Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7496. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\da-e ndo_jmol.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity pop=full gfprint ------------------------------------------------------------- 1/5=1,10=4,14=-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=2,140=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=4,14=-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=1,135=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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51556 -1.17112 -0.23126 C -1.42775 -1.40205 0.54122 C -0.48966 -0.33523 0.88063 C -0.76284 0.99852 0.35238 C -1.93603 1.17357 -0.49827 C -2.77869 0.1489 -0.76686 H -3.21955 -1.96644 -0.47667 H -1.2147 -2.39398 0.93862 H -2.11023 2.17176 -0.90098 H -3.66175 0.27901 -1.38865 C 0.12913 2.02192 0.52464 C 0.67835 -0.62056 1.54619 H 0.88653 2.04209 1.30062 H 0.05762 2.94963 -0.0301 H 0.91004 -1.62708 1.87098 H 1.24489 0.12948 2.08557 S 2.06556 -0.2794 -0.28931 O 1.767 1.13237 -0.44917 O 1.81755 -1.38208 -1.15862 Add virtual bond connecting atoms O18 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O18 and H13 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4485 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.5875 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0353 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.502 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 123.9998 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 122.206 calculate D2E/DX2 analytically ! ! A21 A(4,11,18) 97.6446 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 113.364 calculate D2E/DX2 analytically ! ! A23 A(14,11,18) 100.1678 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.3434 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 122.7965 calculate D2E/DX2 analytically ! ! A26 A(15,12,16) 112.471 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4742 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.3672 calculate D2E/DX2 analytically ! ! A29 A(13,18,17) 113.8425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.463 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0893 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4876 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.792 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.215 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.18 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -173.1229 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9049 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 6.9621 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1646 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0851 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 171.6929 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -1.2275 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -2.6972 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -160.3416 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) -175.3521 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) 27.0035 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9521 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6618 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9119 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -5.702 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,13) -21.5368 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,14) 166.4958 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 59.3355 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 165.7136 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -6.2537 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -113.414 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3371 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1033 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3036 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.256 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,17) -39.9691 calculate D2E/DX2 analytically ! ! D36 D(14,11,18,17) -164.747 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 102.0962 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,13) 134.3512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457494 1.460590 0.000000 4 C 2.849567 2.498106 1.460332 0.000000 5 C 2.429962 2.823594 2.503954 1.459661 0.000000 6 C 1.448638 2.437527 2.861510 2.457279 1.353578 7 H 1.090112 2.136621 3.457652 3.938745 3.392270 8 H 2.134530 1.089601 2.183457 3.472306 3.913094 9 H 3.433317 3.913800 3.476400 2.182397 1.090372 10 H 2.180870 3.397222 3.948298 3.457248 2.138019 11 C 4.214414 3.761347 2.462879 1.368437 2.455794 12 C 3.696418 2.460968 1.374276 2.474597 3.772750 13 H 4.923988 4.218383 2.778844 2.169938 3.457918 14 H 4.862338 4.633559 3.452424 2.150874 2.710760 15 H 4.045004 2.698922 2.146822 3.463881 4.642958 16 H 4.604370 3.445810 2.162522 2.791086 4.229014 17 S 4.667466 3.762098 2.810878 3.169340 4.262332 18 O 4.867639 4.196500 3.002453 2.657160 3.703584 19 O 4.436260 3.663588 3.252331 3.822148 4.588761 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438155 2.491030 0.000000 9 H 2.134666 4.305260 5.003201 0.000000 10 H 1.087818 2.463593 4.306865 2.495499 0.000000 11 C 3.692102 5.303134 4.634370 2.658871 4.590118 12 C 4.230056 4.593140 2.664170 4.643473 5.315916 13 H 4.614385 6.007242 4.921885 3.720815 5.570235 14 H 4.053590 5.925111 5.577754 2.462338 4.776147 15 H 4.870218 4.762364 2.443760 5.589006 5.929557 16 H 4.932131 5.557795 3.705792 4.934290 6.013955 17 S 4.886539 5.550996 4.091379 4.880531 5.858537 18 O 4.661702 5.871031 4.821993 4.039484 5.575141 19 O 4.860329 5.116533 3.823210 5.303172 5.730173 11 12 13 14 15 11 C 0.000000 12 C 2.885806 0.000000 13 H 1.084532 2.682044 0.000000 14 H 1.083282 3.951736 1.811501 0.000000 15 H 3.967070 1.082709 3.713314 5.028617 0.000000 16 H 2.694948 1.083721 2.098253 3.720070 1.801016 17 S 3.115826 2.325897 3.050793 3.811252 2.796132 18 O 2.102914 2.870425 2.159768 2.529830 3.705676 19 O 4.155882 3.032107 4.317364 4.809844 3.172084 16 17 18 19 16 H 0.000000 17 S 2.545733 0.000000 18 O 2.775481 1.451818 0.000000 19 O 3.624573 1.425869 2.613104 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 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575516 0.8107342 0.6888391 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753725216934 -2.213097621467 -0.437012525158 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 -2.698064137212 -2.649492148777 1.022757448795 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 -0.925325209971 -0.633490797849 1.664139946927 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 -1.441556727906 1.886937119007 0.665897786409 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 -3.658556959345 2.217716748083 -0.941597748530 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 -5.250961208683 0.281371126841 -1.449161180288 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 H7 Shell 7 S 6 bf 25 - 25 -6.084062231100 -3.716023224882 -0.900773994881 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 H8 Shell 8 S 6 bf 26 - 26 -2.295458049746 -4.523956867405 1.773734614004 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 H9 Shell 9 S 6 bf 27 - 27 -3.987760414220 4.104028157287 -1.702607469778 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 H10 Shell 10 S 6 bf 28 - 28 -6.919700869317 0.527256680069 -2.624175882181 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 C11 Shell 11 SP 6 bf 29 - 32 0.244020468330 3.820873336191 0.991429568964 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 C12 Shell 12 SP 6 bf 33 - 36 1.281897571214 -1.172684542329 2.921866071931 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 H13 Shell 13 S 6 bf 37 - 37 1.675306601607 3.858998511179 2.457815474109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.108893772400 5.573989281900 -0.056888444349 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 39 - 39 1.719722483660 -3.074733594543 3.535647230166 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 40 - 40 2.352495504893 0.244676160542 3.941156002117 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 S17 Shell 17 SPD 6 bf 41 - 49 3.903346472146 -0.527993224844 -0.546722465529 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 O18 Shell 18 SP 6 bf 50 - 53 3.339153710082 2.139859788209 -0.848806526227 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 O19 Shell 19 SP 6 bf 54 - 57 3.434677311236 -2.611752641314 -2.189476510655 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 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 341.0614496688 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) = -0.540824799577E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28015 -0.16940 0.37493 -0.15797 2 1PX 0.00948 0.07613 -0.03873 0.01535 -0.08770 3 1PY 0.00541 0.07247 -0.03902 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01486 -0.00704 -0.07867 5 2 C 1S 0.03679 0.30295 -0.16237 0.15001 -0.36707 6 1PX 0.01453 -0.00725 0.01904 -0.15423 -0.04002 7 1PY 0.01570 0.10459 -0.04558 -0.00652 -0.01963 8 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09723 0.38043 -0.12685 -0.27198 -0.30997 10 1PX 0.03425 -0.03685 0.04714 -0.15041 -0.04025 11 1PY 0.00677 0.03571 0.01151 -0.08262 0.18563 12 1PZ -0.00917 -0.04391 0.02570 -0.06013 -0.06058 13 4 C 1S 0.06816 0.38380 -0.10977 -0.27891 0.29208 14 1PX 0.02353 -0.01060 0.04870 -0.16611 -0.03751 15 1PY -0.01771 -0.05939 0.03624 -0.04588 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08853 17 5 C 1S 0.02353 0.30721 -0.15152 0.14487 0.38239 18 1PX 0.01036 0.03229 0.00477 -0.13181 0.03105 19 1PY -0.00767 -0.09032 0.05330 -0.10976 0.01349 20 1PZ 0.00674 0.04645 -0.01384 -0.05438 0.01745 21 6 C 1S 0.01504 0.27690 -0.16407 0.36625 0.17674 22 1PX 0.00850 0.09259 -0.04631 0.03902 0.04927 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06167 -0.03271 0.03946 -0.00470 25 7 H 1S 0.00366 0.08043 -0.05201 0.14334 -0.06411 26 8 H 1S 0.01327 0.09188 -0.05034 0.03754 -0.16769 27 9 H 1S 0.00663 0.09596 -0.04542 0.03481 0.17744 28 10 H 1S 0.00299 0.07871 -0.04976 0.13847 0.07087 29 11 C 1S 0.04405 0.20569 -0.00366 -0.33847 0.31399 30 1PX 0.00053 -0.05321 0.03964 0.04410 -0.08910 31 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03170 32 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 33 12 C 1S 0.09885 0.18262 -0.02671 -0.30868 -0.30689 34 1PX 0.00116 -0.08344 0.03500 0.07196 0.09603 35 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 36 1PZ -0.04585 -0.04853 0.01272 0.04141 0.04129 37 13 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09583 38 14 H 1S 0.01078 0.06885 -0.00176 -0.11759 0.14626 39 15 H 1S 0.03502 0.05693 -0.01693 -0.10552 -0.14019 40 16 H 1S 0.04545 0.07305 0.00800 -0.13945 -0.09545 41 17 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 42 1PX -0.12195 -0.02345 -0.01411 0.03443 0.01739 43 1PY 0.01074 0.16733 0.42119 0.08142 -0.00054 44 1PZ -0.18347 0.09979 0.09827 -0.05424 -0.04740 45 1D 0 -0.02559 -0.00853 -0.03371 -0.01124 -0.00119 46 1D+1 0.01119 -0.00765 -0.00699 0.00485 0.00459 47 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 48 1D+2 -0.08190 0.00796 -0.02459 -0.01970 -0.00526 49 1D-2 -0.00393 -0.01390 -0.03385 -0.00482 -0.00161 50 18 O 1S 0.39513 0.16931 0.59363 0.15446 0.03066 51 1PX 0.02492 -0.01490 0.04293 0.05876 -0.02199 52 1PY -0.23576 -0.03175 -0.17855 -0.06509 0.01467 53 1PZ 0.00750 0.03345 0.04030 -0.03086 0.00264 54 19 O 1S 0.47507 -0.28200 -0.47888 -0.02377 0.05898 55 1PX 0.02948 -0.02662 -0.03264 0.00838 0.00904 56 1PY 0.22484 -0.07532 -0.09056 0.00981 0.01409 57 1PZ 0.14904 -0.05983 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08466 -0.16803 -0.14117 0.00149 -0.04885 3 1PY -0.14293 0.05061 0.14543 0.10891 -0.12683 4 1PZ 0.09579 -0.12548 -0.13062 -0.02700 0.00518 5 2 C 1S 0.28026 -0.19861 -0.29884 0.04901 -0.12705 6 1PX -0.16265 -0.12118 -0.01990 0.15538 -0.18487 7 1PY -0.05311 -0.07510 0.18804 0.06584 -0.06202 8 1PZ -0.08802 -0.06445 -0.06072 0.09165 -0.09872 9 3 C 1S -0.13616 -0.18340 0.20362 0.16175 -0.13088 10 1PX -0.14825 0.22227 -0.01405 -0.04673 0.09430 11 1PY 0.01977 -0.00031 0.30597 -0.10002 0.13131 12 1PZ -0.08519 0.12752 -0.08083 0.02866 0.05405 13 4 C 1S 0.10887 -0.19991 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17436 0.10166 0.08222 -0.11980 15 1PY 0.14116 0.14450 -0.25720 -0.06327 0.03446 16 1PZ 0.04170 0.06551 0.14590 0.06732 -0.08915 17 5 C 1S -0.30085 -0.17142 -0.28633 -0.07348 0.10648 18 1PX 0.13935 -0.14440 0.05283 -0.15106 0.18571 19 1PY 0.06896 -0.04313 -0.17303 -0.07633 0.08889 20 1PZ 0.07017 -0.08815 0.08588 -0.08115 0.10133 21 6 C 1S -0.26366 0.30220 0.10914 0.16770 -0.18833 22 1PX -0.03376 -0.11955 -0.06542 -0.05363 0.07109 23 1PY -0.20569 -0.15400 -0.22696 0.06319 -0.09169 24 1PZ 0.03404 -0.03768 0.02124 -0.05286 0.07413 25 7 H 1S 0.15053 0.18170 0.05572 -0.11080 0.16354 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02461 -0.06669 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04252 0.05752 28 10 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15391 29 11 C 1S 0.36728 0.27447 -0.15000 0.12078 -0.20911 30 1PX -0.01726 0.09133 -0.02566 0.14435 -0.10422 31 1PY -0.00272 0.05762 -0.17512 0.07432 -0.11822 32 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07160 33 12 C 1S -0.33199 0.31791 -0.16509 -0.09025 0.23976 34 1PX 0.02960 0.09549 -0.07814 -0.16669 0.10616 35 1PY 0.00326 0.02338 0.14302 -0.01678 0.00501 36 1PZ 0.01045 0.05888 -0.08025 -0.02335 0.13812 37 13 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16431 38 14 H 1S 0.16776 0.13581 -0.17390 0.08563 -0.13451 39 15 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15027 40 16 H 1S -0.13516 0.20957 -0.07439 -0.10494 0.18003 41 17 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 42 1PX 0.01674 -0.03053 -0.00520 -0.01561 -0.02092 43 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00062 44 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00341 45 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 46 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 47 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 48 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00643 49 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 50 18 O 1S 0.05732 -0.05197 -0.03152 0.41803 0.29727 51 1PX -0.03522 -0.04909 0.00429 -0.07440 -0.01837 52 1PY 0.03716 0.03396 -0.03244 0.25306 0.15717 53 1PZ 0.00897 0.05785 -0.01113 -0.02188 -0.04159 54 19 O 1S 0.06569 -0.01846 -0.00127 0.40032 0.31364 55 1PX 0.00669 -0.00849 -0.00029 -0.03155 -0.03579 56 1PY 0.00565 -0.00715 0.00759 -0.14194 -0.15215 57 1PZ -0.01140 0.02218 -0.01048 -0.13648 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03727 -0.02564 0.18477 0.01425 -0.02108 2 1PX 0.25915 0.12193 -0.10276 -0.04038 -0.13826 3 1PY 0.22780 -0.24829 -0.12713 -0.01216 -0.11631 4 1PZ 0.11134 0.14841 -0.04242 0.07616 -0.02688 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00655 -0.00803 6 1PX -0.11179 -0.19914 -0.05144 -0.07877 0.04883 7 1PY 0.22486 -0.20050 0.18751 0.05280 -0.05402 8 1PZ -0.12765 -0.07266 -0.10216 0.08096 0.08925 9 3 C 1S -0.10236 -0.02696 0.20189 0.05860 0.02355 10 1PX -0.15141 0.08169 0.16003 -0.10875 -0.12609 11 1PY 0.05269 0.27299 -0.03029 0.07569 0.08703 12 1PZ -0.09879 -0.01191 0.05996 0.20843 -0.02680 13 4 C 1S -0.09189 -0.02705 -0.21227 -0.01079 0.06878 14 1PX -0.11643 0.17193 -0.10948 -0.11265 -0.09376 15 1PY -0.15452 -0.16601 -0.14001 0.01967 -0.13601 16 1PZ -0.02314 0.17008 -0.05925 0.21460 0.02849 17 5 C 1S -0.00557 0.08366 0.17286 0.01081 0.01849 18 1PX -0.00720 -0.23844 -0.00779 -0.08595 0.04005 19 1PY -0.27423 0.02785 0.20119 0.05542 0.01580 20 1PZ 0.07675 -0.16294 -0.07571 0.05897 0.05472 21 6 C 1S -0.03859 -0.03063 -0.19099 -0.01696 -0.01868 22 1PX 0.30361 0.01603 0.14047 -0.04016 -0.10134 23 1PY 0.00764 0.30612 -0.03166 0.03913 0.03062 24 1PZ 0.20125 -0.07346 0.09188 0.05556 -0.04727 25 7 H 1S -0.25527 0.03185 0.21005 0.02023 0.12020 26 8 H 1S -0.17605 0.10698 -0.24344 -0.02844 0.06249 27 9 H 1S -0.18349 0.11602 0.24061 0.03691 -0.00009 28 10 H 1S -0.25328 0.02633 -0.21268 -0.00530 