0.00007 -0.00007 3.02983 D11 3.13210 0.00000 0.00000 0.00001 0.00001 3.13211 D12 0.01003 0.00000 0.00000 0.00002 0.00002 0.01004 D13 -2.90389 0.00002 0.00000 0.00009 0.00009 -2.90380 D14 -1.07913 0.00004 0.00000 0.00024 0.00024 -1.07889 D15 0.39421 0.00000 0.00000 0.00007 0.00007 0.39428 D16 0.10151 0.00001 0.00000 0.00001 0.00001 0.10151 D17 1.92627 0.00003 0.00000 0.00016 0.00016 1.92643 D18 -2.88358 -0.00001 0.00000 -0.00001 -0.00001 -2.88359 D19 -0.02954 -0.00001 0.00000 0.00001 0.00001 -0.02953 D20 3.12321 0.00000 0.00000 0.00001 0.00001 3.12322 D21 -3.03861 0.00000 0.00000 0.00009 0.00009 -3.03852 D22 0.11414 0.00001 0.00000 0.00009 0.00009 0.11423 D23 0.98868 -0.00001 0.00000 -0.00023 -0.00023 0.98845 D24 -3.13239 -0.00001 0.00000 -0.00022 -0.00022 -3.13261 D25 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D26 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D27 -3.14134 -0.00001 0.00000 0.00000 0.00000 -3.14134 D28 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D29 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D30 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D31 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D32 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D33 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D34 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D35 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D36 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D37 1.81984 0.00001 0.00000 0.00057 0.00057 1.82042 D38 1.33136 0.00001 0.00000 0.00049 0.00049 1.33185 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.842616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,15) 2.0775 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,18) 2.2074 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.9934 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.8322 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.613 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.494 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5118 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9044 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.158 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4917 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.1105 -DE/DX = 0.0 ! ! A11 A(3,4,15) 95.8604 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 124.009 -DE/DX = 0.0 ! ! A13 A(9,4,15) 99.0576 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3439 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.002 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6098 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3785 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6887 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9989 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.1832 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8777 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.939 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8243 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5298 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6458 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.9413 -DE/DX = 0.0 ! ! A28 A(17,15,18) 107.4981 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.4198 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 158.8449 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 174.6617 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 1.9264 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2384 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -172.1359 