Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3864. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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; --------- DA2_exoTS --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74652 -1.56858 0.06723 C 0.26847 0.78398 1.08012 C 0.09218 -1.63178 1.16567 C 0.60101 -0.42189 1.69075 C -1.02966 0.9102 0.37517 C -1.57433 -0.35986 -0.17577 O 0.64548 -0.80671 -1.20543 S 1.38835 0.384 -0.77079 O 2.76096 0.46213 -0.36433 C -2.73556 -0.44933 -0.8395 H -3.11978 -1.37478 -1.2449 H -3.38434 0.39531 -1.02513 C -1.65147 2.09284 0.26544 H -2.60164 2.22531 -0.22992 H -1.25951 3.01202 0.67373 H -0.97796 -2.45748 -0.52121 H 0.47172 -2.58258 1.5298 H 1.35525 -0.45376 2.47946 H 0.70655 1.71508 1.45425 Add virtual bond connecting atoms O7 and C1 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3835 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.485 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0342 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4826 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4137 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0866 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.3406 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.3405 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4692 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4337 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0797 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 120.3338 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 95.6818 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 121.3114 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 88.5234 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 117.1752 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 96.4818 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 119.4407 calculate D2E/DX2 analytically ! ! A8 A(4,2,19) 119.4204 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 116.1298 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.2957 calculate D2E/DX2 analytically ! ! A11 A(1,3,17) 121.1852 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 119.9136 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 119.5048 calculate D2E/DX2 analytically ! ! A14 A(2,4,18) 120.48 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 119.4731 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.0858 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 121.3408 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 123.5714 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.479 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.6352 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 123.8824 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 117.6756 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 127.7442 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 123.4186 calculate D2E/DX2 analytically ! ! A25 A(6,10,12) 123.5535 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.0279 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 123.6386 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 123.4902 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 112.8675 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -27.4212 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 161.5094 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 64.1955 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -106.8739 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 165.3412 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -5.7282 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 26.9985 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -152.3572 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -68.7212 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 111.9231 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -165.2501 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) 15.3942 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -51.3512 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 68.989 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) -173.8253 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 29.2965 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -159.192 calculate D2E/DX2 analytically ! ! D18 D(19,2,4,3) -176.6926 calculate D2E/DX2 analytically ! ! D19 D(19,2,4,18) -5.1811 calculate D2E/DX2 analytically ! ! D20 D(4,2,5,6) -27.7443 calculate D2E/DX2 analytically ! ! D21 D(4,2,5,13) 151.7604 calculate D2E/DX2 analytically ! ! D22 D(19,2,5,6) 177.4152 calculate D2E/DX2 analytically ! ! D23 D(19,2,5,13) -3.0801 calculate D2E/DX2 analytically ! ! D24 D(1,3,4,2) -1.1902 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,18) -172.7879 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,2) 169.9963 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,18) -1.6014 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,1) 0.406 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,10) 179.7383 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,1) -179.0863 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,10) 0.246 calculate D2E/DX2 analytically ! ! D32 D(2,5,13,14) -179.3164 calculate D2E/DX2 analytically ! ! D33 D(2,5,13,15) -0.0542 calculate D2E/DX2 analytically ! ! D34 D(6,5,13,14) 0.1453 calculate D2E/DX2 analytically ! ! D35 D(6,5,13,15) 179.4075 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -1.3019 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 178.7166 calculate D2E/DX2 analytically ! ! D38 D(5,6,10,11) 179.3987 calculate D2E/DX2 analytically ! ! D39 D(5,6,10,12) -0.5828 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,9) 107.7841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.746524 -1.568580 0.067231 2 6 0 0.268466 0.783979 1.080124 3 6 0 0.092176 -1.631779 1.165665 4 6 0 0.601014 -0.421894 1.690750 5 6 0 -1.029664 0.910198 0.375170 6 6 0 -1.574330 -0.359857 -0.175770 7 8 0 0.645477 -0.806708 -1.205432 8 16 0 1.388347 0.384001 -0.770791 9 8 0 2.760959 0.462130 -0.364325 10 6 0 -2.735560 -0.449331 -0.839499 11 1 0 -3.119783 -1.374777 -1.244899 12 1 0 -3.384343 0.395309 -1.025129 13 6 0 -1.651466 2.092842 0.265436 14 1 0 -2.601640 2.225314 -0.229919 15 1 0 -1.259507 3.012023 0.673727 16 1 0 -0.977960 -2.457480 -0.521213 17 1 0 0.471724 -2.582577 1.529798 18 1 0 1.355254 -0.453759 2.479458 19 1 0 0.706550 1.715082 1.454252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755121 0.000000 3 C 1.383463 2.423692 0.000000 4 C 2.401367 1.391971 1.413666 0.000000 5 C 2.513829 1.482576 2.888781 2.482807 0.000000 6 C 1.485033 2.506298 2.488870 2.867031 1.487695 7 O 2.034155 2.810016 2.570795 2.921973 2.872658 8 S 3.012064 2.200000 3.081118 2.707128 2.727066 9 O 4.075839 2.898714 3.721253 3.109694 3.887987 10 C 2.455838 3.772291 3.662643 4.187558 2.496762 11 H 2.718750 4.641787 4.024121 4.834289 3.494901 12 H 3.465285 4.233931 4.582014 4.891512 2.787555 13 C 3.776800 2.462311 4.209929 3.664571 1.340644 14 H 4.233602 3.468597 4.907287 4.577518 2.137001 15 H 4.648969 2.732040 4.861476 4.035797 2.135330 16 H 1.090858 3.824253 2.161604 3.395519 3.485316 17 H 2.156715 3.402531 1.086585 2.170524 3.973262 18 H 3.388087 2.161305 2.170057 1.091766 3.460671 19 H 3.849375 1.094917 3.414999 2.152611 2.196974 6 7 8 9 10 6 C 0.000000 7 O 2.487453 0.000000 8 S 3.112046 1.469203 0.000000 9 O 4.416554 2.606276 1.433661 0.000000 10 C 1.340521 3.419508 4.207823 5.591804 0.000000 11 H 2.135773 3.808076 4.862233 6.223565 1.080938 12 H 2.137249 4.209133 4.779475 6.181089 1.081108 13 C 2.493260 3.980803 3.637907 4.746084 2.976371 14 H 2.782338 4.548467 4.427524 5.646623 2.746497 15 H 3.491466 4.662929 4.000533 4.872746 4.055805 16 H 2.207943 2.414281 3.706172 4.746394 2.687587 17 H 3.469263 3.265790 3.864388 4.254238 4.522276 18 H 3.954936 3.769187 3.356643 3.301812 5.267851 19 H 3.487801 3.665661 2.680940 3.016241 4.668415 11 12 13 14 15 11 H 0.000000 12 H 1.803190 0.000000 13 C 4.057271 2.747733 0.000000 14 H 3.776150 2.143339 1.079702 0.000000 15 H 5.136708 3.774683 1.079457 1.799113 0.000000 16 H 2.506666 3.766034 4.666675 4.964851 5.605588 17 H 4.696450 5.501337 5.288297 5.971431 5.918578 18 H 5.894494 5.955403 4.519672 5.493193 4.702051 19 H 5.610122 4.962312 2.667625 3.747118 2.481261 16 17 18 19 16 H 0.000000 17 H 2.514732 0.000000 18 H 4.296837 2.492859 0.000000 19 H 4.914296 4.304733 2.485103 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 -0.746524 -1.568580 0.067231 2 6 0 0.268466 0.783979 1.080124 3 6 0 0.092176 -1.631779 1.165665 4 6 0 0.601014 -0.421894 1.690750 5 6 0 -1.029664 0.910198 0.375170 6 6 0 -1.574330 -0.359857 -0.175770 7 8 0 0.645477 -0.806708 -1.205432 8 16 0 1.388347 0.384001 -0.770791 9 8 0 2.760959 0.462130 -0.364325 10 6 0 -2.735560 -0.449331 -0.839499 11 1 0 -3.119783 -1.374777 -1.244899 12 1 0 -3.384343 0.395309 -1.025129 13 6 0 -1.651466 2.092842 0.265436 14 1 0 -2.601640 2.225314 -0.229919 15 1 0 -1.259507 3.012023 0.673727 16 1 0 -0.977960 -2.457480 -0.521213 17 1 0 0.471724 -2.582577 1.529798 18 1 0 1.355254 -0.453759 2.479458 19 1 0 0.706550 1.715082 1.454252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5699336 0.9453966 0.8582352 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.410725702985 -2.964186680989 0.127048070269 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 0.507326886263 1.481505772741 2.041138442186 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 0.174187619129 -3.083615290929 2.202787505319 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 1.135751808259 -0.797263872198 3.195054351806 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 C5 Shell 5 SP 6 bf 17 - 20 -1.945783327504 1.720024818439 0.708968445904 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 C6 Shell 6 SP 6 bf 21 - 24 -2.975052610754 -0.680031429907 -0.332157269748 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 O7 Shell 7 SP 6 bf 25 - 28 1.219774789368 -1.524456934124 -2.277936459187 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 S8 Shell 8 SPD 6 bf 29 - 37 2.623595369218 0.725657149840 -1.456584003064 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 O9 Shell 9 SP 6 bf 38 - 41 5.217456118051 0.873299876990 -0.688474580734 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 C10 Shell 10 SP 6 bf 42 - 45 -5.169459267569 -0.849113051662 -1.586423306202 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 H11 Shell 11 S 6 bf 46 - 46 -5.895535299742 -2.597952630363 -2.352518280474 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 H12 Shell 12 S 6 bf 47 - 47 -6.395481650532 0.747025080749 -1.937213168250 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 C13 Shell 13 SP 6 bf 48 - 51 -3.120819087026 3.954897948843 0.501601238438 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 H14 Shell 14 S 6 bf 52 - 52 -4.916387755930 4.205233531677 -0.434484050118 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 H15 Shell 15 S 6 bf 53 - 53 -2.380124132055 5.691898395093 1.273159410960 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 H16 Shell 16 S 6 bf 54 - 54 -1.848076156856 -4.643964293473 -0.984949934271 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 H17 Shell 17 S 6 bf 55 - 55 0.891429610998 -4.880363031767 2.890899151265 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 H18 Shell 18 S 6 bf 56 - 56 2.561058854019 -0.857479822819 4.685496470622 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 1.335185456385 3.241035544502 2.748137900830 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 347.9163046060 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=1902523. 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) = 0.740553658591E-02 A.U. after 22 cycles NFock= 21 Conv=0.47D-08 -V/T= 1.0002 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=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.20D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=7.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.44D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.35D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.21D-09 Max=5.15D-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 -- -1.16893 -1.10788 -1.06540 -1.02100 -0.99765 Alpha occ. eigenvalues -- -0.90499 -0.85383 -0.77675 -0.74613 -0.72039 Alpha occ. eigenvalues -- -0.63857 -0.61370 -0.60470 -0.58473 -0.54456 Alpha occ. eigenvalues -- -0.54210 -0.53112 -0.51936 -0.51670 -0.49580 Alpha occ. eigenvalues -- -0.47045 -0.45878 -0.44260 -0.43653 -0.42450 Alpha occ. eigenvalues -- -0.40734 -0.37981 -0.34825 -0.31519 Alpha virt. eigenvalues -- -0.03816 -0.01016 0.01850 0.02342 0.04734 Alpha virt. eigenvalues -- 0.07851 0.09808 0.12866 0.13192 0.14560 Alpha virt. eigenvalues -- 0.15926 0.16590 0.18167 0.19098 0.19997 Alpha virt. eigenvalues -- 0.20526 0.20714 0.20905 0.21287 0.21723 Alpha virt. eigenvalues -- 0.21954 0.22240 0.23147 0.27428 0.28366 Alpha virt. eigenvalues -- 0.29019 0.29442 0.32622 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16893 -1.10788 -1.06540 -1.02100 -0.99765 1 1 C 1S 0.10205 -0.31354 -0.11226 0.10733 0.37523 2 1PX 0.02762 -0.01373 0.02427 0.12726 -0.04804 3 1PY 0.04198 -0.08992 -0.02124 -0.04668 0.01444 4 1PZ 0.02126 -0.04983 -0.03878 0.11503 -0.00200 5 2 C 1S 0.17798 -0.27154 -0.14487 0.13587 -0.34756 6 1PX 0.01431 0.07430 0.02265 0.09085 0.05595 7 1PY -0.05567 0.08386 0.02341 -0.13560 -0.03682 8 1PZ -0.04057 0.01406 -0.01160 0.08320 0.00720 9 3 C 1S 0.11753 -0.28156 -0.11643 0.35310 0.17116 10 1PX 0.00173 0.03714 0.01640 0.02911 -0.08104 11 1PY 0.05541 -0.09482 -0.03777 0.08521 -0.04574 12 1PZ -0.02472 0.05451 0.00365 0.00662 -0.09524 13 4 C 1S 0.15569 -0.27355 -0.13960 0.38218 -0.13012 14 1PX -0.01513 0.07183 0.02669 -0.02650 -0.00339 15 1PY 0.01911 -0.00067 -0.01197 -0.04585 -0.13293 16 1PZ -0.06490 0.08139 0.02575 -0.05311 0.00739 17 5 C 1S 0.11670 -0.32809 -0.16655 -0.29729 -0.32712 18 1PX 0.04171 -0.01892 0.00975 0.14153 -0.06504 19 1PY -0.03073 0.06555 0.00950 -0.06652 -0.17783 20 1PZ 0.00358 -0.00074 -0.01060 0.07893 -0.06955 21 6 C 1S 0.09212 -0.34305 -0.16187 -0.32125 0.29441 22 1PX 0.04101 -0.05646 0.00949 0.13303 -0.07394 23 1PY 0.00527 -0.00478 -0.00990 -0.09512 -0.18741 24 1PZ 0.01741 -0.03503 -0.01815 0.06668 -0.07236 25 7 O 1S 0.38332 -0.11714 0.63591 -0.07713 0.04274 26 1PX 0.12113 0.05364 0.10174 -0.01916 -0.02620 27 1PY 0.16580 -0.00837 0.17326 -0.03624 -0.02542 28 1PZ 0.09607 -0.04471 0.04701 0.01923 0.01828 29 8 S 1S 0.60505 0.15122 0.08708 -0.04816 -0.01514 30 1PX 0.10625 0.25005 -0.29851 -0.00617 0.05766 31 1PY -0.17014 0.03540 -0.24201 0.01573 -0.02757 32 1PZ 0.05625 0.01049 -0.16097 0.04705 -0.03527 33 1D 0 -0.04193 -0.01806 -0.00853 0.00900 -0.00860 34 1D+1 0.04056 0.02772 -0.00137 -0.00839 0.00855 35 1D-1 0.02362 0.00201 0.02728 -0.00693 -0.00341 36 1D+2 0.03602 0.03853 -0.06005 -0.00271 0.00681 37 1D-2 0.04746 0.00112 0.04392 -0.00709 0.00447 38 9 O 1S 0.43108 0.39542 -0.42856 -0.03794 0.08261 39 1PX -0.24334 -0.14664 0.11544 0.01332 -0.01197 40 1PY -0.04103 -0.00822 -0.02322 0.00217 -0.00776 41 1PZ -0.06425 -0.05505 0.02081 0.01670 -0.01670 42 10 C 1S 0.02334 -0.15851 -0.10242 -0.34673 0.30616 43 1PX 0.01867 -0.08044 -0.03841 -0.08925 0.08920 44 1PY 0.00206 -0.00767 -0.00660 -0.03977 -0.04772 45 1PZ 0.00962 -0.04684 -0.02758 -0.05547 0.04181 46 11 H 1S 0.00678 -0.05262 -0.03471 -0.11915 0.13970 47 12 H 1S 0.00730 -0.05498 -0.03921 -0.15089 0.08979 48 13 C 1S 0.03465 -0.14754 -0.10207 -0.31573 -0.33180 49 1PX 0.01716 -0.03769 -0.01902 -0.02078 -0.08600 50 1PY -0.02299 0.08086 0.04486 0.10459 0.07276 51 1PZ 0.00247 -0.00506 -0.00579 0.01254 -0.03243 52 14 H 1S 0.00925 -0.05231 -0.03838 -0.14061 -0.10204 53 15 H 1S 0.01242 -0.04723 -0.03551 -0.10543 -0.14631 54 16 H 1S 0.02523 -0.09817 -0.03577 0.02156 0.17219 55 17 H 1S 0.03038 -0.07881 -0.03523 0.13068 0.06861 56 18 H 1S 0.04614 -0.07597 -0.04721 0.14574 -0.05566 57 19 H 1S 0.05830 -0.07653 -0.05803 0.03470 -0.16270 6 7 8 9 10 O O O O O Eigenvalues -- -0.90499 -0.85383 -0.77675 -0.74613 -0.72039 1 1 C 1S -0.32548 -0.20665 -0.26130 -0.05474 -0.11528 2 1PX -0.10318 0.09580 0.01494 0.06608 0.18029 3 1PY 0.08096 -0.08301 0.19212 -0.06510 -0.11666 4 1PZ -0.09620 0.08714 0.07662 0.13954 0.12484 5 2 C 1S 0.28094 -0.23939 -0.26803 -0.00340 0.14518 6 1PX 0.11100 0.08493 -0.12806 -0.01498 -0.19306 7 1PY -0.09624 -0.07114 -0.14782 0.06717 0.14814 8 1PZ 0.09762 0.09387 -0.07996 -0.17002 -0.08976 9 3 C 1S -0.26861 0.30126 0.07853 0.16892 0.21281 10 1PX 0.10809 0.14869 0.10233 -0.00952 -0.00163 11 1PY 0.11655 0.02392 0.11001 -0.09551 -0.14367 12 1PZ 0.13996 0.16218 0.15239 -0.01497 -0.01497 13 4 C 1S 0.27848 0.29134 0.07848 -0.16691 -0.18649 14 1PX 0.04758 0.05080 -0.03549 -0.03398 -0.11311 15 1PY 0.18694 -0.22024 -0.21003 -0.09873 -0.06860 16 1PZ 0.01586 0.07094 0.01331 -0.08753 -0.06952 17 5 C 1S -0.13876 -0.13169 0.23058 0.03685 0.19838 18 1PX 0.09342 -0.18846 -0.13763 0.07238 0.15606 19 1PY -0.15046 0.18606 -0.25553 0.00560 0.01546 20 1PZ 0.02701 -0.04928 -0.11732 -0.01338 0.10013 21 6 C 1S 0.11866 -0.14719 0.24193 -0.08301 -0.18620 22 1PX -0.18037 -0.21901 0.08815 -0.05345 -0.07322 23 1PY 0.01661 0.06347 0.27365 0.06944 0.15572 24 1PZ -0.10422 -0.09544 0.11437 -0.00556 -0.00131 25 7 O 1S -0.04390 0.06402 -0.02445 -0.45508 0.22164 26 1PX 0.02352 0.06698 0.02959 0.14476 -0.03620 27 1PY 0.03643 0.00235 0.04375 0.22883 -0.11386 28 1PZ -0.02026 -0.03550 -0.02214 0.07258 -0.04690 29 8 S 1S 0.03235 -0.04122 -0.02739 0.46156 -0.22923 30 1PX -0.04101 0.04256 0.01720 -0.07798 0.00989 31 1PY 0.01197 -0.05326 -0.02786 0.05228 -0.00531 32 1PZ 0.03915 -0.05526 -0.05425 0.01567 -0.00070 33 1D 0 0.01046 -0.00339 -0.00707 0.00757 -0.00395 34 1D+1 -0.00560 0.00850 0.00532 -0.00924 -0.00140 35 1D-1 0.00293 0.00394 0.00029 0.00132 0.00450 36 1D+2 -0.00638 -0.00814 0.00406 -0.01047 0.00161 37 1D-2 -0.00191 0.00521 0.00445 -0.00343 -0.00151 38 9 O 1S -0.08156 0.01612 0.04553 -0.44011 0.23850 39 1PX -0.00272 0.01276 0.01868 -0.21144 0.13237 40 1PY 0.00361 -0.01389 -0.01013 0.00041 0.01135 41 1PZ 0.01750 -0.01220 -0.01984 -0.05006 0.03224 42 10 C 1S 0.36083 0.27045 -0.18673 0.11133 0.21542 43 1PX 0.02195 -0.07932 0.11813 -0.07937 -0.18956 44 1PY -0.00141 0.04397 0.12003 0.02250 0.03895 45 1PZ 0.01074 -0.03069 0.09339 -0.03553 -0.09379 46 11 H 1S 0.15939 0.12596 -0.19284 0.06624 0.14698 47 12 H 1S 0.15144 0.18077 -0.09074 0.09157 0.18879 48 13 C 1S -0.33033 0.31125 -0.18950 -0.07924 -0.22983 49 1PX -0.02298 -0.07482 -0.01646 0.03730 0.14476 50 1PY 0.02591 0.04518 -0.18170 -0.03395 -0.16328 51 1PZ -0.00623 -0.02718 -0.04204 -0.00530 0.05178 52 14 H 1S -0.13203 0.19731 -0.08981 -0.05363 -0.20258 53 15 H 1S -0.14569 0.14465 -0.19227 -0.04887 -0.15223 54 16 H 1S -0.14120 -0.08963 -0.24010 -0.05012 -0.05645 55 17 H 1S -0.12991 0.18330 0.02993 0.12036 0.16991 56 18 H 1S 0.14450 0.18342 0.02990 -0.12705 -0.16176 57 19 H 1S 0.12167 -0.10187 -0.24215 -0.00519 0.07620 11 12 13 14 15 O O O O O Eigenvalues -- -0.63857 -0.61370 -0.60470 -0.58473 -0.54456 1 1 C 1S -0.02098 0.07528 -0.16829 -0.04957 0.04517 2 1PX 0.13508 0.19267 0.04655 0.10881 -0.13159 3 1PY 0.19826 -0.23016 0.13772 0.07850 0.02671 4 1PZ 0.14239 0.03354 0.16533 -0.26418 -0.03875 5 2 C 1S -0.01616 0.05061 0.18401 -0.05270 0.01731 6 1PX -0.05297 0.25679 0.13373 0.12431 -0.05011 7 1PY -0.28559 -0.07525 0.18923 0.05819 0.10026 8 1PZ -0.06500 0.12796 0.02517 -0.29737 -0.06708 9 3 C 1S -0.04811 -0.03496 0.19117 -0.00969 -0.02873 10 1PX -0.12629 -0.08224 0.01628 0.27394 0.01452 11 1PY 0.30350 -0.18537 -0.16158 0.01448 -0.19639 12 1PZ -0.17548 -0.22335 0.04555 0.02245 0.11332 13 4 C 1S -0.03815 -0.01698 -0.18068 -0.02627 -0.01660 14 1PX -0.22998 0.12229 -0.09123 0.18379 0.14384 15 1PY 0.06019 0.27414 0.00615 -0.19452 -0.00937 16 1PZ -0.29214 -0.00916 -0.12965 -0.08142 0.21844 17 5 C 1S -0.10219 -0.00818 -0.21136 -0.00127 0.01882 18 1PX 0.05008 -0.23725 0.06911 0.11070 0.12614 19 1PY -0.13782 -0.11668 -0.13623 0.02331 -0.24680 20 1PZ 0.01456 -0.16629 -0.00237 -0.17509 -0.05856 21 6 C 1S -0.10100 -0.03840 0.20490 -0.00325 0.02009 22 1PX 0.12514 -0.03704 -0.16350 0.12532 0.27930 23 1PY 0.01831 0.31744 0.01091 0.02082 0.04590 24 1PZ 0.08596 0.01965 -0.06116 -0.16694 0.11619 25 7 O 1S -0.02092 0.02936 0.04637 0.08616 -0.12752 26 1PX -0.04128 -0.02382 0.00375 -0.36504 -0.04962 27 1PY -0.00710 -0.09336 0.01213 -0.14369 0.36741 28 1PZ 0.10655 0.07093 -0.02153 0.28159 -0.05427 29 8 S 1S -0.04625 0.00110 -0.04869 0.03957 0.03511 30 1PX -0.03830 0.00847 -0.04408 -0.15260 -0.22221 31 1PY -0.03287 -0.00184 0.02188 0.14259 0.05022 32 1PZ 0.07631 0.10404 0.04312 0.38732 -0.15215 33 1D 0 -0.00092 0.00723 0.00784 0.00871 -0.00102 34 1D+1 -0.00749 -0.00158 0.00026 0.00091 0.00170 35 1D-1 -0.01259 -0.00909 0.00955 -0.03313 0.02531 36 1D+2 0.00130 -0.00397 -0.00966 0.02303 -0.00903 37 1D-2 0.00307 -0.00601 0.00366 0.00362 0.04035 38 9 O 1S 0.05803 -0.04442 0.06720 -0.00364 0.22319 39 1PX 0.04158 -0.05290 0.06260 -0.10782 0.30708 40 1PY -0.01623 -0.00724 0.03004 0.08983 0.10450 41 1PZ 0.04833 0.05644 0.06291 0.26429 0.02197 42 10 C 1S 0.08636 -0.02818 -0.04374 0.00415 -0.01038 43 1PX -0.23781 -0.05778 0.29136 0.02839 -0.24499 44 1PY 0.04672 0.33763 0.10042 -0.01254 0.05233 45 1PZ -0.11676 0.02621 0.19571 -0.10738 -0.15127 46 11 H 1S 0.09735 -0.18956 -0.20370 0.03044 0.06966 47 12 H 1S 0.17991 0.18499 -0.10708 -0.00286 0.15634 48 13 C 1S 0.09277 -0.03771 0.04069 0.00494 -0.00555 49 1PX -0.17429 -0.23326 -0.13250 0.05080 -0.17512 50 1PY 0.19869 -0.17653 0.31727 0.04065 0.18833 51 1PZ -0.04981 -0.16935 -0.01528 -0.08342 -0.10372 52 14 H 1S 0.18275 0.15817 0.12734 0.00109 0.16330 53 15 H 1S 0.09927 -0.20796 0.17089 0.01668 0.04245 54 16 H 1S -0.18370 0.11870 -0.23518 0.01829 0.04264 55 17 H 1S -0.25732 0.02004 0.20244 0.05582 0.13482 56 18 H 1S -0.26346 0.03786 -0.19748 0.03833 0.17980 57 19 H 1S -0.18828 0.07161 0.24433 -0.02195 0.04064 16 17 18 19 20 O O O O O Eigenvalues -- -0.54210 -0.53112 -0.51936 -0.51670 -0.49580 1 1 C 1S -0.00363 0.05607 -0.02447 0.08677 -0.05960 2 1PX 0.02363 0.08430 -0.01597 0.08132 0.16271 3 1PY -0.09250 0.34973 -0.07109 -0.09544 0.02696 4 1PZ 0.02550 0.27699 -0.00947 0.00141 0.21005 5 2 C 1S -0.01750 -0.06876 0.04269 -0.06574 -0.08583 6 1PX 0.07791 0.24338 0.11072 -0.04811 0.04988 7 1PY -0.10225 0.37215 -0.10874 0.03261 -0.28799 8 1PZ -0.03129 0.11141 0.00804 -0.05885 0.03765 9 3 C 1S -0.01412 0.03812 0.04768 -0.03726 -0.00482 10 1PX 0.00706 -0.18220 -0.01089 -0.06973 -0.14226 11 1PY -0.00084 0.18172 0.09349 0.21554 -0.29893 12 1PZ -0.08347 -0.15815 0.03478 -0.10670 -0.19827 13 4 C 1S 0.00763 -0.03325 0.02588 0.06895 0.00312 14 1PX 0.03768 0.13544 -0.16360 0.01746 0.15701 15 1PY 0.06058 -0.10983 0.02552 -0.10201 0.32991 16 1PZ -0.09926 0.15127 -0.19532 0.04144 0.08702 17 5 C 1S -0.00158 -0.04439 -0.02875 -0.04833 0.04362 18 1PX -0.04718 -0.17683 -0.07400 0.10283 -0.07710 19 1PY 0.15960 0.16310 0.17768 0.09151 -0.07184 20 1PZ -0.04157 -0.08843 -0.09988 0.00167 -0.04246 21 6 C 1S -0.02799 0.02903 -0.07040 -0.01734 0.04229 22 1PX -0.14550 0.11268 -0.09281 -0.12727 -0.01420 23 1PY -0.02578 -0.10792 -0.05183 0.06296 0.12270 24 1PZ -0.09624 0.09763 -0.14118 -0.12646 0.04479 25 7 O 1S -0.25160 0.00281 0.03933 -0.02205 0.05246 26 1PX 0.22501 -0.03098 -0.24225 -0.11284 -0.13586 27 1PY 0.27735 0.05665 0.24393 0.14478 0.04571 28 1PZ 0.30797 0.05966 -0.23712 -0.04417 -0.02869 29 8 S 1S -0.06779 -0.00324 0.10162 0.05954 0.02872 30 1PX -0.23545 -0.03122 -0.16634 -0.09582 -0.05031 31 1PY -0.30222 0.02870 0.31353 0.12676 0.13957 32 1PZ 0.11972 0.02172 -0.16531 -0.10886 0.02851 33 1D 0 0.00561 -0.00417 0.00947 -0.00549 0.00166 34 1D+1 -0.00675 0.01246 0.00728 -0.00297 0.01911 35 1D-1 -0.00029 0.00643 0.03011 0.00957 0.00599 36 1D+2 -0.07254 -0.00777 0.02432 0.00948 0.01630 37 1D-2 0.00484 0.01942 0.06570 0.03394 0.03990 38 9 O 1S 0.25775 0.01796 0.10871 0.06957 0.00365 39 1PX 0.37532 0.01077 0.13309 0.10401 -0.05331 40 1PY -0.22261 0.05579 0.39851 0.17203 0.21116 41 1PZ 0.29157 0.05709 -0.07216 -0.06378 0.05920 42 10 C 1S 0.00049 0.01150 -0.01594 0.03275 0.03245 43 1PX 0.14924 -0.12147 0.13820 0.07448 0.02944 44 1PY -0.08262 -0.04119 -0.15276 0.48440 -0.23038 45 1PZ 0.06024 -0.04234 -0.00297 0.09899 -0.01076 46 11 H 1S -0.00498 0.06536 0.05062 -0.33044 0.15866 47 12 H 1S -0.12111 0.04134 -0.14583 0.22899 -0.14670 48 13 C 1S 0.01187 -0.01070 0.02349 -0.03289 0.02723 49 1PX 0.10811 0.08048 -0.09554 0.30170 0.25223 50 1PY -0.12655 -0.20016 -0.26353 0.16271 0.14741 51 1PZ 0.00786 -0.01087 -0.16678 0.15308 0.17857 52 14 H 1S -0.08171 -0.07265 0.09332 -0.22476 -0.20924 53 15 H 1S -0.04375 -0.10200 -0.22136 0.20067 0.22250 54 16 H 1S 0.03254 -0.30472 0.03840 0.08169 -0.16340 55 17 H 1S -0.02564 -0.17448 -0.02878 -0.20134 0.10477 56 18 H 1S -0.02996 0.13475 -0.18065 0.07185 0.12755 57 19 H 1S -0.06098 0.28398 -0.01462 -0.03525 -0.19763 21 22 23 24 25 O O O O O Eigenvalues -- -0.47045 -0.45878 -0.44260 -0.43653 -0.42450 1 1 C 1S 0.01410 -0.01025 0.00389 -0.02554 0.02571 2 1PX -0.24222 0.20391 0.07188 0.11499 -0.11829 3 1PY -0.05545 -0.20702 0.24651 -0.07077 0.12083 4 1PZ 0.10328 0.17474 0.02653 -0.17170 0.02140 5 2 C 1S -0.03247 0.01165 0.02242 -0.02718 0.03403 6 1PX -0.09998 -0.22122 -0.29141 -0.02745 0.10803 7 1PY -0.03486 0.14476 -0.11076 0.11331 -0.11123 8 1PZ -0.01817 -0.22904 0.01030 0.19760 -0.22575 9 3 C 1S -0.01734 -0.02968 -0.00774 -0.01347 -0.02421 10 1PX -0.15351 -0.16035 -0.03626 0.16586 0.10021 11 1PY -0.01593 0.16750 -0.20834 0.07219 -0.08920 12 1PZ 0.19282 -0.21313 -0.05643 -0.00677 -0.03531 13 4 C 1S 0.00080 0.02697 -0.01345 -0.01211 -0.00583 14 1PX -0.09054 0.15598 0.03066 -0.07941 0.18883 15 1PY -0.02392 -0.14815 0.15762 -0.07957 0.04301 16 1PZ 0.10371 0.20266 0.17971 -0.00763 -0.13465 17 5 C 1S -0.00745 0.06045 -0.03161 0.00543 -0.00428 18 1PX -0.06161 0.23756 0.16363 -0.24673 0.11137 19 1PY 0.01986 -0.12949 0.20696 -0.15601 0.10865 20 1PZ 0.24439 0.04657 0.23971 0.24922 -0.09077 21 6 C 1S -0.02756 -0.06051 -0.04420 0.01244 0.02536 22 1PX -0.16583 -0.23127 -0.06152 -0.07520 0.01518 23 1PY -0.14703 0.14430 -0.29683 0.11702 -0.18735 24 1PZ 0.26688 -0.05284 -0.13763 0.17440 0.09141 25 7 O 1S 0.07258 0.02209 -0.01830 -0.04304 0.02402 26 1PX 0.02542 0.11541 -0.24885 -0.00872 0.52139 27 1PY 0.05107 -0.09724 0.06254 0.01278 -0.34485 28 1PZ -0.05775 0.00045 0.30556 0.52168 0.06431 29 8 S 1S 0.01032 0.01454 -0.01202 0.00936 0.03203 30 1PX -0.09274 -0.00468 -0.00268 -0.01608 0.04787 31 1PY 0.08639 0.04509 -0.02059 0.02314 0.06725 32 1PZ 0.25896 0.01308 -0.00532 -0.01661 -0.01044 33 1D 0 0.03160 0.00173 -0.05615 -0.07581 0.01231 34 1D+1 0.09156 -0.01441 -0.02106 -0.04596 -0.09688 35 1D-1 0.03537 0.00757 -0.03807 -0.01804 0.02262 36 1D+2 -0.03074 -0.02499 0.05477 -0.02345 -0.12672 37 1D-2 0.04799 -0.00147 0.03085 0.11267 0.01885 38 9 O 1S 0.00065 0.00490 -0.01197 0.01355 0.01281 39 1PX -0.19026 0.02034 -0.02302 0.08995 0.21027 40 1PY 0.23095 0.09688 -0.04002 0.36550 0.42497 41 1PZ 0.56479 0.02019 -0.22378 -0.23603 -0.12557 42 10 C 1S -0.00942 0.03205 0.02720 -0.00483 -0.00843 43 1PX -0.13474 0.18418 0.09722 -0.07056 -0.08750 44 1PY 0.07861 -0.20554 0.15637 -0.10681 0.07592 45 1PZ 0.22299 0.09653 0.05116 0.09898 0.07634 46 11 H 1S -0.08574 0.07849 -0.14869 0.06768 -0.06273 47 12 H 1S 0.07921 -0.20092 0.07615 -0.05548 0.08144 48 13 C 1S -0.00107 -0.03340 0.01457 -0.01499 0.01827 49 1PX -0.11308 -0.23397 -0.16314 -0.12584 0.07576 50 1PY -0.07521 0.09851 -0.16818 0.01085 -0.03737 51 1PZ 0.12121 -0.15352 -0.03550 0.28430 -0.12382 52 14 H 1S 0.03307 0.19722 0.13218 -0.02976 0.00591 53 15 H 1S -0.04952 -0.06651 -0.17557 0.05519 -0.03621 54 16 H 1S 0.03658 0.02227 -0.20275 0.09710 -0.06306 55 17 H 1S 0.00932 -0.23584 0.11981 -0.01305 0.07055 56 18 H 1S 0.01410 0.23508 0.11889 -0.05995 0.02344 57 19 H 1S -0.07296 -0.02812 -0.16596 0.11315 -0.08753 26 27 28 29 30 O O O O V Eigenvalues -- -0.40734 -0.37981 -0.34825 -0.31519 -0.03816 1 1 C 1S 0.00075 0.03937 0.01444 0.01674 0.03645 2 1PX 0.02257 0.17237 0.02682 0.25485 0.33631 3 1PY 0.01610 0.12514 -0.00072 0.11585 0.13398 4 1PZ -0.01169 -0.11940 -0.03963 -0.21139 -0.28170 5 2 C 1S 0.02948 -0.00432 0.02229 -0.06103 0.04501 6 1PX 0.14916 -0.09826 -0.05735 -0.24193 0.18071 7 1PY -0.02569 0.02391 0.02189 0.03902 -0.03102 8 1PZ -0.25982 0.06091 0.04576 0.35655 -0.25540 9 3 C 1S -0.02318 0.00556 -0.00975 -0.00298 0.00997 10 1PX 0.20997 0.29485 0.23509 0.25852 -0.09075 11 1PY 0.00148 -0.00103 0.01005 -0.00451 -0.01862 12 1PZ -0.16972 -0.29029 -0.18241 -0.18159 0.04747 13 4 C 1S -0.01959 -0.02216 0.00347 0.00891 0.00018 14 1PX 0.30760 0.18159 0.14356 -0.18910 -0.31302 15 1PY -0.05804 -0.01243 -0.00498 0.06178 0.04931 16 1PZ -0.22066 -0.12405 -0.15293 0.13845 0.30516 17 5 C 1S 0.00306 0.00700 0.02411 -0.01422 -0.03367 18 1PX -0.07642 -0.08989 0.13838 0.06988 0.05792 19 1PY -0.01312 -0.02701 0.02520 0.03339 0.05030 20 1PZ 0.18261 0.30832 -0.13523 -0.11353 -0.17219 21 6 C 1S -0.00543 0.02503 0.00814 0.01786 0.00017 22 1PX -0.19880 0.15580 -0.06079 -0.05505 0.10397 23 1PY -0.09624 -0.02865 -0.04180 -0.03883 0.02484 24 1PZ 0.33776 -0.23634 0.12583 0.12369 -0.18175 25 7 O 1S 0.01418 -0.05120 -0.01851 -0.05119 -0.05542 26 1PX -0.24124 0.20747 0.03286 -0.00329 0.13133 27 1PY 0.01474 0.06015 0.40870 -0.16903 0.05755 28 1PZ -0.23617 -0.29872 -0.00961 -0.03763 -0.20204 29 8 S 1S 0.08519 0.00128 -0.39895 0.26406 -0.08312 30 1PX -0.07389 0.04559 0.15142 -0.03673 -0.03191 31 1PY 0.06099 -0.02407 -0.23035 0.12206 -0.14765 32 1PZ -0.04109 -0.11221 -0.02417 -0.19776 0.12508 33 1D 0 0.04372 0.04709 -0.08775 0.06158 0.00547 34 1D+1 -0.04499 0.06575 0.13394 0.00383 0.00209 35 1D-1 -0.02704 0.04721 0.08080 -0.04250 0.06731 36 1D+2 0.04281 -0.04366 0.10199 -0.07732 0.02664 37 1D-2 -0.09729 0.00880 0.17730 -0.08749 0.01150 38 9 O 1S 0.02529 -0.00034 -0.02195 0.00577 0.01175 39 1PX 0.14785 -0.05804 -0.38209 0.11635 -0.03088 40 1PY -0.31335 0.11478 0.19135 -0.06320 0.06449 41 1PZ -0.15787 0.28352 -0.03602 0.29740 -0.08987 42 10 C 1S 0.00229 0.00577 0.00081 0.00666 0.01190 43 1PX -0.18015 0.16000 -0.10670 -0.13732 -0.17961 44 1PY -0.05921 0.07573 -0.03453 -0.05698 -0.07284 45 1PZ 0.33998 -0.27778 0.19660 0.26357 0.35207 46 11 H 1S -0.01056 -0.01597 -0.00555 0.00116 -0.00079 47 12 H 1S 0.00533 0.01780 0.00546 -0.00175 -0.00437 48 13 C 1S 0.00537 -0.00311 -0.00410 -0.00514 0.01366 49 1PX -0.08983 -0.20571 0.11901 0.14823 -0.14620 50 1PY -0.04845 -0.07756 0.05574 0.06079 -0.07487 51 1PZ 0.16303 0.31004 -0.25645 -0.29109 0.28859 52 14 H 1S 0.00334 0.02732 0.01758 0.00694 -0.01030 53 15 H 1S -0.00832 -0.02415 -0.00981 -0.00752 0.00200 54 16 H 1S -0.00901 -0.04827 0.01895 -0.02070 -0.00397 55 17 H 1S -0.00357 0.00808 0.00263 0.03466 0.02141 56 18 H 1S 0.03624 0.01943 -0.01141 -0.02948 0.01247 57 19 H 1S -0.02751 -0.00247 0.02145 0.01560 -0.01914 31 32 33 34 35 V V V V V Eigenvalues -- -0.01016 0.01850 0.02342 0.04734 0.07851 1 1 C 1S 0.00096 -0.00952 -0.02856 0.01537 0.03099 2 1PX -0.02298 -0.16384 -0.26415 0.14560 0.26135 3 1PY -0.01824 -0.07861 -0.10018 0.06518 0.12389 4 1PZ 0.03352 0.15248 0.21163 -0.14315 -0.21383 5 2 C 1S -0.03490 -0.00396 -0.08697 -0.01891 -0.07144 6 1PX -0.07749 0.01799 -0.25344 -0.05743 -0.13989 7 1PY 0.01952 -0.00343 0.05341 -0.00612 0.04050 8 1PZ 0.08368 -0.03280 0.36042 0.09941 0.24351 9 3 C 1S -0.01758 -0.01887 0.01663 0.02669 0.01189 10 1PX 0.22307 0.28291 0.04704 -0.21287 -0.22278 11 1PY -0.00186 0.00776 0.00900 -0.00263 0.01882 12 1PZ -0.19268 -0.22513 -0.06715 0.15414 0.24028 13 4 C 1S -0.01834 0.03987 0.00984 -0.02975 -0.01537 14 1PX -0.19785 -0.19932 0.18037 0.18901 0.22765 15 1PY -0.01707 0.03508 -0.02380 -0.03575 0.03341 16 1PZ 0.20656 0.15314 -0.18140 -0.14967 -0.19036 17 5 C 1S -0.03302 -0.01363 0.02488 -0.01123 0.00107 18 1PX -0.13011 0.08980 0.15073 -0.18372 0.20896 19 1PY -0.02472 0.03620 0.04268 -0.05577 0.09711 20 1PZ 0.12324 -0.24912 -0.25063 0.34466 -0.27780 21 6 C 1S 0.01921 0.01964 0.00421 0.00106 -0.00576 22 1PX -0.06941 -0.02485 0.18886 0.15089 -0.19584 23 1PY -0.05238 -0.05133 0.06615 0.05969 -0.02392 24 1PZ 0.15404 0.06985 -0.33713 -0.25978 0.35965 25 7 O 1S 0.00166 0.10170 0.00910 0.04686 -0.05946 26 1PX 0.04479 0.25210 -0.06254 0.28139 0.08476 27 1PY 0.05043 0.04320 -0.04909 0.05632 -0.07959 28 1PZ -0.29680 0.16169 -0.07382 -0.01160 -0.10422 29 8 S 1S 0.04361 -0.14937 0.09632 -0.09528 -0.00186 30 1PX -0.17072 -0.25459 -0.03679 -0.27822 -0.30139 31 1PY -0.10707 0.49679 -0.07019 0.36147 -0.04670 32 1PZ 0.62856 -0.06393 0.27760 0.12810 0.06984 33 1D 0 -0.00949 -0.12562 -0.00073 -0.09863 -0.03996 34 1D+1 -0.04466 0.08088 -0.03188 0.07533 0.05590 35 1D-1 0.05364 0.02683 -0.02420 0.05307 0.00200 36 1D+2 0.01645 0.03501 -0.01386 0.01467 0.08932 37 1D-2 -0.00996 0.02286 -0.02381 0.02474 -0.03280 38 9 O 1S -0.00857 0.08610 -0.02344 0.07084 0.07151 39 1PX 0.12363 -0.20790 0.10518 -0.12592 -0.10441 40 1PY 0.06247 -0.26591 0.05318 -0.18042 0.01763 41 1PZ -0.29717 -0.06054 -0.09268 -0.12948 -0.09496 42 10 C 1S -0.00816 -0.01274 -0.01076 0.00692 0.01472 43 1PX 0.10095 0.02225 -0.19071 -0.10977 0.14087 44 1PY 0.04159 0.01359 -0.06661 -0.04342 0.05013 45 1PZ -0.20722 -0.07605 0.31564 0.21410 -0.21208 46 11 H 1S -0.00063 -0.00500 -0.00314 0.00068 0.01182 47 12 H 1S 0.00533 0.00999 0.00578 -0.00322 -0.01332 48 13 C 1S 0.00390 0.00046 -0.01836 -0.00049 -0.01345 49 1PX 0.10964 -0.12263 -0.14832 0.14430 -0.11546 50 1PY 0.03524 -0.04869 -0.03122 0.05501 -0.02377 51 1PZ -0.19099 0.22486 0.24462 -0.26253 0.19670 52 14 H 1S -0.01018 -0.00652 0.00823 0.00178 0.01370 53 15 H 1S 0.00276 0.00675 0.00080 -0.00499 -0.01167 54 16 H 1S 0.00033 -0.00425 -0.01901 0.01077 0.04235 55 17 H 1S 0.00061 0.00306 -0.02412 -0.00670 0.01464 56 18 H 1S -0.00464 -0.01604 -0.02218 0.01116 -0.01357 57 19 H 1S -0.01737 -0.01099 0.00666 -0.01313 -0.01074 36 37 38 39 40 V V V V V Eigenvalues -- 0.09808 0.12866 0.13192 0.14560 0.15926 1 1 C 1S 0.01678 0.21593 0.03213 -0.26591 -0.05906 2 1PX 0.13736 -0.25152 -0.02840 0.17434 0.16118 3 1PY 0.05656 0.35214 0.06278 -0.28544 -0.08106 4 1PZ -0.10955 -0.08823 0.13288 0.01854 0.19446 5 2 C 1S -0.03381 0.13569 -0.08881 0.12818 -0.06530 6 1PX -0.01650 -0.32102 0.24836 -0.30947 -0.09561 7 1PY 0.01284 0.12158 0.05570 0.07913 0.31794 8 1PZ 0.06347 -0.21069 0.08740 -0.17524 -0.14788 9 3 C 1S 0.01511 -0.00719 0.00519 -0.04908 0.14790 10 1PX -0.06964 -0.00833 0.12523 -0.10706 0.20089 11 1PY 0.01540 0.05958 0.09289 -0.16137 0.37214 12 1PZ 0.07293 -0.04814 0.06368 -0.06187 0.25805 13 4 C 1S -0.00092 0.01631 -0.01325 0.12113 -0.06306 14 1PX 0.05391 -0.03333 0.01795 -0.08571 0.10340 15 1PY 0.02796 0.13435 0.10987 -0.06665 0.59129 16 1PZ -0.04430 -0.08393 0.09645 -0.16396 0.03663 17 5 C 1S 0.01858 -0.20823 -0.12970 -0.39524 0.03718 18 1PX 0.12245 -0.28331 0.36056 -0.16067 -0.15725 19 1PY 0.04995 0.19323 0.37155 0.24125 -0.05788 20 1PZ -0.07943 -0.11649 0.31644 -0.05815 -0.05067 21 6 C 1S 0.01696 -0.11295 0.19738 0.42048 0.01109 22 1PX -0.03249 -0.24077 0.19459 0.27034 0.08336 23 1PY 0.01223 0.42006 0.45074 -0.05728 -0.19855 24 1PZ 0.11048 -0.05442 0.14447 0.15133 -0.03408 25 7 O 1S 0.15168 0.00350 -0.00673 0.00140 -0.00113 26 1PX 0.06950 0.01073 -0.00945 -0.01234 -0.01226 27 1PY 0.34018 0.01035 -0.02562 0.00175 -0.00434 28 1PZ 0.03090 -0.00306 0.00161 0.01116 0.00038 29 8 S 1S -0.00609 -0.00563 0.00143 0.00076 0.00342 30 1PX 0.55183 0.01967 -0.03851 0.01550 -0.00085 31 1PY 0.36385 0.00849 -0.02455 -0.00284 -0.01453 32 1PZ 0.26500 -0.00182 -0.01337 -0.01146 0.00376 33 1D 0 -0.00561 -0.00160 0.00453 -0.00030 -0.00161 34 1D+1 -0.05218 -0.00672 0.00455 -0.00891 -0.00246 35 1D-1 0.09757 0.00822 -0.00819 -0.00476 0.00115 36 1D+2 -0.27630 -0.00940 0.01825 -0.00025 0.00328 37 1D-2 0.13585 0.00142 -0.01461 0.00119 -0.00875 38 9 O 1S -0.16163 -0.00329 0.01054 -0.00255 -0.00036 39 1PX 0.28807 0.00105 -0.01657 0.00086 0.00162 40 1PY -0.15107 -0.00283 0.01055 0.00192 0.00673 41 1PZ 0.03904 0.00618 -0.00582 0.01081 -0.00039 42 10 C 1S 0.00944 -0.04914 0.02148 -0.08230 0.01122 43 1PX 0.04196 -0.10601 0.06242 -0.02796 0.02448 44 1PY 0.01402 0.07273 0.06943 -0.00781 -0.05363 45 1PZ -0.04289 -0.04017 0.07399 -0.02204 0.01982 46 11 H 1S 0.00944 0.09658 0.15429 0.05593 -0.06157 47 12 H 1S -0.00443 -0.15289 -0.06186 0.07828 0.07577 48 13 C 1S -0.00618 -0.04923 0.00891 0.06768 -0.03022 49 1PX -0.03715 -0.08755 0.06608 0.01455 -0.03267 50 1PY -0.00329 0.09558 0.06413 -0.03241 0.02991 51 1PZ 0.07050 -0.03039 0.02970 0.01176 -0.03305 52 14 H 1S 0.01706 -0.10313 0.12458 -0.05447 -0.04119 53 15 H 1S -0.01413 0.01172 -0.17609 -0.05932 0.04065 54 16 H 1S 0.03568 0.01779 0.13617 0.03764 0.14715 55 17 H 1S 0.00708 0.14633 0.02065 -0.07788 0.06480 56 18 H 1S -0.01198 0.11380 -0.10026 0.11269 -0.03474 57 19 H 1S -0.03693 -0.02637 -0.16910 0.01565 -0.16944 41 42 43 44 45 V V V V V Eigenvalues -- 0.16590 0.18167 0.19098 0.19997 0.20526 1 1 C 1S 0.24292 0.34245 -0.08807 -0.09094 -0.11797 2 1PX 0.20498 0.14875 -0.03031 -0.04734 0.14995 3 1PY 0.02292 -0.09049 0.14221 -0.01018 0.23364 4 1PZ 0.29576 0.14811 0.07455 -0.06106 0.26257 5 2 C 1S 0.34736 -0.17809 -0.18085 0.14998 -0.24199 6 1PX -0.12205 -0.04610 -0.07848 0.06697 -0.08146 7 1PY -0.32881 0.19628 -0.07419 -0.11533 -0.24929 8 1PZ 0.06020 -0.11415 -0.07048 0.08021 -0.10199 9 3 C 1S -0.11150 -0.36393 -0.11943 0.13106 -0.15467 10 1PX 0.27590 0.09884 -0.02754 -0.01002 0.03205 11 1PY 0.01511 -0.26405 0.05903 0.00017 -0.02587 12 1PZ 0.33984 0.16619 -0.05385 -0.03724 0.04190 13 4 C 1S -0.28136 0.45520 -0.08731 -0.19472 0.05407 14 1PX 0.19111 -0.05330 -0.16684 -0.02185 -0.00450 15 1PY -0.21310 -0.01085 0.04221 -0.08962 -0.00461 16 1PZ 0.21711 -0.09433 -0.18455 0.01740 0.00574 17 5 C 1S -0.20592 0.13164 -0.11580 0.33055 0.11749 18 1PX -0.10497 -0.09079 0.04265 -0.23524 -0.02355 19 1PY -0.02240 0.08853 -0.13962 0.38975 0.13257 20 1PZ -0.10249 -0.00035 -0.00539 -0.06515 0.02218 21 6 C 1S -0.04921 -0.14513 -0.34443 -0.11462 0.14714 22 1PX 0.06244 0.11269 0.30545 0.18736 -0.16645 23 1PY 0.04446 0.00905 0.04006 -0.04622 -0.01913 24 1PZ 0.01924 0.04659 0.16673 0.10497 -0.12098 25 7 O 1S 0.00466 -0.00081 -0.00082 -0.00022 -0.00045 