0.07165 29 11 C 1S 0.06474 -0.05331 0.01708 0.04890 -0.03256 30 1PX 0.22168 0.17268 0.20514 -0.07229 0.13495 31 1PY 0.15026 -0.20804 0.29072 0.13076 -0.00036 32 1PZ 0.09524 0.21575 -0.00981 0.19771 0.06726 33 12 C 1S 0.06816 -0.05980 -0.02746 0.04064 -0.01658 34 1PX 0.25317 0.06632 -0.26017 -0.09829 0.07593 35 1PY 0.02640 0.32441 0.11955 0.11922 -0.06327 36 1PZ 0.14573 -0.02012 -0.21397 0.22738 0.09509 37 13 H 1S 0.19354 0.16451 0.10401 0.08796 0.09191 38 14 H 1S 0.07234 -0.22058 0.18061 0.03612 -0.04288 39 15 H 1S 0.07796 -0.21222 -0.17337 -0.02491 0.06888 40 16 H 1S 0.18854 0.14149 -0.11889 0.11856 0.02533 41 17 S 1S 0.03072 -0.00734 0.01926 -0.00648 0.07338 42 1PX 0.00192 -0.06359 -0.04066 0.39718 0.22161 43 1PY -0.03498 0.00450 -0.02758 0.18228 -0.30988 44 1PZ 0.08732 0.08973 -0.00891 -0.21495 -0.00490 45 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01554 46 1D+1 -0.00337 -0.00290 0.00067 -0.01493 -0.01178 47 1D-1 0.01246 0.01549 0.00857 -0.01637 0.06067 48 1D+2 0.00075 0.00395 0.00907 -0.03259 -0.01042 49 1D-2 0.00188 -0.00698 0.00374 0.00075 0.02733 50 18 O 1S 0.01549 -0.02771 0.00327 -0.09497 0.27026 51 1PX -0.02267 -0.07672 -0.03998 0.45803 0.05672 52 1PY 0.06265 -0.00536 0.04537 -0.12514 0.48178 53 1PZ 0.09597 0.13694 0.01595 -0.15935 -0.00972 54 19 O 1S 0.00681 0.05619 -0.05055 0.08532 -0.25808 55 1PX 0.00314 -0.04402 -0.01648 0.29474 0.30331 56 1PY -0.02290 -0.05167 0.05079 0.00586 0.20716 57 1PZ 0.04023 0.00129 0.03775 -0.26843 0.35891 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03193 0.05398 -0.04949 0.00716 2 1PX -0.17867 0.23992 0.09810 0.12994 -0.09959 3 1PY -0.04142 0.11256 0.13243 0.02555 0.33996 4 1PZ -0.10193 0.12752 0.00217 0.02957 -0.01307 5 2 C 1S 0.02376 0.05968 -0.02715 0.05498 0.06996 6 1PX 0.18484 -0.11687 -0.03921 -0.06122 0.08359 7 1PY 0.06887 0.40582 0.02044 -0.12809 -0.03326 8 1PZ 0.10005 -0.17736 -0.07194 -0.05218 0.21988 9 3 C 1S 0.03929 0.04622 -0.03068 0.01776 -0.04984 10 1PX -0.21360 -0.15737 0.19040 0.15520 -0.01940 11 1PY -0.03506 -0.03196 -0.13919 0.07405 -0.14791 12 1PZ -0.14804 -0.08092 0.08458 0.01860 0.20632 13 4 C 1S 0.02346 -0.04403 -0.02538 -0.01001 -0.05466 14 1PX -0.17789 0.17295 0.15878 -0.01772 -0.13883 15 1PY -0.12355 0.06540 0.24168 -0.02054 0.22695 16 1PZ -0.05117 0.06956 0.03757 -0.13017 0.01364 17 5 C 1S 0.01947 -0.06579 0.01680 -0.06878 0.04246 18 1PX 0.14706 -0.06090 -0.08304 0.07927 0.08194 19 1PY 0.17226 0.40629 -0.01147 -0.10183 0.18469 20 1PZ 0.06742 -0.17325 -0.05850 0.00143 0.14735 21 6 C 1S -0.03619 -0.03056 0.01380 0.05909 0.02612 22 1PX -0.20456 -0.23920 0.18039 -0.03967 -0.03045 23 1PY -0.11155 -0.06667 -0.04195 0.00134 -0.28761 24 1PZ -0.09226 -0.14958 0.11777 -0.08936 0.20259 25 7 H 1S 0.11424 -0.17796 -0.09181 -0.11136 -0.13532 26 8 H 1S 0.02141 -0.29555 -0.05242 0.08180 0.12641 27 9 H 1S 0.09212 0.29314 0.02063 -0.10803 0.09915 28 10 H 1S 0.13018 0.17886 -0.15483 0.09504 -0.07941 29 11 C 1S -0.02745 -0.02141 0.01515 -0.03231 -0.04340 30 1PX 0.13819 -0.10999 -0.10610 -0.15906 0.01861 31 1PY 0.10657 -0.08601 -0.26430 0.25767 -0.12941 32 1PZ 0.09385 -0.08808 0.07899 -0.37958 0.16337 33 12 C 1S -0.06368 0.02050 -0.01736 0.02972 -0.02588 34 1PX 0.20494 0.13070 -0.18680 -0.00446 -0.06037 35 1PY 0.00253 0.02110 -0.13439 0.43050 0.38976 36 1PZ 0.02511 0.09366 -0.20410 -0.08184 0.05961 37 13 H 1S 0.12418 -0.11246 -0.01217 -0.27502 0.09303 38 14 H 1S 0.01228 -0.01753 -0.18784 0.29800 -0.17259 39 15 H 1S 0.00474 0.02791 0.00588 -0.28430 -0.27237 40 16 H 1S 0.07333 0.09716 -0.20747 0.17893 0.18920 41 17 S 1S 0.07590 -0.00169 0.08336 0.05282 -0.02532 42 1PX 0.04409 0.00838 0.24947 0.12810 -0.11598 43 1PY 0.07950 -0.05548 -0.06333 -0.05514 -0.05342 44 1PZ 0.34096 -0.00655 0.24277 0.13862 -0.02361 45 1D 0 -0.04886 0.00613 -0.04651 -0.01242 0.00822 46 1D+1 -0.01743 0.00050 -0.03382 -0.02081 0.01473 47 1D-1 0.01008 0.00269 0.02943 0.00885 0.02581 48 1D+2 -0.04062 0.00252 -0.05451 -0.01554 0.00853 49 1D-2 -0.00601 0.00169 0.00101 0.00288 0.00701 50 18 O 1S -0.08601 0.05090 0.05634 0.05410 0.03581 51 1PX 0.12506 -0.02939 0.23417 0.11544 -0.12705 52 1PY -0.12777 0.06861 0.09124 0.10290 0.05867 53 1PZ 0.40030 -0.05091 0.28487 0.05766 0.02352 54 19 O 1S 0.20938 -0.04082 0.06793 0.02771 -0.06067 55 1PX -0.03612 0.02993 0.24980 0.14108 -0.10626 56 1PY -0.37237 0.03601 -0.27020 -0.14047 0.12733 57 1PZ 0.02248 0.05637 0.17382 0.10496 0.08064 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03048 -0.00690 0.01486 0.00819 2 1PX -0.11071 0.28664 -0.07793 -0.02817 -0.05028 3 1PY -0.03930 0.07558 0.01350 0.31418 0.07632 4 1PZ 0.32503 0.08945 0.24447 -0.01775 0.02511 5 2 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00694 6 1PX -0.25213 -0.22494 -0.18171 -0.06697 -0.02084 7 1PY 0.09000 -0.15412 0.06975 -0.30201 -0.05383 8 1PZ 0.17332 -0.21048 0.14180 0.10410 0.06674 9 3 C 1S 0.02285 -0.05795 -0.00767 0.00237 0.01047 10 1PX -0.08805 0.26404 0.00370 0.03808 -0.01317 11 1PY 0.08961 0.09202 -0.01534 0.34539 0.09022 12 1PZ 0.21229 0.04262 0.10918 -0.05558 -0.02378 13 4 C 1S 0.02279 0.06338 0.00112 0.01128 0.01115 14 1PX -0.14892 -0.27709 -0.01796 0.11989 0.10699 15 1PY 0.06815 -0.04915 -0.01504 -0.28991 -0.06186 16 1PZ 0.27285 -0.08626 -0.15369 0.15389 0.04626 17 5 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01874 18 1PX -0.22444 0.26397 0.03542 -0.10747 -0.08865 19 1PY -0.01664 0.07998 -0.01528 0.25270 0.05093 20 1PZ 0.25876 0.18726 0.11827 -0.09232 -0.05115 21 6 C 1S 0.00549 0.02910 0.00091 0.01795 0.00650 22 1PX -0.19360 -0.25696 -0.15974 0.03881 0.02852 23 1PY 0.20730 -0.10013 0.07037 -0.25489 -0.03230 24 1PZ 0.22892 -0.15145 0.08843 0.17819 0.08671 25 7 H 1S 0.01961 -0.23749 -0.01731 -0.17206 -0.02070 26 8 H 1S -0.06655 0.01358 -0.04391 0.24682 0.05703 27 9 H 1S -0.07576 -0.03087 -0.05151 0.24621 0.06159 28 10 H 1S 0.04229 0.24986 0.07413 -0.12846 -0.06259 29 11 C 1S 0.00245 -0.03785 -0.02885 -0.02395 -0.01988 30 1PX -0.18273 0.15950 0.14551 0.05425 -0.04853 31 1PY 0.14393 0.09795 -0.07634 0.13260 0.01235 32 1PZ -0.00639 0.21880 -0.17711 -0.08408 -0.15184 33 12 C 1S -0.01311 0.05462 0.01166 -0.02087 -0.01032 34 1PX -0.09834 -0.16784 -0.10486 0.05107 0.03003 35 1PY -0.10085 -0.12034 -0.04584 -0.17562 -0.06267 36 1PZ 0.01518 -0.19121 0.02756 -0.00379 0.00907 37 13 H 1S -0.11054 0.18916 -0.02598 -0.05174 -0.11267 38 14 H 1S 0.10695 -0.05578 -0.00494 0.12881 0.06986 39 15 H 1S 0.05071 0.04603 0.02516 0.13927 0.04936 40 16 H 1S -0.10203 -0.16649 -0.05007 -0.10169 -0.02815 41 17 S 1S 0.00178 -0.01393 0.02027 0.01518 0.00920 42 1PX -0.15963 -0.01850 0.05202 0.01910 0.00134 43 1PY -0.07427 0.01703 0.04474 -0.01177 0.07675 44 1PZ 0.14040 -0.02934 -0.01628 0.00642 0.02165 45 1D 0 -0.05227 0.00899 0.03629 -0.01717 0.06999 46 1D+1 0.02177 0.00638 -0.03869 -0.01337 0.02843 47 1D-1 -0.01107 0.00253 0.07590 -0.03889 0.12111 48 1D+2 -0.03281 0.00836 0.02061 -0.00531 0.03991 49 1D-2 0.02976 0.03572 -0.12944 -0.04142 0.10627 50 18 O 1S 0.04374 -0.00146 -0.04437 -0.00842 -0.00583 51 1PX -0.01553 0.14004 -0.46456 -0.11634 0.32800 52 1PY -0.02688 0.04917 -0.08797 -0.08751 0.26576 53 1PZ 0.03723 0.00698 0.34562 -0.12954 0.51009 54 19 O 1S -0.00495 -0.00502 0.01089 0.01009 0.00142 55 1PX -0.26790 -0.10734 0.47248 0.13658 -0.32098 56 1PY -0.14350 0.07511 0.11376 -0.15181 0.45450 57 1PZ 0.29541 -0.04289 -0.29305 0.03697 -0.28782 26 27 28 29 30 O O O O V Eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 -0.03547 1 1 C 1S 0.00449 0.00096 0.00158 0.00369 0.00034 2 1PX 0.10421 0.22120 0.05860 0.13551 -0.19445 3 1PY -0.01522 -0.09220 -0.02300 -0.05190 0.08139 4 1PZ -0.09666 -0.35668 -0.08190 -0.18455 0.29681 5 2 C 1S -0.02150 0.00095 -0.00418 -0.01102 -0.00905 6 1PX -0.10363 0.25593 -0.05762 0.15894 0.13980 7 1PY -0.01869 -0.10337 0.01741 -0.07858 -0.07089 8 1PZ 0.06159 -0.37371 0.07673 -0.27848 -0.23029 9 3 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 10 1PX -0.15788 -0.01322 -0.13219 -0.05247 0.17926 11 1PY 0.11685 0.02544 0.05734 0.01485 -0.04831 12 1PZ 0.35682 -0.01761 0.22631 0.14550 -0.30014 13 4 C 1S 0.01277 0.00723 0.00844 0.00244 0.00353 14 1PX -0.01353 -0.20922 -0.16360 0.11141 0.03910 15 1PY -0.03588 0.09703 0.08301 -0.06927 -0.03797 16 1PZ 0.01099 0.37555 0.25469 -0.17908 -0.05788 17 5 C 1S 0.00056 -0.01733 -0.00363 0.00972 -0.01193 18 1PX 0.20837 -0.19962 0.07469 -0.14285 0.16009 19 1PY -0.07384 0.07076 -0.03704 0.07146 -0.07342 20 1PZ -0.28638 0.22087 -0.12059 0.24813 -0.27248 21 6 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 22 1PX 0.21284 -0.00198 0.16259 -0.16603 -0.09776 23 1PY -0.10764 0.01227 -0.06423 0.06269 0.04281 24 1PZ -0.34337 0.03999 -0.24059 0.23767 0.15011 25 7 H 1S -0.02954 0.00574 -0.00168 -0.00650 -0.00267 26 8 H 1S 0.00655 0.00868 -0.00154 -0.00515 0.00700 27 9 H 1S 0.00693 0.00634 -0.00268 0.00190 0.00492 28 10 H 1S 0.01170 -0.01740 -0.00076 0.00583 -0.00292 29 11 C 1S -0.00846 -0.02845 -0.02554 0.01567 -0.03006 30 1PX 0.01662 -0.21308 -0.10202 0.24959 -0.32521 31 1PY 0.02210 0.14204 0.05457 -0.16343 0.20195 32 1PZ -0.03392 0.10940 0.07716 -0.25137 0.33668 33 12 C 1S -0.03820 0.00160 -0.02783 -0.05733 -0.04038 34 1PX -0.29368 0.01889 -0.01809 -0.28196 -0.21127 35 1PY -0.04298 0.00253 -0.02824 -0.00191 0.01411 36 1PZ 0.38781 0.01226 -0.03830 0.39108 0.30779 37 13 H 1S -0.01371 -0.08125 -0.03797 0.01146 -0.01290 38 14 H 1S 0.02583 0.05519 0.00130 -0.01468 -0.00334 39 15 H 1S 0.05508 0.00596 -0.00528 0.01738 0.00936 40 16 H 1S -0.02401 0.00905 -0.06033 0.00560 0.03855 41 17 S 1S -0.12814 -0.12407 0.40071 0.22279 0.06946 42 1PX -0.05683 -0.10183 0.09567 0.19453 0.18857 43 1PY 0.01821 -0.02373 -0.07410 0.03704 -0.04991 44 1PZ -0.07163 -0.01440 0.26015 0.00786 -0.01118 45 1D 0 -0.08091 -0.00554 0.11081 0.00101 -0.01035 46 1D+1 0.02485 -0.01596 0.00139 0.03541 0.03053 47 1D-1 0.07671 0.08470 -0.10780 -0.06422 0.00149 48 1D+2 -0.11436 -0.04959 0.22885 0.08445 0.05579 49 1D-2 -0.00832 -0.06150 -0.01227 0.02913 -0.02779 50 18 O 1S -0.01921 0.04051 0.03106 -0.05286 0.04918 51 1PX -0.04155 -0.20505 -0.26781 -0.04675 -0.20261 52 1PY -0.17928 -0.08987 0.29789 0.10170 0.02075 53 1PZ 0.25913 0.25081 -0.12155 -0.05776 0.10052 54 19 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 55 1PX -0.05402 0.20826 -0.11610 -0.22847 -0.11349 56 1PY 0.02677 0.14333 -0.12537 -0.15806 -0.02209 57 1PZ 0.29368 -0.00904 -0.38176 -0.00876 -0.01158 31 32 33 34 35 V V V V V Eigenvalues -- -0.00813 0.02267 0.03184 0.04512 0.09321 1 1 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00569 2 1PX -0.02220 0.10037 0.14849 -0.21043 -0.18655 3 1PY 0.01016 -0.04315 -0.06140 0.08903 0.08099 4 1PZ 0.03380 -0.14837 -0.23566 0.32171 0.29078 5 2 C 1S 0.00662 -0.00194 -0.00828 -0.00243 -0.00427 6 1PX -0.05904 -0.01759 -0.25218 0.11396 0.18809 7 1PY 0.03437 0.00235 0.08439 -0.04837 -0.07505 8 1PZ 0.10460 0.02250 0.36252 -0.17604 -0.28383 9 3 C 1S 0.00390 0.02479 0.00337 -0.02122 0.03616 10 1PX 0.14023 -0.11885 0.15319 0.10774 -0.19565 11 1PY -0.05250 0.05458 -0.05225 -0.06354 0.10295 12 1PZ -0.18630 0.21953 -0.28388 -0.17774 0.33793 13 4 C 1S 0.00756 -0.01521 -0.00804 0.02058 -0.03406 14 1PX -0.12983 0.10273 0.16421 -0.12415 0.19250 15 1PY 0.05618 -0.05370 -0.09453 0.05247 -0.08690 16 1PZ 0.19847 -0.16528 -0.26927 0.21021 -0.32662 17 5 C 1S 0.00198 0.00447 -0.00980 0.00286 0.00322 18 1PX -0.08951 0.06742 -0.26143 -0.09758 -0.19294 19 1PY 0.03868 -0.02720 0.10683 0.04220 0.08319 20 1PZ 0.13878 -0.08704 0.35880 0.15048 0.28946 21 6 C 1S -0.00140 0.00110 -0.00079 -0.00277 -0.00386 22 1PX 0.13517 -0.11998 0.13826 0.19240 0.18862 23 1PY -0.05652 0.04820 -0.06167 -0.08082 -0.07833 24 1PZ -0.20568 0.18186 -0.21092 -0.29363 -0.28918 25 7 H 1S 0.00125 -0.00063 -0.00298 -0.00199 -0.00170 26 8 H 1S -0.00158 -0.00076 0.00296 -0.00167 0.00681 27 9 H 1S -0.00026 -0.00037 0.00188 0.00144 -0.00711 28 10 H 1S 0.00122 0.00094 -0.00417 0.00197 0.00185 29 11 C 1S -0.00153 0.01107 -0.00549 0.01872 0.00569 30 1PX 0.10626 -0.07109 -0.21391 0.21097 -0.15292 31 1PY -0.06366 0.04329 0.12377 -0.12085 0.08021 32 1PZ -0.12108 0.08832 0.21797 -0.20427 0.13980 33 12 C 1S 0.05025 0.01460 -0.03756 -0.04601 0.02523 34 1PX 0.09940 0.10401 -0.16915 -0.15401 0.14513 35 1PY 0.00826 -0.00801 0.00563 -0.00339 0.00486 36 1PZ -0.14305 -0.16403 0.22975 0.19293 -0.16372 37 13 H 1S -0.02330 0.01798 0.00980 0.00287 0.01668 38 14 H 1S 0.01026 -0.00656 -0.01345 0.01727 -0.02411 39 15 H 1S 0.00952 -0.00748 0.00117 -0.01248 0.00425 40 16 H 1S 0.04458 -0.02867 0.01934 0.00363 -0.02972 41 17 S 1S -0.04106 -0.17548 0.02150 -0.07278 0.00053 42 1PX 0.60121 0.42772 -0.02328 -0.01988 0.03221 43 1PY 0.12426 -0.12771 -0.08785 -0.06519 -0.15920 44 1PZ -0.32408 0.43626 0.12965 0.44796 -0.15166 45 1D 0 -0.05868 -0.00705 0.00178 0.01404 -0.02373 46 1D+1 0.03529 0.08697 0.01915 0.05618 -0.02731 47 1D-1 0.01615 0.06039 0.00059 0.03998 -0.06537 48 1D+2 0.02527 -0.12329 0.00465 -0.10655 0.01396 49 1D-2 0.01009 -0.02512 -0.02143 -0.00044 -0.03664 50 18 O 1S -0.01287 0.10000 0.04086 0.02252 0.04707 51 1PX -0.26867 -0.13184 -0.02211 0.08282 -0.00354 52 1PY -0.06700 -0.29561 -0.01174 -0.14238 -0.04235 53 1PZ 0.12896 -0.15762 -0.00555 -0.20515 0.09273 54 19 O 1S 0.00655 0.09224 -0.00044 0.07024 -0.05578 55 1PX -0.30379 -0.15173 0.00937 0.05150 -0.04886 56 1PY -0.03324 0.35061 0.03486 0.22902 -0.06987 57 1PZ 0.17770 0.00490 -0.05488 -0.04846 -0.05513 36 37 38 39 40 V V V V V Eigenvalues -- 0.10420 0.14092 0.14311 0.15866 0.16928 1 1 C 1S 0.00068 0.06623 0.02311 -0.17004 0.16970 2 1PX -0.03526 -0.07487 0.11459 0.04585 -0.16715 3 1PY 0.01563 0.22720 0.06839 -0.33916 0.31230 4 1PZ 0.05096 -0.11622 0.05087 0.12180 -0.19643 5 2 C 1S -0.00214 0.05518 0.17347 -0.11807 -0.14734 6 1PX 0.03366 0.00674 0.30463 -0.10509 -0.28259 7 1PY -0.01599 0.15989 0.29383 -0.16942 -0.15203 8 1PZ -0.05666 -0.03384 0.13268 -0.01900 -0.14178 9 3 C 1S 0.01245 0.11937 -0.14076 0.42700 0.23706 10 1PX -0.05203 -0.04971 0.34547 -0.12277 -0.13700 11 1PY 0.03116 0.46997 0.27468 0.17309 -0.21445 12 1PZ 0.07239 -0.15650 0.12482 -0.15340 -0.04137 13 4 C 1S -0.01692 -0.05886 -0.09481 -0.35236 -0.16150 14 1PX 0.05428 -0.21689 0.33495 0.10568 0.22110 15 1PY -0.02660 0.43054 0.09506 0.33763 -0.00221 16 1PZ -0.11282 -0.24828 0.17323 0.00380 0.15067 17 5 C 1S -0.00248 -0.10996 0.14090 0.12573 0.13903 18 1PX -0.04970 -0.15492 0.30725 0.16263 0.29307 19 1PY 0.01992 0.14354 0.03283 -0.05027 0.14350 20 1PZ 0.06275 -0.15685 0.20626 0.11828 0.15466 21 6 C 1S -0.00117 -0.05682 -0.00981 0.18094 -0.13105 22 1PX 0.03590 -0.03986 0.09450 0.09720 0.03370 23 1PY -0.01499 0.24183 0.10952 -0.30812 0.41395 24 1PZ -0.05704 -0.08428 0.02817 0.15089 -0.09151 25 7 H 1S -0.00102 0.05678 0.17097 -0.07458 -0.07709 26 8 H 1S 0.00359 0.18395 0.02549 -0.04313 0.12129 27 9 H 1S -0.00297 -0.18690 -0.03168 0.02035 -0.17158 28 10 H 1S -0.00151 -0.10078 0.13691 0.08153 0.04777 29 11 C 1S -0.01123 -0.03450 -0.10056 0.04834 0.02272 30 1PX -0.11084 0.03754 0.14703 0.02452 0.04122 31 1PY 0.05891 0.10114 0.13045 0.04345 0.00118 32 1PZ 0.09805 -0.09223 0.08761 -0.03711 0.04915 33 12 C 1S -0.00098 0.02886 -0.06465 -0.10259 -0.06587 34 1PX 0.02006 -0.08698 0.13138 0.08399 0.05462 35 1PY -0.01283 0.08906 0.04141 0.01005 -0.07390 36 1PZ -0.03671 -0.02687 0.11081 0.05509 0.01518 37 13 H 1S -0.00360 0.11426 -0.11375 -0.02935 -0.10500 38 14 H 1S -0.02009 -0.15604 0.04230 -0.12289 0.02153 39 15 H 1S 0.02148 0.14545 0.05886 0.09317 -0.05111 40 16 H 1S -0.02011 -0.06522 -0.14943 0.00642 0.10038 41 17 S 1S 0.00722 -0.00152 0.00078 0.00155 0.00134 42 1PX -0.01042 0.00643 -0.00206 -0.00261 -0.00351 43 1PY 0.70655 -0.01081 0.00277 -0.00338 0.00226 44 1PZ 0.16308 0.00497 0.00804 0.00220 -0.00164 45 1D 0 0.12293 -0.00577 0.00023 -0.00167 0.00185 46 1D+1 0.03162 0.00079 0.00168 0.00326 0.00197 47 1D-1 0.24992 -0.00288 0.00310 -0.00173 -0.00005 48 1D+2 0.07015 -0.00420 0.00198 -0.00373 -0.00086 49 1D-2 0.14535 -0.00439 -0.00117 -0.00056 0.00201 50 18 O 1S -0.16449 0.00125 -0.00063 -0.00075 -0.00078 51 1PX -0.15174 0.00095 0.00124 0.00438 0.00106 52 1PY 0.28830 -0.01019 0.00343 -0.00160 0.00251 53 1PZ -0.14125 -0.00365 -0.00158 -0.00132 0.00138 54 19 O 1S 0.16925 -0.00087 0.00159 -0.00077 -0.00028 55 1PX 0.11589 -0.00400 