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.1814 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.8071 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -7.518 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.6006 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 179.456 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.5747 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.3808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -61.8294 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 22.5866 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 5.8158 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 110.3672 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.2167 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.6926 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.9468 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.0996 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 6.5397 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 56.6473 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) -179.4727 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.1528 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 178.8972 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.9853 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.0647 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.1704 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -178.9451 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.4963 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.3882 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.2775 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.7706 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.6115 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.3405 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) 104.2694 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) 76.2813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.6204790889,-1.054258715,1.1113053192|C,0.5 909674966,-0.6092059894,0.6463004696|C,0.8841430895,0.8144805078,0.515 8808087|C,-0.0467220005,1.7593493063,0.8609279459|H,1.3507001687,-2.61 2471177,0.2264903769|H,-1.2350853537,-0.4834037984,1.7996010889|C,1.57 35740311,-1.5519405817,0.1165902193|C,2.1236458192,1.204133854,-0.1471 849754|H,0.0562163689,2.8001366098,0.5767797981|C,3.005701303,0.283810 562,-0.6040882973|C,2.7214500287,-1.1291392636,-0.4644600148|H,2.31534 26303,2.2728551217,-0.2500412981|H,3.9386580531,0.5709639688,-1.083837 9041|H,3.4618465758,-1.8339195093,-0.8433363865|O,-1.4682190336,1.1774 56371,-0.5379637753|O,-3.2530309803,-0.6697403449,-0.1463360108|S,-1.9 868876733,-0.1798438826,-0.5886693463|H,-0.8664490262,1.5805396399,1.5 471832881|H,-0.8732814085,-2.1067576793,1.1298706939||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0037278|RMSD=1.099e-009|RMSF=1.119e-005|ZeroP oint=0.1318982|Thermal=0.1421263|Dipole=1.1067438,0.2252584,-0.1559724 |DipoleDeriv=-1.4154687,-0.3799217,-0.1224697,0.14107,-0.4799296,0.074 5652,-0.3090061,0.0269375,-0.760387,0.9164089,0.3534635,-0.0165982,-0. 