26 1PX 0.00475 0.00422 0.00658 -0.00179 -0.00017 27 1PY 0.01118 0.00327 -0.00323 -0.00015 0.00070 28 1PZ -0.00420 -0.01134 -0.00951 0.00705 -0.00733 29 8 S 1S -0.00650 0.00270 -0.00291 -0.00139 -0.00123 30 1PX 0.02309 -0.00273 0.00051 -0.00055 0.00018 31 1PY 0.00958 -0.00180 0.00518 -0.00060 0.00266 32 1PZ -0.01271 0.01217 0.00810 -0.01141 0.00621 33 1D 0 0.01136 -0.00458 -0.00536 0.00954 -0.00144 34 1D+1 -0.01177 0.00908 -0.00411 -0.00208 -0.00189 35 1D-1 0.00290 0.01003 -0.00729 -0.00369 -0.01132 36 1D+2 -0.00027 -0.00541 -0.00135 0.00218 0.00079 37 1D-2 0.00735 -0.00325 -0.00094 0.00283 0.00289 38 9 O 1S -0.00314 -0.00054 -0.00094 0.00145 -0.00109 39 1PX -0.00053 0.00367 0.00176 -0.00447 0.00277 40 1PY -0.00298 -0.00023 -0.00111 0.00021 -0.00141 41 1PZ 0.00852 -0.00261 -0.00354 0.00160 -0.00265 42 10 C 1S 0.05775 0.11868 0.20554 0.07436 -0.07430 43 1PX 0.05661 0.14161 0.39880 0.21250 -0.19100 44 1PY 0.04252 0.01643 0.04399 -0.09106 -0.16594 45 1PZ 0.04935 0.08630 0.23343 0.09493 -0.13061 46 11 H 1S 0.04299 0.01357 0.09033 -0.03935 -0.19774 47 12 H 1S -0.04425 -0.00978 0.06980 0.16706 0.05583 48 13 C 1S 0.09247 -0.10091 0.06163 -0.20073 -0.08173 49 1PX -0.00626 -0.07877 0.07015 -0.25143 0.03734 50 1PY -0.11337 0.14496 -0.17140 0.46876 0.19250 51 1PZ -0.00993 -0.02682 0.00599 -0.04245 0.05633 52 14 H 1S -0.09571 -0.01922 0.02399 -0.14113 0.10841 53 15 H 1S 0.04632 -0.00605 0.06155 -0.11314 -0.14819 54 16 H 1S 0.03672 -0.24646 0.20578 0.02094 0.40662 55 17 H 1S -0.14387 -0.01192 0.18644 -0.09755 0.07409 56 18 H 1S -0.07838 -0.26955 0.29833 0.14432 -0.04706 57 19 H 1S 0.03189 0.04741 0.26020 -0.07125 0.43707 46 47 48 49 50 V V V V V Eigenvalues -- 0.20714 0.20905 0.21287 0.21723 0.21954 1 1 C 1S 0.29355 -0.03399 0.04695 -0.05543 0.09260 2 1PX 0.03071 -0.08935 -0.10791 0.06437 0.02768 3 1PY -0.18525 0.13300 -0.19891 0.18306 -0.04933 4 1PZ -0.01552 -0.04927 -0.21229 0.12584 0.01381 5 2 C 1S -0.01533 0.17633 -0.14145 0.10340 -0.11903 6 1PX 0.02280 -0.05291 -0.16979 0.04012 0.04149 7 1PY -0.00357 0.08464 -0.26168 0.13539 -0.08694 8 1PZ 0.02355 -0.00264 -0.14165 0.03936 0.00267 9 3 C 1S -0.08345 0.00030 0.19488 0.01132 -0.03811 10 1PX 0.12658 -0.08841 -0.02955 0.05665 0.04174 11 1PY 0.05405 -0.00216 0.18443 -0.21386 0.03119 12 1PZ 0.16788 -0.11203 -0.02956 0.05419 0.05766 13 4 C 1S -0.23752 0.15293 -0.01028 0.03059 -0.06019 14 1PX -0.20858 0.15892 0.20977 -0.08177 -0.05514 15 1PY 0.05163 -0.08607 0.15047 -0.05369 0.03173 16 1PZ -0.22417 0.16118 0.21292 -0.08301 -0.04997 17 5 C 1S -0.03186 -0.15663 -0.02711 0.08554 0.03156 18 1PX 0.01616 -0.05773 -0.06585 -0.11214 0.12186 19 1PY -0.01460 -0.05940 0.04510 -0.07209 0.17103 20 1PZ -0.00023 -0.04803 -0.02705 -0.07409 0.10508 21 6 C 1S 0.05782 -0.11207 -0.00590 -0.05318 0.14285 22 1PX -0.08914 0.02262 0.03314 -0.12618 -0.10300 23 1PY 0.09432 0.16178 -0.00649 -0.12098 0.09900 24 1PZ -0.03259 0.05279 0.03354 -0.10134 -0.04141 25 7 O 1S 0.00193 -0.00084 0.00206 -0.00156 0.00049 26 1PX 0.00306 0.00154 0.00284 -0.00048 0.00074 27 1PY 0.00397 -0.00002 0.00155 0.00014 0.00087 28 1PZ -0.00767 0.00430 -0.00036 0.00210 -0.00389 29 8 S 1S -0.00156 -0.00075 -0.00132 0.00010 -0.00032 30 1PX -0.00144 0.00473 0.00278 0.00033 -0.00350 31 1PY 0.00269 -0.00144 0.00330 -0.00278 0.00039 32 1PZ 0.00592 -0.00829 0.00571 -0.00455 0.00561 33 1D 0 0.00204 0.00149 -0.00822 0.00371 -0.00056 34 1D+1 0.00428 -0.00572 -0.00480 0.00039 0.00554 35 1D-1 0.00300 0.00599 -0.00177 0.00347 -0.00220 36 1D+2 -0.00138 0.00003 -0.00095 -0.00032 -0.00105 37 1D-2 0.00445 -0.00403 0.00583 -0.00335 0.00219 38 9 O 1S -0.00039 0.00057 -0.00146 0.00076 -0.00009 39 1PX 0.00121 -0.00322 0.00274 -0.00227 0.00162 40 1PY -0.00118 0.00110 -0.00308 0.00163 -0.00067 41 1PZ -0.00468 0.00586 -0.00061 0.00161 -0.00407 42 10 C 1S -0.03983 -0.04330 -0.17314 -0.35004 -0.31218 43 1PX -0.04091 0.21151 0.13099 0.10866 0.05337 44 1PY -0.24287 -0.45673 0.12866 0.19734 -0.14263 45 1PZ -0.07366 0.02013 0.09458 0.10530 0.00222 46 11 H 1S -0.19637 -0.27476 0.30114 0.45310 0.12253 47 12 H 1S 0.16276 0.47845 0.09665 0.14508 0.34032 48 13 C 1S -0.01212 -0.01889 -0.05416 -0.19566 -0.25883 49 1PX 0.24623 0.16178 0.14753 0.21684 -0.26962 50 1PY 0.08535 -0.08497 0.09163 0.03774 -0.26344 51 1PZ 0.15635 0.07357 0.09950 0.12547 -0.20689 52 14 H 1S 0.27918 0.15627 0.18681 0.34554 -0.12702 53 15 H 1S -0.21728 -0.00057 -0.13682 -0.00590 0.54619 54 16 H 1S -0.33633 0.07754 -0.29132 0.21236 -0.08885 55 17 H 1S 0.01420 0.06689 0.02440 -0.21314 0.02265 56 18 H 1S 0.42825 -0.29642 -0.24021 0.07725 0.09641 57 19 H 1S -0.00521 -0.17129 0.39437 -0.19601 0.11221 51 52 53 54 55 V V V V V Eigenvalues -- 0.22240 0.23147 0.27428 0.28366 0.29019 1 1 C 1S -0.00049 0.04917 -0.00600 -0.00316 0.00307 2 1PX 0.10800 -0.00011 -0.01258 -0.00452 0.00234 3 1PY -0.10764 0.05865 0.00158 -0.00350 0.00082 4 1PZ 0.08566 0.01954 0.01232 0.00495 -0.01023 5 2 C 1S 0.15247 -0.08265 0.00084 -0.02254 -0.02761 6 1PX 0.06445 0.02850 0.00089 -0.01609 -0.03115 7 1PY 0.00649 0.04210 0.00624 -0.00328 0.01436 8 1PZ 0.09453 0.00388 -0.00573 0.04083 0.02939 9 3 C 1S -0.41719 0.01190 0.00095 -0.00132 0.00397 10 1PX -0.14887 0.03721 0.00293 -0.00006 -0.00092 11 1PY 0.35618 -0.06893 -0.00075 0.00145 -0.00289 12 1PZ -0.12022 0.04092 -0.00151 -0.00098 0.00033 13 4 C 1S -0.02959 0.02723 0.00219 0.00100 0.00651 14 1PX 0.02491 -0.03778 -0.00258 0.00752 0.00024 15 1PY -0.19228 0.03923 0.00270 -0.00063 0.00664 16 1PZ 0.03018 -0.04583 0.00210 -0.01576 -0.00153 17 5 C 1S 0.06555 -0.02293 -0.00211 0.00509 0.00014 18 1PX -0.04632 0.12831 -0.00090 0.00262 0.00804 19 1PY 0.01247 -0.17681 0.00097 0.00219 -0.00301 20 1PZ -0.03251 0.03873 -0.00055 0.00497 -0.00527 21 6 C 1S 0.07105 -0.00938 -0.00072 0.00214 -0.00065 22 1PX -0.03150 -0.13450 0.00327 -0.00125 -0.00009 23 1PY -0.11630 0.02715 0.00218 -0.00101 0.00028 24 1PZ -0.05262 -0.07075 -0.00176 -0.00096 -0.00049 25 7 O 1S -0.00060 -0.00041 -0.05814 0.00389 0.04969 26 1PX -0.00230 0.00183 -0.00785 -0.01516 0.08175 27 1PY 0.00316 -0.00119 -0.21625 0.00587 0.09325 28 1PZ -0.00140 -0.00320 -0.04471 0.05113 0.09019 29 8 S 1S -0.00048 0.00157 0.10856 -0.00082 -0.06842 30 1PX 0.00271 -0.00223 0.00819 0.00635 -0.03264 31 1PY 0.00097 0.00143 -0.00751 0.01331 0.06968 32 1PZ -0.00701 0.00562 -0.01319 -0.03847 0.02133 33 1D 0 0.01163 -0.00574 0.00005 -0.07900 0.94519 34 1D+1 0.00072 0.00567 0.16733 -0.56882 -0.15766 35 1D-1 -0.00144 0.00173 0.19659 0.73861 -0.05782 36 1D+2 0.00283 -0.00181 0.40520 0.26733 0.13166 37 1D-2 0.00446 0.00054 0.80575 -0.19036 0.05373 38 9 O 1S 0.00024 -0.00055 -0.05873 0.00322 0.04221 39 1PX -0.00127 0.00269 0.18067 -0.03578 -0.09736 40 1PY 0.00031 -0.00081 -0.12791 -0.00450 -0.01421 41 1PZ 0.00218 -0.00227 0.05192 0.08997 -0.08049 42 10 C 1S -0.14810 -0.28520 0.00124 -0.00141 -0.00032 43 1PX -0.00718 0.10253 0.00020 -0.00127 0.00056 44 1PY 0.09516 -0.05989 -0.00043 0.00035 0.00006 45 1PZ 0.01998 0.04589 0.00161 -0.00101 0.00043 46 11 H 1S 0.17593 0.17947 -0.00053 0.00031 0.00053 47 12 H 1S 0.03666 0.31572 -0.00027 0.00011 0.00050 48 13 C 1S 0.00737 0.50245 -0.00089 -0.00098 0.00234 49 1PX -0.00642 -0.13491 0.00054 -0.00141 -0.00113 50 1PY 0.09079 0.13294 -0.00115 0.00230 -0.00215 51 1PZ 0.01758 -0.04398 0.00042 -0.00263 0.00113 52 14 H 1S -0.01552 -0.48475 0.00103 -0.00116 -0.00125 53 15 H 1S -0.06999 -0.36628 0.00110 -0.00012 -0.00047 54 16 H 1S -0.02596 0.00534 0.00034 0.00057 -0.00014 55 17 H 1S 0.65180 -0.07835 -0.00167 0.00195 -0.00345 56 18 H 1S -0.02207 0.02732 -0.00104 0.00340 -0.00298 57 19 H 1S -0.14953 0.03166 -0.00236 0.00543 0.00534 56 57 V V Eigenvalues -- 0.29442 0.32622 1 1 C 1S -0.01326 0.01031 2 1PX -0.02007 0.01524 3 1PY -0.00708 0.00765 4 1PZ 0.01860 -0.01926 5 2 C 1S 0.00848 0.00195 6 1PX -0.00234 0.00163 7 1PY -0.01819 0.00012 8 1PZ -0.01807 -0.00130 9 3 C 1S 0.00046 0.00089 10 1PX 0.00150 -0.00258 11 1PY 0.00272 -0.00037 12 1PZ -0.00288 0.00097 13 4 C 1S -0.00421 0.00036 14 1PX 0.00151 -0.00088 15 1PY -0.00222 -0.00082 16 1PZ -0.00036 -0.00131 17 5 C 1S -0.00369 0.00089 18 1PX -0.00111 -0.00265 19 1PY 0.00000 0.00001 20 1PZ -0.00382 0.00136 21 6 C 1S 0.00033 0.00091 22 1PX 0.00253 0.00242 23 1PY 0.00000 0.00022 24 1PZ -0.00001 -0.00253 25 7 O 1S -0.01925 0.07890 26 1PX -0.06731 0.15236 27 1PY -0.07198 0.11471 28 1PZ 0.10423 0.05983 29 8 S 1S 0.03339 0.01703 30 1PX 0.02233 0.18800 31 1PY -0.02114 0.09607 32 1PZ -0.00320 0.06956 33 1D 0 0.19719 -0.07127 34 1D+1 0.72256 0.17770 35 1D-1 0.55770 -0.24576 36 1D+2 -0.10655 0.77024 37 1D-2 -0.26655 -0.37448 38 9 O 1S -0.02355 -0.10568 39 1PX 0.09507 0.22113 40 1PY 0.02287 0.07914 41 1PZ -0.10293 0.08006 42 10 C 1S 0.00105 -0.00008 43 1PX 0.00015 0.00019 44 1PY 0.00033 -0.00019 45 1PZ -0.00025 0.00102 46 11 H 1S -0.00063 0.00046 47 12 H 1S -0.00069 0.00036 48 13 C 1S 0.00066 -0.00044 49 1PX 0.00075 0.00022 50 1PY -0.00125 0.00071 51 1PZ 0.00191 -0.00036 52 14 H 1S 0.00072 0.00010 53 15 H 1S -0.00022 -0.00006 54 16 H 1S 0.00310 0.00098 55 17 H 1S 0.00098 0.00017 56 18 H 1S 0.00234 -0.00002 57 19 H 1S 0.00700 -0.00120 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12855 2 1PX -0.03869 0.86637 3 1PY -0.05717 -0.01331 1.00084 4 1PZ -0.02558 0.09764 0.07771 0.89910 5 2 C 1S -0.02674 -0.03855 -0.02576 0.02079 1.12364 6 1PX -0.00638 -0.14662 -0.03867 0.10308 0.04521 7 1PY 0.01734 0.04012 0.00848 -0.01410 0.05666 8 1PZ 0.02233 0.17385 0.07623 -0.15491 -0.01930 9 3 C 1S 0.29913 0.28659 -0.01516 0.40147 -0.00003 10 1PX -0.28422 0.19999 0.14235 -0.66802 -0.00376 11 1PY 0.03324 0.04679 0.12347 -0.01048 -0.01256 12 1PZ -0.41665 -0.65197 -0.07922 -0.10706 0.00517 13 4 C 1S 0.00343 0.00512 -0.00425 -0.00987 0.29110 14 1PX 0.01561 0.04482 0.01236 -0.01828 -0.08535 15 1PY -0.00206 0.00333 0.00429 0.02112 0.41594 16 1PZ -0.00678 -0.05435 -0.03633 0.04998 -0.26192 17 5 C 1S -0.01042 0.01644 -0.02123 -0.00565 0.26428 18 1PX 0.00752 0.00906 0.02510 -0.00394 0.41093 19 1PY 0.01358 -0.02728 0.02080 0.00306 -0.03963 20 1PZ 0.00590 -0.00474 0.01737 0.00202 0.20794 21 6 C 1S 0.26548 -0.24211 0.40227 -0.08163 -0.01309 22 1PX 0.26674 -0.07279 0.38046 -0.14029 -0.00656 23 1PY -0.37590 0.35151 -0.41260 0.08049 -0.01637 24 1PZ 0.06929 -0.14955 0.06711 0.15507 -0.00599 25 7 O 1S -0.00354 0.04654 0.02421 -0.03686 0.00893 26 1PX -0.04906 -0.17870 -0.09079 0.16935 0.01391 27 1PY -0.03490 -0.13073 -0.04509 0.11053 -0.00573 28 1PZ 0.04167 0.19021 0.08628 -0.14183 -0.03720 29 8 S 1S 0.01844 0.09170 0.03890 -0.07849 0.02362 30 1PX -0.00391 -0.01176 -0.00144 0.00613 -0.07224 31 1PY -0.01679 0.04015 0.01465 -0.02038 0.02393 32 1PZ -0.02692 -0.07774 -0.02927 0.06289 0.14651 33 1D 0 0.00217 0.00364 0.00348 -0.00364 0.01136 34 1D+1 0.00205 -0.00704 -0.00642 0.00674 -0.03150 35 1D-1 -0.00255 -0.04447 -0.02036 0.03481 0.01306 36 1D+2 -0.00322 -0.00751 -0.00578 0.00794 0.01080 37 1D-2 -0.00090 -0.02245 -0.01157 0.01699 -0.00857 38 9 O 1S 0.00053 -0.00398 -0.00259 0.00437 0.00339 39 1PX 0.00240 0.02491 0.01187 -0.02308 0.02348 40 1PY 0.00510 -0.02205 -0.00893 0.01373 -0.00845 41 1PZ 0.01100 0.04843 0.01917 -0.03921 -0.06426 42 10 C 1S -0.01925 0.00552 -0.00309 0.01264 0.01838 43 1PX -0.01704 0.02031 -0.01764 -0.00482 0.02898 44 1PY 0.02694 0.00779 0.01648 -0.01033 0.00762 45 1PZ -0.01050 -0.03198 -0.03602 0.02812 0.00213 46 11 H 1S -0.02016 0.01014 -0.02122 0.00398 -0.00804 47 12 H 1S 0.05644 -0.03822 0.06124 -0.02030 0.00494 48 13 C 1S 0.01912 -0.02274 0.02608 0.00072 -0.01941 49 1PX 0.01331 0.00781 0.02340 -0.01490 -0.03413 50 1PY -0.02478 0.03925 -0.02790 -0.00616 0.00275 51 1PZ -0.00505 -0.04467 -0.01614 0.03216 -0.00727 52 14 H 1S 0.00483 0.00125 0.00789 -0.00375 0.05567 53 15 H 1S -0.00765 0.00590 -0.01211 0.00129 -0.01956 54 16 H 1S 0.57249 -0.18198 -0.65184 -0.41927 0.01011 55 17 H 1S -0.01699 -0.00858 -0.01142 -0.00305 0.03830 56 18 H 1S 0.04101 0.02169 -0.00588 0.05905 -0.02170 57 19 H 1S 0.01131 0.01508 0.00895 -0.00904 0.56010 6 7 8 9 10 6 1PX 1.05603 7 1PY 0.02774 1.07437 8 1PZ -0.04106 0.04045 1.09298 9 3 C 1S 0.00369 0.01414 0.00248 1.10508 10 1PX -0.04089 0.02046 0.05924 0.01510 1.10277 11 1PY -0.00364 0.03161 -0.02279 -0.06605 -0.02632 12 1PZ 0.03899 0.00758 -0.03871 0.03421 -0.06316 13 4 C 1S 0.09608 -0.42933 0.22474 0.28251 0.15034 14 1PX 0.33031 0.11558 -0.42611 -0.20003 0.26487 15 1PY 0.10497 -0.44765 0.34574 -0.41090 -0.23018 16 1PZ -0.32147 0.31733 0.29060 -0.16559 -0.32400 17 5 C 1S -0.40924 0.02572 -0.24101 -0.02025 0.00973 18 1PX -0.44774 0.04848 -0.39108 -0.00974 0.00529 19 1PY 0.05831 0.08362 0.02749 0.01123 0.00030 20 1PZ -0.38394 0.03031 0.02228 -0.00660 0.04755 21 6 C 1S 0.02241 0.00675 0.02171 -0.00453 0.02075 22 1PX 0.01120 -0.00826 0.00908 -0.00536 0.01679 23 1PY 0.03781 0.01195 0.01936 0.00804 -0.02191 24 1PZ 0.01323 -0.00279 0.00662 -0.00100 -0.01216 25 7 O 1S 0.02582 0.00149 -0.02987 -0.00150 -0.05418 26 1PX -0.01361 0.01628 0.01039 -0.00318 0.03608 27 1PY -0.01612 0.01269 0.03975 0.00106 0.00796 28 1PZ -0.03833 0.01251 0.05020 -0.01362 -0.02642 29 8 S 1S 0.06948 -0.02578 -0.10239 -0.00150 -0.00089 30 1PX -0.07652 0.02933 0.17430 -0.00185 0.04684 31 1PY 0.04559 0.02417 -0.07221 -0.00211 -0.06260 32 1PZ 0.24030 -0.06246 -0.32681 -0.00486 -0.12592 33 1D 0 0.02760 -0.01278 -0.01762 0.00206 0.01339 34 1D+1 -0.04840 0.01814 0.07900 0.00331 0.02396 35 1D-1 0.00951 0.01319 -0.01231 0.00126 0.00515 36 1D+2 -0.00070 -0.00802 -0.02352 0.00140 -0.01482 37 1D-2 -0.01517 0.00049 0.03121 -0.00062 0.00874 38 9 O 1S -0.00547 -0.00090 -0.00801 0.00125 -0.00216 39 1PX 0.06100 -0.01426 -0.06424 -0.00306 -0.01148 40 1PY -0.00554 -0.01297 0.01240 0.00072 0.03743 41 1PZ -0.08668 0.01962 0.13213 0.00108 0.07055 42 10 C 1S -0.03340 0.00110 -0.01111 0.02010 -0.00620 43 1PX -0.01986 -0.00235 -0.03932 0.03472 -0.07543 44 1PY 0.00270 -0.00116 -0.01416 0.00134 -0.02850 45 1PZ -0.05877 0.01226 0.03924 -0.01367 0.12554 46 11 H 1S 0.01240 0.00130 0.00835 0.00461 -0.00334 47 12 H 1S -0.00433 -0.00136 -0.00563 -0.00711 0.00362 48 13 C 1S 0.00678 -0.01380 0.00612 0.00300 -0.00262 49 1PX 0.00718 0.00143 0.04361 0.00377 0.00744 50 1PY -0.02173 -0.00281 -0.00896 -0.00543 0.00528 51 1PZ 0.02858 0.00051 -0.03451 -0.00214 -0.02160 52 14 H 1S -0.06376 0.01169 -0.03936 -0.00184 0.00584 53 15 H 1S 0.02144 -0.00123 0.01062 -0.00100 -0.00422 54 16 H 1S 0.00148 -0.00345 -0.00523 -0.02084 0.01789 55 17 H 1S -0.00012 -0.05063 0.04398 0.57277 0.28050 56 18 H 1S -0.00243 0.02244 -0.01256 -0.01913 -0.00393 57 19 H 1S 0.32083 0.68071 0.27159 0.04485 0.02591 11 12 13 14 15 11 1PY 1.06562 12 1PZ -0.03366 1.05733 13 4 C 1S 0.42006 0.19884 1.11356 14 1PX -0.24888 -0.34608 0.03634 0.97676 15 1PY -0.44711 -0.25056 -0.00443 -0.00325 0.95516 16 1PZ -0.21541 0.19418 0.06757 0.09087 0.00375 17 5 C 1S -0.01570 -0.00649 -0.00145 -0.00161 -0.00589 18 1PX -0.01658 -0.02375 -0.00368 -0.00559 -0.01404 19 1PY 0.00439 -0.00952 0.00032 0.02166 0.00052 20 1PZ -0.00408 -0.04060 0.00222 -0.01662 0.00341 21 6 C 1S -0.01134 0.01305 -0.02204 0.01930 0.00447 22 1PX -0.00574 0.01922 -0.01433 -0.00079 0.01306 23 1PY 0.01598 -0.02208 0.00476 -0.03463 -0.01584 24 1PZ 0.01072 0.00760 -0.01025 0.03178 -0.01093 25 7 O 1S -0.00530 0.04272 -0.00383 -0.00516 0.00006 26 1PX 0.00659 -0.02677 0.00159 0.07324 -0.01138 27 1PY 0.00175 -0.00614 0.00281 0.06704 -0.00550 28 1PZ -0.00618 0.02832 -0.02448 -0.11122 0.00230 29 8 S 1S -0.00171 0.00294 -0.00066 -0.09002 0.01358 30 1PX 0.00103 -0.03511 -0.00202 0.00004 0.00112 31 1PY -0.01084 0.04941 -0.01519 -0.06441 0.00239 32 1PZ -0.00377 0.12331 0.01941 0.10262 -0.00177 33 1D 0 0.00146 -0.01371 0.00672 0.00310 0.00802 34 1D+1 0.00214 -0.02493 -0.00291 -0.00427 -0.00317 35 1D-1 0.00141 -0.00781 -0.00230 0.03679 -0.00694 36 1D+2 -0.00156 0.00849 0.00175 0.02195 -0.00089 37 1D-2 0.00133 -0.00659 0.00324 0.01855 0.00032 38 9 O 1S 0.00075 -0.00073 -0.00123 0.00460 -0.00137 39 1PX -0.00254 0.01754 0.00595 -0.02359 0.00771 40 1PY 0.00420 -0.02810 0.01109 0.01552 0.00366 41 1PZ 0.00242 -0.06442 -0.01497 -0.08331 0.00281 42 10 C 1S 0.00366 -0.03516 0.00403 -0.00208 0.00104 43 1PX -0.00115 -0.00381 0.00691 -0.01455 0.00154 44 1PY -0.00056 0.01939 0.00111 -0.00366 0.00101 45 1PZ 0.00735 -0.08407 0.00372 0.01563 -0.00455 46 11 H 1S 0.00259 -0.00559 -0.00124 -0.00190 -0.00169 47 12 H 1S -0.00337 0.01440 -0.00215 0.00433 0.00187 48 13 C 1S 0.00026 0.00112 0.01975 0.00381 0.02350 49 1PX 0.00048 -0.00525 0.02898 -0.04842 0.04093 50 1PY -0.00325 -0.00475 -0.01286 -0.02778 -0.01388 51 1PZ 0.00075 0.01741 -0.02261 0.10956 -0.04171 52 14 H 1S -0.00218 -0.00578 -0.00591 -0.00452 -0.00687 53 15 H 1S -0.00003 0.00515 0.00366 -0.00007 0.00305 54 16 H 1S -0.00196 0.02050 0.04540 -0.03525 -0.05373 55 17 H 1S -0.69232 0.26235 -0.01498 0.01691 0.00496 56 18 H 1S -0.02086 -0.01448 0.57171 0.55518 -0.02174 57 19 H 1S 0.05683 0.01920 -0.01170 -0.01241 -0.00096 16 17 18 19 20 16 1PZ 0.95607 17 5 C 1S 0.02169 1.08609 18 1PX 0.03749 -0.00425 0.92939 19 1PY -0.00585 -0.00984 -0.00289 0.94557 20 1PZ 0.00918 -0.00514 -0.00926 -0.00133 0.94179 21 6 C 1S 0.00123 0.27467 -0.17654 -0.40101 -0.17423 22 1PX 0.01287 0.16638 0.02512 -0.20885 -0.15890 23 1PY 0.02657 0.40336 -0.23548 -0.45313 -0.26641 24 1PZ -0.02285 0.17606 -0.16553 -0.25595 0.09917 25 7 O 1S 0.01084 -0.00298 -0.00238 0.00204 0.00031 26 1PX -0.07407 0.02268 0.02528 -0.00480 -0.00091 27 1PY -0.06560 -0.00003 0.00988 -0.00169 -0.00406 28 1PZ 0.12541 -0.02157 -0.02568 0.00763 0.00472 29 8 S 1S 0.08437 -0.01753 -0.01730 0.00448 -0.00571 30 1PX 0.00760 -0.02239 -0.04337 0.00461 0.03412 31 1PY 0.08389 -0.00411 0.00095 0.00916 -0.01222 32 1PZ -0.11521 0.01309 0.02505 -0.00436 -0.01199 33 1D 0 -0.01204 -0.00661 -0.00901 0.00086 0.00033 34 1D+1 0.00946 -0.00084 -0.00767 0.00052 0.00542 35 1D-1 -0.03263 0.00665 0.01204 -0.00178 -0.00314 36 1D+2 -0.02345 0.01102 0.01931 -0.00362 -0.00530 37 1D-2 -0.02192 0.00025 -0.00169 -0.00175 0.00429 38 9 O 1S -0.00642 0.00810 0.01213 -0.00172 -0.00503 39 1PX 0.02190 -0.01864 -0.01834 0.00573 -0.00870 40 1PY -0.02552 0.00077 -0.00215 -0.00350 0.00430 41 1PZ 0.08960 -0.01477 -0.02826 0.00313 0.01599 42 10 C 1S -0.00087 -0.01166 0.00804 0.01043 0.00560 43 1PX 0.01059 -0.01430 0.00667 0.02464 0.00043 44 1PY 0.00325 -0.02296 0.00108 0.02295 0.00244 45 1PZ -0.02152 -0.00964 -0.00041 0.01034 0.01445 46 11 H 1S 0.00245 0.05377 -0.03094 -0.06376 -0.02931 47 12 H 1S -0.00146 -0.01749 0.00968 0.02055 0.00961 48 13 C 1S -0.02570 0.33302 -0.23070 0.43726 -0.04638 49 1PX 0.01787 0.24173 0.16013 0.36621 -0.35871 50 1PY 0.04084 -0.46405 0.36710 -0.40958 -0.06419 51 1PZ -0.07806 0.04354 -0.35521 -0.06863 0.72388 52 14 H 1S 0.01338 -0.00858 -0.01261 -0.01589 -0.00733 53 15 H 1S -0.00544 -0.00779 0.01807 0.00043 0.01246 54 16 H 1S -0.01767 0.03923 -0.02380 -0.04962 -0.02021 55 17 H 1S -0.00211 0.00553 0.00447 -0.00358 0.00539 56 18 H 1S 0.57129 0.04463 0.06163 -0.00643 0.02291 57 19 H 1S 0.02343 -0.01164 -0.01577 0.01186 -0.00087 21 22 23 24 25 21 6 C 1S 1.09809 22 1PX 0.01508 0.96429 23 1PY 0.00297 0.00301 0.96607 24 1PZ 0.01250 -0.00336 -0.00430 0.97407 25 7 O 1S -0.00879 -0.01051 0.00203 0.00674 1.89041 26 1PX 0.00960 -0.01924 -0.00893 0.03141 -0.10891 27 1PY -0.00669 0.00648 0.00738 -0.01381 -0.17551 28 1PZ -0.01071 -0.00611 0.00661 0.00365 -0.09356 29 8 S 1S -0.00036 0.00422 -0.00251 -0.00410 0.04799 30 1PX 0.00502 -0.00293 -0.01452 0.00986 -0.15326 31 1PY -0.01228 -0.02206 0.00921 0.01075 -0.28999 32 1PZ -0.01805 -0.02894 0.00854 0.01435 -0.07888 33 1D 0 0.00245 0.00224 -0.00475 0.00069 -0.04208 34 1D+1 0.00231 0.00460 0.00117 -0.00349 0.03950 35 1D-1 0.00273 0.00410 -0.00154 -0.00223 0.05087 36 1D+2 -0.00470 -0.00014 0.00777 -0.00467 -0.00428 37 1D-2 -0.00119 0.00039 0.00107 -0.00072 0.08797 38 9 O 1S 0.00047 0.00263 0.00310 -0.00317 0.04007 39 1PX -0.00325 -0.00593 -0.00481 0.00388 -0.05198 40 1PY 0.00636 0.00676 -0.00784 0.00094 0.10008 41 1PZ 0.00820 0.01156 -0.00913 -0.00387 -0.00944 42 10 C 1S 0.33127 -0.42978 -0.02702 -0.24815 0.00306 43 1PX 0.45098 -0.23460 0.02740 -0.64794 -0.00471 44 1PY 0.03697 0.02372 0.15380 -0.14665 -0.00370 45 1PZ 0.26018 -0.64193 -0.13611 0.54835 0.01883 46 11 H 1S -0.00891 0.01426 -0.01425 0.00234 0.00064 47 12 H 1S -0.00705 0.00692 0.01512 0.00837 -0.00172 48 13 C 1S -0.01250 -0.00282 -0.01613 -0.00510 0.00125 49 1PX 0.00839 0.00567 -0.00403 -0.00189 -0.00384 50 1PY 0.02811 0.02168 0.02864 0.01657 -0.00355 51 1PZ 0.00682 0.00061 0.00729 0.00920 0.00941 52 14 H 1S -0.01722 -0.00803 -0.02185 -0.00862 -0.00078 53 15 H 1S 0.05378 0.02497 0.06776 0.02735 0.00012 54 16 H 1S -0.02152 -0.02214 0.02665 -0.01522 -0.00076 55 17 H 1S 0.04600 0.04359 -0.05320 0.00456 0.00381 56 18 H 1S 0.00448 0.00310 -0.00312 0.00381 0.00352 57 19 H 1S 0.04058 0.02076 0.04918 0.02109 0.00610 26 27 28 29 30 26 1PX 1.57349 27 1PY -0.17702 1.57970 28 1PZ -0.00859 -0.03952 1.59954 29 8 S 1S 0.17258 0.10308 0.06562 1.86499 30 1PX 0.22879 -0.38611 -0.16194 -0.12029 0.78237 31 1PY -0.50145 -0.36095 -0.33928 0.22965 -0.06005 32 1PZ -0.17010 -0.25461 0.47883 -0.07533 0.00766 33 1D 0 0.01727 -0.11101 -0.16846 0.06396 -0.05917 34 1D+1 -0.03162 0.20231 -0.10986 -0.06498 0.05367 35 1D-1 0.10160 0.13318 -0.09182 -0.04773 0.00774 36 1D+2 -0.26822 0.14813 -0.04192 -0.07290 0.10652 37 1D-2 0.03190 0.28207 0.15552 -0.11664 -0.00485 38 9 O 1S -0.05662 0.09138 -0.00085 0.06833 0.34647 39 1PX 0.12625 -0.12025 0.09261 -0.18563 -0.60632 40 1PY 0.21743 0.07363 0.14294 -0.09914 -0.05763 41 1PZ 0.13120 0.01195 -0.21066 -0.03163 -0.35151 42 10 C 1S -0.00728 -0.00094 0.00808 0.00280 -0.00417 43 1PX 0.03051 0.00259 -0.02031 -0.01402 0.00368 44 1PY 0.01427 0.00170 -0.01143 -0.00658 0.00389 45 1PZ -0.07699 -0.00523 0.05620 0.03288 -0.02029 46 11 H 1S -0.00208 -0.00031 0.00146 0.00030 -0.00103 47 12 H 1S 0.00249 0.00071 -0.00430 -0.00085 0.00198 48 13 C 1S -0.00386 -0.00036 0.00350 0.00483 -0.00380 49 1PX 0.01539 -0.00347 0.00669 -0.01487 0.00955 50 1PY 0.01322 -0.00075 -0.00408 -0.01454 0.00737 51 1PZ -0.03702 0.00465 -0.00326 0.03690 -0.01879 52 14 H 1S 0.00396 0.00159 -0.00427 -0.00353 -0.00213 53 15 H 1S -0.00063 -0.00050 0.00005 0.00166 -0.00136 54 16 H 1S -0.00762 -0.00628 -0.00137 0.00498 -0.00726 55 17 H 1S -0.01103 -0.00814 0.01607 0.00935 -0.00139 56 18 H 1S -0.00241 -0.00191 0.00616 0.00785 -0.00715 57 19 H 1S 0.01439 0.01973 0.00021 -0.00390 0.00199 31 32 33 34 35 31 1PY 0.86793 32 1PZ -0.02110 0.81700 33 1D 0 0.08845 -0.00528 0.05719 34 1D+1 -0.06851 0.03071 -0.01309 0.09660 35 1D-1 -0.04611 -0.03096 -0.01023 0.03813 0.03889 36 1D+2 0.00274 0.03354 -0.03952 0.04388 0.00312 37 1D-2 -0.07550 0.00656 -0.07094 0.05729 0.05195 38 9 O 1S -0.00101 0.10109 -0.04599 0.05620 0.01505 39 1PX 0.08826 -0.36338 0.09350 -0.23558 -0.06232 40 1PY 0.53293 -0.04800 -0.07381 0.03305 0.11887 41 1PZ 0.00277 0.46625 0.16536 0.19251 0.04052 42 10 C 1S 0.00263 0.00223 -0.00105 -0.00070 -0.00160 43 1PX -0.01616 0.01366 -0.00089 -0.00041 0.00724 44 1PY -0.00909 0.00293 0.00058 0.00019 0.00376 45 1PZ 0.03863 -0.01407 -0.00203 -0.00110 -0.01717 46 11 H 1S 0.00130 -0.00021 -0.00035 0.00018 -0.00046 47 12 H 1S -0.00350 -0.00311 0.00088 0.00040 0.00115 48 13 C 1S 0.00146 0.00518 0.00077 -0.00053 -0.00141 49 1PX -0.00410 -0.03485 -0.00514 0.00957 -0.00004 50 1PY -0.00536 -0.01799 -0.00313 0.00390 0.00223 51 1PZ 0.01260 0.06536 0.01068 -0.01669 -0.00395 52 14 H 1S -0.00150 0.00060 -0.00096 -0.00017 0.00187 53 15 H 1S 0.00138 0.00124 0.00034 -0.00022 -0.00048 54 16 H 1S -0.01913 -0.00346 -0.00133 0.00337 0.00472 55 17 H 1S -0.00054 0.00158 0.00027 -0.00205 -0.00392 56 18 H 1S 0.00468 0.01469 -0.00165 -0.00136 -0.00006 57 19 H 1S 0.01517 0.01893 -0.00044 0.00366 0.01414 36 37 38 39 40 36 1D+2 0.10994 37 1D-2 0.03297 0.15683 38 9 O 1S 0.08088 0.03961 1.87692 39 1PX -0.22476 -0.13971 0.25076 1.43608 40 1PY -0.07447 0.34354 0.02579 -0.08377 1.67830 41 1PZ -0.15542 -0.05186 0.07226 -0.05657 -0.00125 42 10 C 1S 0.00113 -0.00016 0.00050 0.00014 -0.00172 43 1PX -0.00096 0.00302 0.00033 -0.00592 0.00945 44 1PY -0.00088 0.00128 -0.00013 -0.00238 0.00508 45 1PZ 0.00541 -0.00562 0.00100 0.01107 -0.02293 46 11 H 1S 0.00046 -0.00004 0.00019 -0.00030 -0.00093 47 12 H 1S -0.00061 0.00014 -0.00009 -0.00055 0.00198 48 13 C 1S -0.00087 -0.00026 -0.00010 0.00246 -0.00079 49 1PX 0.00155 0.00148 0.00260 -0.02052 -0.00070 50 1PY 0.00289 0.00126 0.00169 -0.01243 0.00089 51 1PZ -0.00641 -0.00346 -0.00605 0.04279 -0.00031 52 14 H 1S 0.00202 0.00036 0.00114 -0.00344 0.00052 53 15 H 1S -0.00031 -0.00019 -0.00008 0.00117 -0.00013 54 16 H 1S 0.00062 0.00527 0.00148 -0.00117 0.00644 55 17 H 1S -0.00122 -0.00105 -0.00086 0.00422 -0.00017 56 18 H 1S 0.00040 -0.00221 0.00063 0.00336 -0.00394 57 19 H 1S -0.00514 0.00291 0.00015 -0.00002 -0.00655 41 42 43 44 45 41 1PZ 1.65881 42 10 C 1S -0.00114 1.12393 43 1PX -0.00814 -0.05720 1.03558 44 1PY -0.00194 -0.00496 -0.02010 1.14958 45 1PZ 0.00891 -0.03386 0.00446 0.01646 1.01649 46 11 H 1S -0.00040 0.55692 -0.26187 -0.70750 -0.29037 47 12 H 1S 0.00165 0.55496 -0.46552 0.64956 -0.12392 48 13 C 1S -0.00134 -0.01904 0.00646 -0.01626 -0.00201 49 1PX 0.01483 0.01557 -0.07237 -0.00587 0.10351 50 1PY 0.00592 0.00496 -0.02003 -0.01145 0.04483 51 1PZ -0.02484 0.00773 0.10186 0.04940 -0.20104 52 14 H 1S -0.00208 0.00062 0.00240 0.01085 0.00494 53 15 H 1S -0.00042 0.00699 -0.00304 0.00508 -0.00136 54 16 H 1S 0.00043 -0.00912 -0.01364 -0.00798 0.01155 55 17 H 1S 0.00168 -0.00520 -0.01051 0.00102 0.00107 56 18 H 1S -0.00159 0.00458 0.00793 0.00123 -0.00293 57 19 H 1S -0.00791 -0.00614 -0.00903 -0.00374 -0.00110 46 47 48 49 50 46 11 H 1S 0.84125 47 12 H 1S 0.00394 0.83991 48 13 C 1S 0.00662 0.00133 1.12103 49 1PX -0.00615 -0.00595 -0.02858 1.11684 50 1PY 0.00098 -0.01012 0.05777 0.04258 1.06264 51 1PZ -0.00236 -0.00501 -0.00771 0.03013 0.02061 52 14 H 1S -0.00155 0.03898 0.55541 -0.71083 0.06834 53 15 H 1S 0.00625 -0.00187 0.55665 0.31935 0.67164 54 16 H 1S 0.01794 0.00217 -0.00755 -0.00443 0.01018 55 17 H 1S -0.00385 0.01058 0.00465 0.00656 -0.00349 56 18 H 1S -0.00047 0.00054 -0.00622 -0.01322 0.00546 57 19 H 1S 0.00940 -0.00302 -0.00948 -0.00106 0.00965 51 52 53 54 55 51 1PZ 1.09567 52 14 H 1S -0.37726 0.83715 53 15 H 1S 0.31562 0.00821 0.83837 54 16 H 1S 0.00350 -0.00340 0.00984 0.85317 55 17 H 1S -0.00662 0.00098 -0.00065 -0.01195 0.82744 56 18 H 1S 0.00907 0.01037 -0.00355 -0.01485 -0.01220 57 19 H 1S 0.00228 0.00475 0.01742 0.00888 -0.00934 56 57 56 18 H 1S 0.85076 57 19 H 1S -0.01417 0.82563 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12855 2 1PX 0.00000 0.86637 3 1PY 0.00000 0.00000 1.00084 4 1PZ 0.00000 0.00000 0.00000 0.89910 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12364 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.05603 7 1PY 0.00000 1.07437 8 1PZ 0.00000 0.00000 1.09298 9 3 C 1S 0.00000 0.00000 0.00000 1.10508 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10277 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.06562 12 1PZ 0.00000 1.05733 13 4 C 1S 0.00000 0.00000 1.11356 14 1PX 0.00000 0.00000 0.00000 0.97676 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95516 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.95607 17 5 C 1S 0.00000 1.08609 18 1PX 0.00000 0.00000 0.92939 19 1PY 0.00000 0.00000 0.00000 0.94557 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94179 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 6 C 1S 1.09809 22 1PX 0.00000 0.96429 23 1PY 0.00000 0.00000 0.96607 24 1PZ 0.00000 0.00000 0.00000 0.97407 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.89041 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.57349 27 1PY 0.00000 1.57970 28 1PZ 0.00000 0.00000 1.59954 29 8 S 1S 0.00000 0.00000 0.00000 1.86499 30 1PX 0.00000 0.00000 0.00000 0.00000 0.78237 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 0.86793 32 1PZ 0.00000 0.81700 33 1D 0 0.00000 0.00000 0.05719 34 1D+1 0.00000 0.00000 0.00000 0.09660 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.03889 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D+2 0.10994 37 1D-2 0.00000 0.15683 38 9 O 1S 0.00000 0.00000 1.87692 39 1PX 0.00000 0.00000 0.00000 1.43608 40 1PY 0.00000 0.00000 0.00000 0.00000 1.67830 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.65881 42 10 C 1S 0.00000 1.12393 43 1PX 0.00000 0.00000 1.03558 44 1PY 0.00000 0.00000 0.00000 1.14958 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01649 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 11 H 1S 0.84125 47 12 H 1S 0.00000 0.83991 48 13 C 1S 0.00000 0.00000 1.12103 49 1PX 0.00000 0.00000 0.00000 1.11684 50 1PY 0.00000 0.00000 0.00000 0.00000 1.06264 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.09567 52 14 H 1S 0.00000 0.83715 53 15 H 1S 0.00000 0.00000 0.83837 54 16 H 1S 0.00000 0.00000 0.00000 0.85317 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82744 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 0.85076 57 19 H 1S 0.00000 0.82563 Gross orbital populations: 1 1 1 C 1S 1.12855 2 1PX 0.86637 3 1PY 1.00084 4 1PZ 0.89910 5 2 C 1S 1.12364 6 1PX 1.05603 7 1PY 1.07437 8 1PZ 1.09298 9 3 C 1S 1.10508 10 1PX 1.10277 11 1PY 1.06562 12 1PZ 1.05733 13 4 C 1S 1.11356 14 1PX 0.97676 15 1PY 0.95516 16 1PZ 0.95607 17 5 C 1S 1.08609 18 1PX 0.92939 19 1PY 0.94557 20 1PZ 0.94179 21 6 C 1S 1.09809 22 1PX 0.96429 23 1PY 0.96607 24 1PZ 0.97407 25 7 O 1S 1.89041 26 1PX 1.57349 27 1PY 1.57970 28 1PZ 1.59954 29 8 S 1S 1.86499 30 1PX 0.78237 31 1PY 0.86793 32 1PZ 0.81700 33 1D 0 0.05719 34 1D+1 0.09660 35 1D-1 0.03889 36 1D+2 0.10994 37 1D-2 0.15683 38 9 O 1S 1.87692 39 1PX 1.43608 40 1PY 1.67830 41 1PZ 1.65881 42 10 C 1S 1.12393 43 1PX 1.03558 44 1PY 1.14958 45 1PZ 1.01649 46 11 H 1S 0.84125 47 12 H 1S 0.83991 48 13 C 1S 1.12103 49 1PX 1.11684 50 1PY 1.06264 51 1PZ 1.09567 52 14 H 1S 0.83715 53 15 H 1S 0.83837 54 16 H 1S 0.85317 55 17 H 1S 0.82744 56 18 H 1S 0.85076 57 19 H 1S 0.82563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.894855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.347018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.330798 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001543 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.902845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.002523 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.643132 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.791747 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.650102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.325586 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841247 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839913 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.396177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837149 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838370 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853168 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827437 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850757 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 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.825633 Mulliken charges: 1 1 C 0.105145 2 C -0.347018 3 C -0.330798 4 C -0.001543 5 C 0.097155 6 C -0.002523 7 O -0.643132 8 S 1.208253 9 O -0.650102 10 C -0.325586 11 H 0.158753 12 H 0.160087 13 C -0.396177 14 H 0.162851 15 H 0.161630 16 H 0.146832 17 H 0.172563 18 H 0.149243 19 H 0.174367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251978 2 C -0.172651 3 C -0.158235 4 C 0.147700 5 C 0.097155 6 C -0.002523 7 O -0.643132 8 S 1.208253 9 O -0.650102 10 C -0.006746 13 C -0.071696 APT charges: 1 1 C 0.105145 2 C -0.347018 3 C -0.330798 4 C -0.001543 5 C 0.097155 6 C -0.002523 7 O -0.643132 8 S 1.208253 9 O -0.650102 10 C -0.325586 11 H 0.158753 12 H 0.160087 13 C -0.396177 14 H 0.162851 15 H 0.161630 16 H 0.146832 17 H 0.172563 18 H 0.149243 19 H 0.174367 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.251978 2 C -0.172651 3 C -0.158235 4 C 0.147700 5 C 0.097155 6 C -0.002523 7 O -0.643132 8 S 1.208253 9 O -0.650102 10 C -0.006746 13 C -0.071696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.4766 Z= 0.5493 Tot= 2.9127 N-N= 3.479163046060D+02 E-N=-6.240598626968D+02 KE=-3.448244271377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168931 -0.941058 2 O -1.107881 -1.046357 3 O -1.065396 -0.891415 4 O -1.021002 -1.022451 5 O -0.997648 -1.003454 6 O -0.904995 -0.909463 7 O -0.853830 -0.861861 8 O -0.776746 -0.778046 9 O -0.746133 -0.650142 10 O -0.720391 -0.702793 11 O -0.638568 -0.629312 12 O -0.613701 -0.580105 13 O -0.604696 -0.615645 14 O -0.584733 -0.490671 15 O -0.544562 -0.467929 16 O -0.542099 -0.409871 17 O -0.531121 -0.523442 18 O -0.519360 -0.436524 19 O -0.516699 -0.508923 20 O -0.495805 -0.477110 21 O -0.470446 -0.390595 22 O -0.458783 -0.447237 23 O -0.442603 -0.415305 24 O -0.436532 -0.365216 25 O -0.424498 -0.323570 26 O -0.407340 -0.372936 27 O -0.379815 -0.358015 28 O -0.348246 -0.294956 29 O -0.315186 -0.326820 30 V -0.038163 -0.291167 31 V -0.010161 -0.184760 32 V 0.018500 -0.173510 33 V 0.023416 -0.258391 34 V 0.047343 -0.187478 35 V 0.078511 -0.217782 36 V 0.098084 -0.065443 37 V 0.128655 -0.220130 38 V 0.131922 -0.221784 39 V 0.145600 -0.240869 40 V 0.159260 -0.185027 41 V 0.165902 -0.211949 42 V 0.181675 -0.242876 43 V 0.190982 -0.216476 44 V 0.199969 -0.184799 45 V 0.205257 -0.239413 46 V 0.207140 -0.242590 47 V 0.209052 -0.229117 48 V 0.212872 -0.231289 49 V 0.217227 -0.240296 50 V 0.219539 -0.240005 51 V 0.222402 -0.245684 52 V 0.231473 -0.249263 53 V 0.274281 -0.073949 54 V 0.283662 -0.126051 55 V 0.290190 -0.104745 56 V 0.294424 -0.109571 57 V 0.326215 -0.042618 Total kinetic energy from orbitals=-3.448244271377D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.245 16.416 96.248 22.249 3.156 66.481 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 0.001396114 0.000775981 -0.001238730 2 6 -0.004246109 0.001535832 0.006966511 3 6 -0.000026748 0.000002010 -0.000042266 4 6 0.000010335 -0.000033983 -0.000008561 5 6 0.000004850 0.000015020 -0.000013673 6 6 -0.000012764 0.000006203 0.000027286 7 8 -0.001396461 -0.000755464 0.001280533 8 16 0.004253336 -0.001534974 -0.006972503 9 8 -0.000012115 0.000010293 -0.000009246 10 6 -0.000004200 -0.000006884 0.000003514 11 1 0.000010216 0.000003081 -0.000001892 12 1 0.000006961 0.000001424 0.000000571 13 6 -0.000003928 0.000006688 -0.000003771 14 1 0.000004128 -0.000007407 0.000001950 15 1 0.000002242 -0.000008575 0.000004214 16 1 0.000021807 0.000002157 0.000013875 17 1 0.000008048 -0.000011017 -0.000008104 18 1 -0.000015009 0.000000256 0.000003450 19 1 -0.000000704 -0.000000642 -0.000003159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972503 RMS 0.001601736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022690554 RMS 0.003426002 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04520 0.00199 0.00782 0.01084 0.01232 Eigenvalues --- 0.01715 0.01826 0.01937 0.01983 0.02093 Eigenvalues --- 0.02430 0.02899 0.04126 0.04435 0.04623 Eigenvalues --- 0.06365 0.08217 0.08513 0.08535 0.08669 Eigenvalues --- 0.09952 0.10230 0.10579 0.10647 0.10765 Eigenvalues --- 0.10822 0.14170 0.14736 0.15011 0.16354 Eigenvalues --- 0.19246 0.25222 0.25957 0.26421 0.26826 Eigenvalues --- 0.26924 0.27364 0.27926 0.28026 0.28142 Eigenvalues --- 0.32275 0.36878 0.37690 0.39534 0.44804 Eigenvalues --- 0.49735 0.53642 0.62652 0.75718 0.76947 Eigenvalues --- 1.05865 Eigenvectors required to have negative eigenvalues: R3 D16 D20 R14 D17 1 0.80465 -0.18459 0.17926 -0.17782 -0.16434 D1 D7 D21 D2 R8 1 0.15696 -0.14821 0.14228 0.13978 0.13709 RFO step: Lambda0=4.608083981D-04 Lambda=-2.15689381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02855466 RMS(Int)= 0.00039550 Iteration 2 RMS(Cart)= 0.00053429 RMS(Int)= 0.00015539 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61437 0.00112 0.00000 0.00702 0.00704 2.62140 R2 2.80631 0.00094 0.00000 0.00540 0.00537 2.81167 R3 3.84400 0.00466 0.00000 -0.14599 -0.14599 3.69800 R4 2.06142 -0.00001 0.00000 0.00044 0.00044 2.06186 R5 2.63044 -0.00008 0.00000 -0.00747 -0.00744 2.62300 R6 2.80166 0.00002 0.00000 -0.00760 -0.00762 2.79405 R7 2.06909 0.00000 0.00000 -0.00607 -0.00607 2.06302 R8 2.67144 0.00117 0.00000 -0.00169 -0.00163 2.66981 R9 2.05335 0.00001 0.00000 -0.00159 -0.00159 2.05176 R10 2.06314 -0.00001 0.00000 0.00035 0.00035 2.06349 R11 2.81134 0.00116 0.00000 0.00051 0.00046 2.81180 R12 2.53345 -0.00001 0.00000 0.00112 0.00112 2.53457 R13 2.53322 -0.00001 0.00000 -0.00074 -0.00074 2.53248 R14 2.77639 -0.00116 0.00000 0.00252 0.00252 2.77891 R15 2.70923 -0.00001 0.00000 -0.00662 -0.00662 2.70261 R16 2.04268 -0.00001 0.00000 -0.00017 -0.00017 2.04250 R17 2.04300 0.00000 0.00000 0.00008 0.00008 2.04307 R18 2.04034 -0.00001 0.00000 -0.00061 -0.00061 2.03973 R19 2.03988 0.00000 0.00000 -0.00023 -0.00023 2.03965 A1 2.10022 -0.00301 0.00000 -0.00946 -0.01001 2.09021 A2 1.66996 0.00565 0.00000 0.02425 0.02445 1.69441 A3 2.11728 0.00133 0.00000 -0.00017 -0.00032 2.11696 A4 1.54502 0.00520 0.00000 0.03088 0.03102 1.57605 A5 2.04509 0.00107 0.00000 0.00148 0.00135 2.04644 A6 1.68393 -0.00820 0.00000 -0.01789 -0.01793 1.66600 A7 2.08463 -0.00074 0.00000 0.00976 0.00912 2.09375 A8 2.08428 0.00063 0.00000 0.00918 0.00852 2.09280 A9 2.02685 0.00047 0.00000 0.00676 0.00608 2.03293 A10 2.06465 0.00172 0.00000 -0.00248 -0.00243 2.06222 A11 2.11508 -0.00116 0.00000 -0.00099 -0.00102 2.11407 A12 2.09289 -0.00024 0.00000 0.00294 0.00291 2.09580 A13 2.08575 0.00049 0.00000 0.00413 0.00418 2.08993 A14 2.10277 -0.00004 0.00000 -0.00059 -0.00064 2.10213 A15 2.08520 -0.00022 0.00000 -0.00238 -0.00242 2.08278 A16 2.00863 0.00057 0.00000 0.00175 0.00164 2.01027 A17 2.11780 -0.00030 0.00000 0.00117 0.00122 2.11902 A18 2.15673 -0.00029 0.00000 -0.00292 -0.00287 2.15386 A19 2.01549 0.00146 0.00000 -0.00095 -0.00107 2.01442 A20 2.10548 -0.00070 0.00000 -0.00061 -0.00055 2.10493 A21 2.16216 -0.00078 0.00000 0.00156 0.00162 2.16378 A22 2.05383 0.02269 0.00000 0.02592 0.02592 2.07974 A23 2.22956 0.00003 0.00000 0.01354 0.01354 2.24310 A24 2.15406 0.00000 0.00000 0.00030 0.00030 2.15437 A25 2.15641 0.00000 0.00000 -0.00039 -0.00039 2.15602 A26 1.97271 0.00001 0.00000 0.00009 0.00009 1.97280 A27 2.15790 0.00000 0.00000 0.00065 0.00065 2.15855 A28 