0.00197 -0.00068 0.00113 56 1PY 0.11662 0.00288 0.00238 -0.00098 -0.00185 57 1PZ 0.29300 -0.00395 0.00040 -0.00251 -0.00006 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19371 0.20681 0.20817 1 1 C 1S 0.23122 -0.15211 0.03386 0.45053 0.02001 2 1PX 0.19469 0.00299 0.32822 0.11309 -0.06970 3 1PY -0.02126 -0.05330 0.13545 -0.12059 0.00693 4 1PZ 0.12877 0.02447 0.17642 0.10357 -0.04824 5 2 C 1S -0.17964 0.02215 -0.27255 -0.21825 0.04240 6 1PX 0.14252 -0.05878 0.15240 0.29259 0.01094 7 1PY -0.17570 -0.07352 -0.04072 -0.10436 0.14904 8 1PZ 0.14890 -0.03247 0.11121 0.21635 -0.03384 9 3 C 1S 0.30743 -0.18680 -0.04010 -0.12123 -0.06445 10 1PX 0.26312 -0.28059 -0.12254 -0.20196 0.06544 11 1PY -0.15363 -0.07106 0.04140 0.04588 0.10552 12 1PZ 0.17106 -0.10917 -0.08076 -0.11627 0.03414 13 4 C 1S 0.26521 0.32851 -0.21306 0.05078 -0.07842 14 1PX -0.05575 0.27100 -0.17421 0.08572 0.13829 15 1PY 0.12080 0.20755 -0.16274 0.07660 0.00137 16 1PZ -0.07738 0.06160 -0.03818 0.01409 0.10757 17 5 C 1S -0.16528 -0.21579 -0.23300 0.22517 0.19127 18 1PX -0.08922 0.10839 0.14491 -0.13043 -0.01681 19 1PY 0.16878 0.15328 0.11875 -0.02917 -0.21902 20 1PZ -0.10976 0.04473 0.05731 -0.07640 0.04990 21 6 C 1S 0.08932 0.24750 -0.00711 -0.26443 -0.21017 22 1PX 0.06586 0.18976 0.28318 -0.03680 -0.08696 23 1PY 0.11813 0.07822 0.15718 -0.06187 -0.10801 24 1PZ 0.01274 0.09406 0.14579 -0.00463 -0.02542 25 7 H 1S -0.04627 0.09907 0.31721 -0.32875 -0.06473 26 8 H 1S -0.10684 -0.07507 0.11415 -0.05011 0.10843 27 9 H 1S -0.08356 0.07007 0.11632 -0.18958 0.05272 28 10 H 1S -0.02478 -0.00719 0.31025 0.19365 0.09528 29 11 C 1S -0.16168 -0.30270 0.12927 0.01330 -0.13579 30 1PX 0.04079 0.20958 -0.21603 0.13890 -0.23534 31 1PY 0.17259 0.30855 -0.19105 0.05897 0.14366 32 1PZ -0.08104 0.01674 -0.09494 0.10346 -0.30560 33 12 C 1S -0.21987 0.11682 0.00822 0.04271 -0.11728 34 1PX 0.32506 -0.27299 -0.13127 -0.19546 -0.12370 35 1PY -0.19495 -0.02754 -0.01379 0.07241 -0.32847 36 1PZ 0.18313 -0.18481 -0.09205 -0.13510 -0.10570 37 13 H 1S 0.17382 0.07009 0.10636 -0.17660 0.42267 38 14 H 1S -0.06985 -0.00545 -0.01795 0.01866 -0.18519 39 15 H 1S -0.15247 -0.01734 0.02451 0.10350 -0.17000 40 16 H 1S 0.05908 0.16756 0.11009 0.08881 0.39034 41 17 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 42 1PX -0.01085 0.00881 -0.00007 0.00322 -0.00423 43 1PY 0.00403 0.00200 -0.00271 -0.00100 -0.00160 44 1PZ 0.00389 -0.00382 -0.00129 -0.00078 -0.00019 45 1D 0 0.00601 -0.00261 -0.00169 -0.00329 -0.00207 46 1D+1 0.01023 -0.00236 -0.00162 -0.00381 0.00785 47 1D-1 -0.00156 0.00238 -0.00062 0.00223 -0.00134 48 1D+2 -0.00427 0.00325 0.00087 0.00122 0.00206 49 1D-2 -0.00264 -0.00332 0.00234 -0.00018 -0.00105 50 18 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00126 51 1PX -0.00795 -0.01166 0.00478 0.00098 -0.00519 52 1PY 0.00205 -0.00323 -0.00013 -0.00118 0.00080 53 1PZ -0.00044 0.00102 -0.00210 0.00019 -0.00327 54 19 O 1S 0.00032 0.00050 -0.00063 -0.00019 -0.00055 55 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00292 56 1PY -0.00157 0.00093 -0.00004 0.00084 -0.00063 57 1PZ -0.00097 0.00206 -0.00100 -0.00061 -0.00186 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22319 0.22498 1 1 C 1S -0.04374 0.08843 0.15107 -0.23702 -0.05271 2 1PX 0.00929 -0.02642 -0.15489 0.18152 -0.23487 3 1PY -0.06435 -0.00183 -0.10127 0.21894 -0.20399 4 1PZ 0.02519 -0.01820 -0.07550 0.05982 -0.09849 5 2 C 1S 0.07140 -0.21043 0.09624 -0.12083 0.05004 6 1PX 0.03625 -0.06332 0.02103 -0.13907 -0.09476 7 1PY -0.00727 0.15761 -0.09742 -0.04122 0.19618 8 1PZ 0.02220 -0.08066 0.04317 -0.07733 -0.11299 9 3 C 1S 0.01212 0.12220 -0.05346 0.05867 -0.03701 10 1PX 0.02034 0.01567 -0.01044 -0.04521 0.03670 11 1PY 0.11408 -0.04342 -0.08769 -0.21350 0.01960 12 1PZ -0.00014 0.01890 -0.00895 0.01087 0.01371 13 4 C 1S -0.11440 0.08763 -0.03344 0.15169 0.06257 14 1PX -0.02427 0.02299 0.04308 0.11073 -0.06901 15 1PY 0.02208 0.20957 -0.09881 0.03902 -0.01984 16 1PZ -0.03496 -0.06923 0.08334 0.05717 -0.04280 17 5 C 1S 0.12881 -0.21386 -0.06187 0.29189 -0.03338 18 1PX 0.01931 -0.05455 0.12049 -0.20757 -0.06670 19 1PY 0.22735 -0.37544 0.03996 0.00144 0.22498 20 1PZ -0.04744 0.07706 0.06551 -0.13878 -0.10908 21 6 C 1S 0.14928 -0.16117 0.02937 -0.25577 -0.09358 22 1PX -0.03052 0.00441 0.09697 -0.03481 0.36176 23 1PY -0.03477 0.02045 0.12843 -0.25007 -0.06233 24 1PZ -0.01316 -0.00369 0.02920 0.04813 0.25712 25 7 H 1S 0.00414 -0.08874 -0.26968 0.39074 -0.23458 26 8 H 1S -0.07890 0.32897 -0.17827 0.09412 0.18254 27 9 H 1S -0.30659 0.45604 0.04336 -0.27134 -0.19292 28 10 H 1S -0.13342 0.11500 0.05509 0.20226 0.44782 29 11 C 1S -0.32067 -0.27191 -0.17395 -0.16217 -0.02770 30 1PX -0.09115 0.10652 -0.24401 0.00835 -0.00081 31 1PY -0.39188 -0.12482 -0.00514 0.08564 -0.04320 32 1PZ 0.13544 0.15482 -0.23629 -0.04556 0.02115 33 12 C 1S -0.13420 -0.10097 -0.03335 -0.03432 0.22575 34 1PX -0.08100 0.06170 0.03063 0.06837 0.08655 35 1PY -0.11132 0.06571 0.39452 0.21537 -0.11321 36 1PZ -0.08037 0.01904 0.01477 0.03274 0.11233 37 13 H 1S 0.16267 0.02036 0.43406 0.13913 0.02270 38 14 H 1S 0.58433 0.34943 -0.01329 0.03710 0.06199 39 15 H 1S 0.03938 0.10734 0.37999 0.18504 -0.30064 40 16 H 1S 0.21838 -0.01595 -0.29612 -0.16508 -0.16785 41 17 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 42 1PX -0.00172 -0.00016 0.00497 0.00233 0.00453 43 1PY -0.00150 0.00046 -0.00459 -0.00034 0.00472 44 1PZ -0.00024 0.00069 -0.00142 -0.00082 -0.00147 45 1D 0 0.00108 0.00296 0.00116 0.00332 0.00222 46 1D+1 0.00426 0.00226 -0.00546 -0.00178 -0.00333 47 1D-1 -0.00073 0.00053 0.00160 0.00138 -0.00156 48 1D+2 0.00745 0.00177 0.00587 0.00172 0.00014 49 1D-2 -0.00051 -0.00315 -0.00947 -0.00642 0.00380 50 18 O 1S -0.00285 -0.00206 0.00013 -0.00017 -0.00045 51 1PX 0.00072 -0.00178 -0.00199 -0.00439 -0.00380 52 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 53 1PZ -0.00569 -0.00241 -0.00307 -0.00013 0.00283 54 19 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 55 1PX 0.00205 0.00033 -0.00320 -0.00187 -0.00165 56 1PY -0.00001 0.00021 0.00092 0.00008 0.00030 57 1PZ 0.00014 0.00030 0.00092 0.00085 0.00395 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28458 0.29402 0.30006 1 1 C 1S 0.04158 0.09340 0.00026 -0.00010 0.00050 2 1PX 0.07992 0.14223 0.00021 -0.00031 0.00029 3 1PY -0.23707 0.05180 -0.00012 -0.00018 -0.00050 4 1PZ 0.11529 0.07870 0.00009 -0.00025 0.00010 5 2 C 1S -0.35449 -0.12963 -0.00018 0.00137 0.00020 6 1PX 0.01046 0.08133 0.00016 -0.00038 0.00115 7 1PY 0.35774 -0.09003 0.00009 0.00134 0.00084 8 1PZ -0.08363 0.07784 0.00071 0.00178 0.00136 9 3 C 1S -0.08247 -0.00732 -0.00134 0.00081 -0.00464 10 1PX -0.00144 -0.19978 -0.00016 0.00922 -0.00387 11 1PY -0.13867 0.05875 0.00030 0.00093 0.00264 12 1PZ 0.03089 -0.15317 -0.00415 -0.00997 -0.00264 13 4 C 1S 0.03133 -0.09644 0.00031 -0.00037 -0.00279 14 1PX 0.04563 0.10046 -0.00181 0.00140 0.00146 15 1PY -0.13446 0.08065 0.00183 -0.00043 -0.00211 16 1PZ 0.07601 0.05048 0.00300 -0.00070 -0.00022 17 5 C 1S 0.05885 0.08129 -0.00019 0.00030 0.00093 18 1PX 0.07719 0.05581 0.00045 0.00032 0.00102 19 1PY 0.18408 -0.10207 -0.00023 -0.00008 0.00029 20 1PZ -0.00228 0.06683 -0.00037 0.00041 0.00106 21 6 C 1S 0.29388 0.02704 0.00010 0.00009 0.00035 22 1PX -0.10218 -0.17369 0.00004 0.00007 -0.00011 23 1PY -0.03667 0.01326 0.00009 -0.00003 0.00006 24 1PZ -0.05844 -0.11878 -0.00011 -0.00014 -0.00051 25 7 H 1S -0.10496 0.05566 -0.00007 -0.00014 -0.00029 26 8 H 1S 0.54492 0.00358 0.00009 -0.00057 0.00023 27 9 H 1S -0.15916 0.04137 0.00035 0.00000 -0.00032 28 10 H 1S -0.29204 -0.18612 -0.00008 -0.00006 -0.00037 29 11 C 1S 0.04867 -0.16089 0.00776 -0.00195 -0.00291 30 1PX -0.04144 -0.07915 0.01339 -0.00480 -0.00951 31 1PY 0.06217 -0.05343 -0.00260 0.00314 -0.00071 32 1PZ -0.06618 -0.05629 -0.01230 0.00351 0.00694 33 12 C 1S -0.03407 0.49654 0.00251 -0.01531 0.02164 34 1PX -0.01153 0.06918 -0.00425 -0.02666 0.01338 35 1PY 0.09828 -0.07394 0.00279 -0.00332 0.00390 36 1PZ -0.02209 0.15957 -0.00077 0.02031 -0.03083 37 13 H 1S 0.03137 0.20926 -0.00228 -0.00070 -0.00206 38 14 H 1S -0.10246 0.10518 -0.00095 -0.00006 0.00051 39 15 H 1S 0.09215 -0.44230 0.00070 0.00303 -0.00267 40 16 H 1S -0.02271 -0.38522 -0.00162 0.00434 -0.00679 41 17 S 1S -0.00098 0.00069 -0.11266 -0.00197 0.07727 42 1PX 0.00001 0.01394 -0.00624 0.04044 -0.02240 43 1PY -0.00076 0.00729 -0.00365 0.00547 0.02697 44 1PZ -0.00008 -0.00517 0.00995 -0.01399 -0.06724 45 1D 0 0.00040 0.00254 0.47526 0.72216 0.23511 46 1D+1 -0.00201 -0.01268 0.42615 -0.50141 0.65151 47 1D-1 0.00155 -0.00171 -0.40610 -0.21810 0.10905 48 1D+2 0.00052 0.00421 0.55133 -0.40273 -0.51223 49 1D-2 -0.00149 0.00482 -0.00939 0.05306 -0.42973 50 18 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05330 51 1PX 0.00051 -0.00771 0.08305 -0.04254 0.00638 52 1PY -0.00024 -0.00324 -0.17070 -0.01521 0.15378 53 1PZ -0.00020 0.00425 0.11898 0.03330 -0.01169 54 19 O 1S -0.00032 0.00243 0.06195 0.00272 -0.04893 55 1PX 0.00052 -0.00564 0.10583 -0.07094 -0.04422 56 1PY 0.00031 0.00094 0.06576 -0.01462 -0.11426 57 1PZ -0.00066 0.00869 0.19191 0.05078 -0.06025 56 57 V V Eigenvalues -- 0.30521 0.33598 1 1 C 1S 0.00029 -0.00014 2 1PX 0.00025 -0.00016 3 1PY -0.00018 0.00002 4 1PZ 0.00003 -0.00015 5 2 C 1S 0.00013 0.00050 6 1PX 0.00075 -0.00029 7 1PY 0.00034 0.00014 8 1PZ 0.00039 0.00043 9 3 C 1S -0.00220 0.00024 10 1PX -0.00089 0.00078 11 1PY -0.00006 0.00125 12 1PZ -0.00104 -0.00049 13 4 C 1S 0.00064 0.00109 14 1PX 0.00328 -0.00084 15 1PY -0.00130 0.00188 16 1PZ -0.00161 0.00237 17 5 C 1S 0.00058 0.00003 18 1PX -0.00008 0.00006 19 1PY -0.00001 -0.00010 20 1PZ 0.00016 -0.00014 21 6 C 1S -0.00011 -0.00004 22 1PX -0.00028 0.00005 23 1PY -0.00011 -0.00004 24 1PZ 0.00003 -0.00003 25 7 H 1S -0.00010 0.00000 26 8 H 1S 0.00014 -0.00050 27 9 H 1S -0.00044 0.00010 28 10 H 1S -0.00005 0.00002 29 11 C 1S -0.01057 0.00608 30 1PX -0.01763 0.01731 31 1PY 0.00970 -0.00630 32 1PZ 0.01287 -0.01248 33 12 C 1S 0.00464 0.00126 34 1PX 0.00422 0.00029 35 1PY 0.01423 0.00005 36 1PZ -0.00884 -0.00032 37 13 H 1S 0.00167 0.00663 38 14 H 1S 0.00105 0.00147 39 15 H 1S 0.00525 -0.00064 40 16 H 1S -0.00295 -0.00096 41 17 S 1S 0.02458 0.01349 42 1PX -0.00695 -0.00002 43 1PY -0.00354 -0.20606 44 1PZ -0.01749 -0.06904 45 1D 0 -0.12206 0.35693 46 1D+1 0.32327 0.12084 47 1D-1 -0.34356 0.72230 48 1D+2 -0.34795 0.14934 49 1D-2 0.77284 0.38910 50 18 O 1S -0.01358 0.08221 51 1PX -0.13165 0.01012 52 1PY 0.02255 -0.19442 53 1PZ 0.05267 -0.04866 54 19 O 1S -0.01750 -0.10320 55 1PX 0.11240 -0.00852 56 1PY -0.01227 -0.22140 57 1PZ -0.09103 -0.08839 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX -0.04916 0.99535 3 1PY -0.04586 0.04715 1.00998 4 1PZ -0.01861 0.02842 0.00840 0.94450 5 2 C 1S 0.31386 0.40921 -0.07360 0.29114 1.11259 6 1PX -0.40070 -0.13913 0.01103 -0.66942 0.01903 7 1PY 0.09951 0.01406 0.13531 0.21130 -0.05912 8 1PZ -0.28724 -0.67173 0.21056 0.39126 0.02939 9 3 C 1S -0.00160 -0.01290 -0.00771 -0.01149 0.27386 10 1PX 0.00000 0.02422 -0.01151 -0.02007 -0.29692 11 1PY 0.00237 0.01515 0.01181 0.01719 -0.34235 12 1PZ 0.00177 -0.02270 0.00579 0.03949 -0.11714 13 4 C 1S -0.02497 -0.00150 -0.01895 -0.00552 -0.01122 14 1PX 0.01410 -0.04070 0.03360 0.04601 0.00026 15 1PY 0.01090 0.02188 -0.00777 -0.01322 0.01466 16 1PZ 0.00734 0.05332 -0.00937 -0.09696 -0.00786 17 5 C 1S 0.00211 -0.00683 -0.00467 -0.00004 -0.02102 18 1PX -0.00081 0.01129 0.01376 -0.01160 -0.00363 19 1PY 0.01085 -0.01179 0.01922 -0.00495 0.01214 20 1PZ -0.00362 -0.00820 0.01030 0.02530 -0.00650 21 6 C 1S 0.26729 -0.07809 0.43896 -0.17103 0.00153 22 1PX 0.09429 0.14230 0.09069 -0.17228 -0.00815 23 1PY -0.43264 0.09063 -0.52984 0.30406 0.00301 24 1PZ 0.18222 -0.17181 0.30734 0.16828 -0.00491 25 7 H 1S 0.57064 -0.51601 -0.58345 -0.17872 -0.02028 26 8 H 1S -0.01514 -0.00912 -0.00467 -0.00853 0.56855 27 9 H 1S 0.04822 -0.01002 0.06792 -0.02655 0.00797 28 10 H 1S -0.01806 0.00110 -0.01916 0.00554 0.03942 29 11 C 1S 0.00401 -0.00257 0.00221 0.00682 0.02064 30 1PX -0.00462 -0.01866 0.00592 0.02890 -0.02386 31 1PY -0.00664 0.01116 -0.00884 -0.01992 -0.02133 32 1PZ -0.00044 0.01546 -0.00682 -0.02510 0.00389 33 12 C 1S 0.02298 0.01428 0.00158 0.03880 -0.02065 34 1PX -0.02729 -0.08980 0.03188 0.06598 0.02482 35 1PY 0.00059 0.00816 -0.00128 -0.00478 0.02122 36 1PZ -0.01017 0.07835 -0.03581 -0.14626 0.00480 37 13 H 1S -0.00223 -0.00556 -0.00039 0.00942 0.00346 38 14 H 1S -0.00146 0.00131 -0.00038 -0.00525 -0.00802 39 15 H 1S 0.00476 0.00734 0.00024 0.00048 -0.01861 40 16 H 1S -0.00618 -0.00083 -0.00318 -0.01711 0.04962 41 17 S 1S 0.00047 0.02374 -0.01007 -0.03487 0.00148 42 1PX 0.00029 0.02632 -0.01093 -0.03995 -0.00450 43 1PY -0.00002 -0.00123 0.00070 0.00256 -0.00120 44 1PZ -0.00053 -0.00302 0.00063 0.00186 0.00604 45 1D 0 -0.00034 -0.00109 0.00029 0.00065 0.00195 46 1D+1 -0.00014 0.00549 -0.00249 -0.00896 -0.00018 47 1D-1 -0.00012 -0.00172 0.00070 0.00229 0.00061 48 1D+2 0.00034 0.01154 -0.00471 -0.01648 -0.00016 49 1D-2 0.00021 -0.00291 0.00138 0.00479 -0.00069 50 18 O 1S -0.00009 0.00229 -0.00112 -0.00403 0.00124 51 1PX 0.00041 -0.03476 0.01512 0.05324 -0.00193 52 1PY 0.00045 0.01107 -0.00444 -0.01549 -0.00024 53 1PZ 0.00024 0.01701 -0.00712 -0.02502 -0.00032 54 19 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00017 55 1PX -0.00048 -0.02004 0.00822 0.02960 0.00248 56 1PY -0.00053 -0.01250 0.00504 0.01722 0.00156 57 1PZ 0.00026 -0.00169 0.00097 0.00349 -0.00272 6 7 8 9 10 6 1PX 1.01257 7 1PY -0.02674 1.06604 8 1PZ -0.02692 -0.02146 1.05181 9 3 C 1S 0.30191 0.36538 0.10987 1.09041 10 1PX -0.14699 -0.38072 -0.21292 -0.01933 0.90025 11 1PY -0.38073 -0.30283 -0.07778 0.00627 0.01199 12 1PZ -0.23160 -0.09369 0.22308 0.01002 0.04202 13 4 C 1S -0.01235 -0.02571 -0.00303 0.28239 -0.09994 14 1PX 0.00937 -0.01438 -0.00385 0.07495 0.14952 15 1PY 0.01680 0.03036 0.01248 -0.43076 0.09647 16 1PZ -0.01710 -0.01983 0.01434 0.19350 -0.18712 17 5 C 1S 0.00112 -0.01416 0.00537 -0.00903 0.00521 18 1PX -0.09567 0.02486 0.12038 -0.01624 0.00162 19 1PY 0.03001 -0.01045 -0.05931 0.01088 0.01027 20 1PZ 0.11482 -0.05760 -0.19210 -0.01253 0.01138 21 6 C 1S 0.00534 -0.01156 0.00674 -0.02481 0.01500 22 1PX 0.00264 0.00898 0.01597 -0.00837 -0.03233 23 1PY -0.01682 0.01549 -0.02036 0.00871 0.00220 24 1PZ 0.02545 -0.00281 -0.00857 -0.01632 0.06240 25 7 H 1S 0.01547 -0.00809 0.01021 0.05088 -0.04606 26 8 H 1S 0.15583 -0.72471 0.29250 -0.01473 0.01850 27 9 H 1S 0.00032 0.00251 -0.00104 0.04045 -0.01136 28 10 H 1S -0.04440 0.01101 -0.03067 0.00656 -0.00518 29 11 C 1S 0.02216 0.02577 0.00318 -0.01057 0.00787 30 1PX -0.00260 -0.03994 -0.04036 0.00707 0.03247 31 1PY -0.03418 -0.01729 0.01376 0.01738 -0.03773 32 1PZ -0.01846 0.01481 0.03564 -0.01636 -0.02202 33 12 C 1S -0.01701 0.00058 -0.00793 0.31187 0.44224 34 1PX 0.00705 0.03171 0.02749 -0.44484 -0.23650 35 1PY 0.00283 0.00106 -0.00146 0.11072 0.11810 36 1PZ 0.02837 0.00699 -0.02897 -0.22934 -0.55322 37 13 H 1S 0.00321 0.00465 0.00017 -0.01534 0.01563 38 14 H 1S -0.00829 -0.01248 -0.00224 0.05132 -0.01677 39 15 H 1S -0.01214 -0.01789 -0.00424 -0.00419 -0.01310 40 16 H 1S 0.05377 0.04208 0.00459 -0.00541 -0.02432 41 17 S 1S -0.00296 0.00471 0.00833 -0.00047 -0.04783 42 1PX 0.01492 -0.01163 -0.03039 -0.02079 -0.09398 43 1PY 0.00638 -0.00576 -0.01352 0.00125 0.00272 44 1PZ -0.01592 0.01639 0.03702 0.00103 0.00795 45 1D 0 -0.00341 0.00370 0.00856 -0.00275 0.00061 46 1D+1 0.00256 -0.00042 -0.00331 -0.00497 -0.02550 47 1D-1 0.00099 -0.00017 -0.00087 0.00069 0.00374 48 1D+2 -0.00159 0.00055 0.00202 0.00259 -0.01615 49 1D-2 0.00127 -0.00123 -0.00285 0.00138 0.00702 50 18 O 1S -0.00298 0.00372 0.00729 -0.00271 -0.00564 51 1PX 0.00077 -0.00514 -0.00550 0.01789 0.08629 52 1PY -0.00257 0.00037 0.00301 0.00631 -0.01753 53 1PZ 0.00248 -0.00072 -0.00449 -0.00547 -0.03937 54 19 O 1S -0.00031 0.00072 0.00109 -0.00056 0.00425 55 1PX -0.00794 0.00397 0.01407 0.01434 0.06221 56 1PY -0.00422 0.00400 0.00946 -0.00249 0.02511 57 1PZ 0.00902 -0.00708 -0.01842 -0.00247 -0.00634 11 12 13 14 15 11 1PY 0.93294 12 1PZ -0.00698 0.88484 13 4 C 1S 0.44066 -0.15309 1.08720 14 1PX 0.08007 -0.17170 -0.01349 1.00768 15 1PY -0.51103 0.28216 -0.00781 -0.02288 0.98691 16 1PZ 0.32962 