1366573,0.3041619,0.1362589,-0.2368422,-0.1196922,0.2455121,-0.3834422 ,0.4160457,0.0484106,0.1050289,-0.6556525,-0.1141792,0.0115785,-0.1934 13,-0.2510316,0.1975461,-0.4584042,0.0466939,-0.0882556,-0.0307181,0.0 833305,0.2373353,-0.1524369,-0.0492431,0.0920023,0.0226682,0.0319554,0 .0050105,0.3038653,-0.0318101,0.0344533,-0.0167343,0.1558955,0.2431162 ,0.0603756,-0.0476468,-0.0867493,0.0318781,0.0344523,0.0664328,0.00179 49,0.2853253,-0.5660728,-0.3347801,0.0234751,0.1173614,-0.320092,-0.01 25078,0.155221,0.1947549,-0.3368314,0.2351494,-0.3576159,-0.1303718,-0 .0134888,-0.1375221,0.0264365,-0.1295424,0.1689602,0.0198088,0.0974509 ,0.0049565,0.0057755,-0.0116061,0.3437742,0.0247953,0.009445,-0.075153 8,0.1160726,-0.4388589,0.180419,0.0576416,0.0575182,-0.5773988,-0.0700 276,0.081431,-0.0805819,-0.3004499,-0.0238755,0.2474701,0.0386205,0.16 40722,0.4072314,-0.0128851,0.0163216,-0.1205654,-0.0280058,0.0942668,0 .0576622,0.0254011,0.0669786,0.2689398,-0.0090339,0.0220023,-0.0279231 ,0.1205528,0.3155164,0.0004305,-0.0505829,0.0855511,0.0893019,-0.03269 89,-0.0784678,-0.0010072,0.1981604,0.2281914,-0.065057,-0.0280072,-0.1 589975,0.1376548,0.056707,-0.0522011,0.0276122,0.1528353,-0.6142389,0. 1630363,0.1514285,0.1222933,-0.5251982,0.3092552,-0.0792165,0.1992729, -0.469719,-1.4337897,-0.374541,-0.139824,-0.1871985,-0.6375406,-0.1101 982,0.5377441,0.1501043,-0.4357206,2.1522713,0.4886395,0.1782994,-0.24 28669,1.0928507,-0.2830446,-0.2762,-0.1341275,0.9539768,0.1420015,-0.0 864705,-0.0701295,-0.0046324,0.0612505,0.00285,-0.048167,0.144597,0.18 50323,0.1618221,0.0615762,-0.00206,0.0655094,0.3230798,-0.0723019,0.03 76288,0.0075998,0.198231|Polar=159.6365162,11.3604647,117.364271,-18.0 766785,0.0900887,47.3827254|HyperPolar=-248.6707133,241.0978985,27.534 2023,29.1193052,-432.7901354,-2.2454426,46.1628864,-170.8913616,33.751 4487,-95.9643329|PG=C01 [X(C8H8O2S1)]|NImag=1||0.52979059,0.13117214,0 .45925923,-0.25617602,0.00903389,0.25269536,-0.33255589,-0.12827390,0. 15351524,0.67274405,-0.09229585,-0.11373086,0.05536796,0.05349542,0.61 566182,0.10846608,0.04475963,-0.11653254,-0.22352506,-0.00680572,0.263 33415,0.01050909,-0.03397295,0.01271736,-0.09148388,-0.05658558,0.0135 1627,0.61606775,-0.07406183,-0.02414699,-0.00134974,-0.00626051,-0.233 23363,0.00142057,-0.08248743,0.67233739,-0.00337159,0.01388342,0.00206 228,0.01382934,0.02307799,-0.07517895,-0.21025427,0.01453923,0.2471427 9,-0.04514056,0.00066203,-0.01388984,0.04063666,0.04913844,-0.01783041 ,-0.21612193,0.14316456,0.06223928,0.41324812,0.00970790,-0.00734160,0 .00088176,0.00698926,-0.05654500,-0.00118930,0.19360679,-0.25690444,-0 .06708425,-0.16742671,0.57708018,-0.01456096,0.00326717,-0.00711640,0. 01026217,0.00651705,0.00132455,0.09436039,-0.09510342,-0.09131514,-0.2 1984014,0.02219160,0.24930991,-0.00166125,0.00061796,0.00014458,0.0028 8758,0.02021586,0.00231875,-0.00112175,0.00082665,0.00163963,0.0000269 9,0.00049844,-0.00014172,0.05828618,0.00010828,-0.00099866,-0.00017307 ,0.00887308,-0.03162429,-0.00494109,0.00080545,-0.00068222,-0.00067290 ,0.00013858,-0.00044796,0.00031679,0.04393259,0.26074752,0.00001199,-0 .00044484,-0.00100801,0.00289560,-0.01034359,0.00543635,0.00127590,-0. 00112011,0.00104467,-0.00021236,-0.00014979,-0.00014521,-0.01807808,-0 .02130691,0.03157328,-0.08553225,0.05482460,0.06613774,-0.03289892,0.0 0734051,0.02507947,-0.00349793,0.00308147,-0.00015869,0.00300289,-0.00 160129,0.00181147,0.00009760,-0.00007708,0.00000281,0.11537315,0.05292 357,-0.08598724,-0.06307825,0.00195648,0.00902215,0.00087359,0.0020354 2,-0.00301186,-0.00001317,-0.00402177,-0.00082304,-0.00007076,-0.00001 231,-0.00002668,0.00001190,-0.06335304,0.09658282,0.08056304,-0.065924 96,-0.10738030,0.01138484,-0.00827330,-0.00516787,-0.00255559,0.004249 56,-0.00108583,0.00435382,-0.00013817,0.00139652,0.00000557,-0.0000444 5,0.00002467,-0.08945867,0.07375406,0.12724437,-0.06490770,0.01529779, 0.02290669,-0.12616160,0.08275361,0.03355953,0.02195417,0.00872791,-0. 00801912,-0.01067880,0.00369411,-0.00246782,-0.04295163,-0.03623234,0. 