2.15531 -0.00001 0.00000 -0.00136 -0.00136 2.15395 A29 1.96991 0.00001 0.00000 0.00071 0.00071 1.97062 D1 -0.47859 -0.00019 0.00000 -0.02557 -0.02550 -0.50409 D2 2.81887 -0.00245 0.00000 -0.02196 -0.02189 2.79698 D3 1.12042 0.00884 0.00000 0.02356 0.02350 1.14393 D4 -1.86530 0.00657 0.00000 0.02717 0.02711 -1.83819 D5 2.88575 0.00298 0.00000 0.01773 0.01772 2.90346 D6 -0.09998 0.00071 0.00000 0.02134 0.02132 -0.07866 D7 0.47121 0.00032 0.00000 0.03737 0.03730 0.50851 D8 -2.65914 0.00187 0.00000 0.03738 0.03731 -2.62183 D9 -1.19941 -0.00917 0.00000 -0.00851 -0.00843 -1.20784 D10 1.95343 -0.00763 0.00000 -0.00850 -0.00841 1.94501 D11 -2.88416 -0.00265 0.00000 -0.00431 -0.00433 -2.88849 D12 0.26868 -0.00111 0.00000 -0.00431 -0.00432 0.26436 D13 -0.89625 0.00188 0.00000 -0.00506 -0.00543 -0.90168 D14 1.20409 -0.00047 0.00000 -0.01079 -0.01039 1.19369 D15 -3.03382 0.00096 0.00000 -0.00629 -0.00631 -3.04013 D16 0.51132 -0.00178 0.00000 -0.03030 -0.03039 0.48093 D17 -2.77842 0.00003 0.00000 -0.02153 -0.02161 -2.80003 D18 -3.08387 -0.00081 0.00000 0.03425 0.03433 -3.04954 D19 -0.09043 0.00101 0.00000 0.04303 0.04311 -0.04732 D20 -0.48423 0.00196 0.00000 0.04171 0.04175 -0.44248 D21 2.64872 0.00048 0.00000 0.04083 0.04087 2.68959 D22 3.09648 0.00096 0.00000 -0.02136 -0.02139 3.07509 D23 -0.05376 -0.00053 0.00000 -0.02224 -0.02227 -0.07603 D24 -0.02077 0.00125 0.00000 0.02393 0.02392 0.00315 D25 -3.01572 -0.00057 0.00000 0.01510 0.01510 -3.00062 D26 2.96700 0.00340 0.00000 0.02001 0.02001 2.98700 D27 -0.02795 0.00158 0.00000 0.01118 0.01118 -0.01677 D28 0.00709 -0.00159 0.00000 -0.04485 -0.04484 -0.03775 D29 3.13702 -0.00319 0.00000 -0.04487 -0.04487 3.09216 D30 -3.12564 -0.00007 0.00000 -0.04397 -0.04396 3.11358 D31 0.00429 -0.00167 0.00000 -0.04400 -0.04399 -0.03970 D32 -3.12966 0.00080 0.00000 -0.00117 -0.00117 -3.13083 D33 -0.00095 0.00080 0.00000 -0.00148 -0.00148 -0.00243 D34 0.00254 -0.00080 0.00000 -0.00210 -0.00210 0.00044 D35 3.13125 -0.00081 0.00000 -0.00241 -0.00241 3.12884 D36 -0.02272 -0.00084 0.00000 0.00052 0.00052 -0.02220 D37 3.11919 -0.00083 0.00000 -0.00218 -0.00218 3.11701 D38 3.13110 0.00083 0.00000 0.00055 0.00055 3.13165 D39 -0.01017 0.00083 0.00000 -0.00215 -0.00215 -0.01232 D40 1.88119 0.00002 0.00000 -0.01803 -0.01803 1.86316 Item Value Threshold Converged? Maximum Force 0.022691 0.000450 NO RMS Force 0.003426 0.000300 NO Maximum Displacement 0.082562 0.001800 NO RMS Displacement 0.028506 0.001200 NO Predicted change in Energy=-8.880831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717125 -1.553431 0.041441 2 6 0 0.243177 0.792273 1.123814 3 6 0 0.100630 -1.625759 1.159622 4 6 0 0.590039 -0.418679 1.706839 5 6 0 -1.032154 0.918391 0.386438 6 6 0 -1.566591 -0.351352 -0.175779 7 8 0 0.624179 -0.841325 -1.192763 8 16 0 1.391975 0.351748 -0.806063 9 8 0 2.761439 0.437582 -0.402882 10 6 0 -2.733887 -0.449408 -0.826741 11 1 0 -3.109688 -1.374952 -1.239501 12 1 0 -3.397900 0.387721 -0.991616 13 6 0 -1.650481 2.101493 0.256601 14 1 0 -2.586204 2.233729 -0.264928 15 1 0 -1.268661 3.020649 0.674131 16 1 0 -0.944504 -2.439883 -0.552681 17 1 0 0.479148 -2.578393 1.517469 18 1 0 1.338331 -0.456068 2.501203 19 1 0 0.687467 1.719799 1.490030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756091 0.000000 3 C 1.387187 2.422495 0.000000 4 C 2.402060 1.388033 1.412802 0.000000 5 C 2.515585 1.478545 2.890279 2.482483 0.000000 6 C 1.487874 2.504412 2.487375 2.863535 1.487938 7 O 1.956899 2.860128 2.534396 2.930442 2.886852 8 S 2.965851 2.288716 3.072788 2.747969 2.760351 9 O 4.032613 2.966184 3.711967 3.146281 3.904555 10 C 2.457627 3.769528 3.655671 4.179528 2.497714 11 H 2.719747 4.639377 4.015575 4.825283 3.495604 12 H 3.467251 4.230384 4.574019 4.882172 2.788799 13 C 3.778348 2.460092 4.215952 3.670747 1.341237 14 H 4.234370 3.465803 4.913661 4.583846 2.137630 15 H 4.650451 2.730115 4.868241 4.043541 2.134992 16 H 1.091090 3.829889 2.164968 3.397869 3.488212 17 H 2.158768 3.401769 1.085744 2.170835 3.973759 18 H 3.388147 2.157526 2.167930 1.091949 3.461295 19 H 3.845169 1.091702 3.412669 2.151647 2.194827 6 7 8 9 10 6 C 0.000000 7 O 2.464509 0.000000 8 S 3.105595 1.470534 0.000000 9 O 4.405206 2.612928 1.430159 0.000000 10 C 1.340129 3.400615 4.202977 5.582563 0.000000 11 H 2.135511 3.772096 4.840902 6.201237 1.080846 12 H 2.136706 4.210480 4.793603 6.187613 1.081149 13 C 2.492076 3.991855 3.667069 4.761150 2.975650 14 H 2.780324 4.541298 4.434025 5.642912 2.745299 15 H 3.490201 4.688601 4.048825 4.906515 4.054726 16 H 2.211562 2.329348 3.649184 4.694279 2.690537 17 H 3.465811 3.222390 3.849387 4.241780 4.511263 18 H 3.951679 3.782040 3.404916 3.355228 5.259108 19 H 3.485020 3.709547 2.764044 3.086836 4.666749 11 12 13 14 15 11 H 0.000000 12 H 1.803199 0.000000 13 C 4.056264 2.747460 0.000000 14 H 3.774441 2.143519 1.079377 0.000000 15 H 5.135433 3.773683 1.079336 1.799165 0.000000 16 H 2.508749 3.769238 4.666630 4.961917 5.606028 17 H 4.682830 5.488610 5.294000 5.977444 5.925818 18 H 5.884054 5.945053 4.529056 5.503495 4.714038 19 H 5.607692 4.962179 2.670774 3.749789 2.486832 16 17 18 19 16 H 0.000000 17 H 2.516245 0.000000 18 H 4.298030 2.492026 0.000000 19 H 4.913140 4.303325 2.486059 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 -0.685398 -1.559039 0.084377 2 6 0 0.213807 0.836659 1.108145 3 6 0 0.120266 -1.581740 1.213393 4 6 0 0.578352 -0.349317 1.730402 5 6 0 -1.054945 0.914714 0.352982 6 6 0 -1.556589 -0.381704 -0.177689 7 8 0 0.655710 -0.855514 -1.154952 8 16 0 1.394306 0.364013 -0.794813 9 8 0 2.756824 0.489985 -0.378843 10 6 0 -2.713789 -0.522916 -0.838669 11 1 0 -3.065654 -1.467704 -1.228277 12 1 0 -3.392749 0.295080 -1.035589 13 6 0 -1.695717 2.080432 0.181431 14 1 0 -2.627657 2.177947 -0.354325 15 1 0 -1.337761 3.019101 0.576062 16 1 0 -0.887518 -2.466965 -0.485970 17 1 0 0.513868 -2.515471 1.603349 18 1 0 1.317721 -0.347984 2.533947 19 1 0 0.634657 1.783494 1.451950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5570032 0.9422503 0.8603314 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 347.7960586658 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.017198 0.003580 -0.008325 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.647411480816E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0002 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 0.000399219 0.000642069 -0.000308765 2 6 -0.000794212 0.000427822 0.000838545 3 6 0.000284378 -0.000122144 0.000485159 4 6 0.000146426 -0.000588598 -0.000003530 5 6 0.000018354 -0.000056747 -0.000044053 6 6 -0.000410543 0.000004066 -0.000218404 7 8 -0.000055083 -0.000221934 -0.000344682 8 16 0.000512175 -0.000128705 -0.000729311 9 8 0.000102541 0.000023628 0.000012680 10 6 -0.000039704 0.000008166 0.000104109 11 1 -0.000000421 0.000000812 0.000006742 12 1 0.000000807 -0.000002460 0.000004152 13 6 0.000043634 0.000001316 -0.000110791 14 1 0.000007258 -0.000001274 -0.000000919 15 1 -0.000007351 -0.000004225 0.000004440 16 1 -0.000216569 -0.000182485 0.000108242 17 1 -0.000008180 0.000025246 0.000034085 18 1 -0.000011811 -0.000015429 0.000003819 19 1 0.000029083 0.000190876 0.000158480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838545 RMS 0.000274064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603009 RMS 0.000454495 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04242 0.00227 0.00794 0.01084 0.01223 Eigenvalues --- 0.01705 0.01808 0.01935 0.01980 0.02104 Eigenvalues --- 0.02462 0.02920 0.04130 0.04435 0.04623 Eigenvalues --- 0.06364 0.08215 0.08505 0.08513 0.08649 Eigenvalues --- 0.09938 0.10208 0.10552 0.10642 0.10762 Eigenvalues --- 0.10819 0.14165 0.14735 0.15007 0.16345 Eigenvalues --- 0.19205 0.25209 0.25951 0.26421 0.26826 Eigenvalues --- 0.26924 0.27359 0.27925 0.28022 0.28139 Eigenvalues --- 0.32206 0.36877 0.37689 0.39527 0.44805 Eigenvalues --- 0.49722 0.53637 0.62651 0.75717 0.76947 Eigenvalues --- 1.05249 Eigenvectors required to have negative eigenvalues: R3 D16 D20 R14 D17 1 -0.78874 0.19647 -0.19553 0.17788 0.17648 D21 D1 D2 D7 R8 1 -0.15995 -0.15358 -0.14029 0.13999 -0.13809 RFO step: Lambda0=1.072398969D-05 Lambda=-6.97261816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02136247 RMS(Int)= 0.00011815 Iteration 2 RMS(Cart)= 0.00021206 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62140 0.00061 0.00000 0.00260 0.00262 2.62402 R2 2.81167 0.00030 0.00000 0.00118 0.00117 2.81285 R3 3.69800 0.00093 0.00000 -0.02376 -0.02376 3.67424 R4 2.06186 0.00013 0.00000 0.00077 0.00077 2.06264 R5 2.62300 0.00047 0.00000 0.00047 0.00047 2.62348 R6 2.79405 0.00015 0.00000 -0.00095 -0.00097 2.79308 R7 2.06302 0.00023 0.00000 0.00009 0.00009 2.06311 R8 2.66981 -0.00007 0.00000 -0.00162 -0.00159 2.66822 R9 2.05176 -0.00001 0.00000 -0.00054 -0.00054 2.05122 R10 2.06349 0.00000 0.00000 0.00004 0.00004 2.06352 R11 2.81180 0.00015 0.00000 -0.00017 -0.00021 2.81159 R12 2.53457 -0.00001 0.00000 0.00026 0.00026 2.53483 R13 2.53248 -0.00002 0.00000 -0.00036 -0.00036 2.53211 R14 2.77891 0.00005 0.00000 0.00197 0.00197 2.78088 R15 2.70261 0.00010 0.00000 -0.00065 -0.00065 2.70195 R16 2.04250 0.00000 0.00000 -0.00003 -0.00003 2.04247 R17 2.04307 0.00000 0.00000 0.00006 0.00006 2.04313 R18 2.03973 -0.00001 0.00000 -0.00011 -0.00011 2.03962 R19 2.03965 0.00000 0.00000 -0.00009 -0.00009 2.03956 A1 2.09021 -0.00027 0.00000 -0.00255 -0.00266 2.08755 A2 1.69441 0.00081 0.00000 0.00617 0.00618 1.70059 A3 2.11696 0.00009 0.00000 -0.00122 -0.00125 2.11572 A4 1.57605 0.00077 0.00000 0.00956 0.00957 1.58562 A5 2.04644 0.00004 0.00000 -0.00064 -0.00067 2.04578 A6 1.66600 -0.00105 0.00000 0.00130 0.00130 1.66730 A7 2.09375 -0.00007 0.00000 0.00410 0.00401 2.09776 A8 2.09280 0.00007 0.00000 -0.00039 -0.00037 2.09243 A9 2.03293 0.00004 0.00000 -0.00003 -0.00001 2.03292 A10 2.06222 0.00015 0.00000 -0.00183 -0.00183 2.06038 A11 2.11407 -0.00009 0.00000 0.00048 0.00048 2.11455 A12 2.09580 -0.00001 0.00000 0.00153 0.00153 2.09733 A13 2.08993 0.00004 0.00000 0.00084 0.00082 2.09075 A14 2.10213 0.00002 0.00000 -0.00078 -0.00078 2.10136 A15 2.08278 -0.00003 0.00000 0.00026 0.00027 2.08305 A16 2.01027 0.00014 0.00000 -0.00001 -0.00014 2.01013 A17 2.11902 -0.00004 0.00000 0.00074 0.00081 2.11982 A18 2.15386 -0.00011 0.00000 -0.00070 -0.00064 2.15322 A19 2.01442 0.00007 0.00000 -0.00152 -0.00164 2.01278 A20 2.10493 0.00000 0.00000 0.00048 0.00053 2.10546 A21 2.16378 -0.00008 0.00000 0.00099 0.00105 2.16482 A22 2.07974 0.00260 0.00000 0.00117 0.00117 2.08091 A23 2.24310 0.00004 0.00000 0.00133 0.00133 2.24442 A24 2.15437 0.00000 0.00000 0.00018 0.00018 2.15455 A25 2.15602 0.00000 0.00000 -0.00021 -0.00021 2.15582 A26 1.97280 0.00000 0.00000 0.00002 0.00002 1.97282 A27 2.15855 0.00000 0.00000 0.00000 0.00000 2.15855 A28 2.15395 0.00000 0.00000 -0.00003 -0.00003 2.15391 A29 1.97062 0.00000 0.00000 0.00003 0.00003 1.97065 D1 -0.50409 -0.00007 0.00000 -0.00819 -0.00817 -0.51225 D2 2.79698 -0.00042 0.00000 -0.00958 -0.00957 2.78741 D3 1.14393 0.00125 0.00000 0.00611 0.00611 1.15004 D4 -1.83819 0.00090 0.00000 0.00472 0.00471 -1.83348 D5 2.90346 0.00054 0.00000 0.01133 0.01133 2.91479 D6 -0.07866 0.00020 0.00000 0.00993 0.00993 -0.06873 D7 0.50851 0.00012 0.00000 0.02551 0.02550 0.53401 D8 -2.62183 0.00035 0.00000 0.03051 0.03050 -2.59132 D9 -1.20784 -0.00124 0.00000 0.01308 0.01308 -1.19476 D10 1.94501 -0.00101 0.00000 0.01808 0.01809 1.96310 D11 -2.88849 -0.00046 0.00000 0.00669 0.00670 -2.88179 D12 0.26436 -0.00023 0.00000 0.01170 0.01170 0.27606 D13 -0.90168 0.00019 0.00000 0.00661 0.00661 -0.89507 D14 1.19369 0.00009 0.00000 0.00591 0.00591 1.19960 D15 -3.04013 0.00016 0.00000 0.00640 0.00641 -3.03373 D16 0.48093 -0.00031 0.00000 -0.00844 -0.00846 0.47247 D17 -2.80003 -0.00001 0.00000 -0.00578 -0.00579 -2.80582 D18 -3.04954 -0.00017 0.00000 0.00231 0.00231 -3.04723 D19 -0.04732 0.00014 0.00000 0.00498 0.00498 -0.04234 D20 -0.44248 0.00035 0.00000 0.02554 0.02555 -0.41693 D21 2.68959 0.00013 0.00000 0.02984 0.02986 2.71945 D22 3.07509 0.00020 0.00000 0.01525 0.01525 3.09034 D23 -0.07603 -0.00002 0.00000 0.01956 0.01956 -0.05647 D24 0.00315 0.00019 0.00000 0.00008 0.00008 0.00323 D25 -3.00062 -0.00011 0.00000 -0.00247 -0.00248 -3.00310 D26 2.98700 0.00052 0.00000 0.00137 0.00137 2.98837 D27 -0.01677 0.00022 0.00000 -0.00119 -0.00119 -0.01796 D28 -0.03775 -0.00029 0.00000 -0.03251 -0.03250 -0.07025 D29 3.09216 -0.00053 0.00000 -0.03771 -0.03770 3.05446 D30 3.11358 -0.00007 0.00000 -0.03692 -0.03691 3.07667 D31 -0.03970 -0.00031 0.00000 -0.04212 -0.04211 -0.08181 D32 -3.13083 0.00011 0.00000 -0.00454 -0.00454 -3.13537 D33 -0.00243 0.00011 0.00000 -0.00458 -0.00458 -0.00701 D34 0.00044 -0.00012 0.00000 0.00014 0.00014 0.00057 D35 3.12884 -0.00012 0.00000 0.00009 0.00009 3.12893 D36 -0.02220 -0.00012 0.00000 -0.00420 -0.00420 -0.02641 D37 3.11701 -0.00013 0.00000 -0.00498 -0.00498 3.11203 D38 3.13165 0.00013 0.00000 0.00127 0.00127 3.13292 D39 -0.01232 0.00012 0.00000 0.00049 0.00050 -0.01182 D40 1.86316 0.00004 0.00000 -0.01032 -0.01032 1.85283 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.077625 0.001800 NO RMS Displacement 0.021359 0.001200 NO Predicted change in Energy=-2.990650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705822 -1.547892 0.025035 2 6 0 0.233251 0.790655 1.137776 3 6 0 0.106381 -1.628555 1.148400 4 6 0 0.584220 -0.424490 1.710120 5 6 0 -1.031707 0.919608 0.384230 6 6 0 -1.567461 -0.350746 -0.175059 7 8 0 0.625276 -0.829910 -1.196882 8 16 0 1.397789 0.358234 -0.800546 9 8 0 2.765051 0.436959 -0.389742 10 6 0 -2.746350 -0.455320 -0.803321 11 1 0 -3.122940 -1.381915 -1.212946 12 1 0 -3.420345 0.377151 -0.950539 13 6 0 -1.638850 2.106170 0.233465 14 1 0 -2.565053 2.240501 -0.304153 15 1 0 -1.256696 3.026269 0.648486 16 1 0 -0.932484 -2.431786 -0.573904 17 1 0 0.487127 -2.582767 1.498737 18 1 0 1.326306 -0.464606 2.510178 19 1 0 0.671496 1.716577 1.515300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754787 0.000000 3 C 1.388572 2.422557 0.000000 4 C 2.401198 1.388284 1.411960 0.000000 5 C 2.514713 1.478032 2.893499 2.485117 0.000000 6 C 1.488495 2.503776 2.487184 2.861654 1.487829 7 O 1.944326 2.868892 2.531291 2.935424 2.882069 8 S 2.956363 2.302223 3.068136 2.752816 2.760668 9 O 4.019780 2.977990 3.701453 3.147624 3.904786 10 C 2.458382 3.768068 3.650175 4.172653 2.498141 11 H 2.720773 4.637884 4.008155 4.817054 3.495888 12 H 3.467877 4.228570 4.567953 4.874246 2.789526 13 C 3.777056 2.460309 4.222690 3.677879 1.341373 14 H 4.232851 3.465793 4.920983 4.591013 2.137705 15 H 4.649205 2.730810 4.875990 4.052626 2.135058 16 H 1.091500 3.830524 2.165815 3.397998 3.487077 17 H 2.160068 3.402164 1.085461 2.170776 3.976885 18 H 3.388066 2.157298 2.167356 1.091968 3.463514 19 H 3.843782 1.091749 3.412313 2.151684 2.194398 6 7 8 9 10 6 C 0.000000 7 O 2.466134 0.000000 8 S 3.112329 1.471579 0.000000 9 O 4.408767 2.614396 1.429812 0.000000 10 C 1.339937 3.415124 4.223242 5.598460 0.000000 11 H 2.135424 3.788680 4.861603 6.217267 1.080828 12 H 2.136442 4.229034 4.820505 6.211054 1.081180 13 C 2.491671 3.974006 3.653168 4.750684 2.977031 14 H 2.779644 4.516923 4.415140 5.627620 2.747634 15 H 3.489848 4.670901 4.032914 4.894579 4.055648 16 H 2.212012 2.319639 3.642218 4.683522 2.692427 17 H 3.464800 3.218378 3.842590 4.227770 4.503430 18 H 3.949348 3.790407 3.412194 3.360407 5.250323 19 H 3.484834 3.720573 2.781320 3.106377 4.666350 11 12 13 14 15 11 H 0.000000 12 H 1.803225 0.000000 13 C 4.057261 2.750472 0.000000 14 H 3.776115 2.149747 1.079319 0.000000 15 H 5.136135 3.775723 1.079290 1.799097 0.000000 16 H 2.511713 3.771132 4.663029 4.956644 5.602653 17 H 4.672029 5.479818 5.301587 5.985828 5.935077 18 H 5.873577 5.934291 4.537010 5.511873 4.724829 19 H 5.607292 4.961611 2.670690 3.749688 2.486883 16 17 18 19 16 H 0.000000 17 H 2.516730 0.000000 18 H 4.299243 2.492758 0.000000 19 H 4.913903 4.303328 2.485179 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 -0.678967 -1.554378 0.056267 2 6 0 0.205904 0.824572 1.126992 3 6 0 0.122676 -1.595753 1.189310 4 6 0 0.572726 -0.371233 1.729343 5 6 0 -1.053165 0.913962 0.358010 6 6 0 -1.559946 -0.377828 -0.178728 7 8 0 0.651742 -0.838858 -1.167517 8 16 0 1.398433 0.371549 -0.789482 9 8 0 2.759643 0.484183 -0.366653 10 6 0 -2.730065 -0.517575 -0.816475 11 1 0 -3.085507 -1.459582 -1.209507 12 1 0 -3.417407 0.299030 -0.988718 13 6 0 -1.680033 2.085662 0.175143 14 1 0 -2.602795 2.191316 -0.374655 15 1 0 -1.318967 3.021395 0.573768 16 1 0 -0.883290 -2.455068 -0.525438 17 1 0 0.516892 -2.535007 1.564306 18 1 0 1.306943 -0.380380 2.537573 19 1 0 0.623339 1.766338 1.488573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598035 0.9419805 0.8588442 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 347.7723641648 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004470 0.000002 0.000965 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644136047077E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0002 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 0.000082401 0.000121946 -0.000120584 2 6 -0.000043223 0.000087989 0.000068382 3 6 0.000061597 0.000036513 0.000070356 4 6 0.000021258 -0.000079729 -0.000034959 5 6 0.000153094 -0.000008937 0.000054524 6 6 -0.000163106 -0.000022721 -0.000147233 7 8 -0.000095009 -0.000188159 0.000078249 8 16 -0.000029355 0.000086396 0.000001054 9 8 0.000000187 -0.000001188 -0.000002277 10 6 0.000015642 0.000016559 0.000038217 11 1 0.000001358 -0.000000876 0.000000452 12 1 0.000008043 -0.000001087 0.000002620 13 6 -0.000006527 -0.000035939 -0.000024066 14 1 0.000006513 -0.000007047 0.000004214 15 1 0.000000082 -0.000003443 0.000000251 16 1 0.000004255 -0.000008378 -0.000002580 17 1 -0.000007642 0.000003581 -0.000000242 18 1 -0.000002478 -0.000003707 -0.000004352 19 1 -0.000007090 0.000008229 0.000017974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188159 RMS 0.000060336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171437 RMS 0.000037160 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.04306 0.00251 0.00785 0.01084 0.01217 Eigenvalues --- 0.01698 0.01804 0.01935 0.01976 0.02095 Eigenvalues --- 0.02459 0.02918 0.04113 0.04434 0.04616 Eigenvalues --- 0.06361 0.08212 0.08500 0.08513 0.08646 Eigenvalues --- 0.09933 0.10206 0.10551 0.10642 0.10761 Eigenvalues --- 0.10818 0.14164 0.14727 0.14998 0.16342 Eigenvalues --- 0.19181 0.25194 0.25943 0.26420 0.26826 Eigenvalues --- 0.26924 0.27355 0.27925 0.28020 0.28137 Eigenvalues --- 0.32207 0.36876 0.37685 0.39517 0.44804 Eigenvalues --- 0.49721 0.53631 0.62647 0.75716 0.76945 Eigenvalues --- 1.05242 Eigenvectors required to have negative eigenvalues: R3 D16 D20 R14 D17 1 -0.79430 0.19171 -0.18718 0.17833 0.17287 D1 D21 D7 D2 R8 1 -0.15366 -0.15108 0.14369 -0.14057 -0.13835 RFO step: Lambda0=4.293636959D-07 Lambda=-2.04017530D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261040 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 0.00009 0.00000 -0.00015 -0.00015 2.62387 R2 2.81285 0.00002 0.00000 0.00003 0.00003 2.81288 R3 3.67424 -0.00017 0.00000 -0.00062 -0.00062 3.67363 R4 2.06264 0.00001 0.00000 0.00009 0.00009 2.06273 R5 2.62348 0.00002 0.00000 -0.00059 -0.00059 2.62289 R6 2.79308 -0.00002 0.00000 -0.00043 -0.00043 2.79265 R7 2.06311 0.00001 0.00000 -0.00009 -0.00009 2.06302 R8 2.66822 -0.00004 0.00000 0.00032 0.00032 2.66853 R9 2.05122 -0.00001 0.00000 -0.00005 -0.00005 2.05117 R10 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R11 2.81159 0.00008 0.00000 0.00023 0.00023 2.81182 R12 2.53483 -0.00004 0.00000 0.00005 0.00005 2.53488 R13 2.53211 -0.00004 0.00000 -0.00012 -0.00012 2.53199 R14 2.78088 0.00005 0.00000 -0.00025 -0.00025 2.78063 R15 2.70195 0.00000 0.00000 -0.00028 -0.00028 2.70168 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04313 -0.00001 0.00000 -0.00001 -0.00001 2.04313 R18 2.03962 -0.00001 0.00000 -0.00004 -0.00004 2.03958 R19 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 A1 2.08755 0.00000 0.00000 0.00023 0.00022 2.08778 A2 1.70059 0.00004 0.00000 -0.00093 -0.00094 1.69966 A3 2.11572 -0.00002 0.00000 -0.00013 -0.00013 2.11559 A4 1.58562 -0.00002 0.00000 0.00164 0.00164 1.58726 A5 2.04578 0.00003 0.00000 -0.00017 -0.00017 2.04560 A6 1.66730 -0.00003 0.00000 -0.00038 -0.00038 1.66692 A7 2.09776 -0.00004 0.00000 0.00072 0.00072 2.09849 A8 2.09243 0.00002 0.00000 0.00028 0.00027 2.09270 A9 2.03292 0.00002 0.00000 0.00021 0.00021 2.03313 A10 2.06038 0.00005 0.00000 0.00007 0.00007 2.06045 A11 2.11455 -0.00002 0.00000 0.00000 0.00000 2.11454 A12 2.09733 -0.00002 0.00000 -0.00008 -0.00008 2.09725 A13 2.09075 0.00000 0.00000 0.00028 0.00028 2.09103 A14 2.10136 0.00000 0.00000 0.00008 0.00008 2.10144 A15 2.08305 0.00000 0.00000 -0.00028 -0.00028 2.08277 A16 2.01013 0.00010 0.00000 0.00056 0.00056 2.01069 A17 2.11982 -0.00001 0.00000 0.00010 0.00010 2.11992 A18 2.15322 -0.00009 0.00000 -0.00066 -0.00066 2.15256 A19 2.01278 -0.00009 0.00000 -0.00039 -0.00039 2.01239 A20 2.10546 0.00007 0.00000 0.00029 0.00029 2.10576 A21 2.16482 0.00002 0.00000 0.00007 0.00007 2.16490 A22 2.08091 -0.00004 0.00000 -0.00017 -0.00017 2.08074 A23 2.24442 0.00000 0.00000 0.00052 0.00052 2.24494 A24 2.15455 0.00000 0.00000 -0.00001 -0.00001 2.15454 A25 2.15582 -0.00001 0.00000 -0.00004 -0.00004 2.15578 A26 1.97282 0.00001 0.00000 0.00005 0.00005 1.97287 A27 2.15855 -0.00001 0.00000 -0.00001 -0.00001 2.15854 A28 2.15391 0.00000 0.00000 -0.00002 -0.00002 2.15390 A29 1.97065 0.00001 0.00000 0.00003 0.00003 1.97068 D1 -0.51225 0.00000 0.00000 0.00038 0.00038 -0.51187 D2 2.78741 -0.00001 0.00000 0.00046 0.00046 2.78787 D3 1.15004 0.00001 0.00000 0.00179 0.00179 1.15183 D4 -1.83348 0.00000 0.00000 0.00187 0.00187 -1.83161 D5 2.91479 0.00000 0.00000 0.00071 0.00071 2.91550 D6 -0.06873 -0.00001 0.00000 0.00079 0.00079 -0.06794 D7 0.53401 -0.00002 0.00000 0.00061 0.00061 0.53462 D8 -2.59132 0.00000 0.00000 0.00182 0.00182 -2.58950 D9 -1.19476 -0.00006 0.00000 0.00072 0.00072 -1.19404 D10 1.96310 -0.00004 0.00000 0.00193 0.00193 1.96503 D11 -2.88179 -0.00002 0.00000 0.00030 0.00030 -2.88149 D12 0.27606 0.00000 0.00000 0.00151 0.00151 0.27757 D13 -0.89507 -0.00006 0.00000 -0.00481 -0.00481 -0.89989 D14 1.19960 -0.00006 0.00000 -0.00441 -0.00441 1.19519 D15 -3.03373 -0.00004 0.00000 -0.00442 -0.00442 -3.03814 D16 0.47247 -0.00003 0.00000 -0.00348 -0.00348 0.46900 D17 -2.80582 -0.00002 0.00000 -0.00282 -0.00282 -2.80864 D18 -3.04723 -0.00002 0.00000 0.00023 0.00023 -3.04701 D19 -0.04234 -0.00001 0.00000 0.00088 0.00088 -0.04146 D20 -0.41693 0.00004 0.00000 0.00434 0.00434 -0.41259 D21 2.71945 0.00002 0.00000 0.00478 0.00478 2.72423 D22 3.09034 0.00002 0.00000 0.00075 0.00075 3.09109 D23 -0.05647 0.00000 0.00000 0.00119 0.00119 -0.05528 D24 0.00323 -0.00001 0.00000 0.00098 0.00098 0.00421 D25 -3.00310 -0.00002 0.00000 0.00030 0.00030 -3.00280 D26 2.98837 0.00000 0.00000 0.00090 0.00090 2.98928 D27 -0.01796 -0.00001 0.00000 0.00023 0.00023 -0.01773 D28 -0.07025 -0.00002 0.00000 -0.00285 -0.00285 -0.07310 D29 3.05446 -0.00004 0.00000 -0.00410 -0.00410 3.05036 D30 3.07667 0.00000 0.00000 -0.00330 -0.00330 3.07337 D31 -0.08181 -0.00002 0.00000 -0.00455 -0.00455 -0.08636 D32 -3.13537 0.00001 0.00000 -0.00046 -0.00046 -3.13583 D33 -0.00701 0.00001 0.00000 -0.00055 -0.00055 -0.00757 D34 0.00057 -0.00001 0.00000 0.00002 0.00002 0.00060 D35 3.12893 -0.00001 0.00000 -0.00007 -0.00007 3.12886 D36 -0.02641 -0.00001 0.00000 -0.00085 -0.00085 -0.02726 D37 3.11203 -0.00001 0.00000 -0.00082 -0.00082 3.11121 D38 3.13292 0.00001 0.00000 0.00048 0.00048 3.13340 D39 -0.01182 0.00001 0.00000 0.00050 0.00050 -0.01132 D40 1.85283 0.00000 0.00000 0.00472 0.00472 1.85755 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011302 0.001800 NO RMS Displacement 0.002611 0.001200 NO Predicted change in Energy=-8.054198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705660 -1.547906 0.024544 2 6 0 0.231805 0.790066 1.140834 3 6 0 0.106421 -1.629304 1.147850 4 6 0 0.583822 -0.425490 1.710897 5 6 0 -1.031246 0.919317 0.384591 6 6 0 -1.567524 -0.350814 -0.175031 7 8 0 0.627192 -0.831571 -1.195910 8 16 0 1.396404 0.359056 -0.801102 9 8 0 2.763647 0.442939 -0.391771 10 6 0 -2.747228 -0.455264 -0.801646 11 1 0 -3.124289 -1.381748 -1.211101 12 1 0 -3.421476 0.377222 -0.947593 13 6 0 -1.636959 2.106268 0.230938 14 1 0 -2.561672 2.240791 -0.309151 15 1 0 -1.255057 3.026478 0.645940 16 1 0 -0.932369 -2.431555 -0.574826 17 1 0 0.487568 -2.583666 1.497262 18 1 0 1.326048 -0.466436 2.510780 19 1 0 0.669764 1.715752 1.519129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755187 0.000000 3 C 1.388494 2.422627 0.000000 4 C 2.401326 1.387971 1.412127 0.000000 5 C 2.514524 1.477805 2.893496 2.485163 0.000000 6 C 1.488512 2.504135 2.487296 2.861920 1.487953 7 O 1.944000 2.871656 2.529978 2.935355 2.883403 8 S 2.955818 2.305032 3.068557 2.754258 2.759211 9 O 4.021551 2.979865 3.704791 3.150718 3.902677 10 C 2.458548 3.768117 3.649961 4.172487 2.498244 11 H 2.721065 4.638075 4.007919 4.816906 3.495992 12 H 3.467972 4.228290 4.567613 4.873841 2.789585 13 C 3.776626 2.460199 4.223103 3.678579 1.341398 14 H 4.232063 3.465628 4.921302 4.591708 2.137704 15 H 4.648974 2.730791 4.876663 4.053602 2.135070 16 H 1.091547 3.831139 2.165710 3.398184 3.486918 17 H 2.159975 3.402135 1.085434 2.170858 3.976898 18 H 3.388035 2.157062 2.167333 1.091965 3.463787 19 H 3.844091 1.091701 3.412420 2.151530 2.194292 6 7 8 9 10 6 C 0.000000 7 O 2.467813 0.000000 8 S 3.111390 1.471446 0.000000 9 O 4.408636 2.614472 1.429666 0.000000 10 C 1.339872 3.418151 4.222890 5.598617 0.000000 11 H 2.135365 3.791640 4.861600 6.218406 1.080834 12 H 2.136358 4.232559 4.820141 6.210396 1.081177 13 C 2.491362 3.974062 3.649540 4.745499 2.976637 14 H 2.778981 4.516039 4.410137 5.621221 2.746943 15 H 3.489660 4.671169 4.029804 4.888916 4.055194 16 H 2.211954 2.319034 3.641687 4.685804 2.692747 17 H 3.464909 3.215977 3.842924 4.231941 4.503218 18 H 3.949646 3.789627 3.413934 3.364291 5.250129 19 H 3.485158 3.723185 2.784260 3.107400 4.666383 11 12 13 14 15 11 H 0.000000 12 H 1.803256 0.000000 13 C 4.056831 2.750098 0.000000 14 H 3.775293 2.149363 1.079300 0.000000 15 H 5.135668 3.775087 1.079288 1.799096 0.000000 16 H 2.512261 3.771450 4.662353 4.955404 5.602189 17 H 4.671760 5.479489 5.302138 5.986349 5.935925 18 H 5.873303 5.933893 4.538269 5.513207 4.726539 19 H 5.607450 4.961313 2.670750 3.749727 2.487045 16 17 18 19 16 H 0.000000 17 H 2.516527 0.000000 18 H 4.299197 2.492574 0.000000 19 H 4.914431 4.303332 2.485161 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 -0.680556 -1.554003 0.052049 2 6 0 0.205278 0.820856 1.132050 3 6 0 0.120517 -1.599704 1.185235 4 6 0 0.571462 -0.377215 1.729544 5 6 0 -1.051471 0.913856 0.360142 6 6 0 -1.560203 -0.375862 -0.180061 7 8 0 0.653255 -0.838958 -1.168113 8 16 0 1.398003 0.372043 -0.788665 9 8 0 2.759112 0.487133 -0.366669 10 6 0 -2.731101 -0.512544 -0.816906 11 1 0 -3.088059 -1.453101 -1.212048 12 1 0 -3.417624 0.305348 -0.986268 13 6 0 -1.675346 2.087112 0.176842 14 1 0 -2.596264 2.195347 -0.375503 15 1 0 -1.313504 3.021587 0.577703 16 1 0 -0.885846 -2.452873 -0.532215 17 1 0 0.513833 -2.540463 1.557314 18 1 0 1.305530 -0.389957 2.537857 19 1 0 0.623473 1.761045 1.496696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586566 0.9422934 0.8589360 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 347.7593744325 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001144 0.000100 0.000434 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644070070143E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0002 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 -0.000003518 -0.000039800 0.000034415 2 6 0.000003495 0.000025437 0.000013418 3 6 -0.000016715 0.000015556 -0.000003195 4 6 0.000001890 -0.000023400 0.000016368 5 6 -0.000004082 0.000007542 -0.000021393 6 6 0.000012283 -0.000004308 0.000001483 7 8 -0.000024635 0.000038849 -0.000038285 8 16 0.000018670 -0.000030776 -0.000023795 9 8 0.000009315 0.000000571 0.000004376 10 6 0.000002196 -0.000000104 -0.000005051 11 1 0.000000287 0.000000037 -0.000000558 12 1 0.000000304 -0.000000053 0.000000286 13 6 -0.000003105 -0.000003260 0.000005331 14 1 0.000000125 -0.000000274 0.000000437 15 1 -0.000000092 0.000000168 -0.000000691 16 1 0.000008292 0.000002264 0.000000604 17 1 0.000001707 -0.000000060 -0.000001095 18 1 -0.000000369 -0.000000680 0.000001117 19 1 -0.000006047 0.000012291 0.000016231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039800 RMS 0.000014410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085293 RMS 0.000017777 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04351 0.00191 0.01082 0.01098 0.01215 Eigenvalues --- 0.01695 0.01802 0.01934 0.01983 0.02088 Eigenvalues --- 0.02457 0.02921 0.04109 0.04434 0.04615 Eigenvalues --- 0.06358 0.08219 0.08495 0.08513 0.08644 Eigenvalues --- 0.09932 0.10205 0.10551 0.10642 0.10761 Eigenvalues --- 0.10818 0.14165 0.14732 0.15015 0.16343 Eigenvalues --- 0.19172 0.25188 0.25941 0.26419 0.26826 Eigenvalues --- 0.26924 0.27353 0.27925 0.28020 0.28137 Eigenvalues --- 0.32214 0.36878 0.37687 0.39515 0.44804 Eigenvalues --- 0.49721 0.53636 0.62646 0.75716 0.76946 Eigenvalues --- 1.05295 Eigenvectors required to have negative eigenvalues: R3 D16 D20 D17 R14 1 -0.78289 0.20120 -0.20054 0.18029 0.17808 D21 D1 D2 D7 R8 1 -0.16558 -0.15278 -0.14022 0.13868 -0.13842 RFO step: Lambda0=3.047686255D-08 Lambda=-2.24318406D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076423 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62387 0.00000 0.00000 0.00005 0.00005 2.62392 R2 2.81288 0.00000 0.00000 0.00003 0.00003 2.81291 R3 3.67363 0.00004 0.00000 -0.00061 -0.00061 3.67301 R4 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R5 2.62289 0.00003 0.00000 0.00009 0.00009 2.62297 R6 2.79265 0.00002 0.00000 0.00005 0.00005 2.79270 R7 2.06302 0.00001 0.00000 0.00001 0.00001 2.06303 R8 2.66853 0.00001 0.00000 -0.00009 -0.00009 2.66845 R9 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81182 0.00001 0.00000 0.00003 0.00003 2.81185 R12 2.53488 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53198 R14 2.78063 -0.00002 0.00000 0.00008 0.00008 2.78071 R15 2.70168 0.00001 0.00000 0.00002 0.00002 2.70169 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 A1 2.08778 -0.00002 0.00000 -0.00015 -0.00015 2.08763 A2 1.69966 0.00005 0.00000 0.00068 0.00068 1.70034 A3 2.11559 0.00001 0.00000 0.00001 0.00001 2.11560 A4 1.58726 -0.00001 0.00000 -0.00050 -0.00050 1.58676 A5 2.04560 0.00001 0.00000 0.00011 0.00011 2.04571 A6 1.66692 -0.00004 0.00000 -0.00008 -0.00008 1.66684 A7 2.09849 -0.00002 0.00000 -0.00003 -0.00003 2.09846 A8 2.09270 0.00001 0.00000 0.00000 0.00000 2.09270 A9 2.03313 0.00001 0.00000 -0.00003 -0.00003 2.03310 A10 2.06045 0.00002 0.00000 0.00006 0.00006 2.06051 A11 2.11454 -0.00001 0.00000 -0.00004 -0.00004 2.11450 A12 2.09725 -0.00001 0.00000 -0.00001 -0.00001 2.09724 A13 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A14 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10141 A15 2.08277 0.00000 0.00000 0.00002 0.00002 2.08279 A16 2.01069 0.00000 0.00000 0.00003 0.00003 2.01072 A17 2.11992 0.00000 0.00000 0.00000 0.00000 2.11993 A18 2.15256 0.00000 0.00000 -0.00003 -0.00003 2.15253 A19 2.01239 0.00002 0.00000 -0.00003 -0.00003 2.01236 A20 2.10576 -0.00001 0.00000 0.00001 0.00001 2.10577 A21 2.16490 -0.00001 0.00000 0.00002 0.00002 2.16491 A22 2.08074 0.00009 0.00000 0.00005 0.00005 2.08079 A23 2.24494 0.00000 0.00000 -0.00004 -0.00004 2.24491 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15454 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15577 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A28 2.15390 0.00000 0.00000 0.00002 0.00002 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.51187 0.00001 0.00000 -0.00011 -0.00011 -0.51198 D2 2.78787 -0.00001 0.00000 -0.00015 -0.00015 2.78772 D3 1.15183 0.00003 0.00000 -0.00032 -0.00032 1.15151 D4 -1.83161 0.00002 0.00000 -0.00037 -0.00037 -1.83198 D5 2.91550 0.00002 0.00000 0.00003 0.00003 2.91553 D6 -0.06794 0.00000 0.00000 -0.00002 -0.00002 -0.06796 D7 0.53462 0.00000 0.00000 0.00066 0.00066 0.53528 D8 -2.58950 0.00001 0.00000 0.00064 0.00064 -2.58886 D9 -1.19404 -0.00006 0.00000 0.00018 0.00018 -1.19386 D10 1.96503 -0.00005 0.00000 0.00015 0.00015 1.96518 D11 -2.88149 -0.00001 0.00000 0.00052 0.00052 -2.88098 D12 0.27757 0.00000 0.00000 0.00050 0.00050 0.27807 D13 -0.89989 0.00003 0.00000 0.00216 0.00216 -0.89773 D14 1.19519 0.00002 0.00000 0.00199 0.00199 1.19718 D15 -3.03814 0.00002 0.00000 0.00203 0.00203 -3.03611 D16 0.46900 -0.00001 0.00000 0.00001 0.00001 0.46901 D17 -2.80864 0.00000 0.00000 0.00001 0.00001 -2.80863 D18 -3.04701 -0.00001 0.00000 -0.00018 -0.00018 -3.04719 D19 -0.04146 0.00000 0.00000 -0.00018 -0.00018 -0.04163 D20 -0.41259 0.00001 0.00000 0.00056 0.00056 -0.41203 D21 2.72423 0.00000 0.00000 0.00052 0.00052 2.72475 D22 3.09109 0.00002 0.00000 0.00074 0.00074 3.09182 D23 -0.05528 0.00000 0.00000 0.00070 0.00070 -0.05458 D24 0.00421 0.00000 0.00000 -0.00023 -0.00023 0.00398 D25 -3.00280 -0.00001 0.00000 -0.00023 -0.00023 -3.00303 D26 2.98928 0.00001 0.00000 -0.00019 -0.00019 2.98909 D27 -0.01773 0.00000 0.00000 -0.00019 -0.00019 -0.01792 D28 -0.07310 -0.00001 0.00000 -0.00085 -0.00085 -0.07395 D29 3.05036 -0.00002 0.00000 -0.00083 -0.00083 3.04953 D30 3.07337 0.00000 0.00000 -0.00081 -0.00081 3.07256 D31 -0.08636 0.00000 0.00000 -0.00079 -0.00079 -0.08715 D32 -3.13583 0.00001 0.00000 -0.00003 -0.00003 -3.13585 D33 -0.00757 0.00001 0.00000 0.00001 0.00001 -0.00755 D34 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D35 3.12886 -0.00001 0.00000 -0.00003 -0.00003 3.12883 D36 -0.02726 0.00000 0.00000 -0.00001 -0.00001 -0.02727 D37 3.11121 0.00000 0.00000 0.00000 0.00000 3.11121 D38 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D39 -0.01132 0.00000 0.00000 -0.00003 -0.00003 -0.01134 D40 1.85755 0.00000 0.00000 -0.00201 -0.00201 1.85555 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003313 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-9.692081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705292 -1.547759 0.024132 2 6 0 0.231669 0.790189 1.141069 3 6 0 0.106703 -1.629208 1.147528 4 6 0 0.583718 -0.425483 1.710979 5 6 0 -1.031207 0.919380 0.384470 6 6 0 -1.567520 -0.350831 -0.174974 7 8 0 0.626196 -0.830251 -1.196602 8 16 0 1.396721 0.359240 -0.800769 9 8 0 2.763956 0.441186 -0.390983 10 6 0 -2.747489 -0.455484 -0.801046 11 1 0 -3.124542 -1.382015 -1.210395 12 1 0 -3.421976 0.376870 -0.946622 13 6 0 -1.636780 2.106344 0.230394 14 1 0 -2.561336 2.240811 -0.309979 15 1 0 -1.254912 3.026626 0.645261 16 1 0 -0.931697 -2.431313 -0.575473 17 1 0 0.488036 -2.583578 1.496730 18 1 0 1.325705 -0.466467 2.511084 19 1 0 0.669238 1.715878 1.519830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755258 0.000000 3 C 1.388521 2.422630 0.000000 4 C 2.401355 1.388018 1.412081 0.000000 5 C 2.514525 1.477833 2.893509 2.485209 0.000000 6 C 1.488528 2.504193 2.487224 2.861856 1.487967 7 O 1.943675 2.871617 2.530445 2.935928 2.882356 8 S 2.955599 2.305168 3.068213 2.754205 2.759235 9 O 4.020436 2.980178 3.703315 3.150048 3.902980 10 C 2.458567 3.768143 3.649792 4.172303 2.498264 11 H 2.721085 4.638105 4.007725 4.816698 3.496007 12 H 3.467987 4.228287 4.567427 4.873623 2.789606 13 C 3.776597 2.460223 4.223176 3.678708 1.341396 14 H 4.231997 3.465649 4.921363 4.591814 2.137694 15 H 4.648965 2.730824 4.876787 4.053809 2.135074 16 H 1.091537 3.831189 2.165729 3.398191 3.486908 17 H 2.159976 3.402135 1.085440 2.170814 3.976925 18 H 3.388078 2.157091 2.167306 1.091968 3.463827 19 H 3.844187 1.091708 3.412426 2.151575 2.194303 6 7 8 9 10 6 C 0.000000 7 O 2.466973 0.000000 8 S 3.111679 1.471490 0.000000 9 O 4.408587 2.614496 1.429675 0.000000 10 C 1.339868 3.417407 4.223536 5.598946 0.000000 11 H 2.135358 3.791131 4.862261 6.218514 1.080831 12 H 2.136351 4.231705 4.820936 6.211169 1.081175 13 C 2.491351 3.972527 3.649355 4.746086 2.976661 14 H 2.778940 4.514187 4.409921 5.621739 2.746964 15 H 3.489660 4.669746 4.029529 4.889745 4.055204 16 H 2.212029 2.318670 3.641356 4.684350 2.692932 17 H 3.464833 3.216720 3.842446 4.229950 4.503019 18 H 3.949561 3.790593 3.413973 3.363688 5.249880 19 H 3.485217 3.723389 2.784758 3.108680 4.666402 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 4.056842 2.750159 0.000000 14 H 3.775291 2.149487 1.079300 0.000000 15 H 5.135668 3.775111 1.079285 1.799091 0.000000 16 H 2.512513 3.771622 4.662284 4.955295 5.602120 17 H 4.671510 5.479272 5.302247 5.986452 5.936098 18 H 5.873018 5.933585 4.538417 5.513333 4.726794 19 H 5.607481 4.961287 2.670736 3.749716 2.487024 16 17 18 19 16 H 0.000000 17 H 2.516516 0.000000 18 H 4.299223 2.492542 0.000000 19 H 4.914517 4.303335 2.485189 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 -0.679922 -1.553989 0.051814 2 6 0 0.205165 0.821076 1.132154 3 6 0 0.121268 -1.599525 1.184956 4 6 0 0.571699 -0.377010 1.729512 5 6 0 -1.051552 0.913740 0.360101 6 6 0 -1.560183 -0.376181 -0.179754 7 8 0 0.652174 -0.837641 -1.168939 8 16 0 1.398093 0.372424 -0.788636 9 8 0 2.759273 0.485853 -0.366386 10 6 0 -2.731434 -0.513309 -0.815847 11 1 0 -3.088284 -1.453998 -1.210760 12 1 0 -3.418370 0.304323 -0.984772 13 6 0 -1.675523 2.086881 0.176410 14 1 0 -2.596393 2.194858 -0.376064 15 1 0 -1.313812 3.021514 0.577013 16 1 0 -0.884848 -2.452837 -0.532592 17 1 0 0.515002 -2.540201 1.556819 18 1 0 1.305668 -0.389607 2.537920 19 1 0 0.622861 1.761368 1.497130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589669 0.9422577 0.8589697 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 347.7643886828 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000064 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644062759801E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0002 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 -0.000006432 -0.000001896 0.000002085 2 6 0.000003336 -0.000001297 -0.000006710 3 6 0.000004172 0.000000510 -0.000005333 4 6 -0.000001736 0.000000311 0.000003521 5 6 0.000001992 0.000001168 0.000000713 6 6 -0.000005294 0.000000854 0.000006545 7 8 0.000011216 -0.000002513 