0.20789 0.01073 -0.05133 0.03016 17 5 C 1S -0.00984 -0.00032 0.27506 -0.37036 0.05023 18 1PX -0.01963 0.00791 0.38431 -0.32492 0.03545 19 1PY 0.01416 0.00121 -0.07085 0.05200 0.09249 20 1PZ -0.01974 -0.01237 0.29021 -0.44936 0.09273 21 6 C 1S 0.00191 0.01032 -0.00216 0.00255 -0.00008 22 1PX 0.01490 0.06263 -0.01594 0.00254 -0.00435 23 1PY -0.03094 -0.02705 -0.00785 0.01744 0.00133 24 1PZ -0.02391 -0.08133 -0.00955 0.02464 -0.01949 25 7 H 1S -0.05288 -0.01946 0.00595 -0.00519 -0.00195 26 8 H 1S 0.00693 0.01220 0.04017 0.01046 -0.05310 27 9 H 1S 0.05575 -0.01657 -0.01714 0.02540 0.00450 28 10 H 1S -0.00137 -0.00468 0.05029 -0.05789 0.00696 29 11 C 1S -0.01493 -0.00962 0.31628 0.33567 0.36214 30 1PX 0.00926 -0.05052 -0.33830 0.04217 -0.49189 31 1PY 0.02066 0.02064 -0.37912 -0.49957 -0.21671 32 1PZ -0.00600 0.04081 -0.05197 -0.30968 0.07384 33 12 C 1S -0.10567 0.19352 -0.01392 -0.00564 0.01653 34 1PX 0.07388 -0.63022 0.01555 -0.00669 -0.02211 35 1PY 0.09406 0.10211 -0.02423 0.00785 0.02547 36 1PZ 0.14871 0.40468 0.00943 0.02087 -0.02837 37 13 H 1S -0.02229 -0.01341 -0.01337 -0.01008 -0.02538 38 14 H 1S 0.06762 -0.01337 -0.01228 -0.01621 -0.01123 39 15 H 1S -0.01384 0.01175 0.05008 0.01479 -0.06259 40 16 H 1S 0.01988 0.02990 -0.01461 0.00936 0.01064 41 17 S 1S 0.01524 0.08590 -0.00136 -0.00749 0.00314 42 1PX 0.01721 0.12177 0.00251 0.04260 -0.01068 43 1PY 0.00494 0.00031 0.00261 0.05106 -0.02407 44 1PZ -0.00016 -0.01195 -0.00089 -0.06293 0.03543 45 1D 0 -0.00060 -0.00627 -0.00074 -0.01553 0.00866 46 1D+1 0.00517 0.02726 0.00068 0.00401 -0.00185 47 1D-1 -0.00015 -0.00545 0.00028 -0.00342 0.00333 48 1D+2 0.00608 0.03616 -0.00043 -0.01246 0.00533 49 1D-2 -0.00250 -0.00875 0.00342 0.01467 -0.00362 50 18 O 1S -0.00047 0.00526 -0.00006 -0.03325 0.02166 51 1PX -0.02251 -0.12220 0.00985 0.02890 -0.01555 52 1PY 0.00693 0.03876 0.00625 -0.01075 0.01016 53 1PZ 0.00960 0.06148 -0.00128 -0.01316 0.00851 54 19 O 1S -0.00028 -0.00749 0.00077 0.00299 -0.00003 55 1PX -0.01312 -0.08092 -0.00053 -0.02322 0.00746 56 1PY -0.00746 -0.04754 0.00110 -0.01922 0.01401 57 1PZ 0.00254 0.00665 0.00204 0.03883 -0.01770 16 17 18 19 20 16 1PZ 1.06010 17 5 C 1S -0.27985 1.10926 18 1PX -0.46804 -0.00790 0.96208 19 1PY 0.10575 0.06391 -0.00946 1.04599 20 1PZ -0.00918 -0.02556 0.00529 -0.03123 0.96196 21 6 C 1S 0.00479 0.31407 -0.30605 -0.38874 -0.09087 22 1PX 0.03534 0.32152 0.05936 -0.44356 -0.42360 23 1PY 0.00140 0.37801 -0.44136 -0.26573 0.03277 24 1PZ -0.01976 0.10816 -0.42591 0.03501 0.59947 25 7 H 1S -0.00378 0.03963 -0.03311 -0.04245 -0.00966 26 8 H 1S 0.02596 0.00867 0.00155 -0.00291 0.00281 27 9 H 1S 0.01569 0.56957 -0.12661 0.73266 -0.29278 28 10 H 1S -0.04462 -0.01826 0.00484 0.01441 -0.00290 29 11 C 1S 0.04645 -0.01867 -0.00594 -0.01408 -0.00809 30 1PX -0.40423 0.01913 0.02651 -0.01319 -0.01492 31 1PY 0.13069 -0.00311 0.00081 0.00060 0.02759 32 1PZ 0.47648 0.01695 -0.00759 0.00396 0.02980 33 12 C 1S -0.01035 0.01956 0.02975 -0.00887 0.01222 34 1PX 0.03583 -0.03129 -0.01957 -0.00027 -0.06102 35 1PY -0.01291 0.00939 0.00991 -0.00095 0.00923 36 1PZ -0.03286 -0.00663 -0.03785 0.01455 0.04037 37 13 H 1S -0.00173 0.05165 0.06275 -0.00562 0.02936 38 14 H 1S -0.01382 -0.01834 -0.01910 0.00648 -0.00769 39 15 H 1S 0.02698 -0.00568 -0.00858 0.00327 -0.00521 40 16 H 1S -0.02899 0.00427 0.00293 -0.00083 0.00793 41 17 S 1S 0.01103 0.00352 -0.00848 0.00504 0.02339 42 1PX -0.06009 -0.00064 -0.01315 0.00558 0.01701 43 1PY -0.06667 0.00110 0.00205 -0.00045 -0.00095 44 1PZ 0.09294 -0.00135 -0.00121 -0.00043 -0.00090 45 1D 0 0.02120 0.00000 -0.00088 0.00040 0.00154 46 1D+1 -0.00585 0.00003 -0.00195 0.00085 0.00314 47 1D-1 0.00514 -0.00053 -0.00012 -0.00015 -0.00103 48 1D+2 0.01715 0.00167 -0.00544 0.00315 0.01304 49 1D-2 -0.01748 -0.00087 0.00138 -0.00090 -0.00490 50 18 O 1S 0.04977 0.00023 -0.00290 0.00136 0.00617 51 1PX -0.04233 -0.00715 0.01862 -0.01060 -0.04920 52 1PY 0.01883 0.00166 -0.00555 0.00356 0.01349 53 1PZ 0.01835 0.00278 -0.00885 0.00519 0.02142 54 19 O 1S -0.00231 -0.00048 0.00068 -0.00053 -0.00253 55 1PX 0.03318 -0.00036 0.00837 -0.00386 -0.01353 56 1PY 0.03091 -0.00241 0.00189 -0.00184 -0.00935 57 1PZ -0.05309 -0.00036 0.00312 -0.00147 -0.00664 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX -0.05887 1.06237 23 1PY 0.00307 -0.01544 0.98569 24 1PZ -0.03855 0.01086 0.00633 1.05509 25 7 H 1S -0.02011 -0.00525 0.02365 -0.01076 0.85745 26 8 H 1S 0.04769 0.01569 -0.06611 0.02791 -0.01463 27 9 H 1S -0.01807 -0.01341 -0.01272 -0.00626 -0.01421 28 10 H 1S 0.57179 -0.64684 0.09616 -0.45505 -0.01123 29 11 C 1S 0.02348 0.01517 0.02793 0.01809 0.00551 30 1PX -0.02141 -0.08535 0.00472 0.09840 -0.00639 31 1PY -0.01729 0.02699 -0.03834 -0.07268 -0.00395 32 1PZ -0.00604 0.07204 -0.03703 -0.11634 0.00063 33 12 C 1S 0.00412 0.00126 0.00081 0.00106 -0.00756 34 1PX -0.00660 0.00648 -0.00075 -0.01272 0.01168 35 1PY 0.00289 -0.00069 -0.00004 0.00399 -0.00004 36 1PZ -0.00436 -0.01491 0.00557 0.01700 0.00519 37 13 H 1S -0.00788 -0.00966 -0.00845 -0.00327 0.00040 38 14 H 1S 0.00411 0.00372 0.00252 0.00327 -0.00076 39 15 H 1S -0.00127 -0.00122 -0.00167 0.00007 -0.00416 40 16 H 1S -0.00196 -0.00737 0.00483 0.00835 0.01036 41 17 S 1S -0.00031 0.00372 -0.00202 -0.00670 0.00024 42 1PX 0.00014 -0.02043 0.00853 0.03129 -0.00076 43 1PY -0.00007 -0.01652 0.00649 0.02492 -0.00052 44 1PZ 0.00029 0.02695 -0.00986 -0.03999 0.00165 45 1D 0 -0.00001 0.00585 -0.00228 -0.00886 0.00043 46 1D+1 -0.00013 -0.00193 0.00080 0.00272 0.00018 47 1D-1 0.00017 0.00111 -0.00027 -0.00140 0.00010 48 1D+2 -0.00007 0.00384 -0.00196 -0.00632 -0.00016 49 1D-2 0.00021 -0.00447 0.00218 0.00726 -0.00015 50 18 O 1S 0.00024 0.01156 -0.00434 -0.01727 0.00042 51 1PX 0.00082 -0.01105 0.00570 0.01867 -0.00070 52 1PY 0.00016 0.00423 -0.00193 -0.00681 -0.00024 53 1PZ -0.00014 0.00275 -0.00168 -0.00514 -0.00014 54 19 O 1S 0.00006 -0.00030 0.00037 0.00072 0.00012 55 1PX 0.00019 0.01116 -0.00464 -0.01667 0.00017 56 1PY 0.00041 0.00893 -0.00277 -0.01239 0.00063 57 1PZ -0.00004 -0.01606 0.00656 0.02444 -0.00057 26 27 28 29 30 26 8 H 1S 0.83822 27 9 H 1S 0.01118 0.85648 28 10 H 1S -0.01189 -0.01430 0.84640 29 11 C 1S -0.00669 -0.01191 -0.00661 1.13724 30 1PX 0.00791 0.00790 0.00682 0.02253 0.94310 31 1PY 0.00630 0.00937 0.00661 0.05716 0.01814 32 1PZ -0.00304 -0.00449 0.00303 0.02815 0.13031 33 12 C 1S -0.01037 -0.00788 0.00515 -0.02318 -0.03346 34 1PX 0.01187 0.01117 -0.00780 -0.01405 -0.11948 35 1PY -0.00639 -0.00523 0.00104 -0.01743 -0.00636 36 1PZ -0.00029 0.00350 -0.00092 0.01249 0.15285 37 13 H 1S -0.00252 0.00440 0.01092 0.55877 0.56219 38 14 H 1S 0.00937 0.01966 -0.00377 0.55509 -0.08548 39 15 H 1S 0.01875 0.00896 -0.00011 0.00981 0.01175 40 16 H 1S 0.00397 -0.00295 0.00075 0.00277 0.01473 41 17 S 1S -0.00078 -0.00044 0.00096 0.01170 0.07357 42 1PX -0.00230 -0.00037 -0.00041 0.01064 0.06069 43 1PY 0.00003 0.00068 0.00010 0.02514 0.02417 44 1PZ 0.00005 -0.00110 -0.00030 -0.02262 -0.02360 45 1D 0 0.00012 -0.00022 -0.00001 -0.00349 0.00221 46 1D+1 -0.00026 0.00002 0.00004 0.00166 0.01008 47 1D-1 0.00013 -0.00018 -0.00017 -0.00498 -0.00398 48 1D+2 -0.00053 -0.00023 0.00045 0.00039 0.03885 49 1D-2 0.00017 0.00003 -0.00026 0.00200 -0.00598 50 18 O 1S -0.00042 -0.00056 0.00004 -0.01139 0.02867 51 1PX 0.00199 0.00039 -0.00169 -0.03894 -0.17748 52 1PY -0.00047 -0.00031 0.00041 0.02449 0.10679 53 1PZ -0.00117 -0.00065 0.00058 0.00833 0.09369 54 19 O 1S 0.00030 0.00001 -0.00015 0.00034 -0.00595 55 1PX 0.00007 0.00014 -0.00011 -0.00481 -0.03750 56 1PY 0.00016 -0.00018 -0.00068 -0.01181 -0.03248 57 1PZ 0.00064 0.00045 -0.00016 0.00887 -0.00539 31 32 33 34 35 31 1PY 1.02695 32 1PZ -0.08675 0.99422 33 12 C 1S 0.02341 0.01485 1.12810 34 1PX 0.06548 0.10374 0.06622 1.09155 35 1PY -0.00392 -0.01559 -0.01405 0.02403 1.17044 36 1PZ -0.10850 -0.18470 0.00523 -0.04984 0.00383 37 13 H 1S -0.02348 0.57715 0.00270 -0.00412 0.01367 38 14 H 1S 0.68778 -0.42328 0.00817 0.00533 0.00575 39 15 H 1S -0.00682 -0.00248 0.54997 0.15246 -0.76331 40 16 H 1S -0.01759 -0.00336 0.55226 0.41994 0.58001 41 17 S 1S -0.04440 -0.07142 0.00720 0.04956 -0.00149 42 1PX -0.04108 -0.06098 -0.08622 -0.13804 -0.01881 43 1PY -0.00832 -0.00675 -0.02482 -0.05859 0.02596 44 1PZ 0.00311 -0.01213 0.08998 0.18389 0.02044 45 1D 0 -0.00271 -0.00446 0.01896 0.04271 0.00925 46 1D+1 -0.00697 -0.01092 -0.02115 -0.03082 -0.00585 47 1D-1 -0.00033 -0.00745 -0.00265 -0.00744 0.01322 48 1D+2 -0.02658 -0.03676 0.00147 0.01089 0.00191 49 1D-2 0.00381 0.00661 0.00124 -0.00359 -0.00195 50 18 O 1S -0.02298 -0.03818 0.00553 0.02033 -0.00703 51 1PX 0.11824 0.16996 0.02733 0.02067 0.00233 52 1PY -0.04939 -0.09131 0.00672 0.02514 0.00714 53 1PZ -0.06167 -0.08997 -0.03294 -0.03610 -0.01368 54 19 O 1S 0.00286 0.00386 0.00455 0.00623 0.00836 55 1PX 0.02489 0.03679 0.04214 0.06756 0.01193 56 1PY 0.01529 0.01791 0.02124 0.02701 0.00971 57 1PZ 0.00592 0.01608 -0.03165 -0.06537 0.00865 36 37 38 39 40 36 1PZ 1.13953 37 13 H 1S 0.00087 0.84886 38 14 H 1S 0.00087 -0.00751 0.85259 39 15 H 1S 0.22528 0.00081 0.00391 0.82641 40 16 H 1S 0.36532 0.04373 -0.00054 0.01238 0.82668 41 17 S 1S -0.09192 0.00876 0.00404 0.00026 -0.00990 42 1PX 0.22359 0.01088 -0.00707 -0.00516 -0.02304 43 1PY 0.08463 0.02904 0.01109 -0.01604 0.01306 44 1PZ -0.21976 -0.02567 0.00285 0.01194 0.04235 45 1D 0 -0.04026 -0.00407 -0.00212 -0.00095 0.01324 46 1D+1 0.05027 0.00027 -0.00049 -0.00014 -0.00723 47 1D-1 0.01580 -0.00514 0.00259 -0.00662 0.00989 48 1D+2 -0.03633 -0.00270 -0.00554 -0.00793 -0.01100 49 1D-2 0.00389 0.00490 -0.00052 0.00132 0.00104 50 18 O 1S -0.02768 -0.00465 0.00261 0.00535 -0.00150 51 1PX -0.02779 0.00144 -0.00582 0.00529 0.02364 52 1PY -0.05283 0.02005 0.00635 -0.01566 -0.00633 53 1PZ 0.02107 0.01919 0.00621 0.00177 -0.02036 54 19 O 1S 0.00178 0.00090 0.00157 -0.00052 0.01078 55 1PX -0.09571 -0.00678 0.00316 0.00118 0.01887 56 1PY -0.00590 -0.01133 0.00017 0.00497 0.02371 57 1PZ 0.09640 0.01287 0.00098 -0.00638 0.00458 41 42 43 44 45 41 17 S 1S 1.87478 42 1PX 0.17421 0.83040 43 1PY -0.04278 -0.00239 0.77143 44 1PZ 0.20074 0.05602 -0.03129 0.85481 45 1D 0 0.06425 0.04173 -0.03851 -0.00504 0.07088 46 1D+1 0.01023 -0.04240 -0.00052 -0.03343 0.00069 47 1D-1 -0.08722 -0.04791 -0.06834 -0.07514 -0.01266 48 1D+2 0.14929 0.06200 -0.04489 0.11829 0.09566 49 1D-2 0.01061 0.01132 -0.04447 -0.00001 0.00815 50 18 O 1S 0.05176 -0.09439 0.32834 -0.05477 -0.05774 51 1PX -0.00121 0.51481 0.23734 -0.08904 -0.06240 52 1PY -0.19468 0.33484 -0.58786 0.23626 0.17558 53 1PZ -0.05897 -0.07663 0.12035 0.47503 -0.04825 54 19 O 1S 0.06760 -0.07432 -0.26681 -0.23403 -0.01486 55 1PX -0.03190 0.55301 -0.14436 -0.17563 -0.01630 56 1PY 0.19264 -0.23740 -0.13993 -0.64954 0.12949 57 1PZ 0.06865 -0.21433 -0.52487 0.03029 -0.23909 46 47 48 49 50 46 1D+1 0.01593 47 1D-1 -0.00269 0.12717 48 1D+2 0.00715 -0.08186 0.18493 49 1D-2 0.02259 0.00366 0.01166 0.07816 50 18 O 1S -0.00184 0.01007 -0.10842 -0.02692 1.88458 51 1PX 0.01604 0.03643 -0.17087 0.23755 -0.02682 52 1PY 0.01284 0.01704 0.26591 0.14702 0.23188 53 1PZ -0.02541 0.33391 -0.14812 -0.01255 -0.02738 54 19 O 1S 0.01262 0.09039 -0.08110 0.01673 0.04429 55 1PX -0.13606 0.11421 -0.15172 -0.24027 0.06042 56 1PY 0.04415 0.25634 -0.01912 0.07561 -0.02122 57 1PZ 0.01973 0.10028 -0.32540 0.06021 0.09449 51 52 53 54 55 51 1PX 1.62488 52 1PY 0.03960 1.42177 53 1PZ 0.05817 -0.02541 1.71420 54 19 O 1S 0.05041 -0.02948 0.09247 1.87481 55 1PX -0.21592 -0.14280 0.08228 -0.03752 1.64450 56 1PY 0.05469 0.16831 0.22622 -0.20958 -0.00397 57 1PZ 0.13748 -0.10619 -0.01907 -0.15353 0.01988 56 57 56 1PY 1.47308 57 1PZ -0.12106 1.62950 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99535 3 1PY 0.00000 0.00000 1.00998 4 1PZ 0.00000 0.00000 0.00000 0.94450 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.00000 1.06604 8 1PZ 0.00000 0.00000 1.05181 9 3 C 1S 0.00000 0.00000 0.00000 1.09041 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90025 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93294 12 1PZ 0.00000 0.88484 13 4 C 1S 0.00000 0.00000 1.08720 14 1PX 0.00000 0.00000 0.00000 1.00768 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98691 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06010 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96208 19 1PY 0.00000 0.00000 0.00000 1.04599 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96196 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.00000 1.06237 23 1PY 0.00000 0.00000 0.98569 24 1PZ 0.00000 0.00000 0.00000 1.05509 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83822 27 9 H 1S 0.00000 0.85648 28 10 H 1S 0.00000 0.00000 0.84640 29 11 C 1S 0.00000 0.00000 0.00000 1.13724 30 1PX 0.00000 0.00000 0.00000 0.00000 0.94310 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.02695 32 1PZ 0.00000 0.99422 33 12 C 1S 0.00000 0.00000 1.12810 34 1PX 0.00000 0.00000 0.00000 1.09155 35 1PY 0.00000 0.00000 0.00000 0.00000 1.17044 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.13953 37 13 H 1S 0.00000 0.84886 38 14 H 1S 0.00000 0.00000 0.85259 39 15 H 1S 0.00000 0.00000 0.00000 0.82641 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82668 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.87478 42 1PX 0.00000 0.83040 43 1PY 0.00000 0.00000 0.77143 44 1PZ 0.00000 0.00000 0.00000 0.85481 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07088 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.01593 47 1D-1 0.00000 0.12717 48 1D+2 0.00000 0.00000 0.18493 49 1D-2 0.00000 0.00000 0.00000 0.07816 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88458 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.62488 52 1PY 0.00000 1.42177 53 1PZ 0.00000 0.00000 1.71420 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64450 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47308 57 1PZ 0.00000 1.62950 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00998 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05181 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88484 13 4 C 1S 1.08720 14 1PX 1.00768 15 1PY 0.98691 16 1PZ 1.06010 17 5 C 1S 1.10926 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96196 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.85745 26 8 H 1S 0.83822 27 9 H 1S 0.85648 28 10 H 1S 0.84640 29 11 C 1S 1.13724 30 1PX 0.94310 31 1PY 1.02695 32 1PZ 0.99422 33 12 C 1S 1.12810 34 1PX 1.09155 35 1PY 1.17044 36 1PZ 1.13953 37 13 H 1S 0.84886 38 14 H 1S 0.85259 39 15 H 1S 0.82641 40 16 H 1S 0.82668 41 17 S 1S 1.87478 42 1PX 0.83040 43 1PY 0.77143 44 1PZ 0.85481 45 1D 0 0.07088 46 1D+1 0.01593 47 1D-1 0.12717 48 1D+2 0.18493 49 1D-2 0.07816 50 18 O 1S 1.88458 51 1PX 1.62488 52 1PY 1.42177 53 1PZ 1.71420 54 19 O 1S 1.87481 55 1PX 1.64450 56 1PY 1.47308 57 1PZ 1.62950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058306 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852585 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826407 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826676 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808481 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645433 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.058306 2 C -0.243014 3 C 0.191549 4 C -0.141888 5 C -0.079288 6 C -0.209051 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 C -0.101498 12 C -0.529615 13 H 0.151137 14 H 0.147415 15 H 0.173593 16 H 0.173324 17 S 1.191519 18 O -0.645433 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084241 2 C -0.081229 3 C 0.191549 4 C -0.141888 5 C 0.064229 6 C -0.055449 11 C 0.197054 12 C -0.182698 17 S 1.191519 18 O -0.645433 19 O -0.621894 APT charges: 1 1 C -0.058306 2 C -0.243014 3 C 0.191549 4 C -0.141888 5 C -0.079288 6 C -0.209051 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 C -0.101498 12 C -0.529615 13 H 0.151137 14 H 0.147415 15 H 0.173593 16 H 0.173324 17 S 1.191519 18 O -0.645433 19 O -0.621894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084241 2 C -0.081229 3 C 0.191549 4 C -0.141888 5 C 0.064229 6 C -0.055449 11 C 0.197054 12 C -0.182698 17 S 1.191519 18 O -0.645433 19 O -0.621894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4957 Tot= 2.8933 N-N= 3.410614496688D+02 