00066514,0.00085100,-0.00285085,0.00383513,0.65741357,0.01600513,0.008 08132,-0.00147961,0.09196776,-0.15973750,-0.05187021,0.01253027,-0.038 23674,-0.00793861,0.00303053,-0.00464941,0.00140951,-0.03611029,-0.209 76230,0.01805762,-0.00175827,0.00025355,-0.00057436,0.07403023,0.55078 968,0.03800117,-0.00587713,-0.00032460,0.02839581,-0.04715798,-0.08739 420,-0.00736366,-0.00276332,0.01076542,0.00843950,-0.00301562,0.004345 10,0.00088214,0.01800824,-0.04126193,0.00253628,-0.00051177,0.00317268 ,-0.26406791,-0.03243405,0.26990685,-0.01339815,0.00194753,-0.00175283 ,0.00518261,-0.03321560,-0.00027454,-0.19182262,-0.06473729,0.07094891 ,-0.06370162,0.01967935,0.01731375,0.00004047,0.00080355,0.00024846,0. 00116259,-0.00137651,0.00121827,-0.02549092,0.00321808,0.01338468,0.57 885079,0.00224065,-0.00323240,0.00049768,-0.03200424,-0.01847920,0.017 14956,-0.06728407,-0.07698897,0.03705493,0.01938597,0.00332473,-0.0089 2545,0.00015677,0.00034139,-0.00000667,0.00001208,0.00015619,-0.000327 66,0.00684324,-0.00791683,-0.00378435,-0.12804358,0.65307677,0.0092252 7,-0.00068416,0.00344257,0.00000197,0.01506927,0.00444546,0.06575342,0 .03893667,-0.10209050,0.03557678,-0.01246327,-0.00354776,0.00000488,-0 .00034893,-0.00009832,-0.00076811,0.00057640,-0.00065950,0.01271003,-0 .00183912,-0.00730162,-0.22750112,0.06350119,0.25825453,-0.00023815,-0 .00029096,-0.00032534,0.00022770,0.00079165,0.00410713,0.00234942,0.02 364476,-0.00156421,-0.03835475,-0.02034796,0.00248601,-0.00001280,0.00 006874,0.00016609,0.00006725,0.00018281,0.00014441,-0.00035811,0.00064 825,-0.00018235,-0.00180778,0.00122563,-0.00099127,0.04153871,0.001789 45,0.00011689,0.00021246,0.00078335,-0.00237256,0.00140864,0.00845086, -0.03251621,0.00301795,-0.01705506,-0.20902958,0.04723883,0.00006864,- 0.00011937,0.00004278,-0.00028023,0.00027886,0.00002955,0.00025377,-0. 00027269,-0.00049153,0.00184881,-0.00053310,-0.00144442,0.01248710,0.2 5382104,-0.00161598,0.00018022,-0.00062587,0.00371966,0.00051459,0.004 51891,0.00411343,-0.00700246,0.00543973,0.00049936,0.05045427,-0.05206 828,0.00007432,0.00001228,0.00017919,0.00030153,-0.00017141,0.00025723 ,-0.00063956,0.00021027,-0.00030507,-0.00199274,-0.00066596,-0.0014179 7,-0.01336304,-0.05561183,0.04387426,0.00365705,-0.00124007,0.00064047 ,-0.00954728,0.00379082,0.00301926,-0.05018674,0.01707254,0.02863473,0 .00361386,-0.00376545,0.00374877,-0.00058267,-0.00104687,0.00418920,-0 .00025853,0.00050567,-0.00028098,-0.00550498,-0.03467128,0.00602837,-0 .25651930,0.21464336,0.10207055,0.00013209,-0.00078069,0.00035938,0.56 289468,-0.01825337,0.00159803,-0.00278489,0.02345007,-0.01158976,-0.01 103051,0.04106023,-0.00025082,-0.02032109,-0.02000685,0.00812475,-0.00 340731,-0.00057682,0.00083420,0.00050040,0.00138130,-0.00130890,0.0014 4371,-0.06653689,-0.02330812,0.03457472,0.16484403,-0.27273933,-0.0852 7568,-0.00047059,0.00072794,-0.00079354,-0.10920725,0.67406565,-0.0014 0870,0.00066632,0.00000879,0.00242820,-0.00205791,-0.00513233,0.029823 83,-0.00843467,-0.00826376,-0.00106084,0.00189266,-0.00009700,0.004293 76,0.00049516,0.00567109,0.00020858,-0.00031575,0.00027455,0.00646161, 0.01747258,0.00373822,0.10191131,-0.11118720,-0.11263519,-0.00007990,0 .00032817,-0.00023004,-0.22100026,0.05857007,0.24872156,0.01266055,0.0 0161770,0.00273119,-0.06095937,0.01733766,0.03292035,-0.01687735,0.006 34803,0.00662345,0.00899072,-0.00383991,0.00223248,-0.01294158,-0.0171 3017,0.00954992,-0.00123596,0.00061503,-0.00094991,-0.38308012,-0.1371 8672,0.16287862,0.02565717,0.01075535,-0.01019070,0.00021141,-0.000397 48,0.00032857,-0.07855039,-0.01089486,0.00563211,0.64237652,0.01968360 ,-0.00302714,0.00093888,-0.01093115,0.02057890,0.00515439,-0.01863551, 0.00243504,0.00851177,0.01303984,-0.00550206,0.00405681,-0.02896642,-0 .01912898,0.01444417,-0.00109938,0.00157191,-0.00131147,-0.08562182,-0 .11918532,0.04206480,0.04642094,-0.06574556,-0.02382274,0.00032894,-0. 