0.000003138 8 16 -0.000002697 0.000002343 -0.000008983 9 8 -0.000000141 -0.000000515 0.000001412 10 6 0.000002527 0.000001614 -0.000004338 11 1 -0.000000079 -0.000000121 0.000000172 12 1 0.000000062 0.000000043 -0.000000177 13 6 -0.000002113 -0.000001319 0.000003677 14 1 -0.000000123 -0.000000068 0.000000154 15 1 0.000000174 0.000000074 -0.000000088 16 1 -0.000001452 -0.000000462 0.000000830 17 1 -0.000000936 0.000000096 0.000000325 18 1 -0.000000985 0.000000287 0.000000646 19 1 -0.000001489 0.000000891 0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011216 RMS 0.000003095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012184 RMS 0.000002490 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04474 0.00296 0.01084 0.01156 0.01215 Eigenvalues --- 0.01702 0.01804 0.01935 0.01974 0.02089 Eigenvalues --- 0.02468 0.02915 0.04120 0.04434 0.04618 Eigenvalues --- 0.06367 0.08233 0.08503 0.08513 0.08645 Eigenvalues --- 0.09932 0.10204 0.10550 0.10642 0.10761 Eigenvalues --- 0.10818 0.14165 0.14730 0.15018 0.16344 Eigenvalues --- 0.19179 0.25196 0.25941 0.26419 0.26826 Eigenvalues --- 0.26924 0.27354 0.27925 0.28021 0.28138 Eigenvalues --- 0.32220 0.36881 0.37685 0.39522 0.44804 Eigenvalues --- 0.49721 0.53633 0.62645 0.75716 0.76945 Eigenvalues --- 1.05435 Eigenvectors required to have negative eigenvalues: R3 D20 D16 D17 R14 1 -0.78295 -0.20347 0.20219 0.18111 0.17808 D21 D1 D2 R8 D7 1 -0.16836 -0.15413 -0.14155 -0.13832 0.13813 RFO step: Lambda0=4.515093022D-10 Lambda=-2.02540492D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046453 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R2 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R3 3.67301 0.00001 0.00000 0.00011 0.00011 3.67312 R4 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R5 2.62297 0.00000 0.00000 0.00001 0.00001 2.62299 R6 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 2.66845 0.00000 0.00000 0.00000 0.00000 2.66844 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.78071 0.00000 0.00000 0.00000 0.00000 2.78071 R15 2.70169 0.00000 0.00000 0.00001 0.00001 2.70171 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.08763 0.00000 0.00000 0.00005 0.00005 2.08768 A2 1.70034 0.00000 0.00000 -0.00012 -0.00012 1.70022 A3 2.11560 0.00000 0.00000 -0.00001 -0.00001 2.11558 A4 1.58676 0.00001 0.00000 -0.00001 -0.00001 1.58675 A5 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04570 A6 1.66684 0.00000 0.00000 0.00005 0.00005 1.66689 A7 2.09846 0.00000 0.00000 -0.00006 -0.00006 2.09840 A8 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A9 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 A10 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A11 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A12 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A13 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09102 A14 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A15 2.08279 0.00000 0.00000 0.00001 0.00001 2.08280 A16 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A17 2.11993 0.00000 0.00000 -0.00001 -0.00001 2.11992 A18 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A19 2.01236 0.00000 0.00000 0.00002 0.00002 2.01238 A20 2.10577 0.00000 0.00000 0.00000 0.00000 2.10576 A21 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16490 A22 2.08079 0.00001 0.00000 0.00000 0.00000 2.08079 A23 2.24491 0.00000 0.00000 -0.00003 -0.00003 2.24488 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.51198 0.00000 0.00000 0.00006 0.00006 -0.51192 D2 2.78772 0.00000 0.00000 0.00005 0.00005 2.78777 D3 1.15151 0.00001 0.00000 -0.00001 -0.00001 1.15150 D4 -1.83198 0.00000 0.00000 -0.00002 -0.00002 -1.83200 D5 2.91553 0.00000 0.00000 -0.00003 -0.00003 2.91550 D6 -0.06796 0.00000 0.00000 -0.00004 -0.00004 -0.06800 D7 0.53528 0.00000 0.00000 -0.00042 -0.00042 0.53485 D8 -2.58886 0.00000 0.00000 -0.00056 -0.00056 -2.58943 D9 -1.19386 0.00000 0.00000 -0.00029 -0.00029 -1.19415 D10 1.96518 0.00000 0.00000 -0.00043 -0.00043 1.96475 D11 -2.88098 0.00000 0.00000 -0.00034 -0.00034 -2.88131 D12 0.27807 0.00000 0.00000 -0.00048 -0.00048 0.27759 D13 -0.89773 0.00000 0.00000 -0.00038 -0.00038 -0.89811 D14 1.19718 -0.00001 0.00000 -0.00034 -0.00034 1.19684 D15 -3.03611 0.00000 0.00000 -0.00036 -0.00036 -3.03647 D16 0.46901 0.00000 0.00000 0.00017 0.00017 0.46918 D17 -2.80863 0.00000 0.00000 0.00017 0.00017 -2.80846 D18 -3.04719 0.00000 0.00000 -0.00004 -0.00004 -3.04722 D19 -0.04163 0.00000 0.00000 -0.00004 -0.00004 -0.04167 D20 -0.41203 0.00000 0.00000 -0.00053 -0.00053 -0.41256 D21 2.72475 0.00000 0.00000 -0.00062 -0.00062 2.72413 D22 3.09182 0.00000 0.00000 -0.00033 -0.00033 3.09150 D23 -0.05458 0.00000 0.00000 -0.00042 -0.00042 -0.05500 D24 0.00398 0.00000 0.00000 0.00006 0.00006 0.00404 D25 -3.00303 0.00000 0.00000 0.00006 0.00006 -3.00297 D26 2.98909 0.00000 0.00000 0.00006 0.00006 2.98915 D27 -0.01792 0.00000 0.00000 0.00007 0.00007 -0.01785 D28 -0.07395 0.00000 0.00000 0.00063 0.00063 -0.07332 D29 3.04953 0.00000 0.00000 0.00077 0.00077 3.05030 D30 3.07256 0.00000 0.00000 0.00072 0.00072 3.07328 D31 -0.08715 0.00000 0.00000 0.00087 0.00087 -0.08629 D32 -3.13585 0.00000 0.00000 0.00010 0.00010 -3.13576 D33 -0.00755 0.00000 0.00000 0.00010 0.00010 -0.00745 D34 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D35 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D36 -0.02727 0.00000 0.00000 0.00012 0.00012 -0.02715 D37 3.11121 0.00000 0.00000 0.00011 0.00011 3.11132 D38 3.13336 0.00000 0.00000 -0.00003 -0.00003 3.13333 D39 -0.01134 0.00000 0.00000 -0.00004 -0.00004 -0.01138 D40 1.85555 0.00000 0.00000 0.00032 0.00032 1.85587 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-9.901273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9437 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,4) 1.388 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4778 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4121 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,18) 1.092 -DE/DX = 0.0 ! ! R11 R(5,6) 1.488 -DE/DX = 0.0 ! ! R12 R(5,13) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.3399 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4715 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4297 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0808 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0812 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0793 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0793 -DE/DX = 0.0 ! ! A1 A(3,1,6) 119.6122 -DE/DX = 0.0 ! ! A2 A(3,1,7) 97.4224 -DE/DX = 0.0 ! ! A3 A(3,1,16) 121.2149 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.9147 -DE/DX = 0.0 ! ! A5 A(6,1,16) 117.2106 -DE/DX = 0.0 ! ! A6 A(7,1,16) 95.503 -DE/DX = 0.0 ! ! A7 A(4,2,5) 120.2329 -DE/DX = 0.0 ! ! A8 A(4,2,19) 119.9028 -DE/DX = 0.0 ! ! A9 A(5,2,19) 116.488 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.0588 -DE/DX = 0.0 ! ! A11 A(1,3,17) 121.1519 -DE/DX = 0.0 ! ! A12 A(4,3,17) 120.1631 -DE/DX = 0.0 ! ! A13 A(2,4,3) 119.8074 -DE/DX = 0.0 ! ! A14 A(2,4,18) 120.4021 -DE/DX = 0.0 ! ! A15 A(3,4,18) 119.3351 -DE/DX = 0.0 ! ! A16 A(2,5,6) 115.2057 -DE/DX = 0.0 ! ! A17 A(2,5,13) 121.4628 -DE/DX = 0.0 ! ! A18 A(6,5,13) 123.3309 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.2997 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.6517 -DE/DX = 0.0 ! ! A21 A(5,6,10) 124.0404 -DE/DX = 0.0 ! ! A22 A(1,7,8) 119.2202 -DE/DX = 0.0 ! ! A23 A(7,8,9) 128.6237 -DE/DX = 0.0 ! ! A24 A(6,10,11) 123.4458 -DE/DX = 0.0 ! ! A25 A(6,10,12) 123.5168 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.0372 -DE/DX = 0.0 ! ! A27 A(5,13,14) 123.6746 -DE/DX = 0.0 ! ! A28 A(5,13,15) 123.4102 -DE/DX = 0.0 ! ! A29 A(14,13,15) 112.9114 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -29.3344 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 159.7243 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 65.9765 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -104.9648 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 167.0473 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -3.894 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 30.6692 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -148.3309 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -68.4034 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 112.5966 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -165.0677 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) 15.9322 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -51.436 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 68.5935 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) -173.9564 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 26.872 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -160.9226 -DE/DX = 0.0 ! ! D18 D(19,2,4,3) -174.5909 -DE/DX = 0.0 ! ! D19 D(19,2,4,18) -2.3855 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -23.6075 -DE/DX = 0.0 ! ! D21 D(4,2,5,13) 156.1168 -DE/DX = 0.0 ! ! D22 D(19,2,5,6) 177.1485 -DE/DX = 0.0 ! ! D23 D(19,2,5,13) -3.1273 -DE/DX = 0.0 ! ! D24 D(1,3,4,2) 0.2279 -DE/DX = 0.0 ! ! D25 D(1,3,4,18) -172.0609 -DE/DX = 0.0 ! ! D26 D(17,3,4,2) 171.2622 -DE/DX = 0.0 ! ! D27 D(17,3,4,18) -1.0266 -DE/DX = 0.0 ! ! D28 D(2,5,6,1) -4.2368 -DE/DX = 0.0 ! ! D29 D(2,5,6,10) 174.7251 -DE/DX = 0.0 ! ! D30 D(13,5,6,1) 176.0447 -DE/DX = 0.0 ! ! D31 D(13,5,6,10) -4.9934 -DE/DX = 0.0 ! ! D32 D(2,5,13,14) -179.6711 -DE/DX = 0.0 ! ! D33 D(2,5,13,15) -0.4326 -DE/DX = 0.0 ! ! D34 D(6,5,13,14) 0.0303 -DE/DX = 0.0 ! ! D35 D(6,5,13,15) 179.2687 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) -1.5625 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) 178.2591 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 179.5284 -DE/DX = 0.0 ! ! D39 D(5,6,10,12) -0.6499 -DE/DX = 0.0 ! ! D40 D(1,7,8,9) 106.315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705292 -1.547759 0.024132 2 6 0 0.231669 0.790189 1.141069 3 6 0 0.106703 -1.629208 1.147528 4 6 0 0.583718 -0.425483 1.710979 5 6 0 -1.031207 0.919380 0.384470 6 6 0 -1.567520 -0.350831 -0.174974 7 8 0 0.626196 -0.830251 -1.196602 8 16 0 1.396721 0.359240 -0.800769 9 8 0 2.763956 0.441186 -0.390983 10 6 0 -2.747489 -0.455484 -0.801046 11 1 0 -3.124542 -1.382015 -1.210395 12 1 0 -3.421976 0.376870 -0.946622 13 6 0 -1.636780 2.106344 0.230394 14 1 0 -2.561336 2.240811 -0.309979 15 1 0 -1.254912 3.026626 0.645261 16 1 0 -0.931697 -2.431313 -0.575473 17 1 0 0.488036 -2.583578 1.496730 18 1 0 1.325705 -0.466467 2.511084 19 1 0 0.669238 1.715878 1.519830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755258 0.000000 3 C 1.388521 2.422630 0.000000 4 C 2.401355 1.388018 1.412081 0.000000 5 C 2.514525 1.477833 2.893509 2.485209 0.000000 6 C 1.488528 2.504193 2.487224 2.861856 1.487967 7 O 1.943675 2.871617 2.530445 2.935928 2.882356 8 S 2.955599 2.305168 3.068213 2.754205 2.759235 9 O 4.020436 2.980178 3.703315 3.150048 3.902980 10 C 2.458567 3.768143 3.649792 4.172303 2.498264 11 H 2.721085 4.638105 4.007725 4.816698 3.496007 12 H 3.467987 4.228287 4.567427 4.873623 2.789606 13 C 3.776597 2.460223 4.223176 3.678708 1.341396 14 H 4.231997 3.465649 4.921363 4.591814 2.137694 15 H 4.648965 2.730824 4.876787 4.053809 2.135074 16 H 1.091537 3.831189 2.165729 3.398191 3.486908 17 H 2.159976 3.402135 1.085440 2.170814 3.976925 18 H 3.388078 2.157091 2.167306 1.091968 3.463827 19 H 3.844187 1.091708 3.412426 2.151575 2.194303 6 7 8 9 10 6 C 0.000000 7 O 2.466973 0.000000 8 S 3.111679 1.471490 0.000000 9 O 4.408587 2.614496 1.429675 0.000000 10 C 1.339868 3.417407 4.223536 5.598946 0.000000 11 H 2.135358 3.791131 4.862261 6.218514 1.080831 12 H 2.136351 4.231705 4.820936 6.211169 1.081175 13 C 2.491351 3.972527 3.649355 4.746086 2.976661 14 H 2.778940 4.514187 4.409921 5.621739 2.746964 15 H 3.489660 4.669746 4.029529 4.889745 4.055204 16 H 2.212029 2.318670 3.641356 4.684350 2.692932 17 H 3.464833 3.216720 3.842446 4.229950 4.503019 18 H 3.949561 3.790593 3.413973 3.363688 5.249880 19 H 3.485217 3.723389 2.784758 3.108680 4.666402 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 4.056842 2.750159 0.000000 14 H 3.775291 2.149487 1.079300 0.000000 15 H 5.135668 3.775111 1.079285 1.799091 0.000000 16 H 2.512513 3.771622 4.662284 4.955295 5.602120 17 H 4.671510 5.479272 5.302247 5.986452 5.936098 18 H 5.873018 5.933585 4.538417 5.513333 4.726794 19 H 5.607481 4.961287 2.670736 3.749716 2.487024 16 17 18 19 16 H 0.000000 17 H 2.516516 0.000000 18 H 4.299223 2.492542 0.000000 19 H 4.914517 4.303335 2.485189 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 -0.679922 -1.553989 0.051814 2 6 0 0.205165 0.821076 1.132154 3 6 0 0.121268 -1.599525 1.184956 4 6 0 0.571699 -0.377010 1.729512 5 6 0 -1.051552 0.913740 0.360101 6 6 0 -1.560183 -0.376181 -0.179754 7 8 0 0.652174 -0.837641 -1.168939 8 16 0 1.398093 0.372424 -0.788636 9 8 0 2.759273 0.485853 -0.366386 10 6 0 -2.731434 -0.513309 -0.815847 11 1 0 -3.088284 -1.453998 -1.210760 12 1 0 -3.418370 0.304323 -0.984772 13 6 0 -1.675523 2.086881 0.176410 14 1 0 -2.596393 2.194858 -0.376064 15 1 0 -1.313812 3.021514 0.577013 16 1 0 -0.884848 -2.452837 -0.532592 17 1 0 0.515002 -2.540201 1.556819 18 1 0 1.305668 -0.389607 2.537920 19 1 0 0.622861 1.761368 1.497130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589669 0.9422577 0.8589697 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58615 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.08923 -0.31019 -0.14165 0.10939 0.37105 2 1PX 0.02674 -0.01370 0.03191 0.12448 -0.05115 3 1PY 0.03925 -0.09041 -0.02802 -0.04179 0.01023 4 1PZ 0.01724 -0.04577 -0.04846 0.11692 -0.00382 5 2 C 1S 0.14398 -0.26340 -0.17427 0.14102 -0.34811 6 1PX 0.01456 0.06247 0.03113 0.09304 0.05645 7 1PY -0.04758 0.08559 0.03552 -0.13511 -0.03348 8 1PZ -0.03500 0.02222 -0.00336 0.08523 0.01381 9 3 C 1S 0.10120 -0.27312 -0.14408 0.35314 0.16284 10 1PX 0.00171 0.03621 0.02181 0.02675 -0.07561 11 1PY 0.04799 -0.09260 -0.04757 0.08847 -0.04909 12 1PZ -0.02351 0.05753 0.00836 0.00743 -0.09758 13 4 C 1S 0.13044 -0.26545 -0.16752 0.38708 -0.13414 14 1PX -0.01132 0.06619 0.03452 -0.02425 0.00239 15 1PY 0.01383 0.00087 -0.01112 -0.04450 -0.13034 16 1PZ -0.05632 0.08341 0.03588 -0.05448 0.00735 17 5 C 1S 0.09588 -0.31215 -0.20570 -0.29262 -0.33513 18 1PX 0.03571 -0.02281 0.00694 0.14009 -0.05910 19 1PY -0.02633 0.06634 0.01801 -0.06318 -0.17924 20 1PZ 0.00352 -0.00076 -0.00964 0.08623 -0.06572 21 6 C 1S 0.07715 -0.33120 -0.20283 -0.31853 0.28883 22 1PX 0.03658 -0.05968 0.00518 0.13757 -0.07041 23 1PY 0.00482 -0.00396 -0.01199 -0.09007 -0.19266 24 1PZ 0.01453 -0.03318 -0.02215 0.06760 -0.07203 25 7 O 1S 0.38057 -0.21648 0.61725 -0.07578 0.03561 26 1PX 0.12136 0.03934 0.10602 -0.01916 -0.03748 27 1PY 0.16568 -0.03561 0.17017 -0.03689 -0.03340 28 1PZ 0.08667 -0.05820 0.03311 0.02400 0.02379 29 8 S 1S 0.60943 0.10612 0.10006 -0.04457 -0.02019 30 1PX 0.12713 0.26913 -0.26943 -0.00178 0.05261 31 1PY -0.16406 0.07762 -0.24140 0.01681 -0.02021 32 1PZ 0.06204 0.02630 -0.14702 0.04498 -0.02515 33 1D 0 -0.04555 -0.01299 -0.01204 0.00823 -0.00666 34 1D+1 0.04301 0.02580 -0.00201 -0.00745 0.00662 35 1D-1 0.02216 -0.00055 0.02339 -0.00653 -0.00421 36 1D+2 0.03785 0.04198 -0.05620 -0.00153 0.00711 37 1D-2 0.05136 -0.00484 0.04217 -0.00733 0.00320 38 9 O 1S 0.46275 0.40690 -0.38580 -0.02775 0.07627 39 1PX -0.25084 -0.14054 0.09899 0.01003 -0.00909 40 1PY -0.04836 -0.00699 -0.02100 0.00247 -0.00683 41 1PZ -0.07115 -0.05443 0.01864 0.01521 -0.01370 42 10 C 1S 0.01831 -0.14984 -0.12295 -0.34714 0.30614 43 1PX 0.01550 -0.07825 -0.04873 -0.08867 0.09075 44 1PY 0.00214 -0.00968 -0.00981 -0.04352 -0.04507 45 1PZ 0.00750 -0.04279 -0.03229 -0.05180 0.03906 46 11 H 1S 0.00530 -0.04992 -0.04147 -0.11959 0.14043 47 12 H 1S 0.00557 -0.05134 -0.04643 -0.15119 0.08970 48 13 C 1S 0.02724 -0.13588 -0.11831 -0.31363 -0.33666 49 1PX 0.01405 -0.03611 -0.02336 -0.02105 -0.08529 50 1PY -0.01846 0.07562 0.05403 0.10388 0.07293 51 1PZ 0.00298 -0.00848 -0.00912 0.00720 -0.03919 52 14 H 1S 0.00721 -0.04804 -0.04421 -0.14007 -0.10423 53 15 H 1S 0.00968 -0.04319 -0.04041 -0.10480 -0.14792 54 16 H 1S 0.02157 -0.09745 -0.04476 0.02229 0.17204 55 17 H 1S 0.02615 -0.07595 -0.04271 0.13015 0.06582 56 18 H 1S 0.03842 -0.07347 -0.05427 0.14774 -0.05685 57 19 H 1S 0.04677 -0.07389 -0.06399 0.03666 -0.16198 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 1 1 C 1S -0.33720 -0.19081 0.25699 0.01061 0.12450 2 1PX -0.09980 0.10035 -0.00882 0.02733 -0.19029 3 1PY 0.07618 -0.08597 -0.18241 -0.07824 0.11432 4 1PZ -0.08844 0.09581 -0.09880 0.12708 -0.14069 5 2 C 1S 0.27439 -0.24973 0.27639 0.03124 -0.13711 6 1PX 0.11081 0.08291 0.11754 0.00702 0.19284 7 1PY -0.09746 -0.06296 0.14256 0.07572 -0.14531 8 1PZ 0.10491 0.08876 0.10152 -0.12668 0.12186 9 3 C 1S -0.25402 0.31616 -0.10318 0.12718 -0.23288 10 1PX 0.10199 0.13683 -0.08781 -0.03483 -0.00723 11 1PY 0.12099 0.02027 -0.09776 -0.09380 0.15078 12 1PZ 0.15146 0.15804 -0.14995 -0.04471 0.01548 13 4 C 1S 0.29101 0.27478 -0.05393 -0.15730 0.20192 14 1PX 0.03890 0.05560 0.02954 -0.02268 0.10863 15 1PY 0.18125 -0.22794 0.22439 -0.04576 0.08960 16 1PZ 0.02168 0.06772 -0.00037 -0.07961 0.08446 17 5 C 1S -0.13668 -0.13256 -0.22260 -0.01156 -0.20530 18 1PX 0.08537 -0.19015 0.12513 0.08296 -0.15197 19 1PY -0.14362 0.18834 0.25544 0.04215 -0.01507 20 1PZ 0.03767 -0.06498 0.12054 0.01204 -0.10755 21 6 C 1S 0.11433 -0.15251 -0.23520 -0.09447 0.19070 22 1PX -0.19117 -0.21739 -0.07354 -0.05185 0.08653 23 1PY 0.01457 0.05189 -0.27489 -0.00485 -0.16359 24 1PZ -0.09936 -0.09074 -0.11073 -0.01134 -0.00724 25 7 O 1S -0.03821 0.04947 0.10109 -0.46682 -0.17060 26 1PX 0.03853 0.07468 -0.06049 0.15660 0.00899 27 1PY 0.04802 0.00622 -0.09046 0.24135 0.09263 28 1PZ -0.03249 -0.03577 0.01845 0.06544 0.03349 29 8 S 1S 0.03619 -0.02962 -0.05050 0.48303 0.18344 30 1PX -0.03570 0.03714 0.00155 -0.07594 -0.00603 31 1PY 0.00522 -0.05080 0.02047 0.04412 0.00634 32 1PZ 0.02390 -0.05021 0.04851 0.00856 -0.00185 33 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00292 34 1D+1 -0.00346 0.00693 -0.00344 -0.00859 0.00190 35 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00406 36 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 37 1D-2 -0.00056 0.00460 -0.00454 -0.00295 0.00176 38 9 O 1S -0.07644 0.00479 0.03297 -0.46371 -0.18800 39 1PX -0.00414 0.01109 0.01151 -0.22391 -0.10928 40 1PY 0.00239 -0.01337 0.00988 -0.00793 -0.01125 41 1PZ 0.01257 -0.01125 0.02396 -0.05708 -0.02906 42 10 C 1S 0.36805 0.26024 0.17631 0.10777 -0.22131 43 1PX 0.01916 -0.08249 -0.11028 -0.07726 0.20036 44 1PY 0.00186 0.04000 -0.12425 -0.01262 -0.03580 45 1PZ 0.01033 -0.03096 -0.08885 -0.03639 0.08830 46 11 H 1S 0.16220 0.12231 0.18649 0.08055 -0.14872 47 12 H 1S 0.15701 0.17641 0.08391 0.07622 -0.19596 48 13 C 1S -0.31824 0.32236 0.18887 -0.03285 0.23911 49 1PX -0.02456 -0.07420 0.01273 0.03140 -0.14355 50 1PY 0.02427 0.04534 0.17894 0.01051 0.16603 51 1PZ -0.00797 -0.03196 0.03875 0.00532 -0.06514 52 14 H 1S -0.12578 0.20264 0.08857 -0.02819 0.20767 53 15 H 1S -0.14101 0.15070 0.19036 -0.00356 0.15955 54 16 H 1S -0.14889 -0.08233 0.24117 -0.00360 0.06488 55 17 H 1S -0.12286 0.19090 -0.04570 0.08856 -0.18387 56 18 H 1S 0.15102 0.17471 -0.01380 -0.11610 0.17399 57 19 H 1S 0.11842 -0.10622 0.24489 0.03027 -0.06848 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58615 -0.54765 1 1 C 1S -0.01959 0.09436 -0.12916 -0.10224 0.04280 2 1PX 0.13306 0.20466 0.04235 0.13315 -0.05141 3 1PY 0.20425 -0.23611 0.06783 0.13875 0.00172 4 1PZ 0.13789 -0.01763 0.23086 -0.21433 0.02412 5 2 C 1S -0.02103 0.01741 0.19872 -0.00572 -0.02201 6 1PX -0.04032 0.23059 0.13744 0.13716 0.08583 7 1PY -0.28376 -0.08720 0.15094 0.12948 0.05499 8 1PZ -0.06907 0.11478 0.11267 -0.24789 -0.05021 9 3 C 1S -0.05227 -0.06475 0.17636 0.04305 -0.02840 10 1PX -0.12410 -0.04538 -0.05950 0.27175 0.00259 11 1PY 0.30028 -0.15653 -0.19128 -0.01499 -0.09591 12 1PZ -0.18069 -0.22300 -0.01455 0.05143 -0.02336 13 4 C 1S -0.03603 0.01106 -0.17088 -0.06889 -0.00834 14 1PX -0.21681 0.13301 -0.10668 0.15176 0.15636 15 1PY 0.05283 0.25654 0.10094 -0.18440 0.02352 16 1PZ -0.29295 0.01536 -0.11490 -0.09976 0.09046 17 5 C 1S -0.09973 0.02651 -0.20375 -0.05306 0.00961 18 1PX 0.05170 -0.22609 0.00318 0.13471 0.01230 19 1PY -0.13610 -0.09859 -0.15474 -0.00307 0.00277 20 1PZ 0.01235 -0.17708 0.01707 -0.14155 -0.10047 21 6 C 1S -0.10337 -0.07010 0.18680 0.05021 -0.00997 22 1PX 0.12878 -0.01787 -0.19224 0.06203 0.10207 23 1PY 0.02642 0.31612 0.04870 0.01722 -0.00401 24 1PZ 0.08539 0.01149 -0.01119 -0.18024 0.00373 25 7 O 1S -0.02231 0.02091 0.01650 0.08213 -0.25925 26 1PX -0.04840 -0.04902 0.10813 -0.35955 0.10674 27 1PY 0.00065 -0.11733 0.04664 -0.12877 0.44927 28 1PZ 0.12384 0.10718 -0.06744 0.28523 0.21411 29 8 S 1S -0.04480 0.02699 -0.06441 0.04701 -0.02769 30 1PX -0.04501 0.01625 -0.01297 -0.13916 -0.32974 31 1PY -0.02542 0.01386 -0.03455 0.16435 -0.18635 32 1PZ 0.08926 0.11888 -0.03207 0.37504 0.03901 33 1D 0 -0.00050 0.00583 0.00423 0.01046 0.00127 34 1D+1 -0.00697 -0.00235 0.00041 0.00455 -0.00194 35 1D-1 -0.01287 -0.01433 0.01520 -0.03005 0.01072 36 1D+2 0.00106 0.00136 -0.01900 0.02434 -0.05890 37 1D-2 0.00369 -0.00881 0.00337 0.00577 0.03263 38 9 O 1S 0.05702 -0.07692 0.07420 -0.02904 0.33212 39 1PX 0.03922 -0.09285 0.09428 -0.14351 0.45354 40 1PY -0.01053 -0.00734 -0.00027 0.10501 -0.06882 41 1PZ 0.05968 0.04831 0.02178 0.25018 0.28075 42 10 C 1S 0.08662 -0.01807 -0.04836 0.00247 -0.00423 43 1PX -0.24753 -0.10978 0.25770 0.10792 -0.06979 44 1PY 0.03877 0.31724 0.16791 0.01332 -0.04042 45 1PZ -0.11385 -0.00912 0.20689 -0.04915 -0.07071 46 11 H 1S 0.09856 -0.15612 -0.23364 -0.02064 0.05790 47 12 H 1S 0.18334 0.20053 -0.06790 -0.03360 0.01850 48 13 C 1S 0.09137 -0.04696 0.03380 0.00578 0.00102 49 1PX -0.17079 -0.19037 -0.18145 0.03852 -0.00426 50 1PY 0.19119 -0.22803 0.26163 0.11667 -0.03630 51 1PZ -0.06955 -0.16659 -0.04601 -0.06553 -0.06933 52 14 H 1S 0.18203 0.12978 0.15282 0.01103 0.02435 53 15 H 1S 0.09574 -0.22953 0.12337 0.06471 -0.03890 54 16 H 1S -0.18364 0.15509 -0.20157 -0.06623 0.01282 55 17 H 1S -0.25814 -0.00518 0.17961 0.10806 0.03720 56 18 H 1S -0.25733 0.07075 -0.19340 -0.01377 0.12118 57 19 H 1S -0.18853 0.03468 0.24717 0.05835 0.03002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.02773 0.05371 -0.02183 0.08922 -0.05842 2 1PX -0.11917 0.07951 0.02056 0.07226 0.14870 3 1PY 0.04986 0.35187 -0.11341 -0.08456 0.02880 4 1PZ -0.06477 0.27632 -0.00872 -0.00076 0.21469 5 2 C 1S 0.03438 -0.06151 0.02834 -0.07225 -0.08708 6 1PX -0.07726 0.21611 0.10956 -0.07333 0.03740 7 1PY 0.09734 0.37059 -0.15739 0.03648 -0.28056 8 1PZ -0.03836 0.14311 0.00384 -0.05825 0.05368 9 3 C 1S -0.00160 0.04565 0.04403 -0.04625 -0.00806 10 1PX 0.01797 -0.18594 -0.02087 -0.06421 -0.13073 11 1PY -0.16167 0.19016 0.10853 0.18236 -0.31285 12 1PZ 0.14997 -0.16329 -0.00451 -0.10055 -0.19584 13 4 C 1S -0.01963 -0.02956 0.03577 0.06213 0.00076 14 1PX 0.05708 0.10373 -0.16392 0.04338 0.13689 15 1PY -0.02892 -0.10255 0.04128 -0.09812 0.33598 16 1PZ 0.18672 0.13950 -0.23090 0.07236 0.11199 17 5 C 1S 0.01058 -0.04802 -0.03309 -0.04109 0.04613 18 1PX 0.12786 -0.17904 -0.06567 0.10293 -0.08192 19 1PY -0.27214 0.16252 0.21251 0.05919 -0.08443 20 1PZ -0.01773 -0.09137 -0.10241 0.04521 -0.01967 21 6 C 1S 0.02459 0.02869 -0.07791 -0.00656 0.04390 22 1PX 0.28665 0.10846 -0.15789 -0.12199 -0.02605 23 1PY 0.06477 -0.10049 -0.03841 0.05880 0.11777 24 1PZ 0.11757 0.08682 -0.18286 -0.08064 0.07507 25 7 O 1S 0.06339 0.05266 0.02832 -0.03299 0.05507 26 1PX -0.22419 -0.07839 -0.23818 -0.07252 -0.09794 27 1PY 0.13624 0.00707 0.23941 0.11111 0.02661 28 1PZ -0.27223 -0.00766 -0.20836 0.00311 -0.00485 29 8 S 1S 0.08384 0.00290 0.10264 0.04558 0.01756 30 1PX -0.05191 0.02265 -0.18402 -0.07621 -0.04462 31 1PY 0.26145 0.09173 0.29535 0.06971 0.12609 32 1PZ -0.22055 -0.02565 -0.15072 -0.07970 0.05272 33 1D 0 -0.00454 -0.00825 0.00588 -0.00752 0.00093 34 1D+1 0.00506 0.01034 0.00532 -0.00595 0.02162 35 1D-1 0.02485 0.00605 0.03024 0.00419 0.00905 36 1D+2 0.04148 0.01010 0.01770 0.00297 0.00734 37 1D-2 0.03847 0.02300 0.06935 0.02542 0.04154 38 9 O 1S 0.02699 -0.03041 0.11465 0.05555 -0.00255 39 1PX 0.02058 -0.06204 0.13241 0.08942 -0.07648 40 1PY 0.26629 0.11191 0.40063 0.11207 0.21141 41 1PZ -0.18346 -0.03842 -0.05242 -0.04761 0.08965 42 10 C 1S -0.00955 0.01145 -0.00635 0.03470 0.03102 43 1PX -0.26280 -0.11216 0.19417 0.02297 0.02237 44 1PY 0.07604 -0.02644 -0.07440 0.50501 -0.22509 45 1PZ -0.14332 -0.03220 0.02686 0.10765 0.00587 46 11 H 1S 0.05186 0.04932 -0.01123 -0.33563 0.15500 47 12 H 1S 0.18065 0.04707 -0.13355 0.25351 -0.13951 48 13 C 1S -0.00806 -0.01149 0.02049 -0.03594 0.02599 49 1PX -0.20053 0.08099 0.00449 0.29582 0.23045 50 1PY 0.20172 -0.20183 -0.24702 0.21299 0.16043 51 1PZ -0.11692 0.00761 -0.10506 0.20612 0.20230 52 14 H 1S 0.18196 -0.07462 0.01981 -0.23975 -0.20805 53 15 H 1S 0.04624 -0.10217 -0.17294 0.23804 0.22665 54 16 H 1S 0.02997 -0.30703 0.05827 0.08039 -0.16101 55 17 H 1S 0.13710 -0.17911 -0.05140 -0.18172 0.11095 56 18 H 1S 0.11860 0.11294 -0.19445 0.09805 0.13399 57 19 H 1S 0.05111 0.28629 -0.05493 -0.04183 -0.19692 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 C 1S 0.01863 0.00835 -0.01039 -0.01932 0.02809 2 1PX -0.22912 -0.22364 0.09511 0.02485 -0.14668 3 1PY -0.07403 0.19447 0.17712 -0.14006 0.15667 4 1PZ 0.09939 -0.14901 -0.05810 -0.18038 0.01839 5 2 C 1S -0.02547 -0.01043 0.01143 -0.02926 0.02883 6 1PX -0.11645 0.19268 -0.28609 0.12647 0.08769 7 1PY 0.00877 -0.15060 -0.05506 0.13166 -0.13085 8 1PZ -0.01434 0.23214 0.11830 0.18663 -0.19444 9 3 C 1S -0.01662 0.03310 -0.01371 -0.00811 -0.02315 10 1PX -0.16438 0.11103 0.03297 0.17018 0.08432 11 1PY 0.01768 -0.17176 -0.15083 0.14041 -0.12213 12 1PZ 0.17254 0.23346 -0.01203 0.07396 -0.00270 13 4 C 1S 0.00338 -0.02445 -0.01579 -0.00668 -0.00553 14 1PX -0.09073 -0.17838 -0.05506 -0.09675 0.15379 15 1PY -0.05921 0.15379 0.09914 -0.12714 0.08293 16 1PZ 0.11442 -0.17837 0.17001 -0.11686 -0.10184 17 5 C 1S -0.00340 -0.06101 -0.02320 0.01053 -0.01264 18 1PX -0.05310 -0.22168 -0.00795 -0.30749 0.14566 19 1PY 0.01707 0.13868 0.11364 -0.20496 0.14878 20 1PZ 0.22579 -0.05552 0.34611 0.08100 -0.10370 21 6 C 1S -0.03144 0.05275 -0.03855 0.04120 0.02722 22 1PX -0.14686 0.22132 -0.10159 -0.00969 0.06743 23 1PY -0.13924 -0.14699 -0.21136 0.20105 -0.22943 24 1PZ 0.24735 0.04113 -0.00727 0.22762 0.02710 25 7 O 1S 0.07924 -0.01225 -0.03832 -0.03218 0.02407 26 1PX 0.06048 -0.14719 -0.23929 0.16594 0.50335 27 1PY 0.03350 0.10885 0.10345 -0.03853 -0.31770 28 1PZ -0.09657 -0.05544 0.49366 0.32711 0.10526 29 8 S 1S -0.00035 -0.02422 -0.00771 0.01851 0.01461 30 1PX -0.08391 0.00688 -0.01353 -0.00768 0.05709 31 1PY 0.08756 -0.05938 -0.01146 0.02800 0.05107 32 1PZ 0.26143 0.01912 -0.00828 -0.01228 0.00149 33 1D 0 0.03526 0.00566 -0.07844 -0.03916 0.00203 34 1D+1 0.09489 0.03201 -0.03700 -0.04214 -0.08298 35 1D-1 0.04233 -0.00486 -0.04458 -0.00110 0.01811 36 1D+2 -0.03772 0.03642 0.04199 -0.06028 -0.12033 37 1D-2 0.04581 -0.01074 0.07411 0.08351 0.02513 38 9 O 1S -0.00620 -0.01333 -0.00306 0.01764 0.00451 39 1PX -0.22306 -0.06784 0.02117 0.10197 0.15623 40 1PY 0.23729 -0.17102 0.08941 0.37016 0.41956 41 1PZ 0.57826 0.05429 -0.28829 -0.11458 -0.10668 42 10 C 1S -0.01282 -0.03018 0.01871 -0.02455 -0.00804 43 1PX -0.11698 -0.18515 0.03976 -0.12659 -0.06969 44 1PY 0.06038 0.20057 0.07723 -0.14525 0.12025 45 1PZ 0.20564 -0.08139 0.10991 0.05891 0.03024 46 11 H 1S -0.07591 -0.08549 -0.09451 0.11535 -0.08890 47 12 H 1S 0.06684 0.19853 0.03576 -0.05662 0.10905 48 13 C 1S -0.00365 0.03443 0.00685 -0.01290 0.02260 49 1PX -0.14870 0.21691 -0.21812 -0.02441 0.09514 50 1PY -0.07692 -0.10019 -0.14754 0.07615 -0.06303 51 1PZ 0.07534 0.16213 0.10326 0.25384 -0.14592 52 14 H 1S 0.06513 -0.18838 0.10561 -0.09912 0.01208 53 15 H 1S -0.07188 0.05597 -0.13207 0.12518 -0.05567 54 16 H 1S 0.04745 -0.03010 -0.12581 0.17314 -0.08579 55 17 H 1S -0.02166 0.23312 0.10530 -0.03251 0.09921 56 18 H 1S 0.02487 -0.22902 0.06583 -0.13671 0.01957 57 19 H 1S -0.04347 0.01116 -0.09535 0.17336 -0.10477 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 -0.03286 1 1 C 1S 0.00237 0.04390 -0.01612 0.02653 0.04210 2 1PX 0.00504 0.15040 0.01301 0.25361 0.33076 3 1PY 0.03032 0.12682 0.02730 0.12255 0.14075 4 1PZ -0.01560 -0.10196 0.00937 -0.20619 -0.26728 5 2 C 1S 0.02334 -0.00224 -0.02826 -0.04656 0.04388 6 1PX 0.17709 -0.09609 0.01034 -0.27327 0.19393 7 1PY -0.03507 0.01727 -0.01062 0.03971 -0.02793 8 1PZ -0.27037 0.05418 0.02430 0.37130 -0.25902 9 3 C 1S -0.02718 0.00626 0.00963 -0.00444 0.01204 10 1PX 0.23857 0.28982 -0.20255 0.32538 -0.11298 11 1PY -0.00412 0.00773 -0.01923 0.01181 -0.02113 12 1PZ -0.16378 -0.26977 0.15333 -0.21626 0.06017 13 4 C 1S -0.01935 -0.02058 -0.00223 0.00709 0.00272 14 1PX 0.33605 0.17889 -0.17547 -0.15416 -0.28713 15 1PY -0.03370 -0.00326 0.00944 0.04796 0.03635 16 1PZ -0.24002 -0.11575 0.16470 0.09642 0.26216 17 5 C 1S 0.00407 0.00438 -0.02515 -0.00842 -0.02710 18 1PX -0.07662 -0.12531 -0.10438 0.09859 0.09495 19 1PY 0.00228 -0.02158 -0.01020 0.03427 0.05028 20 1PZ 0.16244 0.32165 0.07682 -0.12499 -0.19327 21 6 C 1S -0.00202 0.02546 -0.00484 0.02124 -0.00278 22 1PX -0.18939 0.16606 0.02850 -0.04828 0.10954 23 1PY -0.12489 -0.01961 0.02632 -0.04658 0.03825 24 1PZ 0.36830 -0.25694 -0.06799 0.12517 -0.21106 25 7 O 1S 0.01296 -0.05354 0.00988 -0.06417 -0.07076 26 1PX -0.18041 0.18593 -0.04167 0.02260 0.10810 27 1PY -0.02080 0.02035 -0.44178 -0.07630 0.03112 28 1PZ -0.21399 -0.27383 0.01984 -0.05906 -0.16516 29 8 S 1S 0.09158 0.02313 0.45268 0.16266 -0.06647 30 1PX -0.06936 0.03844 -0.16469 0.00612 0.00283 31 1PY 0.06648 -0.02235 0.25303 0.04411 -0.15603 32 1PZ -0.03854 -0.11478 -0.01599 -0.21841 0.01963 33 1D 0 0.04436 0.04613 0.10744 0.04854 0.00940 34 1D+1 -0.04267 0.05037 -0.13109 0.03342 0.00948 35 1D-1 -0.01989 0.04048 -0.08896 -0.01629 0.05595 36 1D+2 0.02736 -0.04759 -0.10970 -0.05416 0.01743 37 1D-2 -0.08843 -0.00017 -0.20617 -0.04702 0.01079 38 9 O 1S 0.02411 0.00190 0.02341 0.00366 0.00989 39 1PX 0.15875 -0.03183 0.41061 0.03003 -0.03782 40 1PY -0.23914 0.10394 -0.19585 -0.00223 0.06868 41 1PZ -0.11808 0.24500 0.10661 0.28584 -0.02921 42 10 C 1S -0.00117 0.00305 0.00010 0.00839 0.01467 43 1PX -0.18987 0.16169 0.05445 -0.12987 -0.17657 44 1PY -0.06750 0.08604 0.01608 -0.06057 -0.08581 45 1PZ 0.36787 -0.31579 -0.10694 0.27317 0.38527 46 11 H 1S -0.01321 -0.01355 0.00615 -0.00083 -0.00038 47 12 H 1S 0.01181 0.01776 -0.00634 0.00032 -0.00509 48 13 C 1S 0.00981 -0.00375 0.00221 -0.00383 0.01028 49 1PX -0.08814 -0.23723 -0.07740 0.18782 -0.18778 50 1PY -0.05148 -0.07333 -0.03034 0.05876 -0.06923 51 1PZ 0.14008 0.33383 0.15341 -0.32723 0.31610 52 14 H 1S 0.00537 0.02335 -0.01418 0.00996 -0.00754 53 15 H 1S -0.01430 -0.02062 0.00722 -0.01021 0.00152 54 16 H 1S -0.01309 -0.04763 -0.03211 -0.01844 -0.00633 55 17 H 1S 0.01007 0.00811 0.00533 0.03238 0.01934 56 18 H 1S 0.03065 0.01872 0.00492 -0.03291 0.01410 57 19 H 1S -0.03301 -0.00624 -0.01175 0.02068 -0.01246 31 32 33 34 35 V V V V V Eigenvalues -- -0.01503 0.01497 0.02436 0.04755 0.07910 1 1 C 1S 0.00149 -0.01556 0.03790 0.03070 -0.03302 2 1PX -0.01204 -0.15005 0.23537 0.20200 -0.24015 3 1PY -0.01288 -0.08353 0.09687 0.10282 -0.11875 4 1PZ 0.02182 0.13745 -0.17671 -0.19135 0.18574 5 2 C 1S -0.03993 -0.01202 0.06712 -0.00411 0.06528 6 1PX -0.09443 -0.00945 0.26557 -0.02980 0.13532 7 1PY 0.02168 -0.00101 -0.04483 -0.00904 -0.03420 8 1PZ 0.10958 0.01645 -0.34916 0.04939 -0.23777 9 3 C 1S -0.01069 -0.01254 -0.02670 0.02758 -0.00698 10 1PX 0.21648 0.24558 0.04671 -0.25830 0.21636 11 1PY 0.00696 0.01773 -0.00766 -0.01312 -0.00907 12 1PZ -0.18431 -0.18301 -0.00182 0.17670 -0.22430 13 4 C 1S -0.01540 0.03152 -0.00716 -0.03117 0.01444 14 1PX -0.19735 -0.14846 -0.27205 0.19200 -0.23007 15 1PY -0.01770 0.01721 0.01561 -0.02364 -0.03704 16 1PZ 0.19295 0.10552 0.25255 -0.14333 0.18400 17 5 C 1S -0.03111 -0.00796 -0.03105 -0.01466 -0.00524 18 1PX -0.08204 0.10622 -0.14690 -0.22324 -0.22272 19 1PY -0.00674 0.02815 -0.02997 -0.04760 -0.08117 20 1PZ 0.03855 -0.22927 0.19336 0.38029 0.26088 21 6 C 1S 0.02055 0.02166 0.00005 -0.00109 0.01143 22 1PX -0.01056 0.02415 -0.19744 0.12809 0.17376 23 1PY -0.03739 -0.03791 -0.08862 0.06896 0.03182 24 1PZ 0.05948 -0.00718 0.38411 -0.24274 -0.34157 25 7 O 1S -0.00202 0.10907 -0.01232 0.01827 0.08652 26 1PX 0.07011 0.27415 0.08414 0.26092 -0.07286 27 1PY 0.03080 0.04502 0.05273 0.04348 0.12716 28 1PZ -0.33396 0.16356 0.01804 -0.03807 0.10249 29 8 S 1S 0.03831 -0.14868 -0.08495 -0.08787 0.00621 30 1PX -0.20583 -0.28603 -0.01813 -0.25746 0.35749 31 1PY -0.08446 0.53717 0.06221 0.28513 0.10930 32 1PZ 0.68933 -0.07543 -0.17229 0.07550 -0.01408 33 1D 0 -0.02047 -0.13316 -0.01104 -0.08223 0.03248 34 1D+1 -0.04793 0.08826 0.03380 0.07178 -0.06654 35 1D-1 0.05800 0.01643 0.03351 0.04782 0.00226 36 1D+2 0.01856 0.03478 0.01909 0.01824 -0.12418 37 1D-2 -0.01572 0.02767 0.02320 0.02567 0.04220 38 9 O 1S -0.00554 0.09099 0.02842 0.06668 -0.09146 39 1PX 0.13170 -0.20710 -0.09423 -0.11520 0.14184 40 1PY 0.05261 -0.29622 -0.05165 -0.15215 -0.03533 41 1PZ -0.33707 -0.06324 0.04218 -0.10614 0.09581 42 10 C 1S -0.00768 -0.01083 0.00802 0.00771 -0.01959 43 1PX 0.03063 -0.01821 0.19684 -0.09480 -0.13225 44 1PY 0.01791 -0.00314 0.08271 -0.04390 -0.05226 45 1PZ -0.08603 0.00469 -0.36347 0.20241 0.19942 46 11 H 1S -0.00165 -0.00633 0.00277 0.00366 -0.00912 47 12 H 1S 0.00613 0.01149 -0.00509 -0.00632 0.01253 48 13 C 1S 0.00318 -0.00167 0.02035 0.00040 0.00940 49 1PX 0.05764 -0.13736 0.13994 0.18069 0.12125 50 1PY 0.01168 -0.04100 0.01458 0.05434 0.02353 51 1PZ -0.08563 0.22053 -0.19786 -0.29076 -0.18836 52 14 H 1S -0.00844 -0.00364 -0.00960 0.00163 -0.01426 53 15 H 1S 0.00234 0.00554 -0.00053 -0.00634 0.01105 54 16 H 1S 0.00150 0.00233 0.01609 0.01214 -0.03460 55 17 H 1S -0.00043 -0.00204 0.02569 -0.00094 -0.01378 56 18 H 1S -0.00598 -0.01621 0.01663 0.01627 0.01439 57 19 H 1S -0.01231 -0.00693 -0.00676 -0.01118 0.00685 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13079 0.13466 0.14825 0.16324 1 1 C 1S 0.03031 0.24022 -0.03830 0.25451 -0.01384 2 1PX 0.18811 -0.28908 0.03830 -0.16090 0.18271 3 1PY 0.08807 0.37299 -0.03692 0.24558 -0.05095 4 1PZ -0.14814 -0.06412 0.15553 0.00783 0.24201 5 2 C 1S -0.03533 0.10196 -0.10550 -0.14582 -0.01377 6 1PX -0.04030 -0.22504 0.27518 0.34642 -0.12161 7 1PY 0.01561 0.10641 0.03958 -0.07897 0.26637 8 1PZ 0.08923 -0.17197 0.12337 0.21286 -0.14823 9 3 C 1S 0.01541 -0.00606 0.00297 0.04219 0.12095 10 1PX -0.10832 0.02458 0.11130 0.11306 0.21531 11 1PY 0.01312 0.07640 0.06874 0.15280 0.37836 12 1PZ 0.10442 -0.03867 0.07382 0.08049 0.31479 13 4 C 1S -0.00519 0.00604 -0.00638 -0.11458 -0.10072 14 1PX 0.08641 -0.03337 0.01532 0.08622 0.10318 15 1PY 0.03285 0.13892 0.07438 0.05446 0.56045 16 1PZ -0.06800 -0.04651 0.10133 0.17999 0.07273 17 5 C 1S 0.01055 -0.19843 -0.11512 0.40101 0.01028 18 1PX 0.14041 -0.16641 0.37434 0.20510 -0.17684 19 1PY 0.05794 0.25071 0.35497 -0.23386 -0.04994 20 1PZ -0.10488 -0.06593 0.33870 0.10590 -0.07554 21 6 C 1S 0.01256 -0.10041 0.25003 -0.39803 -0.00112 22 1PX -0.05130 -0.24334 0.25808 -0.22759 0.08330 23 1PY 0.01123 0.50780 0.35459 0.04055 -0.17090 24 1PZ 0.15098 -0.02150 0.15499 -0.13780 -0.03518 25 7 O 1S 0.13653 0.00069 -0.00375 -0.00040 0.00041 26 1PX 0.09624 0.01384 -0.01711 0.01300 -0.01232 27 1PY 0.33283 -0.00200 -0.02360 -0.00254 -0.00246 28 1PZ -0.00735 -0.00468 0.00685 -0.01130 -0.00050 29 8 S 1S -0.01184 -0.00517 0.00399 -0.00051 0.00244 30 1PX 0.50208 -0.00168 -0.02906 -0.01111 0.00183 31 1PY 0.36909 0.00294 -0.02397 0.00342 -0.01077 32 1PZ 0.25213 -0.00467 -0.01049 0.01192 0.00163 33 1D 0 -0.01970 -0.00129 0.00562 -0.00082 0.00152 34 1D+1 -0.05444 -0.00223 0.00280 0.00684 -0.00334 35 1D-1 0.08728 0.00479 -0.01030 0.00519 -0.00018 36 1D+2 -0.26580 -0.00298 0.01716 -0.00192 0.00411 37 1D-2 0.12416 -0.00398 -0.01311 -0.00206 -0.00712 38 9 O 1S -0.15055 0.00211 0.00778 0.00153 -0.00062 39 1PX 0.26862 -0.00669 -0.01169 0.00044 0.00113 40 1PY -0.14311 -0.00073 0.01015 -0.00202 0.00551 41 1PZ 0.04027 0.00090 -0.00412 -0.00920 0.00047 42 10 C 1S 0.01407 -0.03808 0.02439 0.09152 0.01674 43 1PX 0.05677 -0.09045 0.08117 0.04536 0.02887 44 1PY 0.02201 0.08564 0.05533 0.00482 -0.04475 45 1PZ -0.06349 -0.02404 0.08034 0.03678 0.02196 46 11 H 1S 0.01133 0.12566 0.13598 -0.05530 -0.05356 47 12 H 1S -0.00782 -0.17103 -0.02044 -0.06580 0.06327 48 13 C 1S -0.00532 -0.05080 0.02317 -0.05987 -0.02489 49 1PX -0.05226 -0.07507 0.08249 0.00251 -0.03975 50 1PY -0.00589 0.10600 0.04125 0.02382 0.02502 51 1PZ 0.08587 -0.02467 0.03977 -0.00526 -0.03967 52 14 H 1S 0.01589 -0.06707 0.13954 0.07413 -0.05842 53 15 H 1S -0.01445 -0.02331 -0.17778 0.04580 0.04590 54 16 H 1S 0.04582 0.03760 0.13324 -0.03637 0.15872 55 17 H 1S 0.01101 0.14702 -0.01793 0.05723 0.05659 56 18 H 1S -0.01063 0.08188 -0.11599 -0.13937 -0.04165 57 19 H 1S -0.03121 -0.05725 -0.15499 -0.02117 -0.16140 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20273 0.20750 1 1 C 1S -0.27546 0.32601 -0.09246 -0.09625 -0.15388 2 1PX -0.18475 0.12395 -0.04569 -0.04604 0.13997 3 1PY -0.02429 -0.11765 0.14221 -0.00034 0.31289 4 1PZ -0.28997 0.11874 0.06585 -0.06659 0.29530 5 2 C 1S -0.33717 -0.19562 -0.15785 0.17381 -0.19814 6 1PX 0.10382 -0.04559 -0.07177 0.07024 -0.06026 7 1PY 0.34932 0.22107 -0.05231 -0.13487 -0.18333 8 1PZ -0.05473 -0.11399 -0.06522 0.08717 -0.07719 9 3 C 1S 0.16794 -0.34209 -0.11147 0.14799 -0.19037 10 1PX -0.24139 0.08220 -0.03101 -0.01045 0.01162 11 1PY 0.06187 -0.25690 0.03960 -0.00033 -0.08235 12 1PZ -0.32355 0.14007 -0.06377 -0.03878 0.01524 13 4 C 1S 0.22646 0.46709 -0.07030 -0.19874 0.11394 14 1PX -0.16937 -0.06811 -0.16033 0.01169 -0.00638 15 1PY 0.29166 0.00734 0.02822 -0.10585 -0.05481 16 1PZ -0.18776 -0.11100 -0.18416 0.04938 -0.00188 17 5 C 1S 0.21098 0.15451 -0.09615 0.32463 0.09794 18 1PX 0.08451 -0.09493 0.01767 -0.23629 -0.02062 19 1PY 0.02157 0.11200 -0.12284 0.38865 0.09669 20 1PZ 0.09349 -0.00581 -0.00464 -0.08867 0.01184 21 6 C 1S 0.05602 -0.12235 -0.36940 -0.09398 0.10691 22 1PX -0.05776 0.10848 0.33275 0.16224 -0.15446 23 1PY -0.07244 0.00752 0.05025 -0.03403 -0.01713 24 1PZ -0.02068 0.04260 0.16896 0.09422 -0.10980 25 7 O 1S -0.00368 -0.00050 -0.00073 -0.00030 -0.00119 26 1PX -0.00552 0.00489 0.00499 -0.00202 -0.00239 27 1PY -0.00967 0.00415 -0.00518 -0.00013 -0.00075 28 1PZ 0.00965 -0.01268 -0.00545 0.00750 -0.00537 29 8 S 1S 0.00556 0.00277 -0.00339 -0.00074 -0.00122 30 1PX -0.01794 -0.00272 0.00038 -0.00012 0.00077 31 1PY -0.00687 0.00005 0.00322 -0.00145 -0.00017 32 1PZ 0.00910 0.01258 0.00228 -0.00987 0.00144 33 1D 0 -0.01041 -0.00431 -0.00156 0.00749 0.00338 34 1D+1 0.00887 0.01053 -0.00621 -0.00206 -0.00423 35 1D-1 -0.00540 0.01106 -0.00856 -0.00324 -0.01120 36 1D+2 -0.00003 -0.00612 0.00040 0.00178 0.00318 37 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00279 38 9 O 1S 0.00240 -0.00075 -0.00004 0.00119 -0.00035 39 1PX 0.00055 0.00423 -0.00071 -0.00380 0.00048 40 1PY 0.00195 -0.00105 0.00015 0.00038 0.00096 41 1PZ -0.00643 -0.00317 -0.00188 0.00183 -0.00069 42 10 C 1S -0.06161 0.10404 0.21607 0.05867 -0.04545 43 1PX -0.05756 0.13011 0.43308 0.19451 -0.16031 44 1PY -0.05559 0.01197 0.05868 -0.10219 -0.19845 45 1PZ -0.05130 0.07313 0.24110 0.07020 -0.11712 46 11 H 1S -0.05441 0.00774 0.09511 -0.05800 -0.22994 47 12 H 1S 0.05688 0.00146 0.08547 0.17590 0.07046 48 13 C 1S -0.09590 -0.11793 0.04754 -0.19421 -0.06971 49 1PX 0.00055 -0.08445 0.05302 -0.25030 0.02434 50 1PY 0.11728 0.17405 -0.14490 0.46741 0.14626 51 1PZ 0.00579 -0.03492 0.00569 -0.07216 0.03874 52 14 H 1S 0.09154 -0.01189 0.01019 -0.14462 0.08663 53 15 H 1S -0.04249 -0.01893 0.06313 -0.12007 -0.10537 54 16 H 1S 0.00694 -0.27687 0.20087 0.03117 0.49559 55 17 H 1S 0.15354 -0.00728 0.16922 -0.11215 0.07188 56 18 H 1S 0.08479 -0.25386 0.28182 0.10627 -0.08265 57 19 H 1S -0.05949 0.03653 0.22236 -0.07555 0.34515 46 47 48 49 50 V V V V V Eigenvalues -- 0.20905 0.21114 0.21597 0.21940 0.22192 1 1 C 1S -0.25694 -0.06194 0.01156 -0.02863 0.09116 2 1PX -0.01217 -0.11446 -0.05015 0.07357 0.02537 3 1PY 0.13374 0.11626 -0.11219 0.18777 -0.07708 4 1PZ 0.00997 -0.09056 -0.12463 0.14985 0.00314 5 2 C 1S 0.00291 0.18727 -0.13625 0.14445 -0.15523 6 1PX -0.00171 -0.05763 -0.15690 0.09259 0.03431 7 1PY 0.01858 0.10410 -0.26240 0.20700 -0.13046 8 1PZ -0.01269 -0.01604 -0.13629 0.08581 -0.00051 9 3 C 1S 0.08148 0.05187 0.13826 -0.04641 -0.05397 10 1PX -0.09540 -0.10258 -0.02193 0.06373 0.02288 11 1PY -0.06601 -0.01392 0.14527 -0.22767 0.08435 12 1PZ -0.13661 -0.14173 -0.01480 0.06246 0.04503 13 4 C 1S 0.20702 0.20413 -0.00298 0.02036 -0.07081 14 1PX 0.16391 0.20975 0.17342 -0.12940 -0.04086 15 1PY -0.03267 -0.06893 0.12286 -0.09528 0.03818 16 1PZ 0.18563 0.22336 0.18965 -0.14094 -0.03690 17 5 C 1S 0.06396 -0.17789 0.00915 0.08707 0.03147 18 1PX -0.01094 -0.03969 -0.09139 -0.06779 0.13642 19 1PY 0.01224 -0.07194 0.03382 -0.06062 0.18624 20 1PZ 0.00409 -0.04015 -0.05176 -0.05288 0.11849 21 6 C 1S -0.04089 -0.11535 0.00369 -0.02940 0.15428 22 1PX 0.08776 0.04286 -0.02677 -0.14159 -0.09097 23 1PY -0.13221 0.15256 -0.04871 -0.09680 0.09990 24 1PZ 0.02019 0.06847 -0.01331 -0.10226 -0.02891 25 7 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 26 1PX -0.00400 0.00219 0.00238 -0.00059 0.00038 27 1PY -0.00401 -0.00161 0.00142 0.00027 0.00127 28 1PZ 0.00833 0.00616 -0.00035 0.00060 -0.00473 29 8 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 30 1PX -0.00026 0.00253 0.00199 -0.00052 -0.00238 31 1PY -0.00326 -0.00199 0.00224 -0.00295 0.00099 32 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 33 1D 0 -0.00175 -0.00152 -0.00610 0.00529 -0.00058 34 1D+1 -0.00305 -0.00445 -0.00386 0.00267 0.00486 35 1D-1 -0.00505 0.00530 -0.00063 0.00304 -0.00162 36 1D+2 0.00200 -0.00061 -0.00083 -0.00035 -0.00084 37 1D-2 -0.00492 -0.00527 0.00503 -0.00429 0.00360 38 9 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 39 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 40 1PY 0.00168 0.00121 -0.00248 0.00215 -0.00113 41 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 42 10 C 1S 0.04383 -0.03487 -0.27775 -0.35882 -0.26441 43 1PX -0.01306 0.23388 0.12492 0.09765 0.03708 44 1PY 0.36419 -0.36801 0.16079 0.12246 -0.14589 45 1PZ 0.07494 0.03342 0.09787 0.08140 -0.01282 46 11 H 1S 0.28220 -0.20599 0.38915 0.38609 0.07568 47 12 H 1S -0.27779 0.42196 0.14428 0.20470 0.30196 48 13 C 1S 0.01722 0.00300 -0.10036 -0.20402 -0.20814 49 1PX -0.25677 0.08658 0.18865 0.12415 -0.29582 50 1PY -0.07642 -0.14611 0.12822 -0.02598 -0.25740 51 1PZ -0.17764 0.02772 0.14001 0.07030 -0.23523 52 14 H 1S -0.29932 0.05888 0.26798 0.25430 -0.20035 53 15 H 1S 0.21253 0.08393 -0.15677 0.10993 0.51868 54 16 H 1S 0.27311 0.06402 -0.15838 0.20805 -0.10966 55 17 H 1S -0.04161 0.03473 0.02640 -0.18759 0.08494 56 18 H 1S -0.35713 -0.39833 -0.21263 0.14572 0.08603 57 19 H 1S -0.00860 -0.19407 0.38906 -0.31443 0.17753 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28009 0.28578 1 1 C 1S -0.00071 0.04592 -0.00886 -0.00444 0.00509 2 1PX 0.10029 -0.00693 -0.01683 -0.00563 0.00414 3 1PY -0.09145 0.05925 0.00304 -0.00413 0.00089 4 1PZ 0.08446 0.01661 0.01693 0.00583 -0.01472 5 2 C 1S 0.16770 -0.09329 0.00056 -0.01602 -0.02205 6 1PX 0.07166 0.02394 0.00105 -0.01321 -0.02567 7 1PY 0.02254 0.04781 0.00435 -0.00155 0.01264 8 1PZ 0.10135 0.00160 -0.00488 0.03219 0.02590 9 3 C 1S -0.42299 0.02797 0.00092 -0.00132 0.00532 10 1PX -0.16018 0.04275 0.00394 0.00037 -0.00124 11 1PY 0.34507 -0.08111 -0.00084 0.00176 -0.00318 12 1PZ -0.13249 0.04506 -0.00210 -0.00201 0.00029 13 4 C 1S -0.02495 0.03215 0.00148 0.00117 0.00572 14 1PX 0.02906 -0.04110 -0.00258 0.00650 0.00021 15 1PY -0.20450 0.04924 0.00205 -0.00055 0.00604 16 1PZ 0.02805 -0.04992 0.00220 -0.01370 -0.00003 17 5 C 1S 0.05477 -0.02631 -0.00182 0.00405 0.00091 18 1PX -0.03718 0.13233 -0.00054 0.00022 0.00721 19 1PY -0.00473 -0.18008 0.00078 0.00238 -0.00230 20 1PZ -0.03264 0.05183 -0.00054 0.00527 -0.00381 21 6 C 1S 0.05600 -0.01204 -0.00166 0.00234 -0.00069 22 1PX -0.02175 -0.12883 0.00354 -0.00054 -0.00042 23 1PY -0.10260 0.02367 0.00278 -0.00124 0.00042 24 1PZ -0.04516 -0.06610 -0.00236 -0.00118 -0.00026 25 7 O 1S -0.00072 -0.00030 -0.05963 0.00355 0.04824 26 1PX -0.00290 0.00217 -0.01571 -0.01400 0.08563 27 1PY 0.00331 -0.00130 -0.22211 0.00538 0.09581 28 1PZ -0.00258 -0.00301 -0.03819 0.05013 0.07639 29 8 S 1S -0.00022 0.00132 0.11262 -0.00140 -0.06866 30 1PX 0.00311 -0.00198 0.00966 0.00764 -0.03175 31 1PY 0.00033 0.00182 -0.01044 0.01084 0.06839 32 1PZ -0.00601 0.00507 -0.01027 -0.04057 0.01517 33 1D 0 0.01176 -0.00559 -0.03825 -0.14826 0.93175 34 1D+1 0.00080 0.00461 0.13953 -0.55100 -0.21486 35 1D-1 -0.00128 0.00182 0.20896 0.74343 -0.00295 36 1D+2 0.00373 -0.00196 0.37258 0.24787 0.15424 37 1D-2 0.00501 0.00056 0.81863 -0.21115 0.08428 38 9 O 1S -0.00005 -0.00051 -0.06138 0.00276 0.04171 39 1PX -0.00060 0.00241 0.18721 -0.03507 -0.09589 40 1PY 0.00058 -0.00094 -0.12321 -0.00278 -0.02278 41 1PZ 0.00224 -0.00198 0.06368 0.08930 -0.07444 42 10 C 1S -0.11590 -0.25924 0.00165 -0.00129 -0.00040 43 1PX -0.00817 0.09644 0.00052 -0.00141 0.00057 44 1PY 0.06712 -0.05422 -0.00045 0.00036 0.00004 45 1PZ 0.01438 0.03799 0.00195 -0.00089 0.00042 46 11 H 1S 0.12952 0.15887 -0.00070 0.00026 0.00058 47 12 H 1S 0.03685 0.29114 -0.00035 -0.00002 0.00054 48 13 C 1S 0.05205 0.51542 -0.00096 -0.00107 0.00176 49 1PX -0.01433 -0.13020 0.00054 -0.00086 -0.00116 50 1PY 0.09818 0.13262 -0.00121 0.00235 -0.00151 51 1PZ 0.01163 -0.05295 0.00053 -0.00295 0.00080 52 14 H 1S -0.05175 -0.48783 0.00116 -0.00103 -0.00114 53 15 H 1S -0.10170 -0.37946 0.00119 -0.00016 -0.00033 54 16 H 1S -0.01857 0.00690 0.00199 0.00115 -0.00125 55 17 H 1S 0.65577 -0.10208 -0.00196 0.00234 -0.00439 56 18 H 1S -0.02316 0.02821 -0.00086 0.00318 -0.00349 57 19 H 1S -0.17395 0.03747 -0.00149 0.00309 0.00307 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S -0.01679 0.01311 2 1PX -0.02381 0.01743 3 1PY -0.00782 0.00867 4 1PZ 0.02158 -0.02346 5 2 C 1S 0.00539 0.00155 6 1PX -0.00174 0.00081 7 1PY -0.01423 -0.00019 8 1PZ -0.01382 -0.00143 9 3 C 1S 0.00064 0.00158 10 1PX 0.00180 -0.00330 11 1PY 0.00288 -0.00059 12 1PZ -0.00384 0.00139 13 4 C 1S -0.00352 0.00032 14 1PX 0.00103 -0.00046 15 1PY -0.00162 -0.00050 16 1PZ -0.00069 -0.00126 17 5 C 1S -0.00282 0.00072 18 1PX 0.00048 -0.00227 19 1PY -0.00073 -0.00005 20 1PZ -0.00386 0.00094 21 6 C 1S 0.00011 0.00062 22 1PX 0.00329 0.00184 23 1PY -0.00004 0.00045 24 1PZ -0.00061 -0.00205 25 7 O 1S -0.01557 0.07620 26 1PX -0.06429 0.15204 27 1PY -0.06093 0.11251 28 1PZ 0.11185 0.05331 29 8 S 1S 0.03021 0.01905 30 1PX 0.01960 0.18590 31 1PY -0.01602 0.09799 32 1PZ 0.00143 0.06670 33 1D 0 0.22154 -0.04803 34 1D+1 0.71720 0.21419 35 1D-1 0.56708 -0.21185 36 1D+2 -0.13717 0.78371 37 1D-2 -0.22554 -0.35290 38 9 O 1S -0.02154 -0.10666 39 1PX 0.09259 0.21974 40 1PY 0.01577 0.08764 41 1PZ -0.10895 0.07945 42 10 C 1S 0.00128 -0.00007 43 1PX 0.00017 0.00033 44 1PY 0.00052 -0.00023 45 1PZ 0.00006 0.00095 46 11 H 1S -0.00064 0.00045 47 12 H 1S -0.00082 0.00039 48 13 C 1S 0.00092 -0.00032 49 1PX 0.00037 0.00020 50 1PY -0.00132 0.00057 51 1PZ 0.00206 -0.00028 52 14 H 1S 0.00053 0.00008 53 15 H 1S -0.00027 -0.00008 54 16 H 1S 0.00503 0.00028 55 17 H 1S 0.00114 -0.00018 56 18 H 1S 0.00233 -0.00003 57 19 H 1S 0.00631 -0.00086 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12800 2 1PX -0.03860 0.85590 3 1PY -0.05936 -0.02067 0.99613 4 1PZ -0.02316 0.10046 0.08179 0.89712 5 2 C 1S -0.02702 -0.03160 -0.02424 0.01436 1.12157 6 1PX -0.01250 -0.15344 -0.04722 0.10415 0.04329 7 1PY 0.01798 0.03491 0.00817 -0.00933 0.05751 8 1PZ 0.02823 0.16988 0.08161 -0.14683 -0.01475 9 3 C 1S 0.29647 0.27199 -0.01013 0.41037 0.00012 10 1PX -0.26161 0.22198 0.14813 -0.64945 -0.00265 11 1PY 0.02772 0.05092 0.12801 -0.02691 -0.01287 12 1PZ -0.43083 -0.62364 -0.08726 -0.16087 0.00418 13 4 C 1S 0.00338 0.00467 -0.00376 -0.00883 0.29484 14 1PX 0.01657 0.04437 0.01271 -0.01822 -0.10469 15 1PY -0.00149 0.00370 0.00447 0.02013 0.41980 16 1PZ -0.00724 -0.05016 -0.03631 0.04600 -0.25265 17 5 C 1S -0.01034 0.01738 -0.02050 -0.00531 0.26720 18 1PX 0.00701 0.00661 0.02384 -0.00165 0.40126 19 1PY 0.01384 -0.02879 0.02054 0.00310 -0.02956 20 1PZ 0.00605 -0.00362 0.01599 0.00111 0.23239 21 6 C 1S 0.26397 -0.25816 0.39152 -0.07894 -0.01291 22 1PX 0.28218 -0.10780 0.39184 -0.13651 -0.00572 23 1PY -0.36387 0.36385 -0.38569 0.07416 -0.01663 24 1PZ 0.06382 -0.14441 0.05809 0.15163 -0.00551 25 7 O 1S -0.00137 0.06188 0.03368 -0.04864 0.00838 26 1PX -0.06473 -0.19652 -0.10853 0.18830 0.01149 27 1PY -0.04088 -0.13315 -0.04388 0.11012 -0.00623 28 1PZ 0.05663 0.21522 0.10361 -0.15406 -0.03084 29 8 S 1S 0.02113 0.08521 0.03864 -0.07199 0.01585 30 1PX -0.00464 -0.01099 -0.00061 0.00517 -0.06047 31 1PY -0.02249 0.03282 0.01490 -0.01049 0.02355 32 1PZ -0.03018 -0.07262 -0.02843 0.05656 0.12177 33 1D 0 0.00234 0.00694 0.00539 -0.00570 0.00667 34 1D+1 0.00196 -0.00958 -0.00838 0.00859 -0.02524 35 1D-1 -0.00326 -0.04415 -0.02225 0.03330 0.01017 36 1D+2 -0.00251 -0.00164 -0.00333 0.00304 0.00952 37 1D-2 -0.00026 -0.02256 -0.01332 0.01614 -0.00717 38 9 O 1S 0.00078 -0.00404 -0.00293 0.00438 0.00275 39 1PX 0.00194 0.02256 0.01156 -0.02053 0.02006 40 1PY 0.00664 -0.02011 -0.00986 0.01088 -0.00958 41 1PZ 0.01124 0.03907 0.01664 -0.03040 -0.05719 42 10 C 1S -0.01924 0.00524 -0.00335 0.01300 0.01854 43 1PX -0.01872 0.01969 -0.02013 -0.00128 0.02937 44 1PY 0.02634 0.00878 0.01611 -0.01046 0.00903 45 1PZ -0.01029 -0.03294 -0.03534 0.02585 0.00033 46 11 H 1S -0.02019 0.01084 -0.02121 0.00431 -0.00800 47 12 H 1S 0.05654 -0.04036 0.06027 -0.02044 0.00494 48 13 C 1S 0.01896 -0.02367 0.02527 0.00055 -0.01934 49 1PX 0.01274 0.01547 0.02306 -0.01828 -0.03277 50 1PY -0.02486 0.04066 -0.02746 -0.00539 0.00222 51 1PZ -0.00202 -0.05316 -0.01181 0.03207 -0.00957 52 14 H 1S 0.00486 0.00010 0.00750 -0.00283 0.05551 53 15 H 1S -0.00763 0.00691 -0.01155 0.00077 -0.01938 54 16 H 1S 0.57204 -0.16137 -0.65857 -0.41784 0.01052 55 17 H 1S -0.01711 -0.00824 -0.01196 -0.00289 0.03928 56 18 H 1S 0.04080 0.01988 -0.00604 0.06062 -0.02178 57 19 H 1S 0.01125 0.01258 0.00846 -0.00667 0.56363 6 7 8 9 10 6 1PX 1.06011 7 1PY 0.02665 1.07329 8 1PZ -0.05033 0.03879 1.09469 9 3 C 1S 0.00353 0.01405 0.00211 1.10465 10 1PX -0.04981 0.01827 0.06473 0.01529 1.12408 11 1PY -0.00665 0.03191 -0.01953 -0.06549 -0.02232 12 1PZ 0.04055 0.00964 -0.03760 0.03466 -0.07029 13 4 C 1S 0.10923 -0.42918 0.21846 0.28347 0.13194 14 1PX 0.34582 0.13674 -0.43962 -0.18204 0.30364 15 1PY 0.13121 -0.44415 0.31940 -0.41738 -0.19405 16 1PZ -0.33712 0.30471 0.28844 -0.17314 -0.32070 17 5 C 1S -0.39838 0.01459 -0.26270 -0.02010 0.00981 18 1PX -0.40372 0.03135 -0.41721 -0.00974 0.00260 19 1PY 0.04205 0.08674 0.02318 0.01067 0.00179 20 1PZ -0.41281 0.02416 -0.00882 -0.00793 0.05185 21 6 C 1S 0.02133 0.00741 0.02254 -0.00472 0.02098 22 1PX 0.01050 -0.00790 0.00892 -0.00582 0.01837 23 1PY 0.03672 0.01324 0.02233 0.00794 -0.02006 24 1PZ 0.01129 -0.00351 0.00541 -0.00013 -0.01695 25 7 O 1S 0.03065 -0.00004 -0.03564 -0.00107 -0.06639 26 1PX -0.01426 0.01300 0.00999 -0.00410 0.04139 27 1PY -0.01876 0.01084 0.03678 0.00117 0.01051 28 1PZ -0.03291 0.00995 0.04177 -0.01605 -0.02938 29 8 S 1S 0.05822 -0.02032 -0.07932 -0.00191 -0.00183 30 1PX -0.08121 0.02650 0.16103 -0.00228 0.05597 31 1PY 0.05485 0.01591 -0.08003 -0.00176 -0.08217 32 1PZ 0.23906 -0.05670 -0.31095 -0.00586 -0.14353 33 1D 0 0.01912 -0.00989 -0.00916 0.00238 0.01492 34 1D+1 -0.04784 0.01548 0.07050 0.00378 0.02731 35 1D-1 0.00662 0.00924 -0.00952 0.00162 0.00874 36 1D+2 0.00302 -0.00714 -0.02342 0.00208 -0.01682 37 1D-2 -0.01649 0.00125 0.02894 -0.00057 0.01224 38 9 O 1S -0.00486 -0.00085 -0.00644 0.00147 -0.00175 39 1PX 0.06039 -0.01222 -0.06102 -0.00369 -0.01762 40 1PY -0.01157 -0.00932 0.02107 0.00035 0.04765 41 1PZ -0.09709 0.02013 0.13788 0.00109 0.08181 42 10 C 1S -0.03250 0.00020 -0.01248 0.01939 -0.00403 43 1PX -0.02432 -0.00210 -0.03857 0.03457 -0.06693 44 1PY 0.00095 -0.00099 -0.01635 0.00337 -0.03142 45 1PZ -0.05004 0.00980 0.03827 -0.01691 0.12536 46 11 H 1S 0.01146 0.00173 0.00936 0.00448 -0.00272 47 12 H 1S -0.00359 -0.00154 -0.00649 -0.00689 0.00270 48 13 C 1S 0.00640 -0.01339 0.00687 0.00293 -0.00232 49 1PX 0.00164 0.00246 0.04708 0.00379 0.01137 50 1PY -0.02062 -0.00305 -0.00968 -0.00549 0.00581 51 1PZ 0.03379 0.00078 -0.03467 -0.00141 -0.02633 52 14 H 1S -0.06163 0.00978 -0.04187 -0.00190 0.00606 53 15 H 1S 0.02080 -0.00047 0.01096 -0.00092 -0.00447 54 16 H 1S 0.00283 -0.00370 -0.00688 -0.02061 0.01549 55 17 H 1S 0.00142 -0.05076 0.04200 0.57364 0.29145 56 18 H 1S -0.00245 0.02216 -0.01155 -0.01909 -0.00394 57 19 H 1S 0.30483 0.68818 0.26737 0.04519 0.02073 11 12 13 14 15 11 1PY 1.06637 12 1PZ -0.03616 1.05869 13 4 C 1S 0.42362 0.20383 1.11121 14 1PX -0.21520 -0.33554 0.03661 0.96946 15 1PY -0.45918 -0.27278 -0.00335 -0.00216 0.95409 16 1PZ -0.23621 0.17566 0.06540 0.09033 0.00474 17 5 C 1S -0.01548 -0.00633 -0.00171 -0.00115 -0.00647 18 1PX -0.01623 -0.02018 -0.00421 -0.00353 -0.01530 19 1PY 0.00425 -0.01011 0.00062 0.02040 0.00119 20 1PZ -0.00282 -0.04070 0.00157 -0.01680 0.00079 21 6 C 1S -0.01057 0.01364 -0.02209 0.01963 0.00451 22 1PX -0.00629 0.02077 -0.01459 0.00132 0.01265 23 1PY 0.01548 -0.02227 0.00335 -0.03429 -0.01764 24 1PZ 0.01081 0.00768 -0.00972 0.03093 -0.00903 25 7 O 1S -0.00887 0.04817 -0.00371 -0.00783 0.00050 26 1PX 0.00813 -0.02905 0.00247 0.06888 -0.00668 27 1PY 0.00175 -0.00875 0.00152 0.05389 -0.00162 28 1PZ -0.00795 0.03293 -0.02320 -0.11075 -0.00090 29 8 S 1S -0.00105 0.00453 -0.00141 -0.07378 0.00662 30 1PX 0.00364 -0.03880 -0.00239 -0.00406 0.00073 31 1PY -0.01518 0.05988 -0.01364 -0.05080 0.00076 32 1PZ -0.01032 0.13223 0.01953 0.09568 0.00265 33 1D 0 0.00252 -0.01426 0.00555 0.00087 0.00642 34 1D+1 0.00317 -0.02762 -0.00277 -0.00363 -0.00302 35 1D-1 0.00160 -0.01157 -0.00092 0.03297 -0.00335 36 1D+2 -0.00232 0.00852 0.00165 0.01686 0.00060 37 1D-2 0.00192 -0.00905 0.00278 0.01578 0.00067 38 9 O 1S 0.00062 -0.00175 -0.00095 0.00424 -0.00082 39 1PX -0.00311 0.02358 0.00522 -0.01666 0.00480 40 1PY 0.00680 -0.03263 0.00939 0.01008 0.00269 41 1PZ 0.00632 -0.07011 -0.01446 -0.07339 -0.00134 42 10 C 1S 0.00373 -0.03515 0.00406 -0.00218 0.00089 43 1PX -0.00225 -0.01401 0.00729 -0.01411 0.00059 44 1PY -0.00147 0.01615 0.00162 -0.00460 0.00099 45 1PZ 0.01056 -0.06966 0.00258 0.01755 -0.00390 46 11 H 1S 0.00260 -0.00590 -0.00130 -0.00189 -0.00192 47 12 H 1S -0.00346 0.01462 -0.00205 0.00430 0.00215 48 13 C 1S 0.00010 0.00080 0.02062 0.00197 0.02489 49 1PX 0.00112 -0.00818 0.02908 -0.06169 0.03950 50 1PY -0.00277 -0.00479 -0.01468 -0.02468 -0.01776 51 1PZ -0.00073 0.01997 -0.01710 0.11515 -0.02988 52 14 H 1S -0.00187 -0.00541 -0.00622 -0.00339 -0.00762 53 15 H 1S -0.00026 0.00488 0.00380 -0.00052 0.00338 54 16 H 1S -0.00109 0.02348 0.04498 -0.03044 -0.05432 55 17 H 1S -0.68509 0.26799 -0.01434 0.01582 0.00502 56 18 H 1S -0.02088 -0.01343 0.57070 0.54107 -0.00749 57 19 H 1S 0.05781 0.02270 -0.01247 -0.00919 -0.00265 16 17 18 19 20 16 1PZ 0.96209 17 5 C 1S 0.02172 1.08530 18 1PX 0.03441 -0.00222 0.93229 19 1PY -0.00416 -0.00929 -0.00450 0.94339 20 1PZ 0.01197 -0.00434 -0.00799 -0.00211 0.93958 21 6 C 1S 0.00119 0.27422 -0.16509 -0.40788 -0.17159 22 1PX 0.01044 0.15402 0.03938 -0.19769 -0.14831 23 1PY 0.02620 0.40843 -0.22198 -0.47091 -0.26608 24 1PZ -0.02070 0.17201 -0.16061 -0.25257 0.10169 25 7 O 1S 0.01319 -0.00315 -0.00240 0.00240 0.00026 26 1PX -0.06666 0.02067 0.02188 -0.00480 -0.00118 27 1PY -0.04929 -0.00111 0.00662 -0.00151 -0.00212 28 1PZ 0.11836 -0.02079 -0.02335 0.00806 0.00288 29 8 S 1S 0.06501 -0.01453 -0.01117 0.00364 -0.00728 30 1PX 0.01085 -0.02224 -0.04352 0.00540 0.03364 31 1PY 0.06677 -0.00229 0.00486 0.00830 -0.01321 32 1PZ -0.10414 0.01310 0.02570 -0.00460 -0.01230 33 1D 0 -0.00869 -0.00590 -0.00778 0.00087 0.00117 34 1D+1 0.00822 -0.00073 -0.00751 0.00031 0.00489 35 1D-1 -0.02869 0.00605 0.01043 -0.00183 -0.00229 36 1D+2 -0.01733 0.00941 0.01620 -0.00329 -0.00489 37 1D-2 -0.01768 0.00029 -0.00225 -0.00167 0.00445 38 9 O 1S -0.00557 0.00733 0.01073 -0.00175 -0.00476 39 1PX 0.01433 -0.01488 -0.01198 0.00489 -0.00800 40 1PY -0.01858 -0.00067 -0.00437 -0.00299 0.00486 41 1PZ 0.07581 -0.01472 -0.02738 0.00328 0.01428 42 10 C 1S -0.00086 -0.01139 0.00812 0.01054 0.00544 43 1PX 0.00928 -0.01357 0.00635 0.02351 0.00320 44 1PY 0.00367 -0.02351 0.00142 0.02385 0.00262 45 1PZ -0.02167 -0.00824 -0.00339 0.00943 0.01365 46 11 H 1S 0.00239 0.05356 -0.02925 -0.06494 -0.02893 47 12 H 1S -0.00138 -0.01741 0.00926 0.02096 0.00932 48 13 C 1S -0.02465 0.33246 -0.23142 0.43345 -0.07303 49 1PX 0.02761 0.24132 0.19434 0.36096 -0.39928 50 1PY 0.03867 -0.45975 0.36230 -0.40648 -0.01097 51 1PZ -0.08366 0.07239 -0.39459 -0.01407 0.68130 52 14 H 1S 0.01233 -0.00815 -0.01129 -0.01651 -0.00695 53 15 H 1S -0.00506 -0.00789 0.01688 0.00156 0.01346 54 16 H 1S -0.02063 0.03911 -0.02200 -0.05027 -0.01917 55 17 H 1S -0.00163 0.00539 0.00403 -0.00336 0.00523 56 18 H 1S 0.58651 0.04557 0.06103 -0.00535 0.02662 57 19 H 1S 0.02018 -0.01211 -0.01555 0.01203 -0.00222 21 22 23 24 25 21 6 C 1S 1.10002 22 1PX 0.01743 0.96570 23 1PY 0.00375 0.00335 0.96931 24 1PZ 0.01122 -0.00331 -0.00394 0.97304 25 7 O 1S -0.00968 -0.01320 0.00149 0.00909 1.88900 26 1PX 0.01328 -0.01442 -0.01216 0.03090 -0.10074 27 1PY -0.00869 0.00568 0.00944 -0.01562 -0.17354 28 1PZ -0.01206 -0.00988 0.00645 0.00586 -0.09107 29 8 S 1S -0.00070 0.00400 -0.00226 -0.00400 0.04464 30 1PX 0.00689 0.00036 -0.01748 0.00900 -0.15195 31 1PY -0.01494 -0.02695 0.01055 0.01292 -0.29178 32 1PZ -0.01866 -0.03156 0.00850 0.01670 -0.06398 33 1D 0 0.00261 0.00276 -0.00499 0.00058 -0.04639 34 1D+1 0.00210 0.00482 0.00155 -0.00432 0.03753 35 1D-1 0.00312 0.00537 -0.00172 -0.00303 0.04915 36 1D+2 -0.00570 -0.00192 0.00942 -0.00428 -0.00694 37 1D-2 -0.00138 0.00066 0.00146 -0.00156 0.09142 38 9 O 1S 0.00036 0.00239 0.00368 -0.00322 0.04103 39 1PX -0.00372 -0.00642 -0.00509 0.00418 -0.05453 40 1PY 0.00809 0.00973 -0.00930 0.00007 0.09879 41 1PZ 0.00904 0.01381 -0.00977 -0.00512 -0.01577 42 10 C 1S 0.33159 -0.43338 -0.04431 -0.23916 0.00379 43 1PX 0.45594 -0.26397 0.00654 -0.62339 -0.00379 44 1PY 0.05554 0.00352 0.15487 -0.17289 -0.00445 45 1PZ 0.24850 -0.61859 -0.16058 0.58003 0.02065 46 11 H 1S -0.00876 0.01473 -0.01345 0.00278 0.00077 47 12 H 1S -0.00681 0.00589 0.01517 0.00845 -0.00225 48 13 C 1S -0.01253 -0.00264 -0.01636 -0.00449 0.00137 49 1PX 0.00788 0.00585 -0.00421 -0.00504 -0.00571 50 1PY 0.02846 0.02022 0.02941 0.01766 -0.00377 51 1PZ 0.00629 0.00068 0.00585 0.01072 0.01146 52 14 H 1S -0.01736 -0.00767 -0.02226 -0.00836 -0.00080 53 15 H 1S 0.05386 0.02315 0.06866 0.02654 0.00006 54 16 H 1S -0.02186 -0.02403 0.02702 -0.01489 -0.00320 55 17 H 1S 0.04525 0.04517 -0.05098 0.00349 0.00462 56 18 H 1S 0.00439 0.00302 -0.00303 0.00418 0.00413 57 19 H 1S 0.04077 0.01948 0.05095 0.02017 0.00406 26 27 28 29 30 26 1PX 1.56510 27 1PY -0.17896 1.57756 28 1PZ 0.01231 -0.03356 1.59247 29 8 S 1S 0.16763 0.10091 0.05742 1.87622 30 1PX 0.22910 -0.39349 -0.14683 -0.12415 0.78375 31 1PY -0.50834 -0.38144 -0.29966 0.22292 -0.05922 32 1PZ -0.14535 -0.21179 0.50460 -0.08095 0.00708 33 1D 0 0.00571 -0.13031 -0.15471 0.07071 -0.05967 34 1D+1 -0.03333 0.18618 -0.12493 -0.06515 0.05624 35 1D-1 0.08808 0.12653 -0.10676 -0.04751 0.00989 36 1D+2 -0.26787 0.14063 -0.04428 -0.07082 0.10688 37 1D-2 0.03285 0.30052 0.13747 -0.12443 0.00033 38 9 O 1S -0.05431 0.09274 -0.00492 0.06778 0.34652 39 1PX 0.11434 -0.11892 0.10141 -0.17777 -0.59306 40 1PY 0.22664 0.07451 0.13131 -0.10127 -0.09109 41 1PZ 0.12193 -0.00800 -0.21988 -0.02924 -0.37017 42 10 C 1S -0.00867 -0.00070 0.00930 0.00299 -0.00447 43 1PX 0.02632 0.00056 -0.01648 -0.01039 0.00193 44 1PY 0.01529 0.00102 -0.01222 -0.00608 0.00409 45 1PZ -0.07825 -0.00108 0.05622 0.02909 -0.01958 46 11 H 1S -0.00233 -0.00021 0.00166 0.00025 -0.00139 47 12 H 1S 0.00341 0.00037 -0.00497 -0.00081 0.00268 48 13 C 1S -0.00291 -0.00029 0.00358 0.00365 -0.00312 49 1PX 0.01868 -0.00277 0.00486 -0.01707 0.01110 50 1PY 0.01118 -0.00041 -0.00463 -0.01197 0.00627 51 1PZ -0.03627 0.00373 -0.00048 0.03437 -0.01914 52 14 H 1S 0.00314 0.00098 -0.00381 -0.00238 -0.00194 53 15 H 1S -0.00036 -0.00025 -0.00019 0.00132 -0.00163 54 16 H 1S -0.00765 -0.00724 -0.00371 0.00612 -0.00829 55 17 H 1S -0.01147 -0.00716 0.01701 0.00837 -0.00132 56 18 H 1S -0.00275 -0.00136 0.00621 0.00700 -0.00710 57 19 H 1S 0.01101 0.01463 -0.00029 -0.00092 0.00117 31 32 33 34 35 31 1PY 0.86212 32 1PZ -0.01606 0.82468 33 1D 0 0.08999 -0.00728 0.05993 34 1D+1 -0.06497 0.03878 -0.01319 0.09245 35 1D-1 -0.03900 -0.02839 -0.01188 0.03892 0.03759 36 1D+2 0.00608 0.03289 -0.03909 0.04255 0.00365 37 1D-2 -0.07623 0.01274 -0.07762 0.05707 0.05213 38 9 O 1S 0.00752 0.10622 -0.04695 0.05777 0.01614 39 1PX 0.05819 -0.38419 0.09427 -0.23825 -0.07326 40 1PY 0.53975 -0.05703 -0.07409 0.02246 0.11414 41 1PZ -0.00313 0.47038 0.17450 0.18025 0.04165 42 10 C 1S 0.00344 0.00235 -0.00086 -0.00081 -0.00185 43 1PX -0.01180 0.01306 -0.00142 -0.00043 0.00555 44 1PY -0.00943 0.00263 0.00034 0.00036 0.00385 45 1PZ 0.03620 -0.01286 -0.00069 -0.00151 -0.01608 46 11 H 1S 0.00153 0.00003 -0.00041 0.00015 -0.00053 47 12 H 1S -0.00445 -0.00374 0.00096 0.00047 0.00138 48 13 C 1S 0.00146 0.00425 0.00049 -0.00037 -0.00117 49 1PX -0.00740 -0.04104 -0.00509 0.01076 0.00101 50 1PY -0.00539 -0.01593 -0.00232 0.00350 0.00210 51 1PZ 0.01603 0.06765 0.00899 -0.01679 -0.00448 52 14 H 1S -0.00109 0.00048 -0.00068 -0.00017 0.00149 53 15 H 1S 0.00134 0.00138 0.00018 -0.00017 -0.00030 54 16 H 1S -0.02601 -0.00591 -0.00215 0.00469 0.00618 55 17 H 1S -0.00081 0.00291 0.00018 -0.00225 -0.00364 56 18 H 1S 0.00594 0.01426 -0.00159 -0.00126 -0.00024 57 19 H 1S 0.01251 0.01314 -0.00078 0.00289 0.01001 36 37 38 39 40 36 1D+2 0.10784 37 1D-2 0.03335 0.16559 38 9 O 1S 0.07978 0.04484 1.87575 39 1PX -0.21446 -0.16069 0.24972 1.44265 40 1PY -0.09435 0.33908 0.03280 -0.08884 1.66684 41 1PZ -0.15775 -0.06826 0.07564 -0.05149 -0.00531 42 10 C 1S 0.00135 -0.00027 0.00045 0.00052 -0.00223 43 1PX -0.00147 0.00241 0.00034 -0.00435 0.00728 44 1PY -0.00143 0.00134 -0.00012 -0.00237 0.00539 45 1PZ 0.00733 -0.00510 0.00083 0.01052 -0.02227 46 11 H 1S 0.00069 -0.00005 0.00027 -0.00041 -0.00110 47 12 H 1S -0.00103 0.00018 -0.00016 -0.00058 0.00257 48 13 C 1S -0.00075 -0.00025 -0.00006 0.00177 -0.00087 49 1PX 0.00188 0.00229 0.00332 -0.02361 0.00019 50 1PY 0.00239 0.00137 0.00155 -0.01043 0.00096 51 1PZ -0.00563 -0.00432 -0.00626 0.04161 -0.00153 52 14 H 1S 0.00147 0.00027 0.00090 -0.00241 0.00037 53 15 H 1S -0.00009 -0.00014 0.00003 0.00081 -0.00015 54 16 H 1S 0.00022 0.00748 0.00194 -0.00190 0.00920 55 17 H 1S -0.00084 -0.00114 -0.00087 0.00387 -0.00024 56 18 H 1S 0.00061 -0.00208 0.00051 0.00300 -0.00443 57 19 H 1S -0.00461 0.00216 -0.00003 0.00054 -0.00507 41 42 43 44 45 41 1PZ 1.64342 42 10 C 1S -0.00150 1.12359 43 1PX -0.00706 -0.05741 1.03872 44 1PY -0.00133 -0.00699 -0.02434 1.14751 45 1PZ 0.00617 -0.03326 0.00213 0.01678 1.01778 46 11 H 1S -0.00058 0.55697 -0.24045 -0.71792 -0.28341 47 12 H 1S 0.00221 0.55482 -0.49435 0.63006 -0.11250 48 13 C 1S -0.00125 -0.01891 0.00496 -0.01668 0.00169 49 1PX 0.01749 0.01722 -0.07306 -0.01179 0.12014 50 1PY 0.00551 0.00601 -0.01304 -0.00937 0.03577 51 1PZ -0.02685 0.00460 0.08679 0.05181 -0.20019 52 14 H 1S -0.00169 0.00063 0.00307 0.01121 0.00322 53 15 H 1S -0.00059 0.00696 -0.00266 0.00514 -0.00231 54 16 H 1S 0.00159 -0.00895 -0.01306 -0.00867 0.01279 55 17 H 1S 0.00069 -0.00505 -0.01086 0.00038 0.00241 56 18 H 1S -0.00211 0.00453 0.00834 0.00185 -0.00423 57 19 H 1S -0.00387 -0.00617 -0.00933 -0.00431 0.00006 46 47 48 49 50 46 11 H 1S 0.84181 47 12 H 1S 0.00391 0.83967 48 13 C 1S 0.00653 0.00138 1.12079 49 1PX -0.00674 -0.00627 -0.02804 1.11315 50 1PY 0.00071 -0.01050 0.05686 0.04302 1.06561 51 1PZ -0.00149 -0.00375 -0.01155 0.02743 0.02325 52 14 H 1S -0.00154 0.03853 0.55576 -0.68876 0.04976 53 15 H 1S 0.00629 -0.00187 0.55656 0.29610 0.68422 54 16 H 1S 0.01791 0.00190 -0.00759 -0.00411 0.01060 55 17 H 1S -0.00384 0.01047 0.00478 0.00636 -0.00394 56 18 H 1S -0.00052 0.00059 -0.00647 -0.01322 0.00608 57 19 H 1S 0.00952 -0.00312 -0.00962 -0.00158 0.00954 51 52 53 54 55 51 1PZ 1.10125 52 14 H 1S -0.41900 0.83810 53 15 H 1S 0.31164 0.00806 0.83868 54 16 H 1S 0.00176 -0.00334 0.00977 0.85486 55 17 H 1S -0.00487 0.00082 -0.00055 -0.01192 0.82742 56 18 H 1S 0.00709 0.01047 -0.00354 -0.01485 -0.01246 57 19 H 1S 0.00161 0.00487 0.01705 0.00889 -0.00952 56 57 56 18 H 1S 0.85344 57 19 H 1S -0.01421 0.82859 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12800 2 1PX 0.00000 0.85590 3 1PY 0.00000 0.00000 0.99613 4 1PZ 0.00000 0.00000 0.00000 0.89712 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12157 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.06011 7 1PY 0.00000 1.07329 8 1PZ 0.00000 0.00000 1.09469 9 3 C 1S 0.00000 0.00000 0.00000 1.10465 10 1PX 0.00000 0.00000 0.00000 0.00000 1.12408 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.06637 12 1PZ 0.00000 1.05869 13 4 C 1S 0.00000 0.00000 1.11121 14 1PX 0.00000 0.00000 0.00000 0.96946 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95409 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.96209 17 5 C 1S 0.00000 1.08530 18 1PX 0.00000 0.00000 0.93229 19 1PY 0.00000 0.00000 0.00000 0.94339 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.93958 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 6 C 1S 1.10002 22 1PX 0.00000 0.96570 23 1PY 0.00000 0.00000 0.96931 24 1PZ 0.00000 0.00000 0.00000 0.97304 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.88900 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.56510 27 1PY 0.00000 1.57756 28 1PZ 0.00000 0.00000 1.59247 29 8 S 1S 0.00000 0.00000 0.00000 1.87622 30 1PX 0.00000 0.00000 0.00000 0.00000 0.78375 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 0.86212 32 1PZ 0.00000 0.82468 33 1D 0 0.00000 0.00000 0.05993 34 1D+1 0.00000 0.00000 0.00000 0.09245 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.03759 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D+2 0.10784 37 1D-2 0.00000 0.16559 38 9 O 1S 0.00000 0.00000 1.87575 39 1PX 0.00000 0.00000 0.00000 1.44265 40 1PY 0.00000 0.00000 0.00000 0.00000 1.66684 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.64342 42 10 C 1S 0.00000 1.12359 43 1PX 0.00000 0.00000 1.03872 44 1PY 0.00000 0.00000 0.00000 1.14751 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01778 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 11 H 1S 0.84181 47 12 H 1S 0.00000 0.83967 48 13 C 1S 0.00000 0.00000 1.12079 49 1PX 0.00000 0.00000 0.00000 1.11315 50 1PY 0.00000 0.00000 0.00000 0.00000 1.06561 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.10125 52 14 H 1S 0.00000 0.83810 53 15 H 1S 0.00000 0.00000 0.83868 54 16 H 1S 0.00000 0.00000 0.00000 0.85486 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 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 0.85344 57 19 H 1S 0.00000 0.82859 Gross orbital populations: 1 1 1 C 1S 1.12800 2 1PX 0.85590 3 1PY 0.99613 4 1PZ 0.89712 5 2 C 1S 1.12157 6 1PX 1.06011 7 1PY 1.07329 8 1PZ 1.09469 9 3 C 1S 1.10465 10 1PX 1.12408 11 1PY 1.06637 12 1PZ 1.05869 13 4 C 1S 1.11121 14 1PX 0.96946 15 1PY 0.95409 16 1PZ 0.96209 17 5 C 1S 1.08530 18 1PX 0.93229 19 1PY 0.94339 20 1PZ 0.93958 21 6 C 1S 1.10002 22 1PX 0.96570 23 1PY 0.96931 24 1PZ 0.97304 25 7 O 1S 1.88900 26 1PX 1.56510 27 1PY 1.57756 28 1PZ 1.59247 29 8 S 1S 1.87622 30 1PX 0.78375 31 1PY 0.86212 32 1PZ 0.82468 33 1D 0 0.05993 34 1D+1 0.09245 35 1D-1 0.03759 36 1D+2 0.10784 37 1D-2 0.16559 38 9 O 1S 1.87575 39 1PX 1.44265 40 1PY 1.66684 41 1PZ 1.64342 42 10 C 1S 1.12359 43 1PX 1.03872 44 1PY 1.14751 45 1PZ 1.01778 46 11 H 1S 0.84181 47 12 H 1S 0.83967 48 13 C 1S 1.12079 49 1PX 1.11315 50 1PY 1.06561 51 1PZ 1.10125 52 14 H 1S 0.83810 53 15 H 1S 0.83868 54 16 H 1S 0.85486 55 17 H 1S 0.82742 56 18 H 1S 0.85344 57 19 H 1S 0.82859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.353795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.900556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008063 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624139 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810157 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.628659 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839665 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.400797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854860 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 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 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828594 Mulliken charges: 1 1 C 0.122856 2 C -0.349663 3 C -0.353795 4 C 0.003143 5 C 0.099444 6 C -0.008063 7 O -0.624139 8 S 1.189843 9 O -0.628659 10 C -0.327610 11 H 0.158192 12 H 0.160335 13 C -0.400797 14 H 0.161900 15 H 0.161325 16 H 0.145140 17 H 0.172583 18 H 0.146560 19 H 0.171406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267996 2 C -0.178258 3 C -0.181212 4 C 0.149703 5 C 0.099444 6 C -0.008063 7 O -0.624139 8 S 1.189843 9 O -0.628659 10 C -0.009083 13 C -0.077572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4718 Y= 0.3406 Z= 0.0820 Tot= 2.4965 N-N= 3.477643886828D+02 E-N=-6.237563785685D+02 KE=-3.449015406330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170739 -0.928011 2 O -1.109365 -1.039631 3 O -1.070094 -0.910595 4 O -1.018426 -1.022804 5 O -0.994986 -1.003382 6 O -0.902396 -0.909157 7 O -0.850850 -0.862411 8 O -0.774916 -0.775784 9 O -0.749840 -0.639446 10 O -0.719562 -0.713604 11 O -0.636348 -0.628316 12 O -0.612124 -0.580068 13 O -0.603509 -0.608258 14 O -0.586154 -0.493982 15 O -0.547647 -0.401843 16 O -0.543858 -0.468379 17 O -0.528225 -0.520649 18 O -0.521182 -0.435169 19 O -0.514935 -0.520522 20 O -0.494118 -0.478171 21 O -0.473591 -0.384973 22 O -0.457186 -0.441283 23 O -0.444280 -0.383569 24 O -0.437598 -0.394464 25 O -0.426635 -0.333306 26 O -0.405886 -0.387294 27 O -0.375550 -0.363675 28 O -0.350535 -0.278879 29 O -0.314147 -0.337451 30 V -0.032857 -0.297194 31 V -0.015029 -0.161476 32 V 0.014969 -0.156360 33 V 0.024364 -0.268664 34 V 0.047546 -0.207694 35 V 0.079095 -0.202458 36 V 0.097068 -0.080011 37 V 0.130785 -0.220402 38 V 0.134655 -0.223534 39 V 0.148247 -0.239207 40 V 0.163244 -0.183418 41 V 0.169337 -0.213333 42 V 0.184622 -0.243099 43 V 0.193214 -0.210234 44 V 0.202726 -0.185522 45 V 0.207502 -0.241330 46 V 0.209046 -0.240920 47 V 0.211135 -0.227794 48 V 0.215974 -0.239433 49 V 0.219404 -0.240667 50 V 0.221916 -0.234886 51 V 0.226233 -0.247097 52 V 0.233681 -0.249050 53 V 0.269962 -0.070475 54 V 0.280093 -0.125987 55 V 0.285778 -0.105898 56 V 0.291388 -0.109247 57 V 0.322451 -0.042691 Total kinetic energy from orbitals=-3.449015406330D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|SPK15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||DA2_exoTS||0,1|C,-0.7052921016,-1.5477589 649,0.0241320637|C,0.231669349,0.7901888031,1.1410692765|C,0.106703460 1,-1.6292076432,1.1475280989|C,0.5837178716,-0.4254826326,1.71097932|C ,-1.0312066975,0.9193795208,0.3844697215|C,-1.5675200752,-0.3508312573 ,-0.1749743431|O,0.6261960164,-0.8302506775,-1.1966022891|S,1.39672083 64,0.3592404409,-0.8007692541|O,2.7639558746,0.4411863959,-0.390983352 2|C,-2.747489471,-0.4554840699,-0.8010459063|H,-3.1245424588,-1.382015 1508,-1.2103953227|H,-3.4219759808,0.3768702704,-0.946622476|C,-1.6367 797875,2.1063443184,0.2303939406|H,-2.5613363207,2.240811367,-0.309978 5267|H,-1.2549124843,3.0266256225,0.6452611568|H,-0.9316972504,-2.4313 12517,-0.5754728001|H,0.4880356289,-2.5835784159,1.4967299665|H,1.3257 053021,-0.4664671173,2.5110843043|H,0.6692382888,1.7158777073,1.519830 4214||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=8.837e-009| RMSF=3.095e-006|Dipole=-0.9696492,0.1498568,0.0452648|PG=C01 [X(C8H8O2 S1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 20:02:18 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.chk" --------- DA2_exoTS --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7052921016,-1.5477589649,0.0241320637 C,0,0.231669349,0.7901888031,1.1410692765 C,0,0.1067034601,-1.6292076432,1.1475280989 C,0,0.5837178716,-0.4254826326,1.71097932 C,0,-1.0312066975,0.9193795208,0.3844697215 C,0,-1.5675200752,-0.3508312573,-0.1749743431 O,0,0.6261960164,-0.8302506775,-1.1966022891 S,0,1.3967208364,0.3592404409,-0.8007692541 O,0,2.7639558746,0.4411863959,-0.3909833522 C,0,-2.747489471,-0.4554840699,-0.8010459063 H,0,-3.1245424588,-1.3820151508,-1.2103953227 H,0,-3.4219759808,0.3768702704,-0.946622476 C,0,-1.6367797875,2.1063443184,0.2303939406 H,0,-2.5613363207,2.240811367,-0.3099785267 H,0,-1.2549124843,3.0266256225,0.6452611568 H,0,-0.9316972504,-2.431312517,-0.5754728001 H,0,0.4880356289,-2.5835784159,1.4967299665 H,0,1.3257053021,-0.4664671173,2.5110843043 H,0,0.6692382888,1.7158777073,1.5198304214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.9437 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.388 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4121 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.092 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.488 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 119.6122 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 97.4224 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 121.2149 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.9147 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 117.2106 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 95.503 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 120.2329 calculate D2E/DX2 analytically ! ! A8 A(4,2,19) 119.9028 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 116.488 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.0588 calculate D2E/DX2 analytically ! ! A11 A(1,3,17) 121.1519 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 120.1631 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 119.8074 calculate D2E/DX2 analytically ! ! A14 A(2,4,18) 120.4021 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 119.3351 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.2057 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 121.4628 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 123.3309 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.2997 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.6517 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 124.0404 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 119.2202 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 128.6237 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 123.4458 calculate D2E/DX2 analytically ! ! A25 A(6,10,12) 123.5168 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.0372 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 123.6746 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 123.4102 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -29.3344 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 159.7243 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 65.9765 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -104.9648 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 167.0473 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -3.894 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 30.6692 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -148.3309 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -68.4034 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 112.5966 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -165.0677 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) 15.9322 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -51.436 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 68.5935 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) -173.9564 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 26.872 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -160.9226 calculate D2E/DX2 analytically ! ! D18 D(19,2,4,3) -174.5909 calculate D2E/DX2 analytically ! ! D19 