E-N=-6.107030485206D+02 KE=-3.438852660075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910243 2 O -1.097432 -1.073310 3 O -1.081545 -0.901501 4 O -1.015896 -1.014809 5 O -0.989768 -1.004422 6 O -0.902937 -0.910541 7 O -0.846320 -0.860949 8 O -0.773033 -0.778209 9 O -0.746393 -0.663242 10 O -0.713355 -0.678521 11 O -0.633003 -0.623531 12 O -0.610603 -0.581175 13 O -0.591271 -0.608804 14 O -0.564097 -0.457036 15 O -0.542229 -0.411874 16 O -0.534581 -0.438507 17 O -0.527144 -0.524051 18 O -0.517157 -0.439439 19 O -0.510290 -0.510882 20 O -0.496218 -0.483934 21 O -0.478662 -0.444143 22 O -0.454124 -0.442668 23 O -0.439604 -0.332767 24 O -0.433486 -0.429625 25 O -0.424430 -0.287701 26 O -0.399858 -0.381534 27 O -0.378275 -0.372095 28 O -0.341872 -0.293113 29 O -0.310618 -0.335638 30 V -0.035467 -0.293174 31 V -0.008133 -0.172468 32 V 0.022670 -0.138756 33 V 0.031840 -0.272286 34 V 0.045124 -0.197327 35 V 0.093212 -0.224273 36 V 0.104199 -0.046661 37 V 0.140925 -0.216701 38 V 0.143111 -0.210924 39 V 0.158659 -0.229720 40 V 0.169284 -0.198196 41 V 0.181689 -0.213873 42 V 0.187315 -0.207647 43 V 0.193706 -0.211951 44 V 0.206815 -0.223420 45 V 0.208170 -0.236788 46 V 0.212829 -0.253336 47 V 0.214350 -0.248329 48 V 0.214705 -0.242258 49 V 0.223194 -0.221078 50 V 0.224977 -0.220831 51 V 0.226758 -0.233531 52 V 0.233130 -0.242232 53 V 0.284579 -0.064570 54 V 0.294016 -0.120917 55 V 0.300057 -0.096019 56 V 0.305209 -0.103162 57 V 0.335984 -0.038831 Total kinetic energy from orbitals=-3.438852660075D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.479 5.262 124.275 19.023 1.582 50.904 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 -0.000000652 0.000001121 -0.000001675 2 6 0.000001679 0.000001473 0.000000341 3 6 -0.000009087 0.000001870 -0.000003992 4 6 -0.000013508 -0.000011216 0.000001189 5 6 0.000003313 0.000001330 0.000001835 6 6 -0.000001129 -0.000002337 0.000000372 7 1 0.000000245 -0.000000191 -0.000000662 8 1 -0.000000193 0.000000241 0.000000420 9 1 0.000000407 -0.000000391 -0.000000489 10 1 -0.000000282 0.000000030 0.000000580 11 6 0.000008103 0.000005782 -0.000003424 12 6 0.000009412 -0.000001206 0.000002047 13 1 -0.000001442 -0.000000918 0.000004883 14 1 0.000001122 0.000000290 -0.000000541 15 1 -0.000000101 0.000000512 0.000001375 16 1 0.000000709 0.000001324 -0.000003218 17 16 -0.000000932 -0.000006443 0.000003598 18 8 0.000004114 0.000008940 -0.000001596 19 8 -0.000001779 -0.000000211 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013508 RMS 0.000003869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011787 RMS 0.000003059 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07427 0.08135 0.08680 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40346 0.41842 0.44153 0.46895 Eigenvalues --- 0.49350 0.60789 0.64173 0.67702 0.70873 Eigenvalues --- 0.89986 Eigenvectors required to have negative eigenvalues: R15 D20 D25 D28 D18 1 -0.70900 0.30529 -0.29620 -0.25696 0.23901 R18 R19 A27 R7 D17 1 -0.17500 0.14838 -0.13239 0.12585 -0.11690 RFO step: Lambda0=1.416849100D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015427 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59701 0.00001 0.00000 0.00000 0.00000 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R14 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R15 3.97393 0.00000 0.00000 0.00020 0.00020 3.97413 R16 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 4.08137 0.00000 0.00000 0.00016 0.00016 4.08153 R19 2.74354 0.00001 0.00000 0.00001 0.00001 2.74355 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10222 0.00001 0.00000 0.00002 0.00002 2.10224 A9 2.12210 -0.00001 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11246 -0.00001 0.00000 -0.00002 -0.00002 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16420 0.00000 0.00000 -0.00005 -0.00005 2.16416 A20 2.13290 0.00000 0.00000 0.00003 0.00003 2.13293 A21 1.70422 0.00000 0.00000 0.00006 0.00006 1.70428 A22 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A23 1.74826 0.00000 0.00000 -0.00007 -0.00007 1.74819 A24 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A25 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A26 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27720 0.00000 0.00000 -0.00005 -0.00005 2.27715 A28 2.11826 -0.00001 0.00000 -0.00009 -0.00009 2.11817 A29 1.98693 -0.00001 0.00000 0.00005 0.00005 1.98698 D1 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13222 0.00000 0.00000 -0.00005 -0.00005 -3.13227 D4 0.00783 0.00000 0.00000 -0.00003 -0.00003 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00314 0.00000 0.00000 0.00008 0.00008 -0.00306 D10 -3.02156 0.00000 0.00000 0.00011 0.00011 -3.02145 D11 3.13993 0.00000 0.00000 0.00007 0.00007 3.14000 D12 0.12151 0.00000 0.00000 0.00010 0.00010 0.12161 D13 -0.02033 0.00000 0.00000 -0.00009 -0.00009 -0.02041 D14 -3.03836 0.00000 0.00000 -0.00009 -0.00009 -3.03844 D15 2.99661 0.00000 0.00000 -0.00011 -0.00011 2.99649 D16 -0.02142 0.00000 0.00000 -0.00011 -0.00011 -0.02154 D17 -0.04708 0.00000 0.00000 -0.00008 -0.00008 -0.04716 D18 -2.79849 0.00000 0.00000 -0.00013 -0.00013 -2.79862 D19 -3.06047 0.00000 0.00000 -0.00005 -0.00005 -3.06052 D20 0.47130 0.00000 0.00000 -0.00010 -0.00010 0.47120 D21 0.03407 0.00000 0.00000 0.00006 0.00006 0.03413 D22 -3.11824 0.00000 0.00000 0.00006 0.00006 -3.11818 D23 3.05279 0.00000 0.00000 0.00005 0.00005 3.05284 D24 -0.09952 0.00000 0.00000 0.00006 0.00006 -0.09946 D25 -0.37589 0.00000 0.00000 -0.00001 -0.00001 -0.37590 D26 2.90590 0.00000 0.00000 -0.00002 -0.00002 2.90588 D27 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D28 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D29 -0.10915 0.00000 0.00000 -0.00002 -0.00002 -0.10917 D30 -1.97945 0.00000 0.00000 0.00002 0.00002 -1.97943 D31 -0.02334 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D32 3.12594 0.00000 0.00000 -0.00002 -0.00002 3.12592 D33 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D34 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00449 D35 -0.69759 0.00001 0.00000 0.00031 0.00031 -0.69728 D36 -2.87538 0.00000 0.00000 0.00028 0.00028 -2.87509 D37 1.78191 0.00000 0.00000 -0.00037 -0.00037 1.78155 D38 2.34487 0.00000 0.00000 -0.00036 -0.00036 2.34451 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.493087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0827 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(13,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4485 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.5875 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0353 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(4,11,13) 123.9998 -DE/DX = 0.0 ! ! A20 A(4,11,14) 122.206 -DE/DX = 0.0 ! ! A21 A(4,11,18) 97.6446 -DE/DX = 0.0 ! ! A22 A(13,11,14) 113.364 -DE/DX = 0.0 ! ! A23 A(14,11,18) 100.1678 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.3434 -DE/DX = 0.0 ! ! A25 A(3,12,16) 122.7965 -DE/DX = 0.0 ! ! A26 A(15,12,16) 112.471 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4742 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3672 -DE/DX = 0.0 ! ! A29 A(13,18,17) 113.8425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8459 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.463 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4876 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.792 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.18 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -173.1229 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 6.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1646 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0851 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 171.6929 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -1.2275 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -2.6972 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -160.3416 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) -175.3521 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) 27.0035 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9521 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6618 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9119 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -5.702 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) -21.5368 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 166.4958 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 59.3355 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 165.7136 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -6.2537 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -113.414 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3371 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1033 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3036 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.256 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) -39.9691 -DE/DX = 0.0 ! ! D36 D(14,11,18,17) -164.747 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.0962 -DE/DX = 0.0 ! ! D38 D(19,17,18,13) 134.3512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457494 1.460590 0.000000 4 C 2.849567 2.498106 1.460332 0.000000 5 C 2.429962 2.823594 2.503954 1.459661 0.000000 6 C 1.448638 2.437527 2.861510 2.457279 1.353578 7 H 1.090112 2.136621 3.457652 3.938745 3.392270 8 H 2.134530 1.089601 2.183457 3.472306 3.913094 9 H 3.433317 3.913800 3.476400 2.182397 1.090372 10 H 2.180870 3.397222 3.948298 3.457248 2.138019 11 C 4.214414 3.761347 2.462879 1.368437 2.455794 12 C 3.696418 2.460968 1.374276 2.474597 3.772750 13 H 4.923988 4.218383 2.778844 2.169938 3.457918 14 H 4.862338 4.633559 3.452424 2.150874 2.710760 15 H 4.045004 2.698922 2.146822 3.463881 4.642958 16 H 4.604370 3.445810 2.162522 2.791086 4.229014 17 S 4.667466 3.762098 2.810878 3.169340 4.262332 18 O 4.867639 4.196500 3.002453 2.657160 3.703584 19 O 4.436260 3.663588 3.252331 3.822148 4.588761 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438155 2.491030 0.000000 9 H 2.134666 4.305260 5.003201 0.000000 10 H 1.087818 2.463593 4.306865 2.495499 0.000000 11 C 3.692102 5.303134 4.634370 2.658871 4.590118 12 C 4.230056 4.593140 2.664170 4.643473 5.315916 13 H 4.614385 6.007242 4.921885 3.720815 5.570235 14 H 4.053590 5.925111 5.577754 2.462338 4.776147 15 H 4.870218 4.762364 2.443760 5.589006 5.929557 16 H 4.932131 5.557795 3.705792 4.934290 6.013955 17 S 4.886539 5.550996 4.091379 4.880531 5.858537 18 O 4.661702 5.871031 4.821993 4.039484 5.575141 19 O 4.860329 5.116533 3.823210 5.303172 5.730173 11 12 13 14 15 11 C 0.000000 12 C 2.885806 0.000000 13 H 1.084532 2.682044 0.000000 14 H 1.083282 3.951736 1.811501 0.000000 15 H 3.967070 1.082709 3.713314 5.028617 0.000000 16 H 2.694948 1.083721 2.098253 3.720070 1.801016 17 S 3.115826 2.325897 3.050793 3.811252 2.796132 18 O 2.102914 2.870425 2.159768 2.529830 3.705676 19 O 4.155882 3.032107 4.317364 4.809844 3.172084 16 17 18 19 16 H 0.000000 17 S 2.545733 0.000000 18 O 2.775481 1.451818 0.000000 19 O 3.624573 1.425869 2.613104 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 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575516 0.8107342 0.6888391 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RPM6|ZDO|C8H8O2S1|FT614|31-Oct-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity pop=full gfprint||Tit le Card Required||0,1|C,-2.515563,-1.171121,-0.231257|C,-1.427754,-1.4 02051,0.54122|C,-0.489661,-0.335229,0.880625|C,-0.762839,0.998524,0.35 2378|C,-1.936025,1.173565,-0.498272|C,-2.778689,0.148895,-0.766863|H,- 3.219547,-1.966435,-0.476669|H,-1.214704,-2.393975,0.93862|H,-2.110232 ,2.171758,-0.900981|H,-3.661748,0.279012,-1.388654|C,0.12913,2.021919, 0.524642|C,0.678351,-0.620558,1.546185|H,0.886534,2.042094,1.30062|H,0 .057624,2.949628,-0.030104|H,0.910038,-1.627079,1.870984|H,1.244887,0. 129477,2.08557|S,2.065562,-0.279402,-0.289313|O,1.767004,1.132365,-0.4 49169|O,1.817553,-1.38208,-1.158621||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0054082|RMSD=9.580e-009|RMSF=3.869e-006|Dipole=-0.1707356,0.54 99881,0.9818994|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 23:05:16 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=2,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\da-endo_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.515563,-1.171121,-0.231257 C,0,-1.427754,-1.402051,0.54122 C,0,-0.489661,-0.335229,0.880625 C,0,-0.762839,0.998524,0.352378 C,0,-1.936025,1.173565,-0.498272 C,0,-2.778689,0.148895,-0.766863 H,0,-3.219547,-1.966435,-0.476669 H,0,-1.214704,-2.393975,0.93862 H,0,-2.110232,2.171758,-0.900981 H,0,-3.661748,0.279012,-1.388654 C,0,0.12913,2.021919,0.524642 C,0,0.678351,-0.620558,1.546185 H,0,0.886534,2.042094,1.30062 H,0,0.057624,2.949628,-0.030104 H,0,0.910038,-1.627079,1.870984 H,0,1.244887,0.129477,2.08557 S,0,2.065562,-0.279402,-0.289313 O,0,1.767004,1.132365,-0.449169 O,0,1.817553,-1.38208,-1.158621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4485 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.5875 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0353 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.502 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9639 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 123.9998 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 122.206 calculate D2E/DX2 analytically ! ! A21 A(4,11,18) 97.6446 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 113.364 calculate D2E/DX2 analytically ! ! A23 A(14,11,18) 100.1678 calculate D2E/DX2 analytically ! ! A24 A(3,12,15) 121.3434 calculate D2E/DX2 analytically ! ! A25 A(3,12,16) 122.7965 calculate D2E/DX2 analytically ! ! A26 A(15,12,16) 112.471 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4742 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.3672 calculate D2E/DX2 analytically ! ! A29 A(13,18,17) 113.8425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.463 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0893 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4876 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.792 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.215 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.18 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -173.1229 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9049 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 6.9621 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1646 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0851 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 171.6929 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -1.2275 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -2.6972 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -160.3416 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) -175.3521 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) 27.0035 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9521 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6618 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9119 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -5.702 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,13) -21.5368 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,14) 166.4958 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 59.3355 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 165.7136 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -6.2537 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -113.414 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3371 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1033 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3036 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.256 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,17) -39.9691 calculate D2E/DX2 analytically ! ! D36 D(14,11,18,17) -164.747 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 102.0962 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,13) 134.3512 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 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457494 1.460590 0.000000 4 C 2.849567 