00075116,0.00061804,-0.06740959,-0.25801985,0.03330746,0.07628629,0.58 011362,-0.00558029,-0.00084605,0.00010580,0.03389897,-0.00890028,-0.01 177190,0.00645196,-0.00296937,-0.00689431,-0.00436623,0.00176999,-0.00 100276,0.00953035,0.00860558,0.00118955,0.00053196,-0.00033212,0.00057 719,0.16380817,0.06930398,-0.14199440,-0.00978088,-0.00589690,0.010842 26,-0.00019285,0.00016489,-0.00026554,0.00558490,0.00494614,-0.0698996 1,-0.25509537,-0.03693419,0.27009096,0.00003662,-0.00068874,-0.0001125 9,-0.00205955,0.00033008,0.00225587,-0.01225272,-0.02617160,0.01006548 ,-0.00163203,-0.00081599,0.00075066,-0.00020298,-0.00008118,-0.0003794 8,-0.00000308,0.00006177,-0.00004540,0.00043029,-0.00007788,-0.0002672 0,-0.04110294,-0.03236652,-0.00061627,-0.00069206,0.00036056,0.0004024 8,0.00237590,0.02116559,0.00220262,0.00018305,0.00092522,0.00415715,0. 05532637,0.00059181,-0.00027371,-0.00003822,-0.00114016,0.00090434,0.0 0063991,-0.01355523,-0.01483598,0.00726191,-0.00086089,0.00042437,-0.0 0010081,-0.00000542,-0.00022527,0.00000118,-0.00007318,0.00007692,0.00 001509,0.00083237,0.00038095,-0.00042893,-0.03168438,-0.21080726,0.016 91872,0.00007115,0.00035211,-0.00013316,0.00773356,-0.03637557,-0.0040 0616,0.00105001,-0.00201328,-0.00055499,0.03624296,0.26264384,-0.00031 299,0.00033667,-0.00019694,0.00215446,0.00044142,0.00090738,0.01034493 ,0.01295070,0.00106306,0.00061590,0.00076481,-0.00065082,-0.00036782,0 .00004715,-0.00073211,-0.00003268,-0.00000145,-0.00000536,-0.00004766, -0.00010641,-0.00002797,-0.00087757,0.01726778,-0.04194088,0.00041680, -0.00009705,0.00017794,0.00224442,-0.01064711,0.00545946,0.00393940,-0 .00075473,0.00605504,-0.01710691,-0.01948372,0.03184276,0.00022964,0.0 0019139,-0.00018553,-0.00014414,-0.00004829,0.00005817,0.00125794,0.00 092706,0.00341573,-0.00056302,0.00017324,-0.00016706,-0.00009651,-0.00 011587,-0.00009163,-0.00002754,-0.00002272,0.00003341,0.00072704,-0.00 019587,0.00054000,-0.03053538,0.00586993,0.01843201,0.00006499,0.00017 739,0.00007797,-0.17215017,-0.04233430,0.06757828,-0.00836275,-0.01399 760,0.00750866,-0.00042973,0.00074848,-0.00095062,0.20948900,0.0002248 9,0.00009469,0.00002372,-0.00013623,-0.00009484,0.00001860,0.00142390, -0.00146181,-0.00062897,0.00026954,0.00013321,-0.00035397,-0.00042092, -0.00012710,0.00020136,-0.00003294,-0.00000026,0.00000760,-0.00007923, -0.00314472,0.00001976,0.01802959,0.00374926,-0.00937912,0.00000174,0. 00011922,-0.00002858,-0.04206018,-0.04698981,0.02167114,-0.02622895,-0 .02011178,0.01339093,0.00084985,0.00014411,-0.00043269,0.04863787,0.06 836051,-0.00045639,-0.00011502,-0.00029996,0.00020669,0.00026779,0.000 12389,0.00341014,-0.00085379,0.00586730,0.00028362,0.00012608,0.000075 48,-0.00009886,0.00005071,-0.00023189,0.00004510,0.00002267,0.00000725 ,0.00054154,0.00007928,0.00147884,0.01863860,-0.00313184,-0.00427098,0 .00013188,-0.00002278,0.00023039,0.06740876,0.02195833,-0.07549081,0.0 0746412,0.00704775,0.00254564,-0.00096482,-0.00036567,-0.00177307,-0.0 9602953,-0.02486193,0.07217089,0.00012447,0.00008858,-0.00009052,-0.00 066775,-0.00026607,0.00454084,0.00017955,-0.00055141,-0.00022656,-0.00 033164,0.00010713,-0.00017101,-0.00098047,-0.00041284,-0.00068848,-0.0 0027295,0.00014923,-0.00020892,-0.03136869,0.01292918,0.01918572,0.000 15646,-0.00080965,0.00102621,0.00001662,0.00005627,0.00002219,0.004370 41,0.00345258,0.00143024,-0.12102860,0.08099198,0.03984573,0.00001622, -0.00001417,-0.00029163,0.00055130,-0.00052820,-0.00034640,0.14917498, -0.00086610,0.00031745,0.00013213,-0.00027954,-0.00106523,0.00005068,- 0.00018917,0.00048616,0.00017321,0.00022626,-0.00001500,0.00001548,-0. 