D(19,2,4,18) -2.3855 calculate D2E/DX2 analytically ! ! D20 D(4,2,5,6) -23.6075 calculate D2E/DX2 analytically ! ! D21 D(4,2,5,13) 156.1168 calculate D2E/DX2 analytically ! ! D22 D(19,2,5,6) 177.1485 calculate D2E/DX2 analytically ! ! D23 D(19,2,5,13) -3.1273 calculate D2E/DX2 analytically ! ! D24 D(1,3,4,2) 0.2279 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,18) -172.0609 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,2) 171.2622 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,18) -1.0266 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,1) -4.2368 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,10) 174.7251 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,1) 176.0447 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,10) -4.9934 calculate D2E/DX2 analytically ! ! D32 D(2,5,13,14) -179.6711 calculate D2E/DX2 analytically ! ! D33 D(2,5,13,15) -0.4326 calculate D2E/DX2 analytically ! ! D34 D(6,5,13,14) 0.0303 calculate D2E/DX2 analytically ! ! D35 D(6,5,13,15) 179.2687 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -1.5625 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 178.2591 calculate D2E/DX2 analytically ! ! D38 D(5,6,10,11) 179.5284 calculate D2E/DX2 analytically ! ! D39 D(5,6,10,12) -0.6499 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,9) 106.315 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 -0.705292 -1.547759 0.024132 2 6 0 0.231669 0.790189 1.141069 3 6 0 0.106703 -1.629208 1.147528 4 6 0 0.583718 -0.425483 1.710979 5 6 0 -1.031207 0.919380 0.384470 6 6 0 -1.567520 -0.350831 -0.174974 7 8 0 0.626196 -0.830251 -1.196602 8 16 0 1.396721 0.359240 -0.800769 9 8 0 2.763956 0.441186 -0.390983 10 6 0 -2.747489 -0.455484 -0.801046 11 1 0 -3.124542 -1.382015 -1.210395 12 1 0 -3.421976 0.376870 -0.946622 13 6 0 -1.636780 2.106344 0.230394 14 1 0 -2.561336 2.240811 -0.309979 15 1 0 -1.254912 3.026626 0.645261 16 1 0 -0.931697 -2.431313 -0.575473 17 1 0 0.488036 -2.583578 1.496730 18 1 0 1.325705 -0.466467 2.511084 19 1 0 0.669238 1.715878 1.519830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755258 0.000000 3 C 1.388521 2.422630 0.000000 4 C 2.401355 1.388018 1.412081 0.000000 5 C 2.514525 1.477833 2.893509 2.485209 0.000000 6 C 1.488528 2.504193 2.487224 2.861856 1.487967 7 O 1.943675 2.871617 2.530445 2.935928 2.882356 8 S 2.955599 2.305168 3.068213 2.754205 2.759235 9 O 4.020436 2.980178 3.703315 3.150048 3.902980 10 C 2.458567 3.768143 3.649792 4.172303 2.498264 11 H 2.721085 4.638105 4.007725 4.816698 3.496007 12 H 3.467987 4.228287 4.567427 4.873623 2.789606 13 C 3.776597 2.460223 4.223176 3.678708 1.341396 14 H 4.231997 3.465649 4.921363 4.591814 2.137694 15 H 4.648965 2.730824 4.876787 4.053809 2.135074 16 H 1.091537 3.831189 2.165729 3.398191 3.486908 17 H 2.159976 3.402135 1.085440 2.170814 3.976925 18 H 3.388078 2.157091 2.167306 1.091968 3.463827 19 H 3.844187 1.091708 3.412426 2.151575 2.194303 6 7 8 9 10 6 C 0.000000 7 O 2.466973 0.000000 8 S 3.111679 1.471490 0.000000 9 O 4.408587 2.614496 1.429675 0.000000 10 C 1.339868 3.417407 4.223536 5.598946 0.000000 11 H 2.135358 3.791131 4.862261 6.218514 1.080831 12 H 2.136351 4.231705 4.820936 6.211169 1.081175 13 C 2.491351 3.972527 3.649355 4.746086 2.976661 14 H 2.778940 4.514187 4.409921 5.621739 2.746964 15 H 3.489660 4.669746 4.029529 4.889745 4.055204 16 H 2.212029 2.318670 3.641356 4.684350 2.692932 17 H 3.464833 3.216720 3.842446 4.229950 4.503019 18 H 3.949561 3.790593 3.413973 3.363688 5.249880 19 H 3.485217 3.723389 2.784758 3.108680 4.666402 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 C 4.056842 2.750159 0.000000 14 H 3.775291 2.149487 1.079300 0.000000 15 H 5.135668 3.775111 1.079285 1.799091 0.000000 16 H 2.512513 3.771622 4.662284 4.955295 5.602120 17 H 4.671510 5.479272 5.302247 5.986452 5.936098 18 H 5.873018 5.933585 4.538417 5.513333 4.726794 19 H 5.607481 4.961287 2.670736 3.749716 2.487024 16 17 18 19 16 H 0.000000 17 H 2.516516 0.000000 18 H 4.299223 2.492542 0.000000 19 H 4.914517 4.303335 2.485189 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 -0.679922 -1.553989 0.051814 2 6 0 0.205165 0.821076 1.132154 3 6 0 0.121268 -1.599525 1.184956 4 6 0 0.571699 -0.377010 1.729512 5 6 0 -1.051552 0.913740 0.360101 6 6 0 -1.560183 -0.376181 -0.179754 7 8 0 0.652174 -0.837641 -1.168939 8 16 0 1.398093 0.372424 -0.788636 9 8 0 2.759273 0.485853 -0.366386 10 6 0 -2.731434 -0.513309 -0.815847 11 1 0 -3.088284 -1.453998 -1.210760 12 1 0 -3.418370 0.304323 -0.984772 13 6 0 -1.675523 2.086881 0.176410 14 1 0 -2.596393 2.194858 -0.376064 15 1 0 -1.313812 3.021514 0.577013 16 1 0 -0.884848 -2.452837 -0.532592 17 1 0 0.515002 -2.540201 1.556819 18 1 0 1.305668 -0.389607 2.537920 19 1 0 0.622861 1.761368 1.497130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589669 0.9422577 0.8589697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.284865631671 -2.936613629592 0.097914413820 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 0.387705846722 1.551608591094 2.139460235431 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 0.229162533183 -3.022664851780 2.239243171707 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 1.080354628934 -0.712444768995 3.268303620409 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 C5 Shell 5 SP 6 bf 17 - 20 -1.987144702403 1.726718254655 0.680492115921 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 C6 Shell 6 SP 6 bf 21 - 24 -2.948319095332 -0.710878811299 -0.339685837125 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 O7 Shell 7 SP 6 bf 25 - 28 1.232430548337 -1.582911709675 -2.208973926361 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 S8 Shell 8 SPD 6 bf 29 - 37 2.642013156560 0.703778777532 -1.490305826489 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 O9 Shell 9 SP 6 bf 38 - 41 5.214270139228 0.918129126400 -0.692369781842 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 C10 Shell 10 SP 6 bf 42 - 45 -5.161661923997 -0.970012528166 -1.541726464975 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 H11 Shell 11 S 6 bf 46 - 46 -5.836011164203 -2.747658355615 -2.288004685667 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 H12 Shell 12 S 6 bf 47 - 47 -6.459782855785 0.575087253112 -1.860949473268 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 C13 Shell 13 SP 6 bf 48 - 51 -3.166279625026 3.943634435010 0.333366805916 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 H14 Shell 14 S 6 bf 52 - 52 -4.906471748686 4.147680179941 -0.710658746736 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 H15 Shell 15 S 6 bf 53 - 53 -2.482745419667 5.709833814297 1.090396485772 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 H16 Shell 16 S 6 bf 54 - 54 -1.672120228330 -4.635189713195 -1.006452425730 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 H17 Shell 17 S 6 bf 55 - 55 0.973212474707 -4.800284536055 2.941962322409 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 H18 Shell 18 S 6 bf 56 - 56 2.467354293339 -0.736251113397 4.795974443868 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 1.177036460669 3.328502551033 2.829166602177 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 347.7643886828 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_exoTS.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=1902523. 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) = 0.644062759483E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.66D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58615 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.08923 -0.31019 -0.14165 0.10939 0.37105 2 1PX 0.02674 -0.01370 0.03191 0.12448 -0.05115 3 1PY 0.03925 -0.09041 -0.02802 -0.04179 0.01023 4 1PZ 0.01724 -0.04577 -0.04846 0.11692 -0.00382 5 2 C 1S 0.14398 -0.26340 -0.17427 0.14102 -0.34811 6 1PX 0.01456 0.06247 0.03113 0.09304 0.05645 7 1PY -0.04758 0.08559 0.03552 -0.13511 -0.03348 8 1PZ -0.03500 0.02222 -0.00336 0.08523 0.01381 9 3 C 1S 0.10120 -0.27312 -0.14408 0.35314 0.16284 10 1PX 0.00171 0.03621 0.02181 0.02675 -0.07561 11 1PY 0.04799 -0.09260 -0.04757 0.08847 -0.04909 12 1PZ -0.02351 0.05753 0.00836 0.00743 -0.09758 13 4 C 1S 0.13044 -0.26545 -0.16752 0.38708 -0.13414 14 1PX -0.01132 0.06619 0.03452 -0.02425 0.00239 15 1PY 0.01383 0.00087 -0.01112 -0.04450 -0.13034 16 1PZ -0.05632 0.08341 0.03588 -0.05448 0.00735 17 5 C 1S 0.09588 -0.31215 -0.20570 -0.29262 -0.33513 18 1PX 0.03571 -0.02281 0.00694 0.14009 -0.05910 19 1PY -0.02633 0.06634 0.01801 -0.06318 -0.17924 20 1PZ 0.00352 -0.00076 -0.00964 0.08623 -0.06572 21 6 C 1S 0.07715 -0.33120 -0.20283 -0.31853 0.28883 22 1PX 0.03658 -0.05968 0.00518 0.13757 -0.07041 23 1PY 0.00482 -0.00396 -0.01199 -0.09007 -0.19266 24 1PZ 0.01453 -0.03318 -0.02215 0.06760 -0.07203 25 7 O 1S 0.38057 -0.21648 0.61725 -0.07578 0.03561 26 1PX 0.12136 0.03934 0.10602 -0.01916 -0.03748 27 1PY 0.16568 -0.03561 0.17017 -0.03689 -0.03340 28 1PZ 0.08667 -0.05820 0.03311 0.02400 0.02379 29 8 S 1S 0.60943 0.10612 0.10006 -0.04457 -0.02019 30 1PX 0.12713 0.26913 -0.26943 -0.00178 0.05261 31 1PY -0.16406 0.07762 -0.24140 0.01681 -0.02021 32 1PZ 0.06204 0.02630 -0.14702 0.04498 -0.02515 33 1D 0 -0.04555 -0.01299 -0.01204 0.00823 -0.00666 34 1D+1 0.04301 0.02580 -0.00201 -0.00745 0.00662 35 1D-1 0.02216 -0.00055 0.02339 -0.00653 -0.00421 36 1D+2 0.03785 0.04198 -0.05620 -0.00153 0.00711 37 1D-2 0.05136 -0.00484 0.04217 -0.00733 0.00320 38 9 O 1S 0.46275 0.40690 -0.38580 -0.02775 0.07627 39 1PX -0.25084 -0.14054 0.09899 0.01003 -0.00909 40 1PY -0.04836 -0.00699 -0.02100 0.00247 -0.00683 41 1PZ -0.07115 -0.05443 0.01864 0.01521 -0.01370 42 10 C 1S 0.01831 -0.14984 -0.12295 -0.34714 0.30614 43 1PX 0.01550 -0.07825 -0.04873 -0.08867 0.09075 44 1PY 0.00214 -0.00968 -0.00981 -0.04352 -0.04507 45 1PZ 0.00750 -0.04279 -0.03229 -0.05180 0.03906 46 11 H 1S 0.00530 -0.04992 -0.04147 -0.11959 0.14043 47 12 H 1S 0.00557 -0.05134 -0.04643 -0.15119 0.08970 48 13 C 1S 0.02724 -0.13588 -0.11831 -0.31363 -0.33666 49 1PX 0.01405 -0.03611 -0.02336 -0.02105 -0.08529 50 1PY -0.01846 0.07562 0.05403 0.10388 0.07293 51 1PZ 0.00298 -0.00848 -0.00912 0.00720 -0.03919 52 14 H 1S 0.00721 -0.04804 -0.04421 -0.14007 -0.10423 53 15 H 1S 0.00968 -0.04319 -0.04041 -0.10480 -0.14792 54 16 H 1S 0.02157 -0.09745 -0.04476 0.02229 0.17204 55 17 H 1S 0.02615 -0.07595 -0.04271 0.13015 0.06582 56 18 H 1S 0.03842 -0.07347 -0.05427 0.14774 -0.05685 57 19 H 1S 0.04677 -0.07389 -0.06399 0.03666 -0.16198 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 1 1 C 1S -0.33720 -0.19081 0.25699 0.01061 0.12450 2 1PX -0.09980 0.10035 -0.00882 0.02733 -0.19029 3 1PY 0.07618 -0.08597 -0.18241 -0.07824 0.11432 4 1PZ -0.08844 0.09581 -0.09880 0.12708 -0.14069 5 2 C 1S 0.27439 -0.24973 0.27639 0.03124 -0.13711 6 1PX 0.11081 0.08291 0.11754 0.00702 0.19284 7 1PY -0.09746 -0.06296 0.14256 0.07572 -0.14531 8 1PZ 0.10491 0.08876 0.10152 -0.12668 0.12186 9 3 C 1S -0.25402 0.31616 -0.10318 0.12718 -0.23288 10 1PX 0.10199 0.13683 -0.08781 -0.03483 -0.00723 11 1PY 0.12099 0.02027 -0.09776 -0.09380 0.15078 12 1PZ 0.15146 0.15804 -0.14995 -0.04471 0.01548 13 4 C 1S 0.29101 0.27478 -0.05393 -0.15730 0.20192 14 1PX 0.03890 0.05560 0.02954 -0.02268 0.10863 15 1PY 0.18125 -0.22794 0.22439 -0.04576 0.08960 16 1PZ 0.02168 0.06772 -0.00037 -0.07961 0.08446 17 5 C 1S -0.13668 -0.13256 -0.22260 -0.01156 -0.20530 18 1PX 0.08537 -0.19015 0.12513 0.08296 -0.15197 19 1PY -0.14362 0.18834 0.25544 0.04215 -0.01507 20 1PZ 0.03767 -0.06498 0.12054 0.01204 -0.10755 21 6 C 1S 0.11433 -0.15251 -0.23520 -0.09447 0.19070 22 1PX -0.19117 -0.21739 -0.07354 -0.05185 0.08653 23 1PY 0.01457 0.05189 -0.27489 -0.00485 -0.16359 24 1PZ -0.09936 -0.09074 -0.11073 -0.01134 -0.00724 25 7 O 1S -0.03821 0.04947 0.10109 -0.46682 -0.17060 26 1PX 0.03853 0.07468 -0.06049 0.15660 0.00899 27 1PY 0.04802 0.00622 -0.09046 0.24135 0.09263 28 1PZ -0.03249 -0.03577 0.01845 0.06544 0.03349 29 8 S 1S 0.03619 -0.02962 -0.05050 0.48303 0.18344 30 1PX -0.03570 0.03714 0.00155 -0.07594 -0.00603 31 1PY 0.00522 -0.05080 0.02047 0.04412 0.00634 32 1PZ 0.02390 -0.05021 0.04851 0.00856 -0.00185 33 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00292 34 1D+1 -0.00346 0.00693 -0.00344 -0.00859 0.00190 35 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00406 36 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 37 1D-2 -0.00056 0.00460 -0.00454 -0.00295 0.00176 38 9 O 1S -0.07644 0.00479 0.03297 -0.46371 -0.18800 39 1PX -0.00414 0.01109 0.01151 -0.22391 -0.10928 40 1PY 0.00239 -0.01337 0.00988 -0.00793 -0.01125 41 1PZ 0.01257 -0.01125 0.02396 -0.05708 -0.02906 42 10 C 1S 0.36805 0.26024 0.17631 0.10777 -0.22131 43 1PX 0.01916 -0.08249 -0.11028 -0.07726 0.20036 44 1PY 0.00186 0.04000 -0.12425 -0.01262 -0.03580 45 1PZ 0.01033 -0.03096 -0.08885 -0.03639 0.08830 46 11 H 1S 0.16220 0.12231 0.18649 0.08055 -0.14872 47 12 H 1S 0.15701 0.17641 0.08391 0.07622 -0.19596 48 13 C 1S -0.31824 0.32236 0.18887 -0.03285 0.23911 49 1PX -0.02456 -0.07420 0.01273 0.03140 -0.14355 50 1PY 0.02427 0.04534 0.17894 0.01051 0.16603 51 1PZ -0.00797 -0.03196 0.03875 0.00532 -0.06514 52 14 H 1S -0.12578 0.20264 0.08857 -0.02819 0.20767 53 15 H 1S -0.14101 0.15070 0.19036 -0.00356 0.15955 54 16 H 1S -0.14889 -0.08233 0.24117 -0.00360 0.06488 55 17 H 1S -0.12286 0.19090 -0.04570 0.08856 -0.18387 56 18 H 1S 0.15102 0.17471 -0.01380 -0.11610 0.17399 57 19 H 1S 0.11842 -0.10622 0.24489 0.03027 -0.06848 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60351 -0.58615 -0.54765 1 1 C 1S -0.01959 0.09436 -0.12916 -0.10224 0.04280 2 1PX 0.13306 0.20466 0.04235 0.13315 -0.05141 3 1PY 0.20425 -0.23611 0.06783 0.13875 0.00172 4 1PZ 0.13789 -0.01763 0.23086 -0.21433 0.02412 5 2 C 1S -0.02103 0.01741 0.19872 -0.00572 -0.02201 6 1PX -0.04032 0.23059 0.13744 0.13716 0.08583 7 1PY -0.28376 -0.08720 0.15094 0.12948 0.05499 8 1PZ -0.06907 0.11478 0.11267 -0.24789 -0.05021 9 3 C 1S -0.05227 -0.06475 0.17636 0.04305 -0.02840 10 1PX -0.12410 -0.04538 -0.05950 0.27175 0.00259 11 1PY 0.30028 -0.15653 -0.19128 -0.01499 -0.09591 12 1PZ -0.18069 -0.22300 -0.01455 0.05143 -0.02336 13 4 C 1S -0.03603 0.01106 -0.17088 -0.06889 -0.00834 14 1PX -0.21681 0.13301 -0.10668 0.15176 0.15636 15 1PY 0.05283 0.25654 0.10094 -0.18440 0.02352 16 1PZ -0.29295 0.01536 -0.11490 -0.09976 0.09046 17 5 C 1S -0.09973 0.02651 -0.20375 -0.05306 0.00961 18 1PX 0.05170 -0.22609 0.00318 0.13471 0.01230 19 1PY -0.13610 -0.09859 -0.15474 -0.00307 0.00277 20 1PZ 0.01235 -0.17708 0.01707 -0.14155 -0.10047 21 6 C 1S -0.10337 -0.07010 0.18680 0.05021 -0.00997 22 1PX 0.12878 -0.01787 -0.19224 0.06203 0.10207 23 1PY 0.02642 0.31612 0.04870 0.01722 -0.00401 24 1PZ 0.08539 0.01149 -0.01119 -0.18024 0.00373 25 7 O 1S -0.02231 0.02091 0.01650 0.08213 -0.25925 26 1PX -0.04840 -0.04902 0.10813 -0.35955 0.10674 27 1PY 0.00065 -0.11733 0.04664 -0.12877 0.44927 28 1PZ 0.12384 0.10718 -0.06744 0.28523 0.21411 29 8 S 1S -0.04480 0.02699 -0.06441 0.04701 -0.02769 30 1PX -0.04501 0.01625 -0.01297 -0.13916 -0.32974 31 1PY -0.02542 0.01386 -0.03455 0.16435 -0.18635 32 1PZ 0.08926 0.11888 -0.03207 0.37504 0.03901 33 1D 0 -0.00050 0.00583 0.00423 0.01046 0.00127 34 1D+1 -0.00697 -0.00235 0.00041 0.00455 -0.00194 35 1D-1 -0.01287 -0.01433 0.01520 -0.03005 0.01072 36 1D+2 0.00106 0.00136 -0.01900 0.02434 -0.05890 37 1D-2 0.00369 -0.00881 0.00337 0.00577 0.03263 38 9 O 1S 0.05702 -0.07692 0.07420 -0.02904 0.33212 39 1PX 0.03922 -0.09285 0.09428 -0.14351 0.45354 40 1PY -0.01053 -0.00734 -0.00027 0.10501 -0.06882 41 1PZ 0.05968 0.04831 0.02178 0.25018 0.28075 42 10 C 1S 0.08662 -0.01807 -0.04836 0.00247 -0.00423 43 1PX -0.24753 -0.10978 0.25770 0.10792 -0.06979 44 1PY 0.03877 0.31724 0.16791 0.01332 -0.04042 45 1PZ -0.11385 -0.00912 0.20689 -0.04915 -0.07071 46 11 H 1S 0.09856 -0.15612 -0.23364 -0.02064 0.05790 47 12 H 1S 0.18334 0.20053 -0.06790 -0.03360 0.01850 48 13 C 1S 0.09137 -0.04696 0.03380 0.00578 0.00102 49 1PX -0.17079 -0.19037 -0.18145 0.03852 -0.00426 50 1PY 0.19119 -0.22803 0.26163 0.11667 -0.03630 51 1PZ -0.06955 -0.16659 -0.04601 -0.06553 -0.06933 52 14 H 1S 0.18203 0.12978 0.15282 0.01103 0.02435 53 15 H 1S 0.09574 -0.22953 0.12337 0.06471 -0.03890 54 16 H 1S -0.18364 0.15509 -0.20157 -0.06623 0.01282 55 17 H 1S -0.25814 -0.00518 0.17961 0.10806 0.03720 56 18 H 1S -0.25733 0.07075 -0.19340 -0.01377 0.12118 57 19 H 1S -0.18853 0.03468 0.24717 0.05835 0.03002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.02773 0.05371 -0.02183 0.08922 -0.05842 2 1PX -0.11917 0.07951 0.02056 0.07226 0.14870 3 1PY 0.04986 0.35187 -0.11341 -0.08456 0.02880 4 1PZ -0.06477 0.27632 -0.00872 -0.00076 0.21469 5 2 C 1S 0.03438 -0.06151 0.02834 -0.07225 -0.08708 6 1PX -0.07726 0.21611 0.10956 -0.07333 0.03740 7 1PY 0.09734 0.37059 -0.15739 0.03648 -0.28056 8 1PZ -0.03836 0.14311 0.00384 -0.05825 0.05368 9 3 C 1S -0.00160 0.04565 0.04403 -0.04625 -0.00806 10 1PX 0.01797 -0.18594 -0.02087 -0.06421 -0.13073 11 1PY -0.16167 0.19016 0.10853 0.18236 -0.31285 12 1PZ 0.14997 -0.16329 -0.00451 -0.10055 -0.19584 13 4 C 1S -0.01963 -0.02956 0.03577 0.06213 0.00076 14 1PX 0.05708 0.10373 -0.16392 0.04338 0.13689 15 1PY -0.02892 -0.10255 0.04128 -0.09812 0.33598 16 1PZ 0.18672 0.13950 -0.23090 0.07236 0.11199 17 5 C 1S 0.01058 -0.04802 -0.03309 -0.04109 0.04613 18 1PX 0.12786 -0.17904 -0.06567 0.10293 -0.08192 19 1PY -0.27214 0.16252 0.21251 0.05919 -0.08443 20 1PZ -0.01773 -0.09137 -0.10241 0.04521 -0.01967 21 6 C 1S 0.02459 0.02869 -0.07791 -0.00656 0.04390 22 1PX 0.28665 0.10846 -0.15789 -0.12199 -0.02605 23 1PY 0.06477 -0.10049 -0.03841 0.05880 0.11777 24 1PZ 0.11757 0.08682 -0.18286 -0.08064 0.07507 25 7 O 1S 0.06339 0.05266 0.02832 -0.03299 0.05507 26 1PX -0.22419 -0.07839 -0.23818 -0.07252 -0.09794 27 1PY 0.13624 0.00707 0.23941 0.11111 0.02661 28 1PZ -0.27223 -0.00766 -0.20836 0.00311 -0.00485 29 8 S 1S 0.08384 0.00290 0.10264 0.04558 0.01756 30 1PX -0.05191 0.02265 -0.18402 -0.07621 -0.04462 31 1PY 0.26145 0.09173 0.29535 0.06971 0.12609 32 1PZ -0.22055 -0.02565 -0.15072 -0.07970 0.05272 33 1D 0 -0.00454 -0.00825 0.00588 -0.00752 0.00093 34 1D+1 0.00506 0.01034 0.00532 -0.00595 0.02162 35 1D-1 0.02485 0.00605 0.03024 0.00419 0.00905 36 1D+2 0.04148 0.01010 0.01770 0.00297 0.00734 37 1D-2 0.03847 0.02300 0.06935 0.02542 0.04154 38 9 O 1S 0.02699 -0.03041 0.11465 0.05555 -0.00255 39 1PX 0.02058 -0.06204 0.13241 0.08942 -0.07648 40 1PY 0.26629 0.11191 0.40063 0.11207 0.21141 41 1PZ -0.18346 -0.03842 -0.05242 -0.04761 0.08965 42 10 C 1S -0.00955 0.01145 -0.00635 0.03470 0.03102 43 1PX -0.26280 -0.11216 0.19417 0.02297 0.02237 44 1PY 0.07604 -0.02644 -0.07440 0.50501 -0.22509 45 1PZ -0.14332 -0.03220 0.02686 0.10765 0.00587 46 11 H 1S 0.05186 0.04932 -0.01123 -0.33563 0.15500 47 12 H 1S 0.18065 0.04707 -0.13355 0.25351 -0.13951 48 13 C 1S -0.00806 -0.01149 0.02049 -0.03594 0.02599 49 1PX -0.20053 0.08099 0.00449 0.29582 0.23045 50 1PY 0.20172 -0.20183 -0.24702 0.21299 0.16043 51 1PZ -0.11692 0.00761 -0.10506 0.20612 0.20230 52 14 H 1S 0.18196 -0.07462 0.01981 -0.23975 -0.20805 53 15 H 1S 0.04624 -0.10217 -0.17294 0.23804 0.22665 54 16 H 1S 0.02997 -0.30703 0.05827 0.08039 -0.16101 55 17 H 1S 0.13710 -0.17911 -0.05140 -0.18172 0.11095 56 18 H 1S 0.11860 0.11294 -0.19445 0.09805 0.13399 57 19 H 1S 0.05111 0.28629 -0.05493 -0.04183 -0.19692 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 C 1S 0.01863 0.00835 -0.01039 -0.01932 0.02809 2 1PX -0.22912 -0.22364 0.09511 0.02485 -0.14668 3 1PY -0.07403 0.19447 0.17712 -0.14006 0.15667 4 1PZ 0.09939 -0.14901 -0.05810 -0.18038 0.01839 5 2 C 1S -0.02547 -0.01043 0.01143 -0.02926 0.02883 6 1PX -0.11645 0.19268 -0.28609 0.12647 0.08769 7 1PY 0.00877 -0.15060 -0.05506 0.13166 -0.13085 8 1PZ -0.01434 0.23214 0.11830 0.18663 -0.19444 9 3 C 1S -0.01662 0.03310 -0.01371 -0.00811 -0.02315 10 1PX -0.16438 0.11103 0.03297 0.17018 0.08432 11 1PY 0.01768 -0.17176 -0.15083 0.14041 -0.12213 12 1PZ 0.17254 0.23346 -0.01203 0.07396 -0.00270 13 4 C 1S 0.00338 -0.02445 -0.01579 -0.00668 -0.00553 14 1PX -0.09073 -0.17838 -0.05506 -0.09675 0.15379 15 1PY -0.05921 0.15379 0.09914 -0.12714 0.08293 16 1PZ 0.11442 -0.17837 0.17001 -0.11686 -0.10184 17 5 C 1S -0.00340 -0.06101 -0.02320 0.01053 -0.01264 18 1PX -0.05310 -0.22168 -0.00795 -0.30749 0.14566 19 1PY 0.01707 0.13868 0.11364 -0.20496 0.14878 20 1PZ 0.22579 -0.05552 0.34611 0.08100 -0.10370 21 6 C 1S -0.03144 0.05275 -0.03855 0.04120 0.02722 22 1PX -0.14686 0.22132 -0.10159 -0.00969 0.06743 23 1PY -0.13924 -0.14699 -0.21136 0.20105 -0.22943 24 1PZ 0.24735 0.04113 -0.00727 0.22762 0.02710 25 7 O 1S 0.07924 -0.01225 -0.03832 -0.03218 0.02407 26 1PX 0.06048 -0.14719 -0.23929 0.16594 0.50335 27 1PY 0.03350 0.10885 0.10345 -0.03853 -0.31770 28 1PZ -0.09657 -0.05544 0.49366 0.32711 0.10526 29 8 S 1S -0.00035 -0.02422 -0.00771 0.01851 0.01461 30 1PX -0.08391 0.00688 -0.01353 -0.00768 0.05709 31 1PY 0.08756 -0.05938 -0.01146 0.02800 0.05107 32 1PZ 0.26143 0.01912 -0.00828 -0.01228 0.00149 33 1D 0 0.03526 0.00566 -0.07844 -0.03916 0.00203 34 1D+1 0.09489 0.03201 -0.03700 -0.04214 -0.08298 35 1D-1 0.04233 -0.00486 -0.04458 -0.00110 0.01811 36 1D+2 -0.03772 0.03642 0.04199 -0.06028 -0.12033 37 1D-2 0.04581 -0.01074 0.07411 0.08351 0.02513 38 9 O 1S -0.00620 -0.01333 -0.00306 0.01764 0.00451 39 1PX -0.22306 -0.06784 0.02117 0.10197 0.15623 40 1PY 0.23729 -0.17102 0.08941 0.37016 0.41956 41 1PZ 0.57826 0.05429 -0.28829 -0.11458 -0.10668 42 10 C 1S -0.01282 -0.03018 0.01871 -0.02455 -0.00804 43 1PX -0.11698 -0.18515 0.03976 -0.12659 -0.06969 44 1PY 0.06038 0.20057 0.07723 -0.14525 0.12025 45 1PZ 0.20564 -0.08139 0.10991 0.05891 0.03024 46 11 H 1S -0.07591 -0.08549 -0.09451 0.11535 -0.08890 47 12 H 1S 0.06684 0.19853 0.03576 -0.05662 0.10905 48 13 C 1S -0.00365 0.03443 0.00685 -0.01290 0.02260 49 1PX -0.14870 0.21691 -0.21812 -0.02441 0.09514 50 1PY -0.07692 -0.10019 -0.14754 0.07615 -0.06303 51 1PZ 0.07534 0.16213 0.10326 0.25384 -0.14592 52 14 H 1S 0.06513 -0.18838 0.10561 -0.09912 0.01208 53 15 H 1S -0.07188 0.05597 -0.13207 0.12518 -0.05567 54 16 H 1S 0.04745 -0.03010 -0.12581 0.17314 -0.08579 55 17 H 1S -0.02166 0.23312 0.10530 -0.03251 0.09921 56 18 H 1S 0.02487 -0.22902 0.06583 -0.13671 0.01957 57 19 H 1S -0.04347 0.01116 -0.09535 0.17336 -0.10477 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 -0.03286 1 1 C 1S 0.00237 0.04390 -0.01612 0.02653 0.04210 2 1PX 0.00504 0.15040 0.01301 0.25361 0.33076 3 1PY 0.03032 0.12682 0.02730 0.12255 0.14075 4 1PZ -0.01560 -0.10196 0.00937 -0.20619 -0.26728 5 2 C 1S 0.02334 -0.00224 -0.02826 -0.04656 0.04388 6 1PX 0.17709 -0.09609 0.01034 -0.27327 0.19393 7 1PY -0.03507 0.01727 -0.01062 0.03971 -0.02793 8 1PZ -0.27037 0.05418 0.02430 0.37130 -0.25902 9 3 C 1S -0.02718 0.00626 0.00963 -0.00444 0.01204 10 1PX 0.23857 0.28982 -0.20255 0.32538 -0.11298 11 1PY -0.00412 0.00773 -0.01923 0.01181 -0.02113 12 1PZ -0.16378 -0.26977 0.15333 -0.21626 0.06017 13 4 C 1S -0.01935 -0.02058 -0.00223 0.00709 0.00272 14 1PX 0.33605 0.17889 -0.17547 -0.15416 -0.28713 15 1PY -0.03370 -0.00326 0.00944 0.04796 0.03635 16 1PZ -0.24002 -0.11575 0.16470 0.09642 0.26216 17 5 C 1S 0.00407 0.00438 -0.02515 -0.00842 -0.02710 18 1PX -0.07662 -0.12531 -0.10438 0.09859 0.09495 19 1PY 0.00228 -0.02158 -0.01020 0.03427 0.05028 20 1PZ 0.16244 0.32165 0.07682 -0.12499 -0.19327 21 6 C 1S -0.00202 0.02546 -0.00484 0.02124 -0.00278 22 1PX -0.18939 0.16606 0.02850 -0.04828 0.10954 23 1PY -0.12489 -0.01961 0.02632 -0.04658 0.03825 24 1PZ 0.36830 -0.25694 -0.06799 0.12517 -0.21106 25 7 O 1S 0.01296 -0.05354 0.00988 -0.06417 -0.07076 26 1PX -0.18041 0.18593 -0.04167 0.02260 0.10810 27 1PY -0.02080 0.02035 -0.44178 -0.07630 0.03112 28 1PZ -0.21399 -0.27383 0.01984 -0.05906 -0.16516 29 8 S 1S 0.09158 0.02313 0.45268 0.16266 -0.06647 30 1PX -0.06936 0.03844 -0.16469 0.00612 0.00283 31 1PY 0.06648 -0.02235 0.25303 0.04411 -0.15603 32 1PZ -0.03854 -0.11478 -0.01599 -0.21841 0.01963 33 1D 0 0.04436 0.04613 0.10744 0.04854 0.00940 34 1D+1 -0.04267 0.05037 -0.13109 0.03342 0.00948 35 1D-1 -0.01989 0.04048 -0.08896 -0.01629 0.05595 36 1D+2 0.02736 -0.04759 -0.10970 -0.05416 0.01743 37 1D-2 -0.08843 -0.00017 -0.20617 -0.04702 0.01079 38 9 O 1S 0.02411 0.00190 0.02341 0.00366 0.00989 39 1PX 0.15875 -0.03183 0.41061 0.03003 -0.03782 40 1PY -0.23914 0.10394 -0.19585 -0.00223 0.06868 41 1PZ -0.11808 0.24500 0.10661 0.28584 -0.02921 42 10 C 1S -0.00117 0.00305 0.00010 0.00839 0.01467 43 1PX -0.18987 0.16169 0.05445 -0.12987 -0.17657 44 1PY -0.06750 0.08604 0.01608 -0.06057 -0.08581 45 1PZ 0.36787 -0.31579 -0.10694 0.27317 0.38527 46 11 H 1S -0.01321 -0.01355 0.00615 -0.00083 -0.00038 47 12 H 1S 0.01181 0.01776 -0.00634 0.00032 -0.00509 48 13 C 1S 0.00981 -0.00375 0.00221 -0.00383 0.01028 49 1PX -0.08814 -0.23723 -0.07740 0.18782 -0.18778 50 1PY -0.05148 -0.07333 -0.03034 0.05876 -0.06923 51 1PZ 0.14008 0.33383 0.15341 -0.32723 0.31610 52 14 H 1S 0.00537 0.02335 -0.01418 0.00996 -0.00754 53 15 H 1S -0.01430 -0.02062 0.00722 -0.01021 0.00152 54 16 H 1S -0.01309 -0.04763 -0.03211 -0.01844 -0.00633 55 17 H 1S 0.01007 0.00811 0.00533 0.03238 0.01934 56 18 H 1S 0.03065 0.01872 0.00492 -0.03291 0.01410 57 19 H 1S -0.03301 -0.00624 -0.01175 0.02068 -0.01246 31 32 33 34 35 V V V V V Eigenvalues -- -0.01503 0.01497 0.02436 0.04755 0.07910 1 1 C 1S 0.00149 -0.01556 0.03790 0.03070 -0.03302 2 1PX -0.01204 -0.15005 0.23537 0.20200 -0.24015 3 1PY -0.01288 -0.08353 0.09687 0.10282 -0.11875 4 1PZ 0.02182 0.13745 -0.17671 -0.19135 0.18574 5 2 C 1S -0.03993 -0.01202 0.06712 -0.00411 0.06528 6 1PX -0.09443 -0.00945 0.26557 -0.02980 0.13532 7 1PY 0.02168 -0.00101 -0.04483 -0.00904 -0.03420 8 1PZ 0.10958 0.01645 -0.34916 0.04939 -0.23777 9 3 C 1S -0.01069 -0.01254 -0.02670 0.02758 -0.00698 10 1PX 0.21648 0.24558 0.04671 -0.25830 0.21636 11 1PY 0.00696 0.01773 -0.00766 -0.01312 -0.00907 12 1PZ -0.18431 -0.18301 -0.00182 0.17670 -0.22430 13 4 C 1S -0.01540 0.03152 -0.00716 -0.03117 0.01444 14 1PX -0.19735 -0.14846 -0.27205 0.19200 -0.23007 15 1PY -0.01770 0.01721 0.01561 -0.02364 -0.03704 16 1PZ 0.19295 0.10552 0.25255 -0.14333 0.18400 17 5 C 1S -0.03111 -0.00796 -0.03105 -0.01466 -0.00524 18 1PX -0.08204 0.10622 -0.14690 -0.22324 -0.22272 19 1PY -0.00674 0.02815 -0.02997 -0.04760 -0.08117 20 1PZ 0.03855 -0.22927 0.19336 0.38029 0.26088 21 6 C 1S 0.02055 0.02166 0.00005 -0.00109 0.01143 22 1PX -0.01056 0.02415 -0.19744 0.12809 0.17376 23 1PY -0.03739 -0.03791 -0.08862 0.06896 0.03182 24 1PZ 0.05948 -0.00718 0.38411 -0.24274 -0.34157 25 7 O 1S -0.00202 0.10907 -0.01232 0.01827 0.08652 26 1PX 0.07011 0.27415 0.08414 0.26092 -0.07286 27 1PY 0.03080 0.04502 0.05273 0.04348 0.12716 28 1PZ -0.33396 0.16356 0.01804 -0.03807 0.10249 29 8 S 1S 0.03831 -0.14868 -0.08495 -0.08787 0.00621 30 1PX -0.20583 -0.28603 -0.01813 -0.25746 0.35749 31 1PY -0.08446 0.53717 0.06221 0.28513 0.10930 32 1PZ 0.68933 -0.07543 -0.17229 0.07550 -0.01408 33 1D 0 -0.02047 -0.13316 -0.01104 -0.08223 0.03248 34 1D+1 -0.04793 0.08826 0.03380 0.07178 -0.06654 35 1D-1 0.05800 0.01643 0.03351 0.04782 0.00226 36 1D+2 0.01856 0.03478 0.01909 0.01824 -0.12418 37 1D-2 -0.01572 0.02767 0.02320 0.02567 0.04220 38 9 O 1S -0.00554 0.09099 0.02842 0.06668 -0.09146 39 1PX 0.13170 -0.20710 -0.09423 -0.11520 0.14184 40 1PY 0.05261 -0.29622 -0.05165 -0.15215 -0.03533 41 1PZ -0.33707 -0.06324 0.04218 -0.10614 0.09581 42 10 C 1S -0.00768 -0.01083 0.00802 0.00771 -0.01959 43 1PX 0.03063 -0.01821 0.19684 -0.09480 -0.13225 44 1PY 0.01791 -0.00314 0.08271 -0.04390 -0.05226 45 1PZ -0.08603 0.00469 -0.36347 0.20241 0.19942 46 11 H 1S -0.00165 -0.00633 0.00277 0.00366 -0.00912 47 12 H 1S 0.00613 0.01149 -0.00509 -0.00632 0.01253 48 13 C 1S 0.00318 -0.00167 0.02035 0.00040 0.00940 49 1PX 0.05764 -0.13736 0.13994 0.18069 0.12125 50 1PY 0.01168 -0.04100 0.01458 0.05434 0.02353 51 1PZ -0.08563 0.22053 -0.19786 -0.29076 -0.18836 52 14 H 1S -0.00844 -0.00364 -0.00960 0.00163 -0.01426 53 15 H 1S 0.00234 0.00554 -0.00053 -0.00634 0.01105 54 16 H 1S 0.00150 0.00233 0.01609 0.01214 -0.03460 55 17 H 1S -0.00043 -0.00204 0.02569 -0.00094 -0.01378 56 18 H 1S -0.00598 -0.01621 0.01663 0.01627 0.01439 57 19 H 1S -0.01231 -0.00693 -0.00676 -0.01118 0.00685 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13079 0.13466 0.14825 0.16324 1 1 C 1S 0.03031 0.24022 -0.03830 0.25451 -0.01384 2 1PX 0.18811 -0.28908 0.03830 -0.16090 0.18271 3 1PY 0.08807 0.37299 -0.03692 0.24558 -0.05095 4 1PZ -0.14814 -0.06412 0.15553 0.00783 0.24201 5 2 C 1S -0.03533 0.10196 -0.10550 -0.14582 -0.01377 6 1PX -0.04030 -0.22504 0.27518 0.34642 -0.12161 7 1PY 0.01561 0.10641 0.03958 -0.07897 0.26637 8 1PZ 0.08923 -0.17197 0.12337 0.21286 -0.14823 9 3 C 1S 0.01541 -0.00606 0.00297 0.04219 0.12095 10 1PX -0.10832 0.02458 0.11130 0.11306 0.21531 11 1PY 0.01312 0.07640 0.06874 0.15280 0.37836 12 1PZ 0.10442 -0.03867 0.07382 0.08049 0.31479 13 4 C 1S -0.00519 0.00604 -0.00638 -0.11458 -0.10072 14 1PX 0.08641 -0.03337 0.01532 0.08622 0.10318 15 1PY 0.03285 0.13892 0.07438 0.05446 0.56045 16 1PZ -0.06800 -0.04651 0.10133 0.17999 0.07273 17 5 C 1S 0.01055 -0.19843 -0.11512 0.40101 0.01028 18 1PX 0.14041 -0.16641 0.37434 0.20510 -0.17684 19 1PY 0.05794 0.25071 0.35497 -0.23386 -0.04994 20 1PZ -0.10488 -0.06593 0.33870 0.10590 -0.07554 21 6 C 1S 0.01256 -0.10041 0.25003 -0.39803 -0.00112 22 1PX -0.05130 -0.24334 0.25808 -0.22759 0.08330 23 1PY 0.01123 0.50780 0.35459 0.04055 -0.17090 24 1PZ 0.15098 -0.02150 0.15499 -0.13780 -0.03518 25 7 O 1S 0.13653 0.00069 -0.00375 -0.00040 0.00041 26 1PX 0.09624 0.01384 -0.01711 0.01300 -0.01232 27 1PY 0.33283 -0.00200 -0.02360 -0.00254 -0.00246 28 1PZ -0.00735 -0.00468 0.00685 -0.01130 -0.00050 29 8 S 1S -0.01184 -0.00517 0.00399 -0.00051 0.00244 30 1PX 0.50208 -0.00168 -0.02906 -0.01111 0.00183 31 1PY 0.36909 0.00294 -0.02397 0.00342 -0.01077 32 1PZ 0.25213 -0.00467 -0.01049 0.01192 0.00163 33 1D 0 -0.01970 -0.00129 0.00562 -0.00082 0.00152 34 1D+1 -0.05444 -0.00223 0.00280 0.00684 -0.00334 35 1D-1 0.08728 0.00479 -0.01030 0.00519 -0.00018 36 1D+2 -0.26580 -0.00298 0.01716 -0.00192 0.00411 37 1D-2 0.12416 -0.00398 -0.01311 -0.00206 -0.00712 38 9 O 1S -0.15055 0.00211 0.00778 0.00153 -0.00062 39 1PX 0.26862 -0.00669 -0.01169 0.00044 0.00113 40 1PY -0.14311 -0.00073 0.01015 -0.00202 0.00551 41 1PZ 0.04027 0.00090 -0.00412 -0.00920 0.00047 42 10 C 1S 0.01407 -0.03808 0.02439 0.09152 0.01674 43 1PX 0.05677 -0.09045 0.08117 0.04536 0.02887 44 1PY 0.02201 0.08564 0.05533 0.00482 -0.04475 45 1PZ -0.06349 -0.02404 0.08034 0.03678 0.02196 46 11 H 1S 0.01133 0.12566 0.13598 -0.05530 -0.05356 47 12 H 1S -0.00782 -0.17103 -0.02044 -0.06580 0.06327 48 13 C 1S -0.00532 -0.05080 0.02317 -0.05987 -0.02489 49 1PX -0.05226 -0.07507 0.08249 0.00251 -0.03975 50 1PY -0.00589 0.10600 0.04125 0.02382 0.02502 51 1PZ 0.08587 -0.02467 0.03977 -0.00526 -0.03967 52 14 H 1S 0.01589 -0.06707 0.13954 0.07413 -0.05842 53 15 H 1S -0.01445 -0.02331 -0.17778 0.04580 0.04590 54 16 H 1S 0.04582 0.03760 0.13324 -0.03637 0.15872 55 17 H 1S 0.01101 0.14702 -0.01793 0.05723 0.05659 56 18 H 1S -0.01063 0.08188 -0.11599 -0.13937 -0.04165 57 19 H 1S -0.03121 -0.05725 -0.15499 -0.02117 -0.16140 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20273 0.20750 1 1 C 1S -0.27546 0.32601 -0.09246 -0.09625 -0.15388 2 1PX -0.18475 0.12395 -0.04569 -0.04604 0.13997 3 1PY -0.02429 -0.11765 0.14221 -0.00034 0.31289 4 1PZ -0.28997 0.11874 0.06585 -0.06659 0.29530 5 2 C 1S -0.33717 -0.19562 -0.15785 0.17381 -0.19814 6 1PX 0.10382 -0.04559 -0.07177 0.07024 -0.06026 7 1PY 0.34932 0.22107 -0.05231 -0.13487 -0.18333 8 1PZ -0.05473 -0.11399 -0.06522 0.08717 -0.07719 9 3 C 1S 0.16794 -0.34209 -0.11147 0.14799 -0.19037 10 1PX -0.24139 0.08220 -0.03101 -0.01045 0.01162 11 1PY 0.06187 -0.25690 0.03960 -0.00033 -0.08235 12 1PZ -0.32355 0.14007 -0.06377 -0.03878 0.01524 13 4 C 1S 0.22646 0.46709 -0.07030 -0.19874 0.11394 14 1PX -0.16937 -0.06811 -0.16033 0.01169 -0.00638 15 1PY 0.29166 0.00734 0.02822 -0.10585 -0.05481 16 1PZ -0.18776 -0.11100 -0.18416 0.04938 -0.00188 17 5 C 1S 0.21098 0.15451 -0.09615 0.32463 0.09794 18 1PX 0.08451 -0.09493 0.01767 -0.23629 -0.02062 19 1PY 0.02157 0.11200 -0.12284 0.38865 0.09669 20 1PZ 0.09349 -0.00581 -0.00464 -0.08867 0.01184 21 6 C 1S 0.05602 -0.12235 -0.36940 -0.09398 0.10691 22 1PX -0.05776 0.10848 0.33275 0.16224 -0.15446 23 1PY -0.07244 0.00752 0.05025 -0.03403 -0.01713 24 1PZ -0.02068 0.04260 0.16896 0.09422 -0.10980 25 7 O 1S -0.00368 -0.00050 -0.00073 -0.00030 -0.00119 26 1PX -0.00552 0.00489 0.00499 -0.00202 -0.00239 27 1PY -0.00967 0.00415 -0.00518 -0.00013 -0.00075 28 1PZ 0.00965 -0.01268 -0.00545 0.00750 -0.00537 29 8 S 1S 0.00556 0.00277 -0.00339 -0.00074 -0.00122 30 1PX -0.01794 -0.00272 0.00038 -0.00012 0.00077 31 1PY -0.00687 0.00005 0.00322 -0.00145 -0.00017 32 1PZ 0.00910 0.01258 0.00228 -0.00987 0.00144 33 1D 0 -0.01041 -0.00431 -0.00156 0.00749 0.00338 34 1D+1 0.00887 0.01053 -0.00621 -0.00206 -0.00423 35 1D-1 -0.00540 0.01106 -0.00856 -0.00324 -0.01120 36 1D+2 -0.00003 -0.00612 0.00040 0.00178 0.00318 37 1D-2 -0.00490 -0.00107 -0.00410 0.00241 -0.00279 38 9 O 1S 0.00240 -0.00075 -0.00004 0.00119 -0.00035 39 1PX 0.00055 0.00423 -0.00071 -0.00380 0.00048 40 1PY 0.00195 -0.00105 0.00015 0.00038 0.00096 41 1PZ -0.00643 -0.00317 -0.00188 0.00183 -0.00069 42 10 C 1S -0.06161 0.10404 0.21607 0.05867 -0.04545 43 1PX -0.05756 0.13011 0.43308 0.19451 -0.16031 44 1PY -0.05559 0.01197 0.05868 -0.10219 -0.19845 45 1PZ -0.05130 0.07313 0.24110 0.07020 -0.11712 46 11 H 1S -0.05441 0.00774 0.09511 -0.05800 -0.22994 47 12 H 1S 0.05688 0.00146 0.08547 0.17590 0.07046 48 13 C 1S -0.09590 -0.11793 0.04754 -0.19421 -0.06971 49 1PX 0.00055 -0.08445 0.05302 -0.25030 0.02434 50 1PY 0.11728 0.17405 -0.14490 0.46741 0.14626 51 1PZ 0.00579 -0.03492 0.00569 -0.07216 0.03874 52 14 H 1S 0.09154 -0.01189 0.01019 -0.14462 0.08663 53 15 H 1S -0.04249 -0.01893 0.06313 -0.12007 -0.10537 54 16 H 1S 0.00694 -0.27687 0.20087 0.03117 0.49559 55 17 H 1S 0.15354 -0.00728 0.16922 -0.11215 0.07188 56 18 H 1S 0.08479 -0.25386 0.28182 0.10627 -0.08265 57 19 H 1S -0.05949 0.03653 0.22236 -0.07555 0.34515 46 47 48 49 50 V V V V V Eigenvalues -- 0.20905 0.21114 0.21597 0.21940 0.22192 1 1 C 1S -0.25694 -0.06194 0.01156 -0.02863 0.09116 2 1PX -0.01217 -0.11446 -0.05015 0.07357 0.02537 3 1PY 0.13374 0.11626 -0.11219 0.18777 -0.07708 4 1PZ 0.00997 -0.09056 -0.12463 0.14985 0.00314 5 2 C 1S 0.00291 0.18727 -0.13625 0.14445 -0.15523 6 1PX -0.00171 -0.05763 -0.15690 0.09259 0.03431 7 1PY 0.01858 0.10410 -0.26240 0.20700 -0.13046 8 1PZ -0.01269 -0.01604 -0.13629 0.08581 -0.00051 9 3 C 1S 0.08148 0.05187 0.13826 -0.04641 -0.05397 10 1PX -0.09540 -0.10258 -0.02193 0.06373 0.02288 11 1PY -0.06601 -0.01392 0.14527 -0.22767 0.08435 12 1PZ -0.13661 -0.14173 -0.01480 0.06246 0.04503 13 4 C 1S 0.20702 0.20413 -0.00298 0.02036 -0.07081 14 1PX 0.16391 0.20975 0.17342 -0.12940 -0.04086 15 1PY -0.03267 -0.06893 0.12286 -0.09528 0.03818 16 1PZ 0.18563 0.22336 0.18965 -0.14094 -0.03690 17 5 C 1S 0.06396 -0.17789 0.00915 0.08707 0.03147 18 1PX -0.01094 -0.03969 -0.09139 -0.06778 0.13642 19 1PY 0.01224 -0.07194 0.03382 -0.06061 0.18624 20 1PZ 0.00409 -0.04015 -0.05176 -0.05288 0.11849 21 6 C 1S -0.04089 -0.11535 0.00369 -0.02940 0.15428 22 1PX 0.08776 0.04286 -0.02677 -0.14159 -0.09097 23 1PY -0.13221 0.15256 -0.04871 -0.09680 0.09990 24 1PZ 0.02019 0.06847 -0.01331 -0.10226 -0.02891 25 7 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 26 1PX -0.00400 0.00219 0.00238 -0.00059 0.00038 27 1PY -0.00401 -0.00161 0.00142 0.00027 0.00127 28 1PZ 0.00833 0.00616 -0.00035 0.00060 -0.00473 29 8 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 30 1PX -0.00026 0.00253 0.00199 -0.00052 -0.00238 31 1PY -0.00326 -0.00199 0.00224 -0.00295 0.00099 32 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 33 1D 0 -0.00175 -0.00152 -0.00610 0.00529 -0.00058 34 1D+1 -0.00305 -0.00445 -0.00386 0.00267 0.00486 35 1D-1 -0.00505 0.00530 -0.00063 0.00304 -0.00162 36 1D+2 0.00200 -0.00061 -0.00083 -0.00035 -0.00084 37 1D-2 -0.00492 -0.00527 0.00503 -0.00429 0.00360 38 9 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 39 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 40 1PY 0.00168 0.00121 -0.00248 0.00215 -0.00113 41 1PZ 0.00332 0.00537 -0.00043 0.00099 -0.00384 42 10 C 1S 0.04383 -0.03487 -0.27775 -0.35882 -0.26441 43 1PX -0.01306 0.23388 0.12492 0.09765 0.03708 44 1PY 0.36419 -0.36801 0.16079 0.12246 -0.14589 45 1PZ 0.07494 0.03342 0.09787 0.08140 -0.01282 46 11 H 1S 0.28220 -0.20598 0.38915 0.38609 0.07568 47 12 H 1S -0.27779 0.42196 0.14428 0.20470 0.30196 48 13 C 1S 0.01722 0.00300 -0.10036 -0.20402 -0.20814 49 1PX -0.25677 0.08658 0.18865 0.12415 -0.29582 50 1PY -0.07642 -0.14611 0.12822 -0.02598 -0.25740 51 1PZ -0.17764 0.02772 0.14002 0.07030 -0.23523 52 14 H 1S -0.29932 0.05888 0.26798 0.25429 -0.20035 53 15 H 1S 0.21253 0.08393 -0.15677 0.10993 0.51868 54 16 H 1S 0.27311 0.06402 -0.15838 0.20805 -0.10966 55 17 H 1S -0.04161 0.03473 0.02640 -0.18759 0.08494 56 18 H 1S -0.35713 -0.39833 -0.21263 0.14572 0.08603 57 19 H 1S -0.00860 -0.19407 0.38906 -0.31443 0.17753 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28009 0.28578 1 1 C 1S -0.00071 0.04592 -0.00886 -0.00444 0.00509 2 1PX 0.10029 -0.00693 -0.01683 -0.00563 0.00414 3 1PY -0.09145 0.05925 0.00304 -0.00413 0.00089 4 1PZ 0.08446 0.01661 0.01693 0.00583 -0.01472 5 2 C 1S 0.16770 -0.09329 0.00056 -0.01602 -0.02205 6 1PX 0.07166 0.02394 0.00105 -0.01321 -0.02567 7 1PY 0.02254 0.04781 0.00435 -0.00155 0.01264 8 1PZ 0.10135 0.00160 -0.00488 0.03219 0.02590 9 3 C 1S -0.42299 0.02797 0.00092 -0.00132 0.00532 10 1PX -0.16018 0.04275 0.00394 0.00037 -0.00124 11 1PY 0.34507 -0.08111 -0.00084 0.00176 -0.00318 12 1PZ -0.13249 0.04506 -0.00210 -0.00201 0.00029 13 4 C 1S -0.02495 0.03215 0.00148 0.00117 0.00572 14 1PX 0.02906 -0.04110 -0.00258 0.00650 0.00021 15 1PY -0.20450 0.04924 0.00205 -0.00055 0.00604 16 1PZ 0.02805 -0.04992 0.00220 -0.01370 -0.00003 17 5 C 1S 0.05477 -0.02631 -0.00182 0.00405 0.00091 18 1PX -0.03718 0.13233 -0.00054 0.00022 0.00721 19 1PY -0.00473 -0.18008 0.00078 0.00238 -0.00230 20 1PZ -0.03264 0.05183 -0.00054 0.00527 -0.00381 21 6 C 1S 0.05600 -0.01204 -0.00166 0.00234 -0.00069 22 1PX -0.02175 -0.12883 0.00354 -0.00054 -0.00042 23 1PY -0.10260 0.02367 0.00278 -0.00124 0.00042 24 1PZ -0.04516 -0.06610 -0.00236 -0.00118 -0.00026 25 7 O 1S -0.00072 -0.00030 -0.05963 0.00355 0.04824 26 1PX -0.00290 0.00217 -0.01571 -0.01400 0.08563 27 1PY 0.00331 -0.00130 -0.22211 0.00538 0.09581 28 1PZ -0.00258 -0.00301 -0.03819 0.05013 0.07639 29 8 S 1S -0.00022 0.00132 0.11262 -0.00140 -0.06866 30 1PX 0.00311 -0.00198 0.00966 0.00764 -0.03175 31 1PY 0.00033 0.00182 -0.01044 0.01084 0.06839 32 1PZ -0.00601 0.00507 -0.01027 -0.04057 0.01517 33 1D 0 0.01176 -0.00559 -0.03825 -0.14826 0.93175 34 1D+1 0.00080 0.00461 0.13953 -0.55100 -0.21486 35 1D-1 -0.00128 0.00182 0.20896 0.74343 -0.00295 36 1D+2 0.00373 -0.00196 0.37258 0.24787 0.15424 37 1D-2 0.00501 0.00056 0.81863 -0.21115 0.08428 38 9 O 1S -0.00005 -0.00051 -0.06138 0.00276 0.04171 39 1PX -0.00060 0.00241 0.18721 -0.03507 -0.09589 40 1PY 0.00058 -0.00094 -0.12321 -0.00278 -0.02278 41 1PZ 0.00224 -0.00198 0.06368 0.08930 -0.07444 42 10 C 1S -0.11590 -0.25924 0.00165 -0.00129 -0.00040 43 1PX -0.00817 0.09644 0.00052 -0.00141 0.00057 44 1PY 0.06712 -0.05422 -0.00045 0.00036 0.00004 45 1PZ 0.01438 0.03799 0.00195 -0.00089 0.00042 46 11 H 1S 0.12952 0.15887 -0.00070 0.00026 0.00058 47 12 H 1S 0.03685 0.29114 -0.00035 -0.00002 0.00054 48 13 C 1S 0.05205 0.51542 -0.00096 -0.00107 0.00176 49 1PX -0.01433 -0.13020 0.00054 -0.00086 -0.00116 50 1PY 0.09818 0.13262 -0.00121 0.00235 -0.00151 51 1PZ 0.01163 -0.05295 0.00053 -0.00295 0.00080 52 14 H 1S -0.05175 -0.48783 0.00116 -0.00103 -0.00114 53 15 H 1S -0.10170 -0.37946 0.00119 -0.00016 -0.00033 54 16 H 1S -0.01857 0.00690 0.00199 0.00115 -0.00125 55 17 H 1S 0.65577 -0.10208 -0.00196 0.00234 -0.00439 56 18 H 1S -0.02316 0.02821 -0.00086 0.00318 -0.00349 57 19 H 1S -0.17395 0.03747 -0.00149 0.00309 0.00307 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S -0.01679 0.01311 2 1PX -0.02381 0.01743 3 1PY -0.00782 0.00867 4 1PZ 0.02158 -0.02346 5 2 C 1S 0.00539 0.00155 6 1PX -0.00174 0.00081 7 1PY -0.01423 -0.00019 8 1PZ -0.01382 -0.00143 9 3 C 1S 0.00064 0.00158 10 1PX 0.00180 -0.00330 11 1PY 0.00288 -0.00059 12 1PZ -0.00384 0.00139 13 4 C 1S -0.00352 0.00032 14 1PX 0.00103 -0.00046 15 1PY -0.00162 -0.00050 16 1PZ -0.00069 -0.00126 17 5 C 1S -0.00282 0.00072 18 1PX 0.00048 -0.00227 19 1PY -0.00073 -0.00005 20 1PZ -0.00386 0.00094 21 6 C 1S 0.00011 0.00062 22 1PX 0.00329 0.00184 23 1PY -0.00004 0.00045 24 1PZ -0.00061 -0.00205 25 7 O 1S -0.01557 0.07620 26 1PX -0.06429 0.15204 27 1PY -0.06093 0.11251 28 1PZ 0.11185 0.05331 29 8 S 1S 0.03021 0.01905 30 1PX 0.01960 0.18590 31 1PY -0.01602 0.09799 32 1PZ 0.00143 0.06670 33 1D 0 0.22154 -0.04803 34 1D+1 0.71720 0.21419 35 1D-1 0.56708 -0.21185 36 1D+2 -0.13717 0.78371 37 1D-2 -0.22554 -0.35290 38 9 O 1S -0.02154 -0.10666 39 1PX 0.09259 0.21974 40 1PY 0.01577 0.08764 41 1PZ -0.10895 0.07945 42 10 C 1S 0.00128 -0.00007 43 1PX 0.00017 0.00033 44 1PY 0.00052 -0.00023 45 1PZ 0.00006 0.00095 46 11 H 1S -0.00064 0.00045 47 12 H 1S -0.00082 0.00039 48 13 C 1S 0.00092 -0.00032 49 1PX 0.00037 0.00020 50 1PY -0.00132 0.00057 51 1PZ 0.00206 -0.00028 52 14 H 1S 0.00053 0.00008 53 15 H 1S -0.00027 -0.00008 54 16 H 1S 0.00503 0.00028 55 17 H 1S 0.00114 -0.00018 56 18 H 1S 0.00233 -0.00003 57 19 H 1S 0.00631 -0.00086 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12800 2 1PX -0.03860 0.85590 3 1PY -0.05936 -0.02067 0.99613 4 1PZ -0.02316 0.10046 0.08179 0.89712 5 2 C 1S -0.02702 -0.03160 -0.02424 0.01436 1.12157 6 1PX -0.01250 -0.15344 -0.04722 0.10415 0.04329 7 1PY 0.01798 0.03491 0.00817 -0.00933 0.05751 8 1PZ 0.02823 0.16988 0.08161 -0.14683 -0.01475 9 3 C 1S 0.29647 0.27199 -0.01013 0.41037 0.00012 10 1PX -0.26161 0.22198 0.14813 -0.64945 -0.00265 11 1PY 0.02772 0.05092 0.12801 -0.02691 -0.01287 12 1PZ -0.43083 -0.62364 -0.08726 -0.16087 0.00418 13 4 C 1S 0.00338 0.00467 -0.00376 -0.00883 0.29484 14 1PX 0.01657 0.04437 0.01271 -0.01822 -0.10469 15 1PY -0.00149 0.00370 0.00447 0.02013 0.41980 16 1PZ -0.00724 -0.05016 -0.03631 0.04600 -0.25265 17 5 C 1S -0.01034 0.01738 -0.02050 -0.00531 0.26720 18 1PX 0.00701 0.00661 0.02384 -0.00165 0.40126 19 1PY 0.01384 -0.02879 0.02054 0.00310 -0.02956 20 1PZ 0.00605 -0.00362 0.01599 0.00111 0.23239 21 6 C 1S 0.26397 -0.25816 0.39152 -0.07894 -0.01291 22 1PX 0.28218 -0.10780 0.39184 -0.13651 -0.00572 23 1PY -0.36387 0.36385 -0.38569 0.07416 -0.01663 24 1PZ 0.06382 -0.14441 0.05809 0.15163 -0.00551 25 7 O 1S -0.00137 0.06188 0.03368 -0.04864 0.00838 26 1PX -0.06473 -0.19652 -0.10853 0.18830 0.01149 27 1PY -0.04088 -0.13315 -0.04388 0.11012 -0.00623 28 1PZ 0.05663 0.21522 0.10361 -0.15406 -0.03084 29 8 S 1S 0.02113 0.08521 0.03864 -0.07199 0.01585 30 1PX -0.00464 -0.01099 -0.00061 0.00517 -0.06047 31 1PY -0.02249 0.03282 0.01490 -0.01049 0.02355 32 1PZ -0.03018 -0.07262 -0.02843 0.05656 0.12177 33 1D 0 0.00234 0.00694 0.00539 -0.00570 0.00667 34 1D+1 0.00196 -0.00958 -0.00838 0.00859 -0.02524 35 1D-1 -0.00326 -0.04415 -0.02225 0.03330 0.01017 36 1D+2 -0.00251 -0.00164 -0.00333 0.00304 0.00952 37 1D-2 -0.00026 -0.02256 -0.01332 0.01614 -0.00717 38 9 O 1S 0.00078 -0.00404 -0.00293 0.00438 0.00275 39 1PX 0.00194 0.02256 0.01156 -0.02053 0.02006 40 1PY 0.00664 -0.02011 -0.00986 0.01088 -0.00958 41 1PZ 0.01124 0.03907 0.01664 -0.03040 -0.05719 42 10 C 1S -0.01924 0.00524 -0.00335 0.01300 0.01854 43 1PX -0.01872 0.01969 -0.02013 -0.00128 0.02937 44 1PY 0.02634 0.00878 0.01611 -0.01046 0.00903 45 1PZ -0.01029 -0.03294 -0.03534 0.02585 0.00033 46 11 H 1S -0.02019 0.01084 -0.02121 0.00431 -0.00800 47 12 H 1S 0.05654 -0.04036 0.06027 -0.02044 0.00494 48 13 C 1S 0.01896 -0.02367 0.02527 0.00055 -0.01934 49 1PX 0.01274 0.01547 0.02306 -0.01828 -0.03277 50 1PY -0.02486 0.04066 -0.02746 -0.00539 0.00222 51 1PZ -0.00202 -0.05316 -0.01181 0.03207 -0.00957 52 14 H 1S 0.00486 0.00010 0.00750 -0.00283 0.05551 53 15 H 1S -0.00763 0.00691 -0.01155 0.00077 -0.01938 54 16 H 1S 0.57204 -0.16137 -0.65857 -0.41784 0.01052 55 17 H 1S -0.01711 -0.00824 -0.01196 -0.00289 0.03928 56 18 H 1S 0.04080 0.01988 -0.00604 0.06062 -0.02178 57 19 H 1S 0.01125 0.01258 0.00846 -0.00667 0.56363 6 7 8 9 10 6 1PX 1.06011 7 1PY 0.02665 1.07329 8 1PZ -0.05033 0.03879 1.09469 9 3 C 1S 0.00353 0.01405 0.00211 1.10465 10 1PX -0.04981 0.01827 0.06473 0.01529 1.12408 11 1PY -0.00665 0.03191 -0.01953 -0.06549 -0.02232 12 1PZ 0.04055 0.00964 -0.03760 0.03466 -0.07029 13 4 C 1S 0.10923 -0.42918 0.21846 0.28347 0.13194 14 1PX 0.34582 0.13674 -0.43962 -0.18204 0.30364 15 1PY 0.13121 -0.44415 0.31940 -0.41738 -0.19405 16 1PZ -0.33712 0.30471 0.28844 -0.17314 -0.32070 17 5 C 1S -0.39838 0.01459 -0.26270 -0.02010 0.00981 18 1PX -0.40372 0.03135 -0.41721 -0.00974 0.00260 19 1PY 0.04205 0.08674 0.02318 0.01067 0.00179 20 1PZ -0.41281 0.02416 -0.00882 -0.00793 0.05185 21 6 C 1S 0.02133 0.00741 0.02254 -0.00472 0.02098 22 1PX 0.01050 -0.00790 0.00892 -0.00582 0.01837 23 1PY 0.03672 0.01324 0.02233 0.00794 -0.02006 24 1PZ 0.01129 -0.00351 0.00541 -0.00013 -0.01695 25 7 O 1S 0.03065 -0.00004 -0.03564 -0.00107 -0.06639 26 1PX -0.01426 0.01300 0.00999 -0.00410 0.04139 27 1PY -0.01876 0.01084 0.03678 0.00117 0.01051 28 1PZ -0.03291 0.00995 0.04177 -0.01605 -0.02938 29 8 S 1S 0.05822 -0.02032 -0.07932 -0.00191 -0.00183 30 1PX -0.08121 0.02650 0.16103 -0.00228 0.05597 31 1PY 0.05485 0.01591 -0.08003 -0.00176 -0.08217 32 1PZ 0.23906 -0.05670 -0.31095 -0.00586 -0.14353 33 1D 0 0.01912 -0.00989 -0.00916 0.00238 0.01492 34 1D+1 -0.04784 0.01548 0.07050 0.00378 0.02731 35 1D-1 0.00662 0.00924 -0.00952 0.00162 0.00874 36 1D+2 0.00302 -0.00714 -0.02342 0.00208 -0.01682 37 1D-2 -0.01649 0.00125 0.02894 -0.00057 0.01224 38 9 O 1S -0.00486 -0.00085 -0.00644 0.00147 -0.00175 39 1PX 0.06039 -0.01222 -0.06102 -0.00369 -0.01762 40 1PY -0.01157 -0.00932 0.02107 0.00035 0.04765 41 1PZ -0.09709 0.02013 0.13788 0.00109 0.08181 42 10 C 1S -0.03250 0.00020 -0.01248 0.01939 -0.00403 43 1PX -0.02432 -0.00210 -0.03857 0.03457 -0.06693 44 1PY 0.00095 -0.00099 -0.01635 0.00337 -0.03142 45 1PZ -0.05004 0.00980 0.03827 -0.01691 0.12536 46 11 H 1S 0.01146 0.00173 0.00936 0.00448 -0.00272 47 12 H 1S -0.00359 -0.00154 -0.00649 -0.00689 0.00270 48 13 C 1S 0.00640 -0.01339 0.00687 0.00293 -0.00232 49 1PX 0.00164 0.00246 0.04708 0.00379 0.01137 50 1PY -0.02062 -0.00305 -0.00968 -0.00549 0.00581 51 1PZ 0.03379 0.00078 -0.03467 -0.00141 -0.02633 52 14 H 1S -0.06163 0.00978 -0.04187 -0.00190 0.00606 53 15 H 1S 0.02080 -0.00047 0.01096 -0.00092 -0.00447 54 16 H 1S 0.00283 -0.00370 -0.00688 -0.02061 0.01549 55 17 H 1S 0.00142 -0.05076 0.04200 0.57364 0.29145 56 18 H 1S -0.00245 0.02216 -0.01155 -0.01909 -0.00394 57 19 H 1S 0.30483 0.68818 0.26737 0.04519 0.02073 11 12 13 14 15 11 1PY 1.06637 12 1PZ -0.03616 1.05869 13 4 C 1S 0.42362 0.20383 1.11121 14 1PX -0.21520 -0.33554 0.03661 0.96946 15 1PY -0.45918 -0.27278 -0.00335 -0.00216 0.95409 16 1PZ -0.23621 0.17566 0.06540 0.09033 0.00474 17 5 C 1S -0.01548 -0.00633 -0.00171 -0.00115 -0.00647 18 1PX -0.01623 -0.02018 -0.00421 -0.00353 -0.01530 19 1PY 0.00425 -0.01011 0.00062 0.02040 0.00119 20 1PZ -0.00282 -0.04070 0.00157 -0.01680 0.00079 21 6 C 1S -0.01057 0.01364 -0.02209 0.01963 0.00451 22 1PX -0.00629 0.02077 -0.01459 0.00132 0.01265 23 1PY 0.01548 -0.02227 0.00335 -0.03429 -0.01764 24 1PZ 0.01081 0.00768 -0.00972 0.03093 -0.00903 25 7 O 1S -0.00887 0.04817 -0.00371 -0.00783 0.00050 26 1PX 0.00813 -0.02905 0.00247 0.06888 -0.00668 27 1PY 0.00175 -0.00875 0.00152 0.05389 -0.00162 28 1PZ -0.00795 0.03293 -0.02320 -0.11075 -0.00090 29 8 S 1S -0.00105 0.00453 -0.00141 -0.07378 0.00662 30 1PX 0.00364 -0.03880 -0.00239 -0.00406 0.00073 31 1PY -0.01518 0.05988 -0.01364 -0.05080 0.00076 32 1PZ -0.01032 0.13223 0.01953 0.09568 0.00265 33 1D 0 0.00252 -0.01426 0.00555 0.00087 0.00642 34 1D+1 0.00317 -0.02762 -0.00277 -0.00363 -0.00302 35 1D-1 0.00160 -0.01157 -0.00092 0.03297 -0.00335 36 1D+2 -0.00232 0.00852 0.00165 0.01686 0.00060 37 1D-2 0.00192 -0.00905 0.00278 0.01578 0.00067 38 9 O 1S 0.00062 -0.00175 -0.00095 0.00424 -0.00082 39 1PX -0.00311 0.02358 0.00522 -0.01666 0.00480 40 1PY 0.00680 -0.03263 0.00939 0.01008 0.00269 41 1PZ 0.00632 -0.07011 -0.01446 -0.07339 -0.00134 42 10 C 1S 0.00373 -0.03515 0.00406 -0.00218 0.00089 43 1PX -0.00225 -0.01401 0.00729 -0.01411 0.00059 44 1PY -0.00147 0.01615 0.00162 -0.00460 0.00099 45 1PZ 0.01056 -0.06966 0.00258 0.01755 -0.00390 46 11 H 1S 0.00260 -0.00590 -0.00130 -0.00189 -0.00192 47 12 H 1S -0.00346 0.01462 -0.00205 0.00430 0.00215 48 13 C 1S 0.00010 0.00080 0.02062 0.00197 0.02489 49 1PX 0.00112 -0.00818 0.02908 -0.06169 0.03950 50 1PY -0.00277 -0.00479 -0.01468 -0.02468 -0.01776 51 1PZ -0.00073 0.01997 -0.01710 0.11515 -0.02988 52 14 H 1S -0.00187 -0.00541 -0.00622 -0.00339 -0.00762 53 15 H 1S -0.00026 0.00488 0.00380 -0.00052 0.00338 54 16 H 1S -0.00109 0.02348 0.04498 -0.03044 -0.05432 55 17 H 1S -0.68509 0.26799 -0.01434 0.01582 0.00502 56 18 H 1S -0.02088 -0.01343 0.57070 0.54107 -0.00749 57 19 H 1S 0.05781 0.02270 -0.01247 -0.00919 -0.00265 16 17 18 19 20 16 1PZ 0.96209 17 5 C 1S 0.02172 1.08530 18 1PX 0.03441 -0.00222 0.93229 19 1PY -0.00416 -0.00929 -0.00450 0.94339 20 1PZ 0.01197 -0.00434 -0.00799 -0.00211 0.93958 21 6 C 1S 0.00119 0.27422 -0.16509 -0.40788 -0.17159 22 1PX 0.01044 0.15402 0.03938 -0.19769 -0.14831 23 1PY 0.02620 0.40843 -0.22198 -0.47091 -0.26608 24 1PZ -0.02070 0.17201 -0.16061 -0.25257 0.10169 25 7 O 1S 0.01319 -0.00315 -0.00240 0.00240 0.00026 26 1PX -0.06666 0.02067 0.02188 -0.00480 -0.00118 27 1PY -0.04929 -0.00111 0.00662 -0.00151 -0.00212 28 1PZ 0.11836 -0.02079 -0.02335 0.00806 0.00288 29 8 S 1S 0.06501 -0.01453 -0.01117 0.00364 -0.00728 30 1PX 0.01085 -0.02224 -0.04352 0.00540 0.03364 31 1PY 0.06677 -0.00229 0.00486 0.00830 -0.01321 32 1PZ -0.10414 0.01310 0.02570 -0.00460 -0.01230 33 1D 0 -0.00869 -0.00590 -0.00778 0.00087 0.00117 34 1D+1 0.00822 -0.00073 -0.00751 0.00031 0.00489 35 1D-1 -0.02869 0.00605 0.01043 -0.00183 -0.00229 36 1D+2 -0.01733 0.00941 0.01620 -0.00329 -0.00489 37 1D-2 -0.01768 0.00029 -0.00225 -0.00167 0.00445 38 9 O 1S -0.00557 0.00733 0.01073 -0.00175 -0.00476 39 1PX 0.01433 -0.01488 -0.01198 0.00489 -0.00800 40 1PY -0.01858 -0.00067 -0.00437 -0.00299 0.00486 41 1PZ 0.07581 -0.01472 -0.02738 0.00328 0.01428 42 10 C 1S -0.00086 -0.01139 0.00812 0.01054 0.00544 43 1PX 0.00928 -0.01357 0.00635 0.02351 0.00320 44 1PY 0.00367 -0.02351 0.00142 0.02385 0.00262 45 1PZ -0.02167 -0.00824 -0.00339 0.00943 0.01365 46 11 H 1S 0.00239 0.05356 -0.02925 -0.06494 -0.02893 47 12 H 1S -0.00138 -0.01741 0.00926 0.02096 0.00932 48 13 C 1S -0.02465 0.33246 -0.23142 0.43345 -0.07303 49 1PX 0.02761 0.24132 0.19434 0.36096 -0.39928 50 1PY 0.03867 -0.45975 0.36230 -0.40648 -0.01097 51 1PZ -0.08366 0.07239 -0.39459 -0.01407 0.68130 52 14 H 1S 0.01233 -0.00815 -0.01129 -0.01651 -0.00695 53 15 H 1S -0.00506 -0.00789 0.01688 0.00156 0.01346 54 16 H 1S -0.02063 0.03911 -0.02200 -0.05027 -0.01917 55 17 H 1S -0.00163 0.00539 0.00403 -0.00336 0.00523 56 18 H 1S 0.58651 0.04557 0.06103 -0.00535 0.02662 57 19 H 1S 0.02018 -0.01211 -0.01555 0.01203 -0.00222 21 22 23 24 25 21 6 C 1S 1.10002 22 1PX 0.01743 0.96570 23 1PY 0.00375 0.00335 0.96931 24 1PZ 0.01122 -0.00331 -0.00394 0.97304 25 7 O 1S -0.00968 -0.01320 0.00149 0.00909 1.88900 26 1PX 0.01328 -0.01442 -0.01216 0.03090 -0.10074 27 1PY -0.00869 0.00568 0.00944 -0.01562 -0.17354 28 1PZ -0.01206 -0.00988 0.00645 0.00586 -0.09107 29 8 S 1S -0.00070 0.00400 -0.00226 -0.00400 0.04464 30 1PX 0.00689 0.00036 -0.01748 0.00900 -0.15195 31 1PY -0.01494 -0.02695 0.01055 0.01292 -0.29178 32 1PZ -0.01866 -0.03156 0.00850 0.01670 -0.06398 33 1D 0 0.00261 0.00276 -0.00499 0.00058 -0.04639 34 1D+1 0.00210 0.00482 0.00155 -0.00432 0.03753 35 1D-1 0.00312 0.00537 -0.00172 -0.00303 0.04915 36 1D+2 -0.00570 -0.00192 0.00942 -0.00428 -0.00694 37 1D-2 -0.00138 0.00066 0.00146 -0.00156 0.09142 38 9 O 1S 0.00036 0.00239 0.00368 -0.00322 0.04103 39 1PX -0.00372 -0.00642 -0.00509 0.00418 -0.05453 40 1PY 0.00809 0.00973 -0.00930 0.00007 0.09879 41 1PZ 0.00904 0.01381 -0.00977 -0.00512 -0.01577 42 10 C 1S 0.33159 -0.43338 -0.04431 -0.23916 0.00379 43 1PX 0.45594 -0.26397 0.00654 -0.62339 -0.00379 44 1PY 0.05554 0.00352 0.15487 -0.17289 -0.00445 45 1PZ 0.24850 -0.61859 -0.16058 0.58003 0.02065 46 11 H 1S -0.00876 0.01473 -0.01345 0.00278 0.00077 47 12 H 1S -0.00681 0.00589 0.01517 0.00845 -0.00225 48 13 C 1S -0.01253 -0.00264 -0.01636 -0.00449 0.00137 49 1PX 0.00788 0.00585 -0.00421 -0.00504 -0.00571 50 1PY 0.02846 0.02022 0.02941 0.01766 -0.00377 51 1PZ 0.00629 0.00068 0.00585 0.01072 0.01146 52 14 H 1S -0.01736 -0.00767 -0.02226 -0.00836 -0.00080 53 15 H 1S 0.05386 0.02315 0.06866 0.02654 0.00006 54 16 H 1S -0.02186 -0.02403 0.02702 -0.01489 -0.00320 55 17 H 1S 0.04525 0.04517 -0.05098 0.00349 0.00462 56 18 H 1S 0.00439 0.00302 -0.00303 0.00418 0.00413 57 19 H 1S 0.04077 0.01948 0.05095 0.02017 0.00406 26 27 28 29 30 26 1PX 1.56510 27 1PY -0.17896 1.57756 28 1PZ 0.01231 -0.03356 1.59247 29 8 S 1S 0.16763 0.10091 0.05742 1.87622 30 1PX 0.22910 -0.39349 -0.14683 -0.12415 0.78375 31 1PY -0.50834 -0.38144 -0.29966 0.22292 -0.05922 32 1PZ -0.14535 -0.21179 0.50460 -0.08095 0.00708 33 1D 0 0.00571 -0.13031 -0.15471 0.07071 -0.05967 34 1D+1 -0.03333 0.18618 -0.12493 -0.06515 0.05624 35 1D-1 0.08808 0.12653 -0.10676 -0.04751 0.00989 36 1D+2 -0.26787 0.14063 -0.04428 -0.07082 0.10688 37 1D-2 0.03285 0.30052 0.13747 -0.12443 0.00033 38 9 O 1S -0.05431 0.09274 -0.00492 0.06778 0.34652 39 1PX 0.11434 -0.11892 0.10141 -0.17777 -0.59306 40 1PY 0.22664 0.07451 0.13131 -0.10127 -0.09109 41 1PZ 0.12193 -0.00800 -0.21988 -0.02924 -0.37017 42 10 C 1S -0.00867 -0.00070 0.00930 0.00299 -0.00447 43 1PX 0.02632 0.00056 -0.01648 -0.01039 0.00193 44 1PY 0.01529 0.00102 -0.01222 -0.00608 0.00409 45 1PZ -0.07825 -0.00108 0.05622 0.02909 -0.01958 46 11 H 1S -0.00233 -0.00021 0.00166 0.00025 -0.00139 47 12 H 1S 0.00341 0.00037 -0.00497 -0.00081 0.00268 48 13 C 1S -0.00291 -0.00029 0.00358 0.00365 -0.00312 49 1PX 0.01868 -0.00277 0.00486 -0.01707 0.01110 50 1PY 0.01118 -0.00041 -0.00463 -0.01197 0.00627 51 1PZ -0.03627 0.00373 -0.00048 0.03437 -0.01914 52 14 H 1S 0.00314 0.00098 -0.00381 -0.00238 -0.00194 53 15 H 1S -0.00036 -0.00025 -0.00019 0.00132 -0.00163 54 16 H 1S -0.00765 -0.00724 -0.00371 0.00612 -0.00829 55 17 H 1S -0.01147 -0.00716 0.01701 0.00837 -0.00132 56 18 H 1S -0.00275 -0.00136 0.00621 0.00700 -0.00710 57 19 H 1S 0.01101 0.01463 -0.00029 -0.00092 0.00117 31 32 33 34 35 31 1PY 0.86212 32 1PZ -0.01606 0.82468 33 1D 0 0.08999 -0.00728 0.05993 34 1D+1 -0.06497 0.03878 -0.01319 0.09245 35 1D-1 -0.03900 -0.02839 -0.01188 0.03892 0.03759 36 1D+2 0.00608 0.03289 -0.03909 0.04255 0.00365 37 1D-2 -0.07623 0.01274 -0.07762 0.05707 0.05213 38 9 O 1S 0.00752 0.10622 -0.04695 0.05777 0.01614 39 1PX 0.05819 -0.38419 0.09427 -0.23825 -0.07326 40 1PY 0.53975 -0.05703 -0.07409 0.02246 0.11414 41 1PZ -0.00313 0.47038 0.17450 0.18025 0.04165 42 10 C 1S 0.00344 0.00235 -0.00086 -0.00081 -0.00185 43 1PX -0.01180 0.01306 -0.00142 -0.00043 0.00555 44 1PY -0.00943 0.00263 0.00034 0.00036 0.00385 45 1PZ 0.03620 -0.01286 -0.00069 -0.00151 -0.01608 46 11 H 1S 0.00153 0.00003 -0.00041 0.00015 -0.00053 47 12 H 1S -0.00445 -0.00374 0.00096 0.00047 0.00138 48 13 C 1S 0.00146 0.00425 0.00049 -0.00037 -0.00117 49 1PX -0.00740 -0.04104 -0.00509 0.01076 0.00101 50 1PY -0.00539 -0.01593 -0.00232 0.00350 0.00210 51 1PZ 0.01603 0.06765 0.00899 -0.01679 -0.00448 52 14 H 1S -0.00109 0.00048 -0.00068 -0.00017 0.00149 53 15 H 1S 0.00134 0.00138 0.00018 -0.00017 -0.00030 54 16 H 1S -0.02601 -0.00591 -0.00215 0.00469 0.00618 55 17 H 1S -0.00081 0.00291 0.00018 -0.00225 -0.00364 56 18 H 1S 0.00594 0.01426 -0.00159 -0.00126 -0.00024 57 19 H 1S 0.01251 0.01314 -0.00078 0.00289 0.01001 36 37 38 39 40 36 1D+2 0.10784 37 1D-2 0.03335 0.16559 38 9 O 1S 0.07978 0.04484 1.87575 39 1PX -0.21446 -0.16069 0.24972 1.44265 40 1PY -0.09435 0.33908 0.03280 -0.08884 1.66684 41 1PZ -0.15775 -0.06826 0.07564 -0.05149 -0.00531 42 10 C 1S 0.00135 -0.00027 0.00045 0.00052 -0.00223 43 1PX -0.00147 0.00241 0.00034 -0.00435 0.00728 44 1PY -0.00143 0.00134 -0.00012 -0.00237 0.00539 45 1PZ 0.00733 -0.00510 0.00083 0.01052 -0.02227 46 11 H 1S 0.00069 -0.00005 0.00027 -0.00041 -0.00110 47 12 H 1S -0.00103 0.00018 -0.00016 -0.00058 0.00257 48 13 C 1S -0.00075 -0.00025 -0.00006 0.00177 -0.00087 49 1PX 0.00188 0.00229 0.00332 -0.02361 0.00019 50 1PY 0.00239 0.00137 0.00155 -0.01043 0.00096 51 1PZ -0.00563 -0.00432 -0.00626 0.04161 -0.00153 52 14 H 1S 0.00147 0.00027 0.00090 -0.00241 0.00037 53 15 H 1S -0.00009 -0.00014 0.00003 0.00081 -0.00015 54 16 H 1S 0.00022 0.00748 0.00194 -0.00190 0.00920 55 17 H 1S -0.00084 -0.00114 -0.00087 0.00387 -0.00024 56 18 H 1S 0.00061 -0.00208 0.00051 0.00300 -0.00443 57 19 H 1S -0.00461 0.00216 -0.00003 0.00054 -0.00507 41 42 43 44 45 41 1PZ 1.64342 42 10 C 1S -0.00150 1.12359 43 1PX -0.00706 -0.05741 1.03872 44 1PY -0.00133 -0.00699 -0.02434 1.14751 45 1PZ 0.00617 -0.03326 0.00213 0.01678 1.01778 46 11 H 1S -0.00058 0.55697 -0.24045 -0.71792 -0.28341 47 12 H 1S 0.00221 0.55482 -0.49435 0.63006 -0.11250 48 13 C 1S -0.00125 -0.01891 0.00496 -0.01668 0.00169 49 1PX 0.01749 0.01722 -0.07306 -0.01179 0.12014 50 1PY 0.00551 0.00601 -0.01304 -0.00937 0.03577 51 1PZ -0.02685 0.00460 0.08679 0.05181 -0.20019 52 14 H 1S -0.00169 0.00063 0.00307 0.01121 0.00322 53 15 H 1S -0.00059 0.00696 -0.00266 0.00514 -0.00231 54 16 H 1S 0.00159 -0.00895 -0.01306 -0.00867 0.01279 55 17 H 1S 0.00069 -0.00505 -0.01086 0.00038 0.00241 56 18 H 1S -0.00211 0.00453 0.00834 0.00185 -0.00423 57 19 H 1S -0.00387 -0.00617 -0.00933 -0.00431 0.00006 46 47 48 49 50 46 11 H 1S 0.84181 47 12 H 1S 0.00391 0.83967 48 13 C 1S 0.00653 0.00138 1.12079 49 1PX -0.00674 -0.00627 -0.02804 1.11315 50 1PY 0.00071 -0.01050 0.05686 0.04302 1.06561 51 1PZ -0.00149 -0.00375 -0.01155 0.02743 0.02325 52 14 H 1S -0.00154 0.03853 0.55576 -0.68876 0.04976 53 15 H 1S 0.00629 -0.00187 0.55656 0.29610 0.68422 54 16 H 1S 0.01791 0.00190 -0.00759 -0.00411 0.01060 55 17 H 1S -0.00384 0.01047 0.00478 0.00636 -0.00394 56 18 H 1S -0.00052 0.00059 -0.00647 -0.01322 0.00608 57 19 H 1S 0.00952 -0.00312 -0.00962 -0.00158 0.00954 51 52 53 54 55 51 1PZ 1.10125 52 14 H 1S -0.41900 0.83810 53 15 H 1S 0.31164 0.00806 0.83868 54 16 H 1S 0.00176 -0.00334 0.00977 0.85486 55 17 H 1S -0.00487 0.00082 -0.00055 -0.01192 0.82742 56 18 H 1S 0.00709 0.01047 -0.00354 -0.01485 -0.01246 57 19 H 1S 0.00161 0.00487 0.01705 0.00889 -0.00952 56 57 56 18 H 1S 0.85344 57 19 H 1S -0.01421 0.82859 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12800 2 1PX 0.00000 0.85590 3 1PY 0.00000 0.00000 0.99613 4 1PZ 0.00000 0.00000 0.00000 0.89712 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12157 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.06011 7 1PY 0.00000 1.07329 8 1PZ 0.00000 0.00000 1.09469 9 3 C 1S 0.00000 0.00000 0.00000 1.10465 10 1PX 0.00000 0.00000 0.00000 0.00000 1.12408 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.06637 12 1PZ 0.00000 1.05869 13 4 C 1S 0.00000 0.00000 1.11121 14 1PX 0.00000 0.00000 0.00000 0.96946 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95409 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.96209 17 5 C 1S 0.00000 1.08530 18 1PX 0.00000 0.00000 0.93229 19 1PY 0.00000 0.00000 0.00000 0.94339 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.93958 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 6 C 1S 1.10002 22 1PX 0.00000 0.96570 23 1PY 0.00000 0.00000 0.96931 24 1PZ 0.00000 0.00000 0.00000 0.97304 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.88900 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.56510 27 1PY 0.00000 1.57756 28 1PZ 0.00000 0.00000 1.59247 29 8 S 1S 0.00000 0.00000 0.00000 1.87622 30 1PX 0.00000 0.00000 0.00000 0.00000 0.78375 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 0.86212 32 1PZ 0.00000 0.82468 33 1D 0 0.00000 0.00000 0.05993 34 1D+1 0.00000 0.00000 0.00000 0.09245 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.03759 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D+2 0.10784 37 1D-2 0.00000 0.16559 38 9 O 1S 0.00000 0.00000 1.87575 39 1PX 0.00000 0.00000 0.00000 1.44265 40 1PY 0.00000 0.00000 0.00000 0.00000 1.66684 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.64342 42 10 C 1S 0.00000 1.12359 43 1PX 0.00000 0.00000 1.03872 44 1PY 0.00000 0.00000 0.00000 1.14751 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01778 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 11 H 1S 0.84181 47 12 H 1S 0.00000 0.83967 48 13 C 1S 0.00000 0.00000 1.12079 49 1PX 0.00000 0.00000 0.00000 1.11315 50 1PY 0.00000 0.00000 0.00000 0.00000 1.06561 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PZ 1.10125 52 14 H 1S 0.00000 0.83810 53 15 H 1S 0.00000 0.00000 0.83868 54 16 H 1S 0.00000 0.00000 0.00000 0.85486 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 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 0.85344 57 19 H 1S 0.00000 0.82859 Gross orbital populations: 1 1 1 C 1S 1.12800 2 1PX 0.85590 3 1PY 0.99613 4 1PZ 0.89712 5 2 C 1S 1.12157 6 1PX 1.06011 7 1PY 1.07329 8 1PZ 1.09469 9 3 C 1S 1.10465 10 1PX 1.12408 11 1PY 1.06637 12 1PZ 1.05869 13 4 C 1S 1.11121 14 1PX 0.96946 15 1PY 0.95409 16 1PZ 0.96209 17 5 C 1S 1.08530 18 1PX 0.93229 19 1PY 0.94339 20 1PZ 0.93958 21 6 C 1S 1.10002 22 1PX 0.96570 23 1PY 0.96931 24 1PZ 0.97304 25 7 O 1S 1.88900 26 1PX 1.56510 27 1PY 1.57756 28 1PZ 1.59247 29 8 S 1S 1.87622 30 1PX 0.78375 31 1PY 0.86212 32 1PZ 0.82468 33 1D 0 0.05993 34 1D+1 0.09245 35 1D-1 0.03759 36 1D+2 0.10784 37 1D-2 0.16559 38 9 O 1S 1.87575 39 1PX 1.44265 40 1PY 1.66684 41 1PZ 1.64342 42 10 C 1S 1.12359 43 1PX 1.03872 44 1PY 1.14751 45 1PZ 1.01778 46 11 H 1S 0.84181 47 12 H 1S 0.83967 48 13 C 1S 1.12079 49 1PX 1.11315 50 1PY 1.06561 51 1PZ 1.10125 52 14 H 1S 0.83810 53 15 H 1S 0.83868 54 16 H 1S 0.85486 55 17 H 1S 0.82742 56 18 H 1S 0.85344 57 19 H 1S 0.82859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.353795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.900556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008063 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624139 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810157 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.628659 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839665 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.400797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854860 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 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 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828594 Mulliken charges: 1 1 C 0.122856 2 C -0.349663 3 C -0.353795 4 C 0.003143 5 C 0.099444 6 C -0.008063 7 O -0.624139 8 S 1.189843 9 O -0.628659 10 C -0.327610 11 H 0.158192 12 H 0.160335 13 C -0.400797 14 H 0.161900 15 H 0.161325 16 H 0.145140 17 H 0.172583 18 H 0.146560 19 H 0.171406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267996 2 C -0.178258 3 C -0.181212 4 C 0.149703 5 C 0.099444 6 C -0.008063 7 O -0.624139 8 S 1.189843 9 O -0.628659 10 C -0.009083 13 C -0.077572 APT charges: 1 1 C 0.339034 2 C -0.612451 3 C -0.744516 4 C 0.309575 5 C 0.219221 6 C -0.023482 7 O -0.566543 8 S 1.275742 9 O -0.761971 10 C -0.397973 11 H 0.215830 12 H 0.166720 13 C -0.519335 14 H 0.170391 15 H 0.218237 16 H 0.145219 17 H 0.217043 18 H 0.163263 19 H 0.185966 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484253 2 C -0.426484 3 C -0.527473 4 C 0.472839 5 C 0.219221 6 C -0.023482 7 O -0.566543 8 S 1.275742 9 O -0.761971 10 C -0.015423 13 C -0.130707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4718 Y= 0.3406 Z= 0.0820 Tot= 2.4965 N-N= 3.477643886828D+02 E-N=-6.237563785529D+02 KE=-3.449015406130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928011 2 O -1.109365 -1.039631 3 O -1.070094 -0.910595 4 O -1.018426 -1.022804 5 O -0.994986 -1.003382 6 O -0.902396 -0.909157 7 O -0.850850 -0.862411 8 O -0.774916 -0.775784 9 O -0.749840 -0.639446 10 O -0.719562 -0.713604 11 O -0.636348 -0.628316 12 O -0.612124 -0.580068 13 O -0.603509 -0.608258 14 O -0.586154 -0.493982 15 O -0.547647 -0.401843 16 O -0.543858 -0.468379 17 O -0.528225 -0.520649 18 O -0.521182 -0.435169 19 O -0.514935 -0.520522 20 O -0.494118 -0.478171 21 O -0.473591 -0.384973 22 O -0.457186 -0.441283 23 O -0.444280 -0.383569 24 O -0.437598 -0.394464 25 O -0.426635 -0.333306 26 O -0.405886 -0.387294 27 O -0.375550 -0.363675 28 O -0.350535 -0.278879 29 O -0.314147 -0.337451 30 V -0.032857 -0.297194 31 V -0.015029 -0.161476 32 V 0.014969 -0.156360 33 V 0.024364 -0.268664 34 V 0.047546 -0.207694 35 V 0.079095 -0.202458 36 V 0.097068 -0.080011 37 V 0.130785 -0.220402 38 V 0.134655 -0.223534 39 V 0.148247 -0.239207 40 V 0.163244 -0.183418 41 V 0.169337 -0.213333 42 V 0.184622 -0.243099 43 V 0.193214 -0.210234 44 V 0.202726 -0.185522 45 V 0.207502 -0.241330 46 V 0.209046 -0.240920 47 V 0.211135 -0.227794 48 V 0.215974 -0.239433 49 V 0.219404 -0.240667 50 V 0.221917 -0.234886 51 V 0.226233 -0.247097 52 V 0.233681 -0.249050 53 V 0.269962 -0.070475 54 V 0.280093 -0.125987 55 V 0.285778 -0.105898 56 V 0.291388 -0.109247 57 V 0.322451 -0.042691 Total kinetic energy from orbitals=-3.449015406130D+01 Exact polarizability: 120.751 11.405 119.326 18.436 3.483 76.828 Approx polarizability: 95.259 15.561 98.082 20.931 3.372 65.962 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 --- -453.4697 -1.2708 -0.9156 -0.1859 0.2789 0.4784 Low frequencies --- 1.7222 57.4193 91.8977 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2418801 41.3858520 34.4378508 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 -- -453.4697 57.4193 91.8977 Red. masses -- 9.1998 3.7858 7.4136 Frc consts -- 1.1146 0.0074 0.0369 IR Inten -- 35.5244 0.1067 6.8404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.09 -0.10 -0.11 0.06 4 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 5 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 6 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 7 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 8 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 9 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 1 -0.04 0.02 0.03 -0.21 -0.08 0.35 0.01 0.12 -0.08 12 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 13 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 14 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 17 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 18 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 19 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 4 5 6 A A A Frequencies -- 145.7919 175.8373 222.9851 Red. masses -- 6.3129 10.7402 5.6717 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2274 6.3253 16.4895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 2 6 0.01 0.01 -0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 -0.13 0.02 -0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 4 6 -0.07 0.01 -0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 5 6 -0.04 0.03 -0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 6 6 -0.06 0.04 -0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 7 8 0.23 -0.17 0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 8 16 0.14 -0.10 -0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 9 8 0.09 0.22 0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 10 6 -0.19 0.03 0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 11 1 -0.26 0.03 0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 12 1 -0.24 0.02 0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 13 6 -0.15 0.01 0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 14 1 -0.23 0.01 0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 15 1 -0.16 -0.01 0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 16 1 -0.06 0.05 -0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 17 1 -0.19 0.01 -0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 18 1 -0.08 0.00 -0.08 -0.33 -0.04 0.25 -0.19 0.01 0.21 19 1 0.07 0.01 -0.19 -0.16 -0.02 0.15 -0.23 0.06 0.35 7 8 9 A A A Frequencies -- 261.7341 307.3481 329.2941 Red. masses -- 4.4657 12.7283 2.6949 Frc consts -- 0.1802 0.7084 0.1722 IR Inten -- 0.1891 57.4730 7.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 4 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 5 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 6 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 7 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 8 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 9 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 12 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 13 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 14 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 15 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 16 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 17 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 18 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 -0.07 -0.02 0.10 19 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 10 11 12 A A A Frequencies -- 340.1210 402.0450 429.1112 Red. masses -- 11.7607 2.5724 3.0370 Frc consts -- 0.8016 0.2450 0.3295 IR Inten -- 81.9724 0.1829 7.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 4 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 5 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 6 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 7 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 8 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 9 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 10 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 11 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 12 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 14 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 15 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 16 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 17 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 18 1 0.17 -0.11 -0.13 -0.25 0.16 0.25 -0.12 0.02 0.12 19 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 13 14 15 A A A Frequencies -- 454.9116 492.4587 550.1920 Red. masses -- 2.7979 3.6327 3.5544 Frc consts -- 0.3411 0.5191 0.6339 IR Inten -- 7.3173 3.6200 2.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 4 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 5 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 6 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 7 8 0.00 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 8 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 9 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 11 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 12 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 13 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 14 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 15 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 17 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 18 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 19 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 16 17 18 A A A Frequencies -- 599.2427 604.6282 721.5784 Red. masses -- 1.1495 1.4048 3.4744 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.4907 4.0349 4.1128 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 2 6 -0.04 0.00 0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 4 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 5 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 7 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 11 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 12 1 0.16 0.08 -0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 13 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 14 1 -0.32 -0.08 0.51 0.21 0.04 -0.30 -0.04 0.01 0.02 15 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 16 1 0.08 0.03 -0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 17 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 18 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 19 1 -0.12 0.00 0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 19 20 21 A A A Frequencies -- 783.7310 824.2778 840.9495 Red. masses -- 1.3368 5.2219 3.0404 Frc consts -- 0.4838 2.0904 1.2669 IR Inten -- 115.7193 0.1225 1.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.09 0.10 0.14 -0.04 0.18 0.03 2 6 0.00 -0.02 0.01 0.06 0.21 0.02 -0.12 -0.05 -0.09 3 6 -0.06 -0.02 0.03 0.11 -0.27 0.13 -0.05 0.02 0.01 4 6 -0.03 0.01 0.04 -0.19 0.01 -0.24 -0.06 0.02 -0.04 5 6 0.01 0.01 -0.02 0.04 -0.04 0.15 -0.02 -0.15 -0.03 6 6 0.01 -0.01 -0.02 -0.04 0.08 -0.15 0.09 0.11 0.05 7 8 0.03 0.07 0.06 0.00 0.00 -0.02 -0.01 -0.01 0.00 8 16 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 -0.01 -0.14 0.02 -0.06 0.13 0.07 0.09 11 1 -0.01 0.01 -0.02 -0.08 -0.07 0.06 0.40 -0.10 0.21 12 1 -0.02 0.00 0.06 -0.29 -0.12 -0.08 -0.01 -0.10 -0.02 13 6 0.00 0.01 0.00 0.09 -0.08 0.04 0.04 -0.18 -0.01 14 1 -0.04 -0.01 0.05 0.11 -0.30 -0.06 0.06 0.08 0.05 15 1 -0.01 0.02 -0.02 -0.02 0.02 -0.13 0.33 -0.33 0.12 16 1 0.40 0.15 -0.34 0.16 0.19 -0.04 -0.21 0.22 0.02 17 1 0.41 0.04 -0.31 0.25 -0.16 0.19 0.14 -0.01 -0.29 18 1 0.32 -0.04 -0.28 -0.27 0.14 -0.14 0.07 0.14 -0.16 19 1 0.31 -0.01 -0.36 0.03 0.12 0.25 -0.31 0.02 -0.04 22 23 24 A A A Frequencies -- 863.5545 920.1853 945.9424 Red. masses -- 2.6209 1.4090 1.5572 Frc consts -- 1.1515 0.7029 0.8210 IR Inten -- 4.6690 4.4327 7.6727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 4 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 5 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 6 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 7 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 8 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 9 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 10 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 12 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 13 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 14 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 15 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 16 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 17 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 18 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 19 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 25 26 27 A A A Frequencies -- 950.0980 981.7998 988.0871 Red. masses -- 1.5577 1.6253 1.5652 Frc consts -- 0.8285 0.9230 0.9004 IR Inten -- 3.4878 13.2908 44.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 2 6 -0.09 -0.07 -0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 3 6 0.01 0.03 -0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 4 6 -0.05 0.02 0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 5 6 0.04 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 7 8 0.01 0.02 0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 8 16 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 9 8 -0.02 0.00 -0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 10 6 0.02 -0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 11 1 -0.12 0.06 -0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 12 1 0.14 0.10 0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 13 6 0.12 0.04 0.08 0.04 0.01 0.01 0.02 0.01 0.00 14 1 0.07 -0.65 -0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 15 1 -0.42 0.31 -0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 16 1 -0.14 -0.03 0.12 0.35 0.21 -0.41 -0.37 -0.20 0.41 17 1 -0.05 0.03 0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 18 1 0.16 0.15 -0.19 -0.39 0.10 0.36 -0.35 0.03 0.31 19 1 -0.19 -0.03 0.00 0.20 0.04 -0.41 0.20 0.01 -0.28 28 29 30 A A A Frequencies -- 1026.0022 1039.1567 1137.2947 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1704 115.9286 13.