00053932,0.00084738,0.00028490,0.00006705,-0.00011228,-0.00000655,-0.0 0022861,0.00643147,0.00015347,-0.00096244,-0.00279698,0.00048123,-0.00 001636,-0.00005699,0.00001304,0.01623737,-0.03529051,-0.00843330,0.081 23091,-0.11118989,-0.04155214,0.00031310,-0.00033294,-0.00016698,0.000 01182,-0.00061184,-0.00000825,-0.09518234,0.14336380,-0.00045496,-0.00 013327,-0.00069608,0.00484374,0.00020870,0.00605769,-0.00015193,-0.000 03423,-0.00001944,-0.00014020,0.00006907,-0.00031230,-0.00071085,0.000 20991,-0.00198496,-0.00014350,0.00012172,-0.00042136,0.01908688,-0.006 57509,-0.00346360,0.00091576,0.00047717,0.00163836,0.00003369,0.000014 56,0.00005281,0.00151519,-0.00204778,0.00641722,0.03980937,-0.04132153 ,-0.06364888,-0.00028883,0.00002314,-0.00040251,-0.00034666,0.00027902 ,0.00005089,-0.06425532,0.04883086,0.05628042,0.03471025,-0.00067337,0 .01164278,-0.02671678,-0.01848545,0.00987152,-0.03735966,0.03804390,0. 00297903,0.04319063,-0.00724194,0.01693013,-0.00001741,-0.00028976,0.0 0011438,-0.00290606,0.00170628,-0.00317683,0.00798185,-0.00235573,-0.0 0536226,0.01113308,-0.00156018,-0.00772952,-0.00160055,-0.00190613,-0. 00002501,-0.00328333,0.01082295,0.00166926,-0.00566964,-0.00854654,0.0 0277508,0.00003439,0.00026210,0.00024738,0.00044074,0.00011081,-0.0000 3107,0.00018134,-0.00012235,0.00005827,0.07487956,0.03903157,-0.011425 88,0.01960192,-0.02526073,-0.02005776,0.01222449,-0.02363840,0.0327432 7,0.00848334,0.04574848,-0.00689740,0.02055185,-0.00002778,-0.00007050 ,0.00002030,-0.00266734,0.00133647,-0.00459178,0.00905511,-0.00241494, -0.00576249,0.01114009,-0.00100498,-0.00687723,-0.00158118,-0.00329940 ,-0.00043386,-0.00324402,0.01052213,0.00145260,-0.00537904,-0.00931871 ,0.00257186,0.00005272,-0.00034870,0.00021802,0.00019334,-0.00002027,0 .00002958,-0.00018266,0.00029062,0.00025556,0.11938338,0.35381594,0.01 963926,0.00400379,0.00964634,-0.01630149,-0.01224779,0.00538930,-0.024 91288,0.02570536,0.00616373,0.02638214,-0.00630137,-0.00076400,-0.0000 6259,-0.00018498,-0.00007570,-0.00156992,0.00088579,-0.00201792,0.0048 9100,-0.00140878,-0.00307202,0.00872519,-0.00075195,-0.00507255,-0.000 06529,-0.00116527,0.00117590,-0.00252133,0.00714358,0.00139333,-0.0035 6943,-0.00578415,0.00168990,-0.00014633,0.00020841,-0.00002921,0.00027 518,0.00012200,-0.00020266,0.00003949,-0.00004177,0.00002473,-0.003568 29,-0.02025841,0.02727682,-0.01785236,0.00314176,-0.00857994,0.0071730 2,0.00254472,-0.00345644,-0.00039072,-0.00323331,-0.00119294,-0.002710 25,0.00026773,-0.00031803,-0.00008966,-0.00049568,-0.00002128,-0.00083 643,0.00017265,0.00204163,-0.00204683,0.00110429,0.00159346,0.00019252 ,0.00025175,0.00007583,-0.00003597,0.00063077,-0.00002603,-0.00066038, -0.00086511,0.00039334,0.00073117,0.00112823,-0.00027944,0.00007624,0. 00033068,-0.00002570,0.00045224,0.00020477,-0.00027226,0.00025422,-0.0 0036596,-0.00020567,-0.00931495,0.00248207,0.00821383,0.39628953,-0.00 095315,0.00241132,-0.00124528,0.00221629,0.00084403,-0.00109890,-0.000 58771,-0.00088376,-0.00025759,-0.00149480,-0.00003259,-0.00083644,-0.0 0013646,-0.00026932,-0.00005462,-0.00041780,-0.00013289,0.00035236,-0. 00015104,0.00045079,0.00035030,0.00038555,0.00017661,-0.00019648,0.000 12635,-0.00003418,0.00021741,-0.00041285,0.00003747,0.00022540,0.00010 987,-0.00007452,-0.00006116,0.00002291,0.00000127,0.00001072,0.0001544 4,0.00005792,-0.00009243,0.00002189,-0.00007406,-0.00003629,-0.0240959 3,-0.01429348,0.00884360,0.16274993,0.08498676,0.00051229,-0.00172982, 0.00561146,-0.00298712,-0.00086271,0.00108928,-0.00065141,0.00140378,0 .00083695,0.00127623,0.00036909,0.00055607,0.00005383,0.00020202,-0.00 008599,0.00083059,0.00030202,-0.00140230,0.00077201,-0.00045413,-0.000 31602,0.00034065,-0.00007289,-0.00010226,0.00006362,-0.00037739,0.0001 6111,0.00007823,0.00052300,-0.00002486,-0.00030079,-0.00069517,0.00013 208,-0.00004241,-0.00015150,-0.00000190,-0.00015669,-0.00007183,0.0000 6101,-0.00015021,0.00017170,0.00006317,0.00029519,-0.00729840,0.000860 73,-0.12456970,-0.05451453,0.04970212,0.01302296,-0.00501940,0.0102971 7,-0.02909498,-0.00507840,0.00017434,-0.00371722,0.00620905,0.00087163 ,0.00206056,-0.00528315,-0.00223778,0.00005876,0.00070347,-0.00009399, 0.00172530,0.00061817,-0.00991928,0.00467654,-0.00237016,-0.00344348,0 .00086720,-0.00016675,-0.00075312,-0.00022879,-0.00126864,-0.00042955, 0.00061235,0.00250664,-0.00030959,-0.00198307,-0.00305885,0.00099651,- 0.00008468,-0.00052991,-0.00005314,-0.00062030,-0.00027327,0.00031010, -0.00041244,0.00056833,0.00026492,-0.08082231,-0.16292375,-0.01024130, -0.37045450,-0.13711444,0.12324917,0.46245641,-0.04454065,-0.00353535, -0.01854164,0.03201918,0.01933486,-0.01100181,0.02018731,-0.02818802,- 0.00651275,-0.04017108,-0.00149357,-0.01825353,0.00024703,0.00023313,0 .00003159,0.00404108,0.00048123,0.00750588,-0.00999849,0.00242785,0.00 656996,-0.01020440,0.00094539,0.00619762,-0.00108616,0.00122283,-0.002 64644,0.00337921,-0.01037346,-0.00143792,0.00567715,0.00970686,-0.0027 5659,-0.00001692,0.00040408,-0.00032740,-0.00023776,0.00001283,-0.0000 3896,0.00022142,-0.00031784,-0.00031456,-0.10348808,-0.32894169,0.0039 2550,-0.16904310,-0.07244801,0.06278878,0.30979205,0.41441010,0.020997 59,-0.00149652,-0.00571776,-0.02612702,-0.01009355,0.00512238,-0.00718 630,0.01378323,0.00170081,0.01441871,-0.00572345,0.00713021,0.00000401 ,-0.00006453,0.00028836,-0.00665272,0.00182829,-0.01759620,0.00518582, -0.00186777,-0.00433581,0.00311247,-0.00063540,-0.00230702,-0.00051880 ,-0.00013990,-0.00054303,-0.00069657,0.00435457,0.00009125,-0.00302325 ,-0.00371182,0.00156655,0.00010483,0.00005576,0.00010282,0.00006341,-0 .00001419,0.00012644,0.00017153,-0.00005245,0.00010202,-0.01569834,-0. 01162673,-0.02515868,0.12546481,0.04858646,-0.05590889,-0.10423000,-0. 03424320,0.09936561,0.00020090,0.00032190,0.00055427,-0.00146218,-0.00 008506,-0.00076485,-0.02571168,0.00893410,0.01969290,-0.13658490,-0.02 450431,0.08972548,0.00000927,0.00004473,-0.00005711,0.00046749,0.00030 047,-0.00015236,0.00002448,-0.00031002,-0.00006033,0.00085608,0.001426 90,0.00389067,-0.00116961,-0.00508070,0.00829469,-0.00021622,0.0000818 0,-0.00015352,-0.00004692,0.00001904,0.00019245,0.00004601,0.00007813, -0.00005248,-0.00028532,0.00000802,-0.00026478,0.00000290,0.00001130,0 .00000744,-0.00381107,-0.00166867,-0.00408033,-0.00043167,0.00051493,0 .00063565,0.00083035,-0.00149076,-0.00318531,0.16717486,0.00009850,-0. 