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 5 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 6 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 11 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 12 1 -0.09 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 13 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 14 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 15 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 16 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 17 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 18 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 19 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 31 32 33 A A A Frequencies -- 1146.7170 1160.5785 1182.5731 Red. masses -- 1.4846 11.1947 1.0784 Frc consts -- 1.1502 8.8841 0.8885 IR Inten -- 40.8527 200.9841 2.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.05 -0.09 0.00 0.05 0.02 0.01 0.02 2 6 0.04 0.06 0.01 0.00 0.05 0.02 0.02 -0.02 0.01 3 6 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.02 -0.01 4 6 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 5 6 -0.07 -0.03 -0.05 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 6 6 0.02 -0.10 0.00 0.02 -0.04 -0.02 0.00 0.03 0.00 7 8 0.00 0.01 0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 8 16 -0.02 -0.01 -0.01 0.33 0.14 0.11 0.00 0.00 0.00 9 8 0.04 0.00 0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 10 6 0.01 0.05 0.02 0.01 0.02 0.01 0.01 0.00 0.00 11 1 0.20 -0.07 0.09 0.10 -0.04 0.04 -0.01 0.01 -0.01 12 1 -0.08 -0.06 -0.04 -0.01 -0.01 0.03 0.03 0.02 0.02 13 6 0.02 0.04 0.02 0.00 0.02 0.01 0.01 0.01 0.01 14 1 0.00 -0.09 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 15 1 -0.16 0.13 -0.07 -0.05 0.06 -0.05 -0.05 0.03 -0.02 16 1 0.30 -0.16 0.28 0.33 -0.07 0.00 -0.15 0.14 -0.11 17 1 -0.33 -0.28 -0.39 -0.23 -0.21 -0.28 0.31 0.32 0.43 18 1 -0.01 -0.49 0.00 0.01 -0.23 -0.01 -0.05 -0.70 0.01 19 1 -0.15 0.18 -0.12 -0.08 0.17 -0.26 -0.15 0.10 -0.13 34 35 36 A A A Frequencies -- 1244.5087 1305.5620 1328.9211 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2954 IR Inten -- 0.3005 15.3360 17.5420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 3 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 4 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 5 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 6 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 7 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.01 0.02 11 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 12 1 0.07 0.06 0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 13 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.00 14 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 0.50 0.10 15 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 16 1 0.43 -0.35 0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 17 1 0.02 -0.01 0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 18 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 19 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 37 38 39 A A A Frequencies -- 1344.2640 1371.2672 1435.2454 Red. masses -- 1.3859 2.4109 4.2104 Frc consts -- 1.4756 2.6709 5.1101 IR Inten -- 5.1616 31.9748 6.5458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 4 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 5 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 6 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 12 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 13 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 14 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 15 1 0.32 -0.15 0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 16 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 17 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 18 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 19 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 40 41 42 A A A Frequencies -- 1499.9766 1604.9061 1763.8539 Red. masses -- 10.2215 8.7244 9.9426 Frc consts -- 13.5498 13.2399 18.2254 IR Inten -- 258.7139 48.8299 7.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 2 6 -0.11 0.29 -0.03 -0.18 0.34 -0.18 0.05 -0.02 0.04 3 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 4 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 5 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 6 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 7 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 8 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 12 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 13 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 14 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 15 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 16 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 17 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 18 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 19 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 43 44 45 A A A Frequencies -- 1768.2111 2723.4225 2729.5779 Red. masses -- 9.8053 1.0945 1.0945 Frc consts -- 18.0625 4.7830 4.8046 IR Inten -- 6.9790 37.1377 41.5725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.55 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 12 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 13 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 14 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.60 -0.12 0.36 15 1 -0.08 -0.09 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 16 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 17 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 19 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 46 47 48 A A A Frequencies -- 2736.1615 2739.2821 2750.0924 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5835 34.8431 135.0782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.03 0.06 0.02 3 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 0.04 0.00 0.05 0.02 0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.09 0.10 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 14 1 0.03 -0.01 0.02 0.08 -0.02 0.05 -0.10 0.02 -0.06 15 1 0.01 0.03 0.01 0.02 0.08 0.03 0.00 -0.02 -0.01 16 1 0.18 0.79 0.51 -0.03 -0.14 -0.09 0.01 0.05 0.03 17 1 0.06 -0.14 0.06 0.04 -0.08 0.03 0.07 -0.18 0.07 18 1 -0.06 0.00 -0.06 -0.57 0.01 -0.64 -0.31 0.01 -0.35 19 1 0.06 0.13 0.05 0.18 0.40 0.15 -0.33 -0.73 -0.28 49 50 51 A A A Frequencies -- 2769.2469 2780.3024 2790.1403 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4806 217.5296 151.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 11 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 12 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 13 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 14 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 15 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 16 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 17 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 18 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 19 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1157.652021915.337192101.05329 X 0.99861 -0.02362 0.04716 Y 0.02260 0.99950 0.02201 Z -0.04765 -0.02092 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55897 0.94226 0.85897 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43266 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.61 132.22 209.76 252.99 320.83 (Kelvin) 376.58 442.20 473.78 489.36 578.45 617.39 654.52 708.54 791.60 862.18 869.92 1038.19 1127.61 1185.95 1209.94 1242.46 1323.94 1361.00 1366.98 1412.59 1421.64 1476.19 1495.11 1636.31 1649.87 1669.81 1701.46 1790.57 1878.41 1912.02 1934.09 1972.95 2065.00 2158.13 2309.10 2537.79 2544.06 3918.39 3927.25 3936.72 3941.21 3956.76 3984.32 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103152D-43 -43.986522 -101.282711 Total V=0 0.273506D+17 16.436966 37.847514 Vib (Bot) 0.155951D-57 -57.807013 -133.105567 Vib (Bot) 1 0.359746D+01 0.555996 1.280228 Vib (Bot) 2 0.223658D+01 0.349584 0.804947 Vib (Bot) 3 0.139248D+01 0.143788 0.331084 Vib (Bot) 4 0.114388D+01 0.058379 0.134423 Vib (Bot) 5 0.885956D+00 -0.052588 -0.121088 Vib (Bot) 6 0.741461D+00 -0.129912 -0.299132 Vib (Bot) 7 0.616184D+00 -0.210290 -0.484210 Vib (Bot) 8 0.567661D+00 -0.245911 -0.566231 Vib (Bot) 9 0.545897D+00 -0.262890 -0.605326 Vib (Bot) 10 0.442660D+00 -0.353930 -0.814953 Vib (Bot) 11 0.406327D+00 -0.391124 -0.900597 Vib (Bot) 12 0.375462D+00 -0.425434 -0.979598 Vib (Bot) 13 0.335967D+00 -0.473703 -1.090742 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254636 Vib (Bot) 15 0.249375D+00 -0.603147 -1.388798 Vib (Bot) 16 0.245785D+00 -0.609445 -1.403298 Vib (V=0) 0.413500D+03 2.616476 6.024658 Vib (V=0) 1 0.413204D+01 0.616164 1.418771 Vib (V=0) 2 0.279179D+01 0.445882 1.026681 Vib (V=0) 3 0.197952D+01 0.296561 0.682857 Vib (V=0) 4 0.174838D+01 0.242636 0.558690 Vib (V=0) 5 0.151731D+01 0.181074 0.416938 Vib (V=0) 6 0.139430D+01 0.144355 0.332389 Vib (V=0) 7 0.129353D+01 0.111775 0.257371 Vib (V=0) 8 0.125646D+01 0.099150 0.228302 Vib (V=0) 9 0.124027D+01 0.093517 0.215331 Vib (V=0) 10 0.116779D+01 0.067366 0.155116 Vib (V=0) 11 0.114428D+01 0.058534 0.134779 Vib (V=0) 12 0.112528D+01 0.051260 0.118029 Vib (V=0) 13 0.110239D+01 0.042335 0.097481 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105714D+01 0.024134 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772639D+06 5.887977 13.557567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006432 -0.000001898 0.000002090 2 6 0.000003335 -0.000001300 -0.000006705 3 6 0.000004168 0.000000507 -0.000005338 4 6 -0.000001736 0.000000318 0.000003522 5 6 0.000001990 0.000001170 0.000000713 6 6 -0.000005292 0.000000854 0.000006544 7 8 0.000011222 -0.000002510 0.000003136 8 16 -0.000002700 0.000002341 -0.000008986 9 8 -0.000000141 -0.000000515 0.000001413 10 6 0.000002526 0.000001614 -0.000004336 11 1 -0.000000079 -0.000000122 0.000000172 12 1 0.000000061 0.000000043 -0.000000176 13 6 -0.000002112 -0.000001319 0.000003676 14 1 -0.000000123 -0.000000068 0.000000154 15 1 0.000000174 0.000000074 -0.000000088 16 1 -0.000001452 -0.000000462 0.000000829 17 1 -0.000000935 0.000000096 0.000000325 18 1 -0.000000985 0.000000287 0.000000646 19 1 -0.000001489 0.000000891 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011222 RMS 0.000003095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012188 RMS 0.000002490 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 --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09248 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18469 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37730 0.39063 0.45016 Eigenvalues --- 0.49934 0.53988 0.61817 0.75672 0.76880 Eigenvalues --- 0.83743 Eigenvectors required to have negative eigenvalues: R3 R14 D16 D20 D17 1 -0.77735 0.21982 0.18900 -0.18260 0.16064 R8 R5 D1 R1 D7 1 -0.15878 0.15192 -0.14975 0.14619 0.14246 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065923 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R2 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R3 3.67301 0.00001 0.00000 0.00004 0.00004 3.67305 R4 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R5 2.62297 0.00000 0.00000 0.00002 0.00002 2.62300 R6 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R14 2.78071 0.00000 0.00000 0.00002 0.00002 2.78073 R15 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.08763 0.00000 0.00000 0.00007 0.00007 2.08770 A2 1.70034 0.00000 0.00000 -0.00010 -0.00010 1.70025 A3 2.11560 0.00000 0.00000 -0.00003 -0.00003 2.11557 A4 1.58676 0.00001 0.00000 -0.00004 -0.00004 1.58672 A5 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 A6 1.66684 0.00000 0.00000 0.00006 0.00006 1.66690 A7 2.09846 0.00000 0.00000 -0.00008 -0.00008 2.09838 A8 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A9 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A10 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A11 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A12 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A13 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A14 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A15 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A16 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A17 2.11993 0.00000 0.00000 -0.00002 -0.00002 2.11991 A18 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A19 2.01236 0.00000 0.00000 0.00001 0.00001 2.01237 A20 2.10577 0.00000 0.00000 0.00000 0.00000 2.10576 A21 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A22 2.08079 0.00001 0.00000 -0.00001 -0.00001 2.08077 A23 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -0.51198 0.00000 0.00000 0.00009 0.00009 -0.51189 D2 2.78772 0.00000 0.00000 0.00006 0.00006 2.78777 D3 1.15151 0.00001 0.00000 0.00000 0.00000 1.15151 D4 -1.83198 0.00000 0.00000 -0.00003 -0.00003 -1.83201 D5 2.91553 0.00000 0.00000 0.00001 0.00001 2.91553 D6 -0.06796 0.00000 0.00000 -0.00002 -0.00002 -0.06798 D7 0.53528 0.00000 0.00000 -0.00059 -0.00059 0.53469 D8 -2.58886 0.00000 0.00000 -0.00080 -0.00080 -2.58967 D9 -1.19386 0.00000 0.00000 -0.00046 -0.00046 -1.19433 D10 1.96518 0.00000 0.00000 -0.00068 -0.00068 1.96450 D11 -2.88098 0.00000 0.00000 -0.00051 -0.00051 -2.88149 D12 0.27807 0.00000 0.00000 -0.00073 -0.00073 0.27734 D13 -0.89773 0.00000 0.00000 -0.00041 -0.00041 -0.89814 D14 1.19718 -0.00001 0.00000 -0.00035 -0.00035 1.19683 D15 -3.03611 0.00000 0.00000 -0.00037 -0.00037 -3.03648 D16 0.46901 0.00000 0.00000 0.00023 0.00023 0.46924 D17 -2.80863 0.00000 0.00000 0.00024 0.00024 -2.80839 D18 -3.04719 0.00000 0.00000 -0.00008 -0.00008 -3.04726 D19 -0.04163 0.00000 0.00000 -0.00007 -0.00007 -0.04170 D20 -0.41203 0.00000 0.00000 -0.00072 -0.00072 -0.41275 D21 2.72475 0.00000 0.00000 -0.00087 -0.00087 2.72388 D22 3.09182 0.00000 0.00000 -0.00042 -0.00042 3.09140 D23 -0.05458 0.00000 0.00000 -0.00057 -0.00057 -0.05515 D24 0.00398 0.00000 0.00000 0.00008 0.00008 0.00406 D25 -3.00303 0.00000 0.00000 0.00007 0.00007 -3.00296 D26 2.98909 0.00000 0.00000 0.00011 0.00011 2.98920 D27 -0.01792 0.00000 0.00000 0.00010 0.00010 -0.01782 D28 -0.07395 0.00000 0.00000 0.00086 0.00086 -0.07309 D29 3.04953 0.00000 0.00000 0.00108 0.00108 3.05061 D30 3.07256 0.00000 0.00000 0.00101 0.00101 3.07357 D31 -0.08715 0.00000 0.00000 0.00123 0.00123 -0.08592 D32 -3.13585 0.00000 0.00000 0.00014 0.00014 -3.13571 D33 -0.00755 0.00000 0.00000 0.00015 0.00015 -0.00740 D34 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D35 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D36 -0.02727 0.00000 0.00000 0.00018 0.00018 -0.02709 D37 3.11121 0.00000 0.00000 0.00018 0.00018 3.11138 D38 3.13336 0.00000 0.00000 -0.00006 -0.00006 3.13331 D39 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D40 1.85555 0.00000 0.00000 0.00033 0.00033 1.85587 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-1.286417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|SPK15|25-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||DA 2_exoTS||0,1|C,-0.7052921016,-1.5477589649,0.0241320637|C,0.231669349, 0.7901888031,1.1410692765|C,0.1067034601,-1.6292076432,1.1475280989|C, 0.5837178716,-0.4254826326,1.71097932|C,-1.0312066975,0.9193795208,0.3 844697215|C,-1.5675200752,-0.3508312573,-0.1749743431|O,0.6261960164,- 0.8302506775,-1.1966022891|S,1.3967208364,0.3592404409,-0.8007692541|O ,2.7639558746,0.4411863959,-0.3909833522|C,-2.747489471,-0.4554840699, -0.8010459063|H,-3.1245424588,-1.3820151508,-1.2103953227|H,-3.4219759 808,0.3768702704,-0.946622476|C,-1.6367797875,2.1063443184,0.230393940 6|H,-2.5613363207,2.240811367,-0.3099785267|H,-1.2549124843,3.02662562 25,0.6452611568|H,-0.9316972504,-2.431312517,-0.5754728001|H,0.4880356 289,-2.5835784159,1.4967299665|H,1.3257053021,-0.4664671173,2.51108430 43|H,0.6692382888,1.7158777073,1.5198304214||Version=EM64W-G09RevD.01| State=1-A|HF=0.0064406|RMSD=1.253e-009|RMSF=3.095e-006|ZeroPoint=0.131 3648|Thermal=0.1415894|Dipole=-0.9696492,0.1498567,0.0452648|DipoleDer iv=0.5672327,0.063118,-0.1599416,-0.3017578,-0.1095097,-0.2685727,0.21 95296,0.2777115,0.5593799,-0.5736445,0.015568,0.0875826,-0.2039076,-0. 6566215,-0.0159554,0.4630176,0.4735532,-0.6070863,-0.7700485,-0.378399 4,-0.1877679,-0.1737768,-0.82521,0.0183875,-0.2190844,-0.3617255,-0.63 82899,-0.01762,0.1844375,-0.0073459,0.5041743,0.9126166,0.0138675,-0.0 339119,-0.0348543,0.0337294,0.4670893,-0.1736531,-0.0030754,0.0946896, 0.0319199,0.0371251,0.1544987,-0.275862,0.1586551,-0.1026835,-0.004634 7,-0.0191001,-0.0728876,0.1116493,-0.0255932,-0.1820215,-0.0214306,-0. 0794122,-0.6224661,0.0055445,0.0616771,0.1811471,-0.3608791,-0.2174389 ,-0.0771839,-0.3581862,-0.7162841,2.0534014,0.5132755,-0.3263936,-0.28 83907,0.7842215,0.4259207,0.0165216,0.3923305,0.9896041,-1.3964168,-0. 3273926,0.3719519,0.1254059,-0.558329,-0.0211374,-0.3910981,-0.188869, -0.3311669,-0.4645762,-0.0807863,-0.0418307,0.0409857,-0.3590965,0.009 7605,0.0193996,-0.0241193,-0.3702467,0.1988385,0.0626992,0.0225162,0.1 517277,0.2510647,0.0816683,0.0489805,0.0488235,0.1975876,0.25929,0.007 2202,0.0296118,-0.1402498,0.0698266,-0.0818364,-0.0137239,-0.0219014,0 .1710436,-0.5102928,0.1303318,0.0383053,0.0749179,-0.6012105,-0.018928 6,-0.0097179,0.0930368,-0.4465021,0.2205541,-0.1697737,-0.0206688,-0.0 283175,0.1233966,-0.0259143,0.01647,-0.0939344,0.1672238,0.1329829,0.0 868197,-0.0071924,-0.0185482,0.3370418,0.039083,-0.0313514,0.0744204,0 .1846859,0.077101,0.0209534,0.0042696,0.0671996,0.2319439,0.0758317,0. 0193544,0.1333758,0.1266125,0.1709584,-0.0464273,0.0091105,-0.0523201, 0.3101162,-0.1307429,-0.0321747,-0.0895851,0.1700538,0.1768584,-0.0161 31,0.125096,-0.002442,0.0648308,-0.0019076,0.0615742,-0.0627351,0.2481 005,0.1333979,0.1072225,0.0230974,0.0423527,0.2421537,0.1063861,-0.029 0712,0.0399777,0.1823475|Polar=121.521771,11.0485035,118.7977197,18.25 04153,3.8808971,76.585956|HyperPolar=238.9910613,108.9324077,-26.74037 97,-36.9767728,-360.2574675,-28.7746797,173.0485017,173.0529322,-52.23 02549,-216.2670345|PG=C01 [X(C8H8O2S1)]|NImag=1||0.39728064,-0.0857083 2,0.47576523,0.30062383,0.08930084,0.41608000,-0.01123881,-0.00397872, 0.00663334,0.40128354,-0.00199063,-0.01773860,0.02662526,-0.05103341,0 .67410676,0.00717979,0.01550109,-0.05583353,0.22344316,-0.06431269,0.2 5250510,-0.19731022,-0.00951879,-0.13154622,0.00932680,-0.02466177,0.0 3905657,0.33768876,0.01967089,-0.08170333,0.06534685,-0.00795330,-0.08 239198,0.03417152,-0.00467497,0.60053939,-0.19733985,-0.01626066,-0.24 384070,-0.00015418,-0.02581269,0.05524078,0.25148307,0.00474164,0.4794 2512,-0.01095289,-0.01801848,-0.03202978,-0.08593598,0.09026239,-0.049 67031,-0.09897554,-0.09620079,-0.03884545,0.33656118,-0.01460580,0.025 79199,-0.10708761,0.08872872,-0.31673352,0.05044119,-0.02763368,-0.245 91371,-0.03069597,0.00064830,0.67584396,-0.02391560,-0.02245918,-0.032 80253,-0.05146026,0.14802213,-0.11873510,-0.04159586,-0.11730202,-0.10 728267,0.21973671,-0.03248274,0.42023825,0.01103970,0.00849006,0.00464 760,-0.19379089,0.00382461,-0.09433029,-0.00596633,-0.00183071,-0.0040 2166,-0.01602884,0.02687024,-0.01634996,0.52242473,0.00171213,-0.04148 832,-0.00875315,0.00346147,-0.05467285,0.00592843,0.00260698,-0.002015 97,0.00082613,0.02601534,-0.01120223,0.01850997,-0.17698636,0.81881016 ,0.00391814,-0.00917269,0.01615758,-0.08019106,-0.00470034,-0.09967584 ,-0.00756477,-0.00647741,-0.01155805,-0.01843088,0.03474714,-0.0127907 3,0.19344684,0.01151973,0.27309576,-0.10046976,0.08718174,-0.01837245, -0.01709995,-0.02030629,-0.02216717,-0.01812436,0.02116039,-0.01580195 ,-0.00526514,-0.00186234,-0.00142723,-0.08068931,-0.04568524,-0.019265 11,0.74438699,0.07969549,-0.18680355,0.01939822,-0.01482215,-0.0029071 2,-0.00938700,0.01777175,-0.00467627,0.01519460,-0.00022505,0.00013648 ,0.00103644,-0.06217048,-0.18486898,-0.05853403,-0.00854652,0.53518525 ,-0.00624549,0.01331741,-0.05473196,-0.01807745,-0.01722545,-0.0039688 3,-0.02651743,0.01618395,-0.01576661,-0.00153311,0.00658678,-0.0025752 6,-0.02132590,-0.04730583,-0.09159733,0.30553797,0.07855361,0.33385005 ,0.01750665,0.02506695,-0.06973430,0.01433575,0.01963720,-0.04207349,0 .03839762,0.02345257,0.05535097,-0.00421240,-0.05637326,-0.00239497,-0 .00350750,0.00244845,0.00495517,-0.02693227,0.00581542,0.01065034,0.11 269243,0.02732153,0.01617137,-0.06309605,0.01109338,0.01393528,-0.0453 5394,0.02794741,0.02166971,0.05130653,-0.00398348,-0.05037109,-0.00276 082,-0.00048566,-0.00043816,0.00227655,-0.00564219,0.00510267,0.001261 45,0.11751576,0.21875000,-0.00636102,-0.00792049,0.01657979,-0.0039725 5,-0.01519678,0.01240735,-0.01184469,-0.00464926,-0.04151837,0.0027672 1,0.02147732,-0.00421491,0.00046893,-0.00226588,-0.00432575,0.01504932 ,-0.00417462,-0.00343060,0.06376433,0.10563367,0.08696999,-0.01203162, -0.01276066,0.01019810,-0.00395741,0.00183002,-0.00658557,-0.00250318, 0.00194662,-0.00406895,0.00139608,-0.00973979,0.00847146,-0.01797019,0 .00481544,0.00405791,-0.00243901,-0.00117740,0.00025096,-0.12357080,-0 .17359932,-0.05663176,0.58867975,-0.02628050,-0.02465346,0.04255026,-0 .01425255,-0.02307714,0.03882321,-0.02098507,-0.01963735,-0.02921108,0 .00188363,0.04145937,0.00349633,0.00541622,-0.00087716,-0.00430862,0.0 0378627,-0.00163668,-0.00183575,-0.11063859,-0.21011780,-0.08504693,0. 21209907,0.24894068,-0.01052761,-0.00868983,0.03586467,-0.01150671,-0. 01335782,0.01516024,-0.01649376,-0.01351369,-0.02571965,0.00486246,0.0 4662314,-0.01686233,0.01573076,-0.00303083,-0.00102055,0.00393585,0.00 040339,-0.00141023,-0.02082888,-0.05816591,-0.06157669,0.16422222,0.05 826112,0.12427370,0.00112618,-0.00175878,0.00295771,-0.01095549,-0.001 75995,0.01302850,-0.00243840,-0.00406273,-0.00128571,-0.00256757,0.008 03323,0.00073173,0.00358875,0.00003162,0.00174497,-0.00060898,-0.00026 384,-0.00044441,-0.01367072,0.00780736,-0.00780546,-0.43201161,-0.0534 1594,-0.13450998,0.46070460,0.00004680,-0.00010208,0.00081086,0.001717 32,0.00171403,-0.00221348,-0.00053796,0.00044883,0.00058236,-0.0009129 5,-0.00100314,0.00040138,0.00043847,0.00014750,0.00058307,-0.00006207, 0.00023959,0.00001907,-0.02252167,-0.00848815,-0.00981306,-0.02284624, -0.01054433,-0.00536080,0.04441362,0.01837507,-0.00038750,-0.00193531, 0.00320595,0.00357246,-0.00313589,0.00807731,-0.00144945,-0.00225114,- 0.00251650,0.00134860,0.00565257,-0.00069483,0.00122055,-0.00029963,-0 .00077546,0.00017056,-0.00036928,-0.00019248,-0.00645809,0.00382346,0. 00045600,-0.12399031,-0.01732932,-0.05781318,0.12783387,0.01524259,0.0 5074583,-0.04157910,0.02227786,-0.01815210,-0.00113758,-0.00051452,-0. 00068162,0.00107920,0.00303749,0.00069152,0.00031181,-0.00075135,0.000 04976,-0.02028380,-0.02876179,-0.01846677,-0.45947372,-0.03498464,-0.2 1204858,-0.00039159,0.00176620,-0.00070678,0.00116606,-0.00082481,-0.0 0023320,-0.00054102,0.00011289,-0.00025307,0.69024601,0.02386507,-0.00 248318,0.01016476,-0.00173442,-0.00129628,-0.00278431,0.00337608,-0.00 080687,0.00244445,-0.00048665,-0.00308177,-0.00022695,-0.02421506,-0.0 0873611,-0.01477381,-0.03429671,-0.06873611,-0.02122460,0.00061968,0.0 0009354,0.00025506,0.00014330,0.00007608,-0.00086230,0.00011033,0.0000 4010,0.00029695,0.00211191,0.41687845,-0.01963676,0.01143514,-0.002461 86,-0.00183693,-0.00042645,-0.00037807,0.00121890,0.00137657,0.0022813 0,0.00000821,-0.00177107,-0.00015967,-0.01814692,-0.01829703,-0.008067 70,-0.21075999,-0.02198504,-0.16903311,0.00084899,0.00104433,0.0002090 5,0.00044248,-0.00071311,-0.00081129,-0.00019526,0.00008403,0.00000574 ,0.28439845,0.06883198,0.28894764,-0.00233836,-0.00010792,-0.00026959, -0.00038149,-0.00014795,-0.00038789,0.00076294,0.00017914,0.00083162,- 0.00011438,-0.00082967,-0.00000377,-0.00023750,0.00104283,-0.00414287, -0.01916366,-0.02580249,-0.01910781,-0.00008968,-0.00025551,0.00029848 ,-0.00031498,0.00014639,-0.00003835,0.00020953,-0.00000831,0.00009653, -0.05740440,-0.05535432,-0.02120241,0.07373218,-0.00085971,0.00157812, 0.00029886,0.00014796,0.00008424,-0.00012082,0.00061931,-0.00029142,0. 00051465,-0.00002484,-0.00044154,-0.00009776,0.00023887,-0.00009749,-0 .00178629,-0.01138394,-0.00501024,-0.00807143,0.00036375,-0.00065012,- 0.00022356,-0.00065237,0.00039564,0.00014820,0.00029802,-0.00012659,0. 00010064,-0.05815101,-0.17679153,-0.06150804,0.06954656,0.20365820,0.0 0009652,0.00064963,-0.00296564,0.00043576,0.00000280,-0.00050901,0.000 09182,-0.00002872,-0.00005102,0.00002444,-0.00012049,-0.00009678,-0.00 459654,-0.00165484,0.00586629,-0.01573090,-0.01511841,-0.00481713,0.00 044040,-0.00015331,-0.00038643,-0.00026602,0.00027890,0.00009048,0.000 23600,-0.00006472,0.00006483,-0.02173200,-0.06017974,-0.06650209,0.042 92701,0.07801917,0.06171183,-0.00088633,0.00088479,-0.00455263,0.00026 864,0.00016088,0.00010535,-0.00023303,0.00044256,0.00012498,0.00008536 ,-0.00003401,-0.00009954,-0.00197433,-0.00074151,0.00059962,-0.0301756 9,0.02250244,-0.01294184,0.00075964,-0.00015753,-0.00014503,-0.0005946 7,0.00003777,-0.00008341,0.00028361,-0.00005866,0.00008074,-0.10862094 ,0.08969406,-0.01265679,0.00593530,-0.00047111,-0.00150074,0.13571934, 0.00116457,-0.00074870,-0.00056630,0.00006405,-0.00056886,0.00072817,- 0.00123416,-0.00025925,-0.00107151,0.00024706,0.00133716,0.00010326,-0 .00071277,0.00066838,0.00024560,0.00896982,0.00212938,0.00313446,0.000 04887,0.00064579,-0.00011313,0.00040259,-0.00045997,-0.00002991,-0.000 22619,0.00007325,-0.00016159,0.09158403,-0.14863018,0.02137682,0.01079 511,-0.02280478,-0.00195029,-0.11110585,0.16922185,-0.00401066,-0.0016 3301,0.00543474,0.00018305,0.00017496,-0.00023505,0.00079499,-0.000002 16,0.00022188,-0.00013023,-0.00035119,0.00016365,0.00059792,0.00059340 ,-0.00297230,-0.01748640,0.01022956,-0.00014980,-0.00128230,-0.0004302 4,0.00024790,0.00008291,0.00048988,0.00055516,0.00008795,0.00000737,-0 .00000986,-0.01167333,0.02046531,-0.04331608,0.00108394,-0.00757611,0. 00754738,0.03164356,-0.02152143,0.03255762,-0.00211288,0.00041862,-0.0 0346455,-0.03279244,0.03384025,-0.01932939,0.00309270,0.00234526,0.002 93664,-0.00262722,-0.00594633,-0.00163620,-0.16633810,0.20076385,-0.02 887815,0.01101328,0.00153246,0.00454344,0.00003962,-0.00029263,0.00111 947,0.00012212,0.00011036,-0.00160414,-0.00096677,0.00009408,0.0002419 6,-0.00202393,-0.00365494,-0.00246464,0.00003190,-0.00014188,0.0001243 3,-0.00092140,-0.00036268,-0.00029574,0.43213454,-0.00023846,-0.002550 61,-0.00085139,0.03099032,-0.01253301,0.01408993,-0.00094271,-0.001475 95,-0.00083227,-0.00074233,0.00416850,-0.00006853,0.19991457,-0.459864 10,0.04878639,-0.00168619,-0.05382694,-0.01171059,-0.00006080,-0.00038 335,-0.00003460,-0.00194526,0.00006324,0.00127814,0.00134373,0.0001463 8,0.00036512,0.00226040,-0.00429808,0.00047896,0.00031235,0.00036935,0 .00022400,-0.00033691,-0.00092759,-0.00023006,-0.18807264,0.74027828,- 0.00158650,0.00001359,-0.00261423,-0.02021655,0.01756251,-0.00334985,0 .00205449,0.00165822,0.00257237,-0.00204426,-0.00377954,-0.00023203,-0 .02841006,0.04928735,-0.06529396,0.00328207,-0.01047984,0.00558206,-0. 00022911,-0.00087245,0.00108767,0.00069559,0.00062609,-0.00119432,-0.0 0089881,-0.00024483,0.00005713,-0.00138676,-0.00280359,-0.00006633,0.0 0025461,0.00000607,-0.00031171,-0.00048284,-0.00028316,-0.00033575,0.1 5284419,-0.00045584,0.21989707,0.00022802,-0.00050581,0.00075862,0.002 25693,0.00111434,-0.00228766,-0.00073149,-0.00073267,-0.00090740,-0.00 006896,0.00164082,-0.00032938,-0.02013281,0.01579701,-0.01339300,-0.00 095059,0.00075587,0.00153515,0.00041867,0.00029428,-0.00044984,-0.0004 6287,-0.00038304,0.00020498,0.00051921,0.00004160,-0.00002459,-0.00029 430,-0.00012434,-0.00012116,0.00012300,0.00034760,-0.00004964,0.000543 12,0.00005680,0.00011657,-0.17624944,0.01941164,-0.07909961,0.20431198 ,0.00036528,-0.00016312,0.00057003,0.00170140,-0.00222264,-0.00026743, -0.00050052,-0.00024624,-0.00054263,0.00039831,0.00080188,0.00014504,0 .02898805,-0.01064115,0.01433027,0.00035745,-0.00113774,0.00054721,-0. 00000633,0.00023903,-0.00015978,0.00029471,-0.00017618,0.00000340,-0.0 0008490,0.00001013,-0.00007030,0.00007927,-0.00159009,-0.00019213,-0.0 0006501,0.00004636,-0.00007267,-0.00052177,0.00026901,-0.00026383,0.01 779725,-0.03648504,0.01162637,-0.03369425,0.05090020,-0.00012603,-0.00 010984,-0.00002559,-0.00324478,-0.00047782,0.00487669,0.00008962,0.000 14368,0.00024278,0.00040465,-0.00067652,0.00047408,-0.01053322,0.00697 818,0.00065389,0.00167155,0.00085465,-0.00231346,-0.00034758,-0.000285 14,-0.00015369,-0.00073552,0.00025794,0.00074160,0.00041412,0.00006455 ,0.00013721,-0.00010616,-0.00021124,-0.00014860,-0.00011092,0.00012590 ,0.00029249,0.00009634,0.00005810,0.00029458,-0.07991325,0.01260347,-0 .08712828,0.10592433,-0.01498397,0.08325005,-0.00000205,0.00020321,0.0 0004804,-0.00170116,0.00045583,0.00104547,0.00001823,0.00015939,0.0002 4645,0.00003412,-0.00042956,0.00004946,0.00796598,0.01139533,0.0032525 2,0.00155720,0.00105823,-0.00402713,-0.00026838,-0.00015734,0.00015175 ,0.00026734,0.00055936,0.00013574,-0.00027420,-0.00015305,-0.00010444, 0.00004735,-0.00001951,0.00021569,-0.00016147,-0.00020676,0.00024723,0 .00002794,0.00025222,-0.00014634,-0.06112835,-0.06085347,-0.02462536,- 0.00939376,-0.01493802,-0.01389207,0.06332777,-0.00023015,-0.00014586, -0.00071054,-0.00033373,-0.00070926,0.00008460,0.00041572,0.00053572,0 .00058152,-0.00042249,-0.00099119,-0.00008402,-0.00126532,-0.04237916, -0.00979147,0.00184319,-0.00219330,-0.00076324,-0.00033246,-0.00008027 ,0.00042072,0.00098329,0.00025521,-0.00044351,-0.00076226,-0.00013888, -0.00011051,0.00032664,0.00027522,0.00023953,-0.00010686,-0.00023878,0 .00000941,-0.00016199,0.00022410,-0.00008320,-0.05863508,-0.17205406,- 0.06187121,-0.00417973,0.00045166,-0.00416784,0.06205759,0.21722582,0. 00032558,0.00000679,0.00013405,0.00175534,0.00031199,-0.00224850,-0.00 027295,-0.00022126,-0.00048985,-0.00018954,0.00068253,-0.00016258,-0.0 0001995,-0.00255878,0.00615003,-0.00374926,-0.00076478,0.00590930,0.00 010436,0.00025784,-0.00013702,0.00045145,-0.00025688,-0.00003578,-0.00 010424,0.00002533,-0.00011002,0.00024092,-0.00013029,-0.00025904,0.000 18718,-0.00001436,-0.00047528,-0.00018696,0.00010600,0.00025210,-0.023 92287,-0.06338406,-0.06768599,-0.01184771,-0.01068010,-0.00085073,0.03 791006,0.07627258,0.05946678,-0.04228175,-0.03101027,-0.02018612,0.000 33626,-0.00006049,-0.00046838,-0.00452903,-0.01214524,-0.01790486,0.00 260594,-0.00013144,-0.00398300,-0.00139979,0.00111413,-0.00123346,0.00 437540,0.01586078,0.00441436,-0.00552425,-0.00577417,0.00122721,-0.000 98550,-0.00149549,0.00106432,0.00012777,0.00029236,-0.00002416,-0.0009 7512,0.00094015,-0.00008923,-0.00054601,0.00036562,-0.00032926,0.00002 362,-0.00003200,0.00006946,0.00021916,0.00049406,0.00025393,0.00000163 ,-0.00005054,0.00009163,0.00005134,0.00007866,-0.00017886,0.05030870,- 0.03196395,-0.15419380,-0.08391024,0.00030577,0.00104897,-0.00147742,- 0.00281747,0.00152787,-0.00664945,0.00140385,-0.00234025,-0.00081079,0 .00190117,-0.00123749,0.00070892,0.00572969,-0.03108428,-0.01146007,-0 .00560488,-0.00600353,0.00173746,-0.00111502,0.00069872,0.00084468,0.0 0060616,-0.00010620,0.00027021,0.00055840,-0.00109683,-0.00002743,0.00 058305,0.00018358,0.00011730,-0.00014810,-0.00010875,0.00013407,-0.000 46520,-0.00028531,-0.00028863,0.00005777,0.00004265,0.00002757,0.00007 732,-0.00011557,-0.00004145,0.03183483,0.19213448,-0.01987899,-0.08129 443,-0.09086992,0.00003821,0.00081999,-0.00042303,-0.01500137,-0.01996 503,-0.02033287,-0.00459361,-0.00103925,-0.00003558,-0.00004151,0.0006 7381,0.00088573,-0.00029049,-0.00295693,0.00466731,0.00229943,0.001873 73,-0.00016795,0.00039008,0.00216317,-0.00036326,0.00032625,-0.0003614 8,0.00018071,0.00019462,0.00019588,-0.00001863,-0.00022862,0.00026916, 0.00028468,0.00006323,-0.00005724,-0.00005765,-0.00007492,0.00014941,- 0.00010971,0.00009825,-0.00000947,-0.00002092,-0.00008468,-0.00007796, 0.00010600,0.03626211,0.10007218,0.10792876,-0.00895368,0.01795930,-0. 02087612,0.00144962,-0.00050504,-0.00320913,-0.05659962,0.06001014,-0. 01593980,0.00554395,-0.00742380,-0.00005874,0.00004438,-0.00016815,0.0 0039134,0.00199239,0.00173018,-0.00367287,-0.00273945,-0.00147554,0.00 089305,0.00124534,-0.00010631,0.00111842,-0.00064130,0.00038357,-0.000 24990,-0.00012629,-0.00021645,0.00007222,0.00005609,0.00005941,-0.0002 0393,-0.00018541,-0.00004756,0.00034908,-0.00008054,0.00001974,0.00003 894,0.00002021,0.00001334,-0.00001278,0.00000997,0.00000896,-0.0000025 9,-0.00105155,-0.00047346,0.00038713,0.06040613,0.00864215,-0.00447294 ,0.01163919,-0.00087363,-0.00094346,-0.00212887,0.05852423,-0.17828784 ,0.05283140,0.00303588,-0.04133147,0.00086847,0.00011552,0.00003888,0. 00011773,0.00009493,-0.00012923,-0.00042162,0.00063234,-0.00009674,-0. 00043986,-0.00147780,0.00041370,0.00004125,0.00112137,-0.00011224,0.00 038198,-0.00033017,0.00012819,-0.00003374,0.00010403,0.00018697,0.0000 5203,0.00008536,-0.00012472,0.00000822,-0.00012534,0.00025424,0.000014 51,0.00007101,-0.00003560,0.00000359,-0.00001790,-0.00007604,-0.000033 72,-0.00024786,0.00087849,0.00013817,-0.06896347,0.22426747,-0.0182585 5,0.02109720,-0.01150230,-0.00233134,-0.00232428,0.00237970,-0.0207661 3,0.05150506,-0.05873294,0.00221335,-0.00706741,0.00621276,-0.00024141 ,0.00009105,-0.00048756,-0.00330821,-0.00127375,0.00012693,0.00182978, 0.00101211,-0.00084062,0.00035022,-0.00018341,-0.00087514,-0.00050132, -0.00017591,-0.00019833,-0.00022986,0.00056509,-0.00006803,-0.00003316 ,-0.00003102,0.00009582,-0.00004167,0.00003531,-0.00018618,0.00017540, -0.00013450,-0.00000772,-0.00004890,-0.00000231,0.00001091,-0.00001033 ,0.00003245,0.00000893,0.00028930,0.00048415,-0.00097870,0.04016991,-0 .06289878,0.06491237,0.00218671,-0.00017654,-0.00454285,-0.00627945,0. 01134907,-0.01626103,-0.00705961,-0.00668728,-0.01493549,-0.12450370,0 .00094118,-0.08702984,0.00245332,-0.00049120,-0.00345275,0.00004701,-0 .00002687,0.00050582,-0.00147281,-0.00052286,0.00060909,0.00162721,-0. 00003244,0.00156300,-0.00092229,0.00032717,-0.00092087,0.00003269,-0.0 0005996,0.00002317,-0.00002705,-0.00007051,-0.00005421,-0.00004294,0.0 0007260,-0.00002846,0.00016505,0.00006760,0.00019231,-0.00020590,-0.00 007825,0.00033067,0.00008132,0.00009346,-0.00011922,-0.00042842,-0.000 16358,0.00000021,-0.00035328,-0.00034970,0.00068454,0.13517705,-0.0005 0148,-0.00255412,-0.00095878,0.01969473,-0.00892336,0.02209441,-0.0191 1845,-0.00582640,-0.02028545,0.00400666,-0.03374351,0.00554194,-0.0001 7580,-0.00208084,0.00130683,-0.00005198,-0.00004647,-0.00002125,0.0000 1060,-0.00007279,-0.00004515,0.00008572,0.00011832,0.00034008,0.000052 33,-0.00014581,-0.00015490,0.00002140,0.00007626,0.00002331,0.00000721 ,-0.00001100,0.00000716,-0.00000767,-0.00001324,-0.00000519,0.00051379 ,-0.00010593,0.00018946,0.00006620,-0.00004425,-0.00013804,-0.00001074 ,0.00006737,0.00008450,-0.00010641,0.00018403,-0.00045232,-0.00064864, -0.00018409,-0.00064896,-0.00451566,0.05366447,-0.00274627,-0.00122862 ,0.00260255,-0.01651779,0.00994078,-0.00974447,-0.01715880,-0.01152613 ,-0.01295878,-0.08646617,0.00844087,-0.13686086,-0.00247562,0.00139908 ,0.00193898,0.00017903,0.00003199,-0.00006710,0.00119716,0.00113426,0. 00018779,0.00077860,-0.00103676,-0.00193691,-0.00087305,0.00004696,-0. 00032517,0.00010441,0.00013183,-0.00000093,-0.00002999,-0.00002676,0.0 0002219,-0.00003994,-0.00003129,0.00000678,-0.00001927,-0.00023243,-0. 00016095,-0.00005085,0.00009007,-0.00028563,-0.00001635,0.00011733,0.0 0018099,0.00028636,0.00008774,-0.00033844,0.00062529,-0.00038511,-0.00 009320,0.12216279,-0.00741753,0.15851609,0.00079042,0.00106302,-0.0021 4463,-0.06398566,-0.06149321,-0.02641063,0.00410695,0.00188471,-0.0004 5752,0.00471345,-0.00110540,0.00124517,-0.01919816,-0.01837117,-0.0173 4758,-0.00197931,0.00129677,-0.00149553,-0.00177356,-0.00140332,0.0015 6834,0.00233866,0.00437839,0.00299323,-0.00096199,-0.00076626,-0.00070 405,-0.00003184,-0.00069790,-0.00011818,-0.00007158,-0.00002473,-0.000 16078,-0.00001184,0.00006320,0.00004446,-0.00157765,0.00006424,-0.0006 3605,0.00006729,-0.00005518,-0.00000034,-0.00045899,0.00062265,-0.0003 8062,-0.00032870,-0.00030623,0.00013467,-0.00003674,-0.00004094,0.0000 5846,-0.00047520,0.00067844,0.00106081,0.07887479,-0.00010481,0.000494 84,-0.00077136,-0.06292434,-0.16617091,-0.05381670,0.00136467,-0.00118 908,0.00233867,-0.00688462,-0.04238725,-0.00183135,-0.00835429,0.00093 546,-0.00507598,0.00039882,0.00026420,0.00043582,-0.00007539,0.0000958 0,0.00055852,0.00271697,-0.00124155,-0.00448807,-0.00148497,-0.0004282 4,-0.00031657,0.00018221,-0.00002123,0.00006302,-0.00003836,-0.0000386 2,-0.00001738,-0.00006289,0.00007682,-0.00000651,0.00028011,-0.0004901 5,0.00009413,-0.00003505,-0.00001913,-0.00006758,0.00056802,0.00008789 ,0.00033827,0.00007339,-0.00012665,-0.00014118,-0.00015647,-0.00037348 ,-0.00008237,0.00032396,-0.00035821,0.00046363,0.07421313,0.21088959,- 0.00112397,-0.00061857,0.00159143,-0.02655249,-0.05649188,-0.05554284, -0.00457931,0.00080785,0.00078121,0.00256811,0.01042409,0.00641706,-0. 01562050,-0.01164138,-0.00618451,-0.00146594,-0.00065892,-0.00008158,0 .00190921,0.00149519,-0.00139513,0.00188698,-0.00702562,-0.00706833,-0 .00074233,0.00036657,-0.00029464,-0.00000942,-0.00015459,-0.00015262,- 0.00012391,-0.00002683,0.00013904,0.00001740,-0.00000144,-0.00001876,- 0.00038149,-0.00004074,-0.00070568,-0.00002793,-0.00006760,-0.00004711 ,-0.00039583,0.00034493,0.00024659,0.00043806,0.00018097,-0.00033623,0 .00018069,0.00024504,0.00022376,0.00127230,0.00054012,-0.00068252,0.04 275060,0.06232301,0.06311119||0.00000643,0.00000190,-0.00000209,-0.000 00333,0.00000130,0.00000670,-0.00000417,-0.00000051,0.00000534,0.00000 174,-0.00000032,-0.00000352,-0.00000199,-0.00000117,-0.00000071,0.0000 0529,-0.00000085,-0.00000654,-0.00001122,0.00000251,-0.00000314,0.0000 0270,-0.00000234,0.00000899,0.00000014,0.00000052,-0.00000141,-0.00000 253,-0.00000161,0.00000434,0.00000008,0.00000012,-0.00000017,-0.000000 06,-0.00000004,0.00000018,0.00000211,0.00000132,-0.00000368,0.00000012 ,0.00000007,-0.00000015,-0.00000017,-0.00000007,0.00000009,0.00000145, 0.00000046,-0.00000083,0.00000094,-0.00000010,-0.00000032,0.00000098,- 0.00000029,-0.00000065,0.00000149,-0.00000089,-0.00000241|||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 20:02:22 2018.