00189826,-0.00035429,0.00114476,-0.00094636,-0.00127946,0.01862582,0.0 0292625,-0.01199190,-0.02420629,-0.03934757,0.02116010,-0.00003083,0.0 0004107,-0.00002257,-0.00033215,0.00033997,0.00049438,-0.00026945,0.00 007594,0.00035926,0.00155782,-0.00142293,0.00077447,-0.01578930,-0.007 40995,0.01505478,0.00051259,0.00001164,-0.00026041,0.00008255,0.000375 85,0.00002190,-0.00005396,-0.00005881,0.00001088,-0.00006896,-0.000068 53,-0.00011573,0.00001853,-0.00003390,-0.00003502,-0.00136732,-0.00063 874,-0.00245204,0.00026006,0.00014953,0.00007758,-0.00140919,-0.000995 88,-0.00249705,0.02121972,0.04880791,0.00499119,-0.00071698,0.00127129 ,-0.00462221,-0.00423942,0.00008715,0.00944545,0.00496699,-0.00191685, 0.10174850,0.01769541,-0.10770777,-0.00002298,-0.00008797,-0.00002523, -0.00058956,-0.00012429,-0.00007100,0.00131889,-0.00037119,-0.00086728 ,0.00523792,-0.00047393,0.00308709,0.00996707,0.00709183,-0.00039594,- 0.00085661,0.00215852,0.00010638,-0.00092496,-0.00165108,0.00069323,-0 .00005555,0.00012638,-0.00001494,-0.00010089,0.00003625,-0.00049710,0. 00004868,-0.00004560,0.00001165,-0.00967650,-0.00742590,-0.01554340,0. 00075301,0.00019932,-0.00069614,-0.00222993,0.00219804,-0.00221494,-0. 11434408,-0.01908555,0.12476484,-0.04365337,-0.03972452,-0.00017436,-0 .01510054,-0.03168148,0.00596320,-0.00177413,0.00052570,0.00384776,0.0 0105067,0.00010277,0.00028294,-0.00074838,0.00040351,0.00050300,0.0047 2233,0.01041016,0.00316715,-0.00151000,-0.00042686,-0.00111664,0.00027 849,-0.00057537,-0.00021705,-0.00010968,-0.00013827,-0.00010145,-0.000 19600,0.00037935,-0.00002159,-0.00007412,-0.00055681,0.00001341,-0.000 06496,-0.00007779,0.00015618,0.00000236,-0.00000090,0.00002343,0.00003 425,0.00008575,0.00016296,-0.00105205,-0.00051605,-0.00112836,-0.00034 695,-0.00093760,0.00075187,0.00110969,0.00471535,-0.00220605,0.0001072 0,0.00000664,-0.00008777,0.05732489,-0.04260681,-0.21628022,0.00235302 ,-0.01860812,-0.01687271,0.00551709,-0.00179018,0.00041667,-0.00058257 ,0.00044031,-0.00005778,0.00032712,0.00026286,0.00043853,-0.00014723,0 .00094450,-0.01869705,-0.00665919,0.00047755,-0.00026246,0.00012751,0. 00034764,-0.00010354,-0.00012393,0.00000518,-0.00024343,0.00021233,-0. 00003519,0.00032212,0.00005115,-0.00005317,-0.00071264,0.00002846,-0.0 0005172,-0.00005987,-0.00003089,-0.00006380,-0.00004077,0.00002425,-0. 00008928,0.00016073,0.00000794,-0.00019933,0.00002197,-0.00024173,-0.0 0126773,-0.00087376,0.00039142,0.00410296,-0.00288295,0.00355795,0.000 17840,0.00009232,-0.00025112,0.05800644,0.25563499,0.00153050,0.001837 84,-0.03494554,0.00602680,0.00951498,0.00334068,0.00186310,0.00167756, 0.00467816,0.00150725,-0.00014972,0.00058997,0.00053056,-0.00012304,0. 00024110,0.00188781,-0.01375740,0.00285291,-0.00050171,0.00038640,-0.0 0274045,0.00018377,-0.00008787,-0.00026472,-0.00023352,-0.00019943,-0. 00021504,-0.00016598,0.00013349,-0.00010723,-0.00005372,-0.00015549,-0 .00001004,0.00008623,0.00001270,0.00016611,0.00004560,0.00000093,0.000 02809,0.00011830,0.00000024,0.00024953,-0.00131701,-0.00113628,-0.0016 8608,0.00041181,-0.00039207,-0.00053633,-0.00222209,0.00685891,-0.0018 1303,0.00012085,0.00014024,-0.00007251,-0.00981835,-0.00456192,0.03024 511||-0.00003140,-0.00000976,-0.00000819,0.00003609,0.00001354,-0.0000 0768,0.00001080,-0.00002141,-0.00000598,-0.00002611,0.00000448,-0.0000 0986,0.00000015,-0.00000014,-0.00000024,0.00000703,0.00000139,0.000015 26,-0.00000864,0.00000353,0.00000875,-0.00000574,0.00000193,0.00000532 ,-0.00000144,-0.00000014,-0.00000088,0.00000140,-0.00000820,-0.0000003 9,0.00000576,0.00000668,-0.00000280,0.00000002,-0.00000003,-0.00000008 ,0.00000012,0.00000011,-0.00000008,-0.00000026,-0.00000002,-0.00000026 ,0.00002137,0.00002077,0.00001150,-0.00000515,-0.00000228,0.00000760,- 0.00001448,-0.00000147,-0.00002693,0.00000214,0.00000116,0.00000422,0. 00000832,-0.00001014,0.00001072|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:11:24 2018.