2.498106 1.460332 0.000000 5 C 2.429962 2.823594 2.503954 1.459661 0.000000 6 C 1.448638 2.437527 2.861510 2.457279 1.353578 7 H 1.090112 2.136621 3.457652 3.938745 3.392270 8 H 2.134530 1.089601 2.183457 3.472306 3.913094 9 H 3.433317 3.913800 3.476400 2.182397 1.090372 10 H 2.180870 3.397222 3.948298 3.457248 2.138019 11 C 4.214414 3.761347 2.462879 1.368437 2.455794 12 C 3.696418 2.460968 1.374276 2.474597 3.772750 13 H 4.923988 4.218383 2.778844 2.169938 3.457918 14 H 4.862338 4.633559 3.452424 2.150874 2.710760 15 H 4.045004 2.698922 2.146822 3.463881 4.642958 16 H 4.604370 3.445810 2.162522 2.791086 4.229014 17 S 4.667466 3.762098 2.810878 3.169340 4.262332 18 O 4.867639 4.196500 3.002453 2.657160 3.703584 19 O 4.436260 3.663588 3.252331 3.822148 4.588761 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438155 2.491030 0.000000 9 H 2.134666 4.305260 5.003201 0.000000 10 H 1.087818 2.463593 4.306865 2.495499 0.000000 11 C 3.692102 5.303134 4.634370 2.658871 4.590118 12 C 4.230056 4.593140 2.664170 4.643473 5.315916 13 H 4.614385 6.007242 4.921885 3.720815 5.570235 14 H 4.053590 5.925111 5.577754 2.462338 4.776147 15 H 4.870218 4.762364 2.443760 5.589006 5.929557 16 H 4.932131 5.557795 3.705792 4.934290 6.013955 17 S 4.886539 5.550996 4.091379 4.880531 5.858537 18 O 4.661702 5.871031 4.821993 4.039484 5.575141 19 O 4.860329 5.116533 3.823210 5.303172 5.730173 11 12 13 14 15 11 C 0.000000 12 C 2.885806 0.000000 13 H 1.084532 2.682044 0.000000 14 H 1.083282 3.951736 1.811501 0.000000 15 H 3.967070 1.082709 3.713314 5.028617 0.000000 16 H 2.694948 1.083721 2.098253 3.720070 1.801016 17 S 3.115826 2.325897 3.050793 3.811252 2.796132 18 O 2.102914 2.870425 2.159768 2.529830 3.705676 19 O 4.155882 3.032107 4.317364 4.809844 3.172084 16 17 18 19 16 H 0.000000 17 S 2.545733 0.000000 18 O 2.775481 1.451818 0.000000 19 O 3.624573 1.425869 2.613104 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 -2.515563 -1.171121 -0.231257 2 6 0 -1.427754 -1.402051 0.541220 3 6 0 -0.489661 -0.335229 0.880625 4 6 0 -0.762839 0.998524 0.352378 5 6 0 -1.936025 1.173565 -0.498272 6 6 0 -2.778689 0.148895 -0.766863 7 1 0 -3.219547 -1.966435 -0.476669 8 1 0 -1.214704 -2.393975 0.938620 9 1 0 -2.110232 2.171758 -0.900981 10 1 0 -3.661748 0.279012 -1.388654 11 6 0 0.129130 2.021919 0.524642 12 6 0 0.678351 -0.620558 1.546185 13 1 0 0.886534 2.042094 1.300620 14 1 0 0.057624 2.949628 -0.030104 15 1 0 0.910038 -1.627079 1.870984 16 1 0 1.244887 0.129477 2.085570 17 16 0 2.065562 -0.279402 -0.289313 18 8 0 1.767004 1.132365 -0.449169 19 8 0 1.817553 -1.382080 -1.158621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575516 0.8107342 0.6888391 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753725216934 -2.213097621467 -0.437012525158 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 -2.698064137212 -2.649492148777 1.022757448795 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 -0.925325209971 -0.633490797849 1.664139946927 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 -1.441556727906 1.886937119007 0.665897786409 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 -3.658556959345 2.217716748083 -0.941597748530 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 -5.250961208683 0.281371126841 -1.449161180288 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 H7 Shell 7 S 6 bf 25 - 25 -6.084062231100 -3.716023224882 -0.900773994881 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 H8 Shell 8 S 6 bf 26 - 26 -2.295458049746 -4.523956867405 1.773734614004 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 H9 Shell 9 S 6 bf 27 - 27 -3.987760414220 4.104028157287 -1.702607469778 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 H10 Shell 10 S 6 bf 28 - 28 -6.919700869317 0.527256680069 -2.624175882181 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 C11 Shell 11 SP 6 bf 29 - 32 0.244020468330 3.820873336191 0.991429568964 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 C12 Shell 12 SP 6 bf 33 - 36 1.281897571214 -1.172684542329 2.921866071931 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 H13 Shell 13 S 6 bf 37 - 37 1.675306601607 3.858998511179 2.457815474109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.108893772400 5.573989281900 -0.056888444349 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 39 - 39 1.719722483660 -3.074733594543 3.535647230166 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 40 - 40 2.352495504893 0.244676160542 3.941156002117 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 S17 Shell 17 SPD 6 bf 41 - 49 3.903346472146 -0.527993224844 -0.546722465529 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 O18 Shell 18 SP 6 bf 50 - 53 3.339153710082 2.139859788209 -0.848806526227 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 O19 Shell 19 SP 6 bf 54 - 57 3.434677311236 -2.611752641314 -2.189476510655 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 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 341.0614496688 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\ft614\Desktop\Year3 computational lab\exercise1.3\da-endo_jmol.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) = -0.540824799702E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28015 -0.16940 0.37493 -0.15797 2 1PX 0.00948 0.07613 -0.03873 0.01535 -0.08770 3 1PY 0.00541 0.07247 -0.03902 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01486 -0.00704 -0.07867 5 2 C 1S 0.03679 0.30295 -0.16237 0.15001 -0.36707 6 1PX 0.01453 -0.00725 0.01904 -0.15423 -0.04002 7 1PY 0.01570 0.10459 -0.04558 -0.00652 -0.01963 8 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09723 0.38043 -0.12685 -0.27198 -0.30997 10 1PX 0.03425 -0.03685 0.04714 -0.15041 -0.04025 11 1PY 0.00677 0.03571 0.01151 -0.08262 0.18563 12 1PZ -0.00917 -0.04391 0.02570 -0.06013 -0.06058 13 4 C 1S 0.06816 0.38380 -0.10977 -0.27891 0.29208 14 1PX 0.02353 -0.01060 0.04870 -0.16611 -0.03751 15 1PY -0.01771 -0.05939 0.03624 -0.04588 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08853 17 5 C 1S 0.02353 0.30721 -0.15152 0.14487 0.38239 18 1PX 0.01036 0.03229 0.00477 -0.13181 0.03105 19 1PY -0.00767 -0.09032 0.05330 -0.10976 0.01349 20 1PZ 0.00674 0.04645 -0.01384 -0.05438 0.01745 21 6 C 1S 0.01504 0.27690 -0.16407 0.36625 0.17674 22 1PX 0.00850 0.09259 -0.04631 0.03902 0.04927 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06167 -0.03271 0.03946 -0.00470 25 7 H 1S 0.00366 0.08043 -0.05201 0.14333 -0.06411 26 8 H 1S 0.01327 0.09188 -0.05034 0.03754 -0.16769 27 9 H 1S 0.00663 0.09596 -0.04542 0.03481 0.17744 28 10 H 1S 0.00299 0.07871 -0.04976 0.13847 0.07087 29 11 C 1S 0.04405 0.20569 -0.00366 -0.33847 0.31399 30 1PX 0.00053 -0.05321 0.03964 0.04410 -0.08910 31 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03170 32 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 33 12 C 1S 0.09885 0.18262 -0.02671 -0.30868 -0.30689 34 1PX 0.00116 -0.08344 0.03500 0.07196 0.09603 35 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 36 1PZ -0.04585 -0.04853 0.01272 0.04141 0.04129 37 13 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09583 38 14 H 1S 0.01078 0.06885 -0.00176 -0.11759 0.14626 39 15 H 1S 0.03502 0.05693 -0.01693 -0.10552 -0.14019 40 16 H 1S 0.04545 0.07305 0.00800 -0.13945 -0.09545 41 17 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 42 1PX -0.12195 -0.02345 -0.01411 0.03443 0.01739 43 1PY 0.01074 0.16733 0.42119 0.08142 -0.00054 44 1PZ -0.18347 0.09979 0.09827 -0.05424 -0.04740 45 1D 0 -0.02559 -0.00853 -0.03371 -0.01124 -0.00119 46 1D+1 0.01119 -0.00765 -0.00699 0.00485 0.00459 47 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 48 1D+2 -0.08190 0.00796 -0.02459 -0.01970 -0.00526 49 1D-2 -0.00393 -0.01390 -0.03385 -0.00482 -0.00161 50 18 O 1S 0.39513 0.16931 0.59363 0.15446 0.03066 51 1PX 0.02492 -0.01490 0.04293 0.05876 -0.02199 52 1PY -0.23576 -0.03175 -0.17855 -0.06509 0.01467 53 1PZ 0.00750 0.03345 0.04030 -0.03086 0.00264 54 19 O 1S 0.47507 -0.28200 -0.47888 -0.02377 0.05898 55 1PX 0.02948 -0.02662 -0.03264 0.00838 0.00904 56 1PY 0.22484 -0.07532 -0.09056 0.00981 0.01409 57 1PZ 0.14904 -0.05983 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08466 -0.16803 -0.14117 0.00149 -0.04885 3 1PY -0.14293 0.05061 0.14543 0.10891 -0.12683 4 1PZ 0.09579 -0.12548 -0.13062 -0.02700 0.00518 5 2 C 1S 0.28026 -0.19861 -0.29884 0.04901 -0.12705 6 1PX -0.16265 -0.12118 -0.01990 0.15538 -0.18487 7 1PY -0.05311 -0.07510 0.18804 0.06584 -0.06202 8 1PZ -0.08802 -0.06445 -0.06072 0.09165 -0.09872 9 3 C 1S -0.13616 -0.18340 0.20362 0.16175 -0.13088 10 1PX -0.14825 0.22227 -0.01405 -0.04673 0.09430 11 1PY 0.01977 -0.00031 0.30597 -0.10002 0.13131 12 1PZ -0.08519 0.12752 -0.08083 0.02866 0.05405 13 4 C 1S 0.10887 -0.19991 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17436 0.10166 0.08222 -0.11980 15 1PY 0.14116 0.14450 -0.25720 -0.06327 0.03446 16 1PZ 0.04170 0.06551 0.14590 0.06732 -0.08915 17 5 C 1S -0.30085 -0.17142 -0.28633 -0.07348 0.10648 18 1PX 0.13935 -0.14440 0.05283 -0.15106 0.18571 19 1PY 0.06896 -0.04313 -0.17303 -0.07633 0.08889 20 1PZ 0.07017 -0.08815 0.08588 -0.08115 0.10133 21 6 C 1S -0.26366 0.30220 0.10914 0.16770 -0.18833 22 1PX -0.03376 -0.11955 -0.06542 -0.05363 0.07109 23 1PY -0.20569 -0.15400 -0.22696 0.06319 -0.09169 24 1PZ 0.03404 -0.03768 0.02124 -0.05286 0.07413 25 7 H 1S 0.15053 0.18170 0.05572 -0.11080 0.16354 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02461 -0.06669 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04252 0.05752 28 10 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15391 29 11 C 1S 0.36728 0.27447 -0.15000 0.12078 -0.20911 30 1PX -0.01726 0.09133 -0.02566 0.14435 -0.10422 31 1PY -0.00272 0.05762 -0.17512 0.07432 -0.11822 32 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07160 33 12 C 1S -0.33199 0.31791 -0.16509 -0.09025 0.23976 34 1PX 0.02960 0.09549 -0.07814 -0.16669 0.10616 35 1PY 0.00326 0.02338 0.14302 -0.01678 0.00501 36 1PZ 0.01045 0.05888 -0.08025 -0.02335 0.13812 37 13 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16431 38 14 H 1S 0.16776 0.13581 -0.17390 0.08563 -0.13451 39 15 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15027 40 16 H 1S -0.13516 0.20957 -0.07439 -0.10494 0.18003 41 17 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 42 1PX 0.01674 -0.03053 -0.00520 -0.01561 -0.02092 43 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00062 44 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00341 45 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 46 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 47 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 48 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00643 49 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 50 18 O 1S 0.05732 -0.05197 -0.03152 0.41803 0.29727 51 1PX -0.03522 -0.04909 0.00429 -0.07440 -0.01837 52 1PY 0.03716 0.03396 -0.03244 0.25306 0.15717 53 1PZ 0.00897 0.05785 -0.01113 -0.02188 -0.04159 54 19 O 1S 0.06569 -0.01846 -0.00127 0.40032 0.31364 55 1PX 0.00669 -0.00849 -0.00029 -0.03155 -0.03579 56 1PY 0.00565 -0.00715 0.00759 -0.14194 -0.15215 57 1PZ -0.01140 0.02218 -0.01048 -0.13648 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03727 -0.02564 0.18477 0.01425 -0.02108 2 1PX 0.25915 0.12193 -0.10276 -0.04038 -0.13826 3 1PY 0.22780 -0.24829 -0.12713 -0.01216 -0.11631 4 1PZ 0.11134 0.14841 -0.04242 0.07616 -0.02688 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00655 -0.00803 6 1PX -0.11179 -0.19914 -0.05144 -0.07877 0.04883 7 1PY 0.22486 -0.20050 0.18751 0.05280 -0.05402 8 1PZ -0.12765 -0.07266 -0.10216 0.08096 0.08925 9 3 C 1S -0.10236 -0.02696 0.20189 0.05860 0.02355 10 1PX -0.15141 0.08169 0.16003 -0.10875 -0.12609 11 1PY 0.05269 0.27299 -0.03029 0.07569 0.08703 12 1PZ -0.09879 -0.01191 0.05996 0.20843 -0.02680 13 4 C 1S -0.09189 -0.02705 -0.21227 -0.01079 0.06878 14 1PX -0.11643 0.17193 -0.10948 -0.11265 -0.09376 15 1PY -0.15452 -0.16601 -0.14001 0.01967 -0.13601 16 1PZ -0.02314 0.17008 -0.05925 0.21460 0.02849 17 5 C 1S -0.00557 0.08366 0.17286 0.01081 0.01849 18 1PX -0.00720 -0.23844 -0.00779 -0.08595 0.04005 19 1PY -0.27423 0.02785 0.20119 0.05542 0.01580 20 1PZ 0.07675 -0.16294 -0.07571 0.05897 0.05472 21 6 C 1S -0.03859 -0.03063 -0.19099 -0.01696 -0.01868 22 1PX 0.30361 0.01603 0.14047 -0.04016 -0.10134 23 1PY 0.00764 0.30612 -0.03166 0.03913 0.03062 24 1PZ 0.20125 -0.07346 0.09188 0.05556 -0.04727 25 7 H 1S -0.25527 0.03185 0.21005 0.02023 0.12020 26 8 H 1S -0.17605 0.10698 -0.24344 -0.02844 0.06249 27 9 H 1S -0.18349 0.11602 0.24061 0.03691 -0.00009 28 10 H 1S -0.25328 0.02633 -0.21268 -0.00530 0.07165 29 11 C 1S 0.06474 -0.05331 0.01708 0.04890 -0.03256 30 1PX 0.22168 0.17268 0.20514 -0.07229 0.13495 31 1PY 0.15026 -0.20804 0.29072 0.13076 -0.00036 32 1PZ 0.09524 0.21575 -0.00981 0.19771 0.06726 33 12 C 1S 0.06816 -0.05980 -0.02746 0.04064 -0.01658 34 1PX 0.25317 0.06632 -0.26017 -0.09829 0.07593 35 1PY 0.02640 0.32441 0.11955 0.11922 -0.06327 36 1PZ 0.14573 -0.02012 -0.21397 0.22738 0.09509 37 13 H 1S 0.19354 0.16451 0.10401 0.08796 0.09191 38 14 H 1S 0.07234 -0.22058 0.18061 0.03612 -0.04288 39 15 H 1S 0.07796 -0.21222 -0.17337 -0.02491 0.06888 40 16 H 1S 0.18854 0.14149 -0.11889 0.11856 0.02533 41 17 S 1S 0.03072 -0.00734 0.01926 -0.00648 0.07338 42 1PX 0.00192 -0.06359 -0.04066 0.39718 0.22161 43 1PY -0.03498 0.00450 -0.02758 0.18228 -0.30988 44 1PZ 0.08732 0.08973 -0.00891 -0.21495 -0.00490 45 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01554 46 1D+1 -0.00337 -0.00290 0.00067 -0.01493 -0.01178 47 1D-1 0.01246 0.01549 0.00857 -0.01637 0.06067 48 1D+2 0.00075 0.00395 0.00907 -0.03259 -0.01042 49 1D-2 0.00188 -0.00698 0.00374 0.00075 0.02733 50 18 O 1S 0.01549 -0.02771 0.00327 -0.09497 0.27026 51 1PX -0.02267 -0.07672 -0.03998 0.45803 0.05672 52 1PY 0.06265 -0.00536 0.04537 -0.12514 0.48178 53 1PZ 0.09597 0.13694 0.01595 -0.15935 -0.00972 54 19 O 1S 0.00681 0.05619 -0.05055 0.08532 -0.25808 55 1PX 0.00314 -0.04402 -0.01648 0.29474 0.30331 56 1PY -0.02290 -0.05167 0.05079 0.00586 0.20716 57 1PZ 0.04023 0.00129 0.03775 -0.26843 0.35891 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03193 0.05398 -0.04949 0.00716 2 1PX -0.17867 0.23992 0.09810 0.12994 -0.09959 3 1PY -0.04142 0.11256 0.13243 0.02555 0.33996 4 1PZ -0.10193 0.12752 0.00217 0.02957 -0.01307 5 2 C 1S 0.02376 0.05968 -0.02715 0.05498 0.06996 6 1PX 0.18484 -0.11687 -0.03921 -0.06122 0.08359 7 1PY 0.06887 0.40582 0.02044 -0.12809 -0.03326 8 1PZ 0.10005 -0.17736 -0.07194 -0.05218 0.21988 9 3 C 1S 0.03929 0.04622 -0.03068 0.01776 -0.04984 10 1PX -0.21360 -0.15737 0.19040 0.15521 -0.01940 11 1PY -0.03506 -0.03196 -0.13919 0.07405 -0.14791 12 1PZ -0.14804 -0.08092 0.08458 0.01860 0.20632 13 4 C 1S 0.02346 -0.04403 -0.02538 -0.01001 -0.05466 14 1PX -0.17789 0.17295 0.15878 -0.01772 -0.13883 15 1PY -0.12355 0.06540 0.24168 -0.02054 0.22695 16 1PZ -0.05117 0.06956 0.03757 -0.13017 0.01364 17 5 C 1S 0.01947 -0.06579 0.01680 -0.06878 0.04246 18 1PX 0.14706 -0.06090 -0.08304 0.07927 0.08194 19 1PY 0.17226 0.40629 -0.01147 -0.10183 0.18469 20 1PZ 0.06742 -0.17325 -0.05850 0.00143 0.14735 21 6 C 1S -0.03619 -0.03056 0.01380 0.05909 0.02612 22 1PX -0.20456 -0.23920 0.18039 -0.03967 -0.03045 23 1PY -0.11155 -0.06667 -0.04195 0.00134 -0.28761 24 1PZ -0.09226 -0.14958 0.11777 -0.08936 0.20259 25 7 H 1S 0.11424 -0.17796 -0.09181 -0.11136 -0.13532 26 8 H 1S 0.02141 -0.29555 -0.05242 0.08180 0.12641 27 9 H 1S 0.09212 0.29314 0.02063 -0.10803 0.09915 28 10 H 1S 0.13018 0.17886 -0.15483 0.09504 -0.07941 29 11 C 1S -0.02745 -0.02141 0.01515 -0.03231 -0.04340 30 1PX 0.13819 -0.10999 -0.10610 -0.15906 0.01861 31 1PY 0.10657 -0.08601 -0.26430 0.25767 -0.12941 32 1PZ 0.09385 -0.08808 0.07899 -0.37958 0.16337 33 12 C 1S -0.06368 0.02050 -0.01736 0.02972 -0.02588 34 1PX 0.20494 0.13070 -0.18680 -0.00446 -0.06037 35 1PY 0.00253 0.02110 -0.13439 0.43050 0.38976 36 1PZ 0.02511 0.09366 -0.20410 -0.08184 0.05961 37 13 H 1S 0.12418 -0.11246 -0.01217 -0.27502 0.09303 38 14 H 1S 0.01228 -0.01754 -0.18784 0.29800 -0.17259 39 15 H 1S 0.00474 0.02791 0.00588 -0.28430 -0.27237 40 16 H 1S 0.07333 0.09716 -0.20747 0.17893 0.18920 41 17 S 1S 0.07590 -0.00169 0.08336 0.05282 -0.02532 42 1PX 0.04409 0.00838 0.24947 0.12810 -0.11598 43 1PY 0.07950 -0.05548 -0.06333 -0.05514 -0.05342 44 1PZ 0.34096 -0.00655 0.24277 0.13862 -0.02361 45 1D 0 -0.04886 0.00613 -0.04651 -0.01242 0.00822 46 1D+1 -0.01743 0.00050 -0.03382 -0.02081 0.01473 47 1D-1 0.01008 0.00269 0.02943 0.00885 0.02581 48 1D+2 -0.04062 0.00252 -0.05451 -0.01554 0.00853 49 1D-2 -0.00601 0.00169 0.00101 0.00288 0.00701 50 18 O 1S -0.08601 0.05090 0.05634 0.05410 0.03581 51 1PX 0.12506 -0.02939 0.23417 0.11544 -0.12705 52 1PY -0.12777 0.06861 0.09124 0.10290 0.05867 53 1PZ 0.40030 -0.05091 0.28487 0.05766 0.02352 54 19 O 1S 0.20938 -0.04082 0.06793 0.02771 -0.06067 55 1PX -0.03612 0.02993 0.24980 0.14108 -0.10626 56 1PY -0.37237 0.03601 -0.27020 -0.14047 0.12733 57 1PZ 0.02248 0.05637 0.17382 0.10496 0.08064 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03048 -0.00690 0.01486 0.00819 2 1PX -0.11071 0.28664 -0.07793 -0.02817 -0.05028 3 1PY -0.03930 0.07558 0.01350 0.31418 0.07632 4 1PZ 0.32503 0.08945 0.24447 -0.01775 0.02511 5 2 C 1S -0.02773 -0.00491 -0.00712 -0.01802 -0.00694 6 1PX -0.25213 -0.22494 -0.18171 -0.06697 -0.02084 7 1PY 0.09000 -0.15412 0.06975 -0.30201 -0.05383 8 1PZ 0.17332 -0.21048 0.14180 0.10410 0.06674 9 3 C 1S 0.02285 -0.05795 -0.00767 0.00237 0.01047 10 1PX -0.08805 0.26404 0.00370 0.03808 -0.01317 11 1PY 0.08961 0.09202 -0.01534 0.34539 0.09022 12 1PZ 0.21229 0.04262 0.10918 -0.05558 -0.02378 13 4 C 1S 0.02279 0.06338 0.00112 0.01128 0.01115 14 1PX -0.14892 -0.27709 -0.01796 0.11989 0.10699 15 1PY 0.06815 -0.04915 -0.01504 -0.28991 -0.06186 16 1PZ 0.27285 -0.08626 -0.15369 0.15389 0.04626 17 5 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01874 18 1PX -0.22444 0.26397 0.03542 -0.10747 -0.08865 19 1PY -0.01664 0.07998 -0.01528 0.25270 0.05093 20 1PZ 0.25876 0.18726 0.11827 -0.09232 -0.05115 21 6 C 1S 0.00549 0.02910 0.00091 0.01795 0.00650 22 1PX -0.19360 -0.25696 -0.15974 0.03881 0.02852 23 1PY 0.20730 -0.10013 0.07037 -0.25489 -0.03230 24 1PZ 0.22892 -0.15145 0.08843 0.17819 0.08671 25 7 H 1S 0.01961 -0.23749 -0.01731 -0.17206 -0.02070 26 8 H 1S -0.06655 0.01358 -0.04391 0.24682 0.05703 27 9 H 1S -0.07576 -0.03087 -0.05151 0.24621 0.06159 28 10 H 1S 0.04229 0.24986 0.07413 -0.12846 -0.06259 29 11 C 1S 0.00245 -0.03785 -0.02885 -0.02395 -0.01988 30 1PX -0.18273 0.15950 0.14551 0.05425 -0.04853 31 1PY 0.14393 0.09795 -0.07634 0.13260 0.01235 32 1PZ -0.00639 0.21880 -0.17711 -0.08408 -0.15184 33 12 C 1S -0.01311 0.05462 0.01166 -0.02087 -0.01032 34 1PX -0.09834 -0.16784 -0.10486 0.05107 0.03003 35 1PY -0.10085 -0.12034 -0.04584 -0.17562 -0.06267 36 1PZ 0.01518 -0.19121 0.02756 -0.00379 0.00907 37 13 H 1S -0.11054 0.18916 -0.02598 -0.05174 -0.11267 38 14 H 1S 0.10695 -0.05578 -0.00494 0.12881 0.06986 39 15 H 1S 0.05071 0.04603 0.02516 0.13927 0.04936 40 16 H 1S -0.10203 -0.16649 -0.05007 -0.10169 -0.02815 41 17 S 1S 0.00178 -0.01393 0.02027 0.01518 0.00920 42 1PX -0.15963 -0.01850 0.05202 0.01910 0.00134 43 1PY -0.07427 0.01703 0.04474 -0.01177 0.07675 44 1PZ 0.14040 -0.02934 -0.01628 0.00642 0.02165 45 1D 0 -0.05227 0.00899 0.03629 -0.01717 0.06999 46 1D+1 0.02177 0.00638 -0.03869 -0.01337 0.02843 47 1D-1 -0.01107 0.00253 0.07590 -0.03889 0.12111 48 1D+2 -0.03281 0.00836 0.02061 -0.00531 0.03991 49 1D-2 0.02976 0.03572 -0.12944 -0.04142 0.10627 50 18 O 1S 0.04374 -0.00146 -0.04437 -0.00842 -0.00583 51 1PX -0.01553 0.14004 -0.46456 -0.11634 0.32800 52 1PY -0.02688 0.04917 -0.08797 -0.08751 0.26576 53 1PZ 0.03723 0.00698 0.34562 -0.12954 0.51009 54 19 O 1S -0.00495 -0.00502 0.01089 0.01009 0.00142 55 1PX -0.26790 -0.10734 0.47248 0.13658 -0.32098 56 1PY -0.14350 0.07511 0.11376 -0.15181 0.45450 57 1PZ 0.29541 -0.04289 -0.29305 0.03697 -0.28782 26 27 28 29 30 O O O O V Eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 -0.03547 1 1 C 1S 0.00449 0.00096 0.00158 0.00369 0.00034 2 1PX 0.10421 0.22120 0.05860 0.13551 -0.19445 3 1PY -0.01522 -0.09220 -0.02300 -0.05190 0.08139 4 1PZ -0.09666 -0.35668 -0.08190 -0.18455 0.29681 5 2 C 1S -0.02150 0.00095 -0.00418 -0.01102 -0.00905 6 1PX -0.10363 0.25593 -0.05762 0.15894 0.13980 7 1PY -0.01869 -0.10337 0.01741 -0.07858 -0.07089 8 1PZ 0.06159 -0.37371 0.07673 -0.27848 -0.23029 9 3 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 10 1PX -0.15788 -0.01322 -0.13219 -0.05247 0.17926 11 1PY 0.11685 0.02544 0.05734 0.01485 -0.04831 12 1PZ 0.35682 -0.01761 0.22631 0.14550 -0.30014 13 4 C 1S 0.01277 0.00723 0.00844 0.00244 0.00353 14 1PX -0.01353 -0.20922 -0.16360 0.11141 0.03910 15 1PY -0.03588 0.09703 0.08301 -0.06927 -0.03797 16 1PZ 0.01099 0.37555 0.25469 -0.17908 -0.05788 17 5 C 1S 0.00056 -0.01733 -0.00363 0.00972 -0.01193 18 1PX 0.20837 -0.19962 0.07469 -0.14285 0.16009 19 1PY -0.07384 0.07076 -0.03704 0.07146 -0.07342 20 1PZ -0.28638 0.22087 -0.12059 0.24813 -0.27248 21 6 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 22 1PX 0.21284 -0.00198 0.16259 -0.16603 -0.09776 23 1PY -0.10764 0.01227 -0.06423 0.06269 0.04281 24 1PZ -0.34337 0.03999 -0.24059 0.23767 0.15011 25 7 H 1S -0.02954 0.00574 -0.00168 -0.00650 -0.00267 26 8 H 1S 0.00655 0.00868 -0.00154 -0.00515 0.00700 27 9 H 1S 0.00693 0.00634 -0.00268 0.00190 0.00492 28 10 H 1S 0.01170 -0.01740 -0.00076 0.00583 -0.00292 29 11 C 1S -0.00846 -0.02845 -0.02554 0.01567 -0.03006 30 1PX 0.01662 -0.21308 -0.10202 0.24959 -0.32521 31 1PY 0.02210 0.14204 0.05457 -0.16343 0.20195 32 1PZ -0.03392 0.10940 0.07716 -0.25137 0.33668 33 12 C 1S -0.03820 0.00160 -0.02783 -0.05733 -0.04038 34 1PX -0.29368 0.01889 -0.01809 -0.28196 -0.21127 35 1PY -0.04298 0.00253 -0.02824 -0.00191 0.01411 36 1PZ 0.38781 0.01226 -0.03830 0.39108 0.30779 37 13 H 1S -0.01371 -0.08125 -0.03797 0.01146 -0.01290 38 14 H 1S 0.02583 0.05519 0.00130 -0.01468 -0.00334 39 15 H 1S 0.05508 0.00596 -0.00528 0.01738 0.00936 40 16 H 1S -0.02401 0.00905 -0.06033 0.00560 0.03855 41 17 S 1S -0.12814 -0.12407 0.40071 0.22279 0.06946 42 1PX -0.05683 -0.10183 0.09567 0.19453 0.18857 43 1PY 0.01821 -0.02373 -0.07410 0.03704 -0.04991 44 1PZ -0.07163 -0.01440 0.26015 0.00786 -0.01118 45 1D 0 -0.08091 -0.00554 0.11081 0.00101 -0.01035 46 1D+1 0.02485 -0.01596 0.00139 0.03541 0.03053 47 1D-1 0.07671 0.08470 -0.10780 -0.06422 0.00149 48 1D+2 -0.11436 -0.04959 0.22885 0.08445 0.05579 49 1D-2 -0.00832 -0.06150 -0.01227 0.02913 -0.02779 50 18 O 1S -0.01921 0.04051 0.03106 -0.05286 0.04918 51 1PX -0.04155 -0.20505 -0.26781 -0.04675 -0.20261 52 1PY -0.17928 -0.08987 0.29789 0.10170 0.02075 53 1PZ 0.25913 0.25081 -0.12155 -0.05776 0.10052 54 19 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 55 1PX -0.05402 0.20826 -0.11610 -0.22847 -0.11349 56 1PY 0.02677 0.14333 -0.12537 -0.15806 -0.02209 57 1PZ 0.29368 -0.00904 -0.38176 -0.00876 -0.01158 31 32 33 34 35 V V V V V Eigenvalues -- -0.00813 0.02267 0.03184 0.04512 0.09321 1 1 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00569 2 1PX -0.02220 0.10037 0.14849 -0.21043 -0.18655 3 1PY 0.01016 -0.04315 -0.06140 0.08903 0.08099 4 1PZ 0.03380 -0.14837 -0.23566 0.32171 0.29078 5 2 C 1S 0.00662 -0.00194 -0.00828 -0.00243 -0.00427 6 1PX -0.05904 -0.01759 -0.25218 0.11396 0.18809 7 1PY 0.03437 0.00235 0.08439 -0.04837 -0.07505 8 1PZ 0.10460 0.02250 0.36252 -0.17604 -0.28383 9 3 C 1S 0.00390 0.02479 0.00337 -0.02122 0.03616 10 1PX 0.14023 -0.11885 0.15319 0.10774 -0.19565 11 1PY -0.05250 0.05458 -0.05225 -0.06354 0.10295 12 1PZ -0.18630 0.21953 -0.28388 -0.17774 0.33793 13 4 C 1S 0.00756 -0.01521 -0.00804 0.02058 -0.03406 14 1PX -0.12983 0.10273 0.16421 -0.12415 0.19250 15 1PY 0.05618 -0.05370 -0.09453 0.05247 -0.08690 16 1PZ 0.19847 -0.16528 -0.26927 0.21021 -0.32662 17 5 C 1S 0.00198 0.00447 -0.00980 0.00286 0.00322 18 1PX -0.08951 0.06742 -0.26143 -0.09758 -0.19294 19 1PY 0.03868 -0.02720 0.10683 0.04220 0.08319 20 1PZ 0.13878 -0.08704 0.35880 0.15048 0.28946 21 6 C 1S -0.00140 0.00110 -0.00079 -0.00277 -0.00386 22 1PX 0.13517 -0.11998 0.13826 0.19240 0.18862 23 1PY -0.05652 0.04820 -0.06167 -0.08082 -0.07833 24 1PZ -0.20568 0.18186 -0.21092 -0.29363 -0.28918 25 7 H 1S 0.00125 -0.00063 -0.00298 -0.00199 -0.00170 26 8 H 1S -0.00158 -0.00076 0.00296 -0.00167 0.00681 27 9 H 1S -0.00026 -0.00037 0.00188 0.00144 -0.00711 28 10 H 1S 0.00122 0.00094 -0.00417 0.00197 0.00185 29 11 C 1S -0.00153 0.01107 -0.00549 0.01872 0.00569 30 1PX 0.10626 -0.07109 -0.21391 0.21097 -0.15292 31 1PY -0.06366 0.04329 0.12377 -0.12085 0.08021 32 1PZ -0.12108 0.08832 0.21797 -0.20427 0.13980 33 12 C 1S 0.05025 0.01460 -0.03756 -0.04601 0.02523 34 1PX 0.09940 0.10401 -0.16915 -0.15401 0.14513 35 1PY 0.00826 -0.00801 0.00563 -0.00339 0.00486 36 1PZ -0.14305 -0.16403 0.22975 0.19293 -0.16372 37 13 H 1S -0.02330 0.01798 0.00980 0.00287 0.01668 38 14 H 1S 0.01026 -0.00656 -0.01345 0.01727 -0.02411 39 15 H 1S 0.00952 -0.00748 0.00117 -0.01248 0.00425 40 16 H 1S 0.04458 -0.02867 0.01934 0.00363 -0.02972 41 17 S 1S -0.04106 -0.17548 0.02150 -0.07278 0.00053 42 1PX 0.60121 0.42772 -0.02328 -0.01988 0.03221 43 1PY 0.12426 -0.12771 -0.08785 -0.06519 -0.15920 44 1PZ -0.32408 0.43626 0.12965 0.44796 -0.15166 45 1D 0 -0.05868 -0.00705 0.00178 0.01404 -0.02373 46 1D+1 0.03529 0.08697 0.01915 0.05618 -0.02731 47 1D-1 0.01615 0.06039 0.00059 0.03998 -0.06537 48 1D+2 0.02527 -0.12329 0.00465 -0.10655 0.01396 49 1D-2 0.01009 -0.02512 -0.02143 -0.00044 -0.03664 50 18 O 1S -0.01287 0.10000 0.04086 0.02252 0.04707 51 1PX -0.26867 -0.13184 -0.02211 0.08282 -0.00354 52 1PY -0.06700 -0.29561 -0.01174 -0.14238 -0.04235 53 1PZ 0.12896 -0.15762 -0.00555 -0.20515 0.09273 54 19 O 1S 0.00655 0.09224 -0.00044 0.07024 -0.05578 55 1PX -0.30379 -0.15173 0.00937 0.05150 -0.04886 56 1PY -0.03324 0.35061 0.03486 0.22902 -0.06987 57 1PZ 0.17770 0.00490 -0.05488 -0.04846 -0.05513 36 37 38 39 40 V V V V V Eigenvalues -- 0.10420 0.14092 0.14311 0.15866 0.16928 1 1 C 1S 0.00068 0.06623 0.02311 -0.17004 0.16970 2 1PX -0.03526 -0.07487 0.11459 0.04585 -0.16715 3 1PY 0.01563 0.22720 0.06839 -0.33916 0.31230 4 1PZ 0.05096 -0.11622 0.05087 0.12180 -0.19643 5 2 C 1S -0.00214 0.05518 0.17347 -0.11807 -0.14734 6 1PX 0.03366 0.00674 0.30463 -0.10509 -0.28259 7 1PY -0.01599 0.15989 0.29383 -0.16942 -0.15203 8 1PZ -0.05666 -0.03384 0.13268 -0.01900 -0.14178 9 3 C 1S 0.01245 0.11937 -0.14076 0.42700 0.23706 10 1PX -0.05203 -0.04971 0.34547 -0.12277 -0.13700 11 1PY 0.03116 0.46997 0.27468 0.17309 -0.21445 12 1PZ 0.07239 -0.15650 0.12482 -0.15340 -0.04137 13 4 C 1S -0.01692 -0.05886 -0.09481 -0.35236 -0.16150 14 1PX 0.05428 -0.21689 0.33495 0.10568 0.22110 15 1PY -0.02660 0.43055 0.09506 0.33763 -0.00221 16 1PZ -0.11282 -0.24828 0.17323 0.00380 0.15067 17 5 C 1S -0.00248 -0.10996 0.14090 0.12573 0.13903 18 1PX -0.04970 -0.15492 0.30725 0.16263 0.29307 19 1PY 0.01992 0.14354 0.03283 -0.05027 0.14350 20 1PZ 0.06275 -0.15685 0.20626 0.11828 0.15466 21 6 C 1S -0.00117 -0.05682 -0.00981 0.18094 -0.13105 22 1PX 0.03590 -0.03986 0.09450 0.09720 0.03370 23 1PY -0.01499 0.24183 0.10952 -0.30812 0.41395 24 1PZ -0.05704 -0.08428 0.02817 0.15089 -0.09151 25 7 H 1S -0.00102 0.05678 0.17097 -0.07458 -0.07709 26 8 H 1S 0.00359 0.18395 0.02549 -0.04313 0.12129 27 9 H 1S -0.00297 -0.18690 -0.03168 0.02035 -0.17158 28 10 H 1S -0.00151 -0.10078 0.13691 0.08153 0.04777 29 11 C 1S -0.01123 -0.03450 -0.10056 0.04834 0.02272 30 1PX -0.11084 0.03754 0.14703 0.02452 0.04122 31 1PY 0.05891 0.10114 0.13045 0.04345 0.00118 32 1PZ 0.09805 -0.09223 0.08761 -0.03711 0.04915 33 12 C 1S -0.00098 0.02886 -0.06465 -0.10259 -0.06587 34 1PX 0.02006 -0.08698 0.13138 0.08399 0.05462 35 1PY -0.01283 0.08906 0.04141 0.01005 -0.07390 36 1PZ -0.03671 -0.02687 0.11081 0.05509 0.01518 37 13 H 1S -0.00360 0.11426 -0.11375 -0.02935 -0.10500 38 14 H 1S -0.02009 -0.15604 0.04230 -0.12289 0.02153 39 15 H 1S 0.02148 0.14545 0.05886 0.09317 -0.05111 40 16 H 1S -0.02011 -0.06522 -0.14943 0.00642 0.10038 41 17 S 1S 0.00722 -0.00152 0.00078 0.00155 0.00134 42 1PX -0.01042 0.00643 -0.00206 -0.00261 -0.00351 43 1PY 0.70655 -0.01081 0.00277 -0.00338 0.00226 44 1PZ 0.16308 0.00497 0.00804 0.00220 -0.00164 45 1D 0 0.12293 -0.00577 0.00023 -0.00167 0.00185 46 1D+1 0.03162 0.00079 0.00168 0.00326 0.00197 47 1D-1 0.24992 -0.00288 0.00310 -0.00173 -0.00005 48 1D+2 0.07015 -0.00420 0.00198 -0.00373 -0.00086 49 1D-2 0.14535 -0.00439 -0.00117 -0.00056 0.00201 50 18 O 1S -0.16449 0.00125 -0.00063 -0.00075 -0.00078 51 1PX -0.15174 0.00095 0.00124 0.00438 0.00106 52 1PY 0.28830 -0.01019 0.00343 -0.00160 0.00251 53 1PZ -0.14125 -0.00365 -0.00158 -0.00132 0.00138 54 19 O 1S 0.16925 -0.00087 0.00159 -0.00077 -0.00028 55 1PX 0.11589 -0.00400 0.00197 -0.00068 0.00113 56 1PY 0.11662 0.00288 0.00238 -0.00098 -0.00185 57 1PZ 0.29300 -0.00395 0.00040 -0.00251 -0.00006 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19371 0.20681 0.20817 1 1 C 1S 0.23122 -0.15211 0.03386 0.45053 0.02001 2 1PX 0.19469 0.00299 0.32822 0.11309 -0.06970 3 1PY -0.02126 -0.05330 0.13545 -0.12059 0.00693 4 1PZ 0.12877 0.02447 0.17642 0.10357 -0.04824 5 2 C 1S -0.17964 0.02215 -0.27255 -0.21825 0.04240 6 1PX 0.14252 -0.05878 0.15240 0.29259 0.01094 7 1PY -0.17570 -0.07352 -0.04072 -0.10436 0.14904 8 1PZ 0.14890 -0.03247 0.11121 0.21635 -0.03384 9 3 C 1S 0.30743 -0.18680 -0.04010 -0.12123 -0.06445 10 1PX 0.26312 -0.28059 -0.12254 -0.20196 0.06544 11 1PY -0.15363 -0.07106 0.04140 0.04588 0.10552 12 1PZ 0.17106 -0.10917 -0.08076 -0.11627 0.03414 13 4 C 1S 0.26521 0.32851 -0.21306 0.05078 -0.07842 14 1PX -0.05575 0.27100 -0.17421 0.08572 0.13829 15 1PY 0.12080 0.20755 -0.16274 0.07660 0.00137 16 1PZ -0.07738 0.06160 -0.03818 0.01409 0.10757 17 5 C 1S -0.16528 -0.21579 -0.23300 0.22517 0.19127 18 1PX -0.08922 0.10839 0.14491 -0.13043 -0.01681 19 1PY 0.16878 0.15328 0.11875 -0.02917 -0.21902 20 1PZ -0.10976 0.04473 0.05731 -0.07640 0.04990 21 6 C 1S 0.08932 0.24750 -0.00711 -0.26443 -0.21017 22 1PX 0.06586 0.18976 0.28318 -0.03680 -0.08696 23 1PY 0.11813 0.07822 0.15718 -0.06187 -0.10801 24 1PZ 0.01274 0.09406 0.14579 -0.00463 -0.02542 25 7 H 1S -0.04627 0.09907 0.31721 -0.32875 -0.06473 26 8 H 1S -0.10684 -0.07507 0.11415 -0.05011 0.10843 27 9 H 1S -0.08356 0.07007 0.11632 -0.18958 0.05272 28 10 H 1S -0.02478 -0.00719 0.31025 0.19365 0.09528 29 11 C 1S -0.16168 -0.30270 0.12927 0.01330 -0.13579 30 1PX 0.04079 0.20958 -0.21603 0.13890 -0.23534 31 1PY 0.17259 0.30855 -0.19105 0.05897 0.14366 32 1PZ -0.08104 0.01674 -0.09494 0.10346 -0.30560 33 12 C 1S -0.21987 0.11682 0.00822 0.04271 -0.11728 34 1PX 0.32506 -0.27299 -0.13127 -0.19546 -0.12370 35 1PY -0.19495 -0.02754 -0.01379 0.07241 -0.32847 36 1PZ 0.18313 -0.18481 -0.09205 -0.13510 -0.10570 37 13 H 1S 0.17382 0.07009 0.10636 -0.17660 0.42267 38 14 H 1S -0.06985 -0.00545 -0.01795 0.01866 -0.18519 39 15 H 1S -0.15247 -0.01734 0.02451 0.10350 -0.17000 40 16 H 1S 0.05908 0.16756 0.11009 0.08881 0.39034 41 17 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 42 1PX -0.01085 0.00881 -0.00007 0.00322 -0.00423 43 1PY 0.00403 0.00200 -0.00271 -0.00100 -0.00160 44 1PZ 0.00389 -0.00382 -0.00129 -0.00078 -0.00019 45 1D 0 0.00601 -0.00261 -0.00169 -0.00329 -0.00207 46 1D+1 0.01023 -0.00236 -0.00162 -0.00381 0.00785 47 1D-1 -0.00156 0.00238 -0.00062 0.00223 -0.00134 48 1D+2 -0.00427 0.00325 0.00087 0.00122 0.00206 49 1D-2 -0.00264 -0.00332 0.00234 -0.00018 -0.00105 50 18 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00126 51 1PX -0.00795 -0.01166 0.00478 0.00098 -0.00519 52 1PY 0.00205 -0.00323 -0.00013 -0.00118 0.00080 53 1PZ -0.00044 0.00102 -0.00210 0.00019 -0.00327 54 19 O 1S 0.00032 0.00050 -0.00063 -0.00019 -0.00055 55 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00292 56 1PY -0.00157 0.00093 -0.00004 0.00084 -0.00063 57 1PZ -0.00097 0.00206 -0.00100 -0.00061 -0.00186 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22319 0.22498 1 1 C 1S -0.04374 0.08843 0.15107 -0.23702 -0.05271 2 1PX 0.00929 -0.02642 -0.15489 0.18152 -0.23487 3 1PY -0.06435 -0.00183 -0.10127 0.21894 -0.20399 4 1PZ 0.02519 -0.01820 -0.07550 0.05982 -0.09849 5 2 C 1S 0.07140 -0.21043 0.09624 -0.12083 0.05004 6 1PX 0.03625 -0.06332 0.02103 -0.13907 -0.09476 7 1PY -0.00727 0.15761 -0.09742 -0.04122 0.19618 8 1PZ 0.02220 -0.08066 0.04317 -0.07733 -0.11299 9 3 C 1S 0.01212 0.12220 -0.05346 0.05867 -0.03701 10 1PX 0.02034 0.01567 -0.01044 -0.04521 0.03670 11 1PY 0.11408 -0.04342 -0.08769 -0.21350 0.01960 12 1PZ -0.00014 0.01890 -0.00895 0.01087 0.01371 13 4 C 1S -0.11440 0.08763 -0.03344 0.15169 0.06257 14 1PX -0.02427 0.02299 0.04308 0.11073 -0.06901 15 1PY 0.02208 0.20957 -0.09881 0.03902 -0.01984 16 1PZ -0.03496 -0.06923 0.08334 0.05717 -0.04280 17 5 C 1S 0.12881 -0.21386 -0.06187 0.29189 -0.03338 18 1PX 0.01931 -0.05455 0.12049 -0.20757 -0.06670 19 1PY 0.22735 -0.37544 0.03995 0.00144 0.22498 20 1PZ -0.04744 0.07706 0.06552 -0.13878 -0.10908 21 6 C 1S 0.14928 -0.16117 0.02937 -0.25577 -0.09358 22 1PX -0.03052 0.00441 0.09697 -0.03481 0.36176 23 1PY -0.03477 0.02044 0.12843 -0.25007 -0.06233 24 1PZ -0.01316 -0.00369 0.02920 0.04813 0.25712 25 7 H 1S 0.00414 -0.08874 -0.26968 0.39074 -0.23458 26 8 H 1S -0.07890 0.32897 -0.17826 0.09412 0.18254 27 9 H 1S -0.30659 0.45604 0.04336 -0.27134 -0.19292 28 10 H 1S -0.13342 0.11500 0.05509 0.20226 0.44782 29 11 C 1S -0.32067 -0.27191 -0.17395 -0.16217 -0.02770 30 1PX -0.09115 0.10652 -0.24401 0.00835 -0.00081 31 1PY -0.39188 -0.12482 -0.00514 0.08564 -0.04320 32 1PZ 0.13544 0.15482 -0.23629 -0.04556 0.02115 33 12 C 1S -0.13420 -0.10097 -0.03335 -0.03432 0.22575 34 1PX -0.08100 0.06170 0.03063 0.06837 0.08655 35 1PY -0.11132 0.06571 0.39452 0.21537 -0.11321 36 1PZ -0.08037 0.01904 0.01477 0.03274 0.11233 37 13 H 1S 0.16267 0.02036 0.43405 0.13913 0.02270 38 14 H 1S 0.58433 0.34943 -0.01329 0.03710 0.06199 39 15 H 1S 0.03938 0.10733 0.37999 0.18504 -0.30064 40 16 H 1S 0.21838 -0.01594 -0.29612 -0.16508 -0.16785 41 17 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 42 1PX -0.00172 -0.00016 0.00497 0.00233 0.00453 43 1PY -0.00150 0.00046 -0.00459 -0.00034 0.00472 44 1PZ -0.00024 0.00069 -0.00142 -0.00082 -0.00147 45 1D 0 0.00108 0.00296 0.00116 0.00332 0.00222 46 1D+1 0.00426 0.00226 -0.00546 -0.00178 -0.00333 47 1D-1 -0.00073 0.00053 0.00160 0.00138 -0.00156 48 1D+2 0.00745 0.00177 0.00587 0.00172 0.00014 49 1D-2 -0.00051 -0.00315 -0.00947 -0.00642 0.00380 50 18 O 1S -0.00285 -0.00206 0.00013 -0.00017 -0.00045 51 1PX 0.00072 -0.00178 -0.00199 -0.00439 -0.00380 52 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 53 1PZ -0.00569 -0.00241 -0.00307 -0.00013 0.00283 54 19 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 55 1PX 0.00205 0.00033 -0.00320 -0.00187 -0.00165 56 1PY -0.00001 0.00021 0.00092 0.00008 0.00030 57 1PZ 0.00014 0.00030 0.00092 0.00085 0.00395 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28458 0.29402 0.30006 1 1 C 1S 0.04158 0.09340 0.00026 -0.00010 0.00050 2 1PX 0.07992 0.14223 0.00021 -0.00031 0.00029 3 1PY -0.23707 0.05180 -0.00012 -0.00018 -0.00050 4 1PZ 0.11529 0.07870 0.00009 -0.00025 0.00010 5 2 C 1S -0.35449 -0.12963 -0.00018 0.00137 0.00020 6 1PX 0.01046 0.08133 0.00016 -0.00038 0.00115 7 1PY 0.35774 -0.09003 0.00009 0.00134 0.00084 8 1PZ -0.08363 0.07784 0.00071 0.00178 0.00136 9 3 C 1S -0.08247 -0.00732 -0.00134 0.00081 -0.00464 10 1PX -0.00144 -0.19978 -0.00016 0.00922 -0.00387 11 1PY -0.13867 0.05875 0.00030 0.00093 0.00264 12 1PZ 0.03089 -0.15317 -0.00415 -0.00997 -0.00264 13 4 C 1S 0.03133 -0.09644 0.00031 -0.00037 -0.00279 14 1PX 0.04563 0.10046 -0.00181 0.00140 0.00146 15 1PY -0.13446 0.08065 0.00183 -0.00043 -0.00211 16 1PZ 0.07601 0.05048 0.00300 -0.00070 -0.00022 17 5 C 1S 0.05885 0.08129 -0.00019 0.00030 0.00093 18 1PX 0.07719 0.05581 0.00045 0.00032 0.00102 19 1PY 0.18408 -0.10207 -0.00023 -0.00008 0.00029 20 1PZ -0.00228 0.06683 -0.00037 0.00041 0.00106 21 6 C 1S 0.29388 0.02704 0.00010 0.00009 0.00035 22 1PX -0.10218 -0.17369 0.00004 0.00007 -0.00011 23 1PY -0.03667 0.01326 0.00009 -0.00003 0.00006 24 1PZ -0.05844 -0.11878 -0.00011 -0.00014 -0.00051 25 7 H 1S -0.10496 0.05566 -0.00007 -0.00014 -0.00029 26 8 H 1S 0.54492 0.00358 0.00009 -0.00057 0.00023 27 9 H 1S -0.15916 0.04137 0.00035 0.00000 -0.00032 28 10 H 1S -0.29204 -0.18612 -0.00008 -0.00006 -0.00037 29 11 C 1S 0.04867 -0.16089 0.00776 -0.00195 -0.00291 30 1PX -0.04144 -0.07915 0.01339 -0.00480 -0.00951 31 1PY 0.06217 -0.05343 -0.00260 0.00314 -0.00071 32 1PZ -0.06618 -0.05629 -0.01230 0.00351 0.00694 33 12 C 1S -0.03407 0.49654 0.00251 -0.01531 0.02164 34 1PX -0.01153 0.06918 -0.00425 -0.02666 0.01338 35 1PY 0.09828 -0.07394 0.00279 -0.00332 0.00390 36 1PZ -0.02209 0.15957 -0.00077 0.02031 -0.03083 37 13 H 1S 0.03137 0.20926 -0.00228 -0.00070 -0.00206 38 14 H 1S -0.10246 0.10518 -0.00095 -0.00006 0.00051 39 15 H 1S 0.09215 -0.44230 0.00070 0.00303 -0.00267 40 16 H 1S -0.02271 -0.38522 -0.00162 0.00434 -0.00679 41 17 S 1S -0.00098 0.00069 -0.11266 -0.00197 0.07727 42 1PX 0.00001 0.01394 -0.00624 0.04044 -0.02240 43 1PY -0.00076 0.00729 -0.00365 0.00547 0.02697 44 1PZ -0.00008 -0.00517 0.00995 -0.01399 -0.06724 45 1D 0 0.00040 0.00254 0.47526 0.72216 0.23511 46 1D+1 -0.00201 -0.01268 0.42615 -0.50141 0.65151 47 1D-1 0.00155 -0.00171 -0.40610 -0.21810 0.10905 48 1D+2 0.00052 0.00421 0.55133 -0.40273 -0.51223 49 1D-2 -0.00149 0.00482 -0.00939 0.05306 -0.42973 50 18 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05330 51 1PX 0.00051 -0.00771 0.08305 -0.04254 0.00638 52 1PY -0.00024 -0.00324 -0.17070 -0.01521 0.15378 53 1PZ -0.00020 0.00425 0.11898 0.03330 -0.01169 54 19 O 1S -0.00032 0.00243 0.06195 0.00272 -0.04893 55 1PX 0.00052 -0.00564 0.10583 -0.07094 -0.04422 56 1PY 0.00031 0.00094 0.06576 -0.01462 -0.11426 57 1PZ -0.00066 0.00869 0.19191 0.05078 -0.06025 56 57 V V Eigenvalues -- 0.30521 0.33598 1 1 C 1S 0.00029 -0.00014 2 1PX 0.00025 -0.00016 3 1PY -0.00018 0.00002 4 1PZ 0.00003 -0.00015 5 2 C 1S 0.00013 0.00050 6 1PX 0.00075 -0.00029 7 1PY 0.00034 0.00014 8 1PZ 0.00039 0.00043 9 3 C 1S -0.00220 0.00024 10 1PX -0.00089 0.00078 11 1PY -0.00006 0.00125 12 1PZ -0.00104 -0.00049 13 4 C 1S 0.00064 0.00109 14 1PX 0.00328 -0.00084 15 1PY -0.00130 0.00188 16 1PZ -0.00161 0.00237 17 5 C 1S 0.00058 0.00003 18 1PX -0.00008 0.00006 19 1PY -0.00001 -0.00010 20 1PZ 0.00016 -0.00014 21 6 C 1S -0.00011 -0.00004 22 1PX -0.00028 0.00005 23 1PY -0.00011 -0.00004 24 1PZ 0.00003 -0.00003 25 7 H 1S -0.00010 0.00000 26 8 H 1S 0.00014 -0.00050 27 9 H 1S -0.00044 0.00010 28 10 H 1S -0.00005 0.00002 29 11 C 1S -0.01057 0.00608 30 1PX -0.01763 0.01731 31 1PY 0.00970 -0.00630 32 1PZ 0.01287 -0.01248 33 12 C 1S 0.00464 0.00126 34 1PX 0.00422 0.00029 35 1PY 0.01423 0.00005 36 1PZ -0.00884 -0.00032 37 13 H 1S 0.00167 0.00663 38 14 H 1S 0.00105 0.00147 39 15 H 1S 0.00525 -0.00064 40 16 H 1S -0.00295 -0.00096 41 17 S 1S 0.02458 0.01349 42 1PX -0.00695 -0.00002 43 1PY -0.00354 -0.20606 44 1PZ -0.01749 -0.06904 45 1D 0 -0.12206 0.35693 46 1D+1 0.32327 0.12084 47 1D-1 -0.34356 0.72230 48 1D+2 -0.34795 0.14934 49 1D-2 0.77284 0.38910 50 18 O 1S -0.01358 0.08221 51 1PX -0.13165 0.01012 52 1PY 0.02255 -0.19442 53 1PZ 0.05267 -0.04866 54 19 O 1S -0.01750 -0.10320 55 1PX 0.11240 -0.00852 56 1PY -0.01227 -0.22140 57 1PZ -0.09103 -0.08839 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX -0.04916 0.99535 3 1PY -0.04586 0.04715 1.00998 4 1PZ -0.01861 0.02842 0.00840 0.94450 5 2 C 1S 0.31386 0.40921 -0.07360 0.29114 1.11259 6 1PX -0.40070 -0.13913 0.01103 -0.66942 0.01903 7 1PY 0.09951 0.01406 0.13531 0.21130 -0.05912 8 1PZ -0.28724 -0.67173 0.21056 0.39126 0.02939 9 3 C 1S -0.00160 -0.01290 -0.00771 -0.01149 0.27386 10 1PX 0.00000 0.02422 -0.01151 -0.02007 -0.29692 11 1PY 0.00237 0.01515 0.01181 0.01719 -0.34235 12 1PZ 0.00177 -0.02270 0.00579 0.03949 -0.11714 13 4 C 1S -0.02497 -0.00150 -0.01895 -0.00552 -0.01122 14 1PX 0.01410 -0.04070 0.03360 0.04601 0.00026 15 1PY 0.01090 0.02188 -0.00777 -0.01322 0.01466 16 1PZ 0.00734 0.05332 -0.00937 -0.09696 -0.00786 17 5 C 1S 0.00211 -0.00683 -0.00467 -0.00004 -0.02102 18 1PX -0.00081 0.01129 0.01376 -0.01160 -0.00363 19 1PY 0.01085 -0.01179 0.01922 -0.00495 0.01214 20 1PZ -0.00362 -0.00820 0.01030 0.02530 -0.00650 21 6 C 1S 0.26729 -0.07809 0.43896 -0.17103 0.00153 22 1PX 0.09429 0.14230 0.09069 -0.17228 -0.00815 23 1PY -0.43264 0.09063 -0.52984 0.30406 0.00301 24 1PZ 0.18222 -0.17181 0.30734 0.16828 -0.00491 25 7 H 1S 0.57064 -0.51601 -0.58345 -0.17872 -0.02028 26 8 H 1S -0.01514 -0.00912 -0.00467 -0.00853 0.56855 27 9 H 1S 0.04822 -0.01002 0.06792 -0.02655 0.00797 28 10 H 1S -0.01806 0.00110 -0.01916 0.00554 0.03942 29 11 C 1S 0.00401 -0.00257 0.00221 0.00682 0.02064 30 1PX -0.00462 -0.01866 0.00592 0.02890 -0.02386 31 1PY -0.00664 0.01116 -0.00884 -0.01992 -0.02133 32 1PZ -0.00044 0.01546 -0.00682 -0.02510 0.00389 33 12 C 1S 0.02298 0.01428 0.00158 0.03880 -0.02065 34 1PX -0.02729 -0.08980 0.03188 0.06598 0.02482 35 1PY 0.00059 0.00816 -0.00128 -0.00478 0.02122 36 1PZ -0.01017 0.07835 -0.03581 -0.14626 0.00480 37 13 H 1S -0.00223 -0.00556 -0.00039 0.00942 0.00346 38 14 H 1S -0.00146 0.00131 -0.00038 -0.00525 -0.00802 39 15 H 1S 0.00476 0.00734 0.00024 0.00048 -0.01861 40 16 H 1S -0.00618 -0.00083 -0.00318 -0.01711 0.04962 41 17 S 1S 0.00047 0.02374 -0.01007 -0.03487 0.00148 42 1PX 0.00029 0.02632 -0.01093 -0.03995 -0.00450 43 1PY -0.00002 -0.00123 0.00070 0.00256 -0.00120 44 1PZ -0.00053 -0.00302 0.00063 0.00186 0.00604 45 1D 0 -0.00034 -0.00109 0.00029 0.00065 0.00195 46 1D+1 -0.00014 0.00549 -0.00249 -0.00896 -0.00018 47 1D-1 -0.00012 -0.00172 0.00070 0.00229 0.00061 48 1D+2 0.00034 0.01154 -0.00471 -0.01648 -0.00016 49 1D-2 0.00021 -0.00291 0.00138 0.00479 -0.00069 50 18 O 1S -0.00009 0.00229 -0.00112 -0.00403 0.00124 51 1PX 0.00041 -0.03476 0.01512 0.05324 -0.00193 52 1PY 0.00045 0.01107 -0.00444 -0.01549 -0.00024 53 1PZ 0.00024 0.01701 -0.00712 -0.02502 -0.00032 54 19 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00017 55 1PX -0.00048 -0.02004 0.00822 0.02960 0.00248 56 1PY -0.00053 -0.01250 0.00504 0.01722 0.00156 57 1PZ 0.00026 -0.00169 0.00097 0.00349 -0.00272 6 7 8 9 10 6 1PX 1.01257 7 1PY -0.02674 1.06604 8 1PZ -0.02692 -0.02146 1.05181 9 3 C 1S 0.30191 0.36538 0.10987 1.09041 10 1PX -0.14699 -0.38072 -0.21292 -0.01933 0.90025 11 1PY -0.38073 -0.30283 -0.07778 0.00627 0.01199 12 1PZ -0.23160 -0.09369 0.22308 0.01002 0.04202 13 4 C 1S -0.01235 -0.02571 -0.00303 0.28239 -0.09994 14 1PX 0.00937 -0.01438 -0.00385 0.07495 0.14952 15 1PY 0.01680 0.03036 0.01248 -0.43076 0.09647 16 1PZ -0.01710 -0.01983 0.01434 0.19350 -0.18712 17 5 C 1S 0.00112 -0.01416 0.00537 -0.00903 0.00521 18 1PX -0.09567 0.02486 0.12038 -0.01624 0.00162 19 1PY 0.03001 -0.01045 -0.05931 0.01088 0.01027 20 1PZ 0.11482 -0.05760 -0.19210 -0.01253 0.01138 21 6 C 1S 0.00534 -0.01156 0.00674 -0.02481 0.01500 22 1PX 0.00264 0.00898 0.01597 -0.00837 -0.03233 23 1PY -0.01682 0.01549 -0.02036 0.00871 0.00220 24 1PZ 0.02545 -0.00281 -0.00857 -0.01632 0.06240 25 7 H 1S 0.01547 -0.00809 0.01021 0.05088 -0.04606 26 8 H 1S 0.15583 -0.72471 0.29250 -0.01473 0.01850 27 9 H 1S 0.00032 0.00251 -0.00104 0.04045 -0.01136 28 10 H 1S -0.04440 0.01101 -0.03067 0.00656 -0.00518 29 11 C 1S 0.02216 0.02577 0.00318 -0.01057 0.00787 30 1PX -0.00260 -0.03994 -0.04036 0.00707 0.03247 31 1PY -0.03418 -0.01729 0.01376 0.01738 -0.03773 32 1PZ -0.01846 0.01481 0.03564 -0.01636 -0.02202 33 12 C 1S -0.01701 0.00058 -0.00793 0.31187 0.44224 34 1PX 0.00705 0.03171 0.02749 -0.44484 -0.23650 35 1PY 0.00283 0.00106 -0.00146 0.11072 0.11810 36 1PZ 0.02837 0.00699 -0.02897 -0.22934 -0.55322 37 13 H 1S 0.00321 0.00465 0.00017 -0.01534 0.01563 38 14 H 1S -0.00829 -0.01248 -0.00224 0.05132 -0.01677 39 15 H 1S -0.01214 -0.01789 -0.00424 -0.00419 -0.01310 40 16 H 1S 0.05377 0.04208 0.00459 -0.00541 -0.02432 41 17 S 1S -0.00296 0.00471 0.00833 -0.00047 -0.04783 42 1PX 0.01492 -0.01163 -0.03039 -0.02079 -0.09398 43 1PY 0.00638 -0.00576 -0.01352 0.00125 0.00272 44 1PZ -0.01592 0.01639 0.03702 0.00103 0.00795 45 1D 0 -0.00341 0.00370 0.00856 -0.00275 0.00061 46 1D+1 0.00256 -0.00042 -0.00331 -0.00497 -0.02550 47 1D-1 0.00099 -0.00017 -0.00087 0.00069 0.00374 48 1D+2 -0.00159 0.00055 0.00202 0.00259 -0.01615 49 1D-2 0.00127 -0.00123 -0.00285 0.00138 0.00702 50 18 O 1S -0.00298 0.00372 0.00729 -0.00271 -0.00564 51 1PX 0.00077 -0.00514 -0.00550 0.01789 0.08629 52 1PY -0.00257 0.00037 0.00301 0.00631 -0.01753 53 1PZ 0.00248 -0.00072 -0.00449 -0.00547 -0.03937 54 19 O 1S -0.00031 0.00072 0.00109 -0.00056 0.00425 55 1PX -0.00794 0.00397 0.01407 0.01434 0.06221 56 1PY -0.00422 0.00400 0.00946 -0.00249 0.02511 57 1PZ 0.00902 -0.00708 -0.01842 -0.00247 -0.00634 11 12 13 14 15 11 1PY 0.93294 12 1PZ -0.00698 0.88484 13 4 C 1S 0.44066 -0.15309 1.08720 14 1PX 0.08007 -0.17170 -0.01349 1.00768 15 1PY -0.51103 0.28216 -0.00781 -0.02288 0.98691 16 1PZ 0.32962 0.20789 0.01073 -0.05133 0.03016 17 5 C 1S -0.00984 -0.00032 0.27506 -0.37036 0.05023 18 1PX -0.01963 0.00791 0.38431 -0.32492 0.03545 19 1PY 0.01416 0.00121 -0.07085 0.05200 0.09249 20 1PZ -0.01974 -0.01237 0.29021 -0.44936 0.09273 21 6 C 1S 0.00191 0.01032 -0.00216 0.00255 -0.00008 22 1PX 0.01490 0.06263 -0.01594 0.00254 -0.00435 23 1PY -0.03094 -0.02705 -0.00785 0.01744 0.00133 24 1PZ -0.02391 -0.08133 -0.00955 0.02464 -0.01949 25 7 H 1S -0.05288 -0.01946 0.00595 -0.00519 -0.00195 26 8 H 1S 0.00693 0.01220 0.04017 0.01046 -0.05310 27 9 H 1S 0.05575 -0.01657 -0.01714 0.02540 0.00450 28 10 H 1S -0.00137 -0.00468 0.05029 -0.05789 0.00696 29 11 C 1S -0.01493 -0.00962 0.31628 0.33567 0.36214 30 1PX 0.00926 -0.05052 -0.33830 0.04217 -0.49189 31 1PY 0.02066 0.02064 -0.37912 -0.49957 -0.21671 32 1PZ -0.00600 0.04081 -0.05197 -0.30968 0.07384 33 12 C 1S -0.10567 0.19352 -0.01392 -0.00564 0.01653 34 1PX 0.07388 -0.63022 0.01555 -0.00669 -0.02211 35 1PY 0.09406 0.10211 -0.02423 0.00785 0.02547 36 1PZ 0.14871 0.40468 0.00943 0.02087 -0.02837 37 13 H 1S -0.02229 -0.01341 -0.01337 -0.01008 -0.02538 38 14 H 1S 0.06762 -0.01337 -0.01228 -0.01621 -0.01123 39 15 H 1S -0.01384 0.01175 0.05008 0.01479 -0.06259 40 16 H 1S 0.01988 0.02990 -0.01461 0.00936 0.01064 41 17 S 1S 0.01524 0.08590 -0.00136 -0.00749 0.00314 42 1PX 0.01721 0.12177 0.00251 0.04260 -0.01068 43 1PY 0.00494 0.00031 0.00261 0.05106 -0.02407 44 1PZ -0.00016 -0.01195 -0.00089 -0.06293 0.03543 45 1D 0 -0.00060 -0.00627 -0.00074 -0.01553 0.00866 46 1D+1 0.00517 0.02726 0.00068 0.00401 -0.00185 47 1D-1 -0.00015 -0.00545 0.00028 -0.00342 0.00333 48 1D+2 0.00608 0.03616 -0.00043 -0.01246 0.00533 49 1D-2 -0.00250 -0.00875 0.00342 0.01467 -0.00362 50 18 O 1S -0.00047 0.00526 -0.00006 -0.03325 0.02166 51 1PX -0.02251 -0.12220 0.00985 0.02890 -0.01555 52 1PY 0.00693 0.03876 0.00625 -0.01075 0.01016 53 1PZ 0.00960 0.06148 -0.00128 -0.01316 0.00851 54 19 O 1S -0.00028 -0.00749 0.00077 0.00299 -0.00003 55 1PX -0.01312 -0.08092 -0.00053 -0.02322 0.00746 56 1PY -0.00746 -0.04754 0.00110 -0.01922 0.01401 57 1PZ 0.00254 0.00665 0.00204 0.03883 -0.01770 16 17 18 19 20 16 1PZ 1.06010 17 5 C 1S -0.27985 1.10926 18 1PX -0.46804 -0.00790 0.96208 19 1PY 0.10575 0.06391 -0.00946 1.04599 20 1PZ -0.00918 -0.02556 0.00529 -0.03123 0.96196 21 6 C 1S 0.00479 0.31407 -0.30605 -0.38874 -0.09087 22 1PX 0.03534 0.32152 0.05936 -0.44356 -0.42360 23 1PY 0.00140 0.37801 -0.44136 -0.26573 0.03277 24 1PZ -0.01976 0.10816 -0.42591 0.03501 0.59947 25 7 H 1S -0.00378 0.03963 -0.03311 -0.04245 -0.00966 26 8 H 1S 0.02596 0.00867 0.00155 -0.00291 0.00281 27 9 H 1S 0.01569 0.56957 -0.12661 0.73266 -0.29278 28 10 H 1S -0.04462 -0.01826 0.00484 0.01441 -0.00290 29 11 C 1S 0.04645 -0.01867 -0.00594 -0.01408 -0.00809 30 1PX -0.40423 0.01913 0.02651 -0.01319 -0.01492 31 1PY 0.13069 -0.00311 0.00081 0.00060 0.02759 32 1PZ 0.47648 0.01695 -0.00759 0.00396 0.02980 33 12 C 1S -0.01035 0.01956 0.02975 -0.00887 0.01222 34 1PX 0.03583 -0.03129 -0.01957 -0.00027 -0.06102 35 1PY -0.01291 0.00939 0.00991 -0.00095 0.00923 36 1PZ -0.03286 -0.00663 -0.03785 0.01455 0.04037 37 13 H 1S -0.00173 0.05165 0.06275 -0.00562 0.02936 38 14 H 1S -0.01382 -0.01834 -0.01910 0.00648 -0.00769 39 15 H 1S 0.02698 -0.00568 -0.00858 0.00327 -0.00521 40 16 H 1S -0.02899 0.00427 0.00293 -0.00083 0.00793 41 17 S 1S 0.01103 0.00352 -0.00848 0.00504 0.02339 42 1PX -0.06009 -0.00064 -0.01315 0.00558 0.01701 43 1PY -0.06667 0.00110 0.00205 -0.00045 -0.00095 44 1PZ 0.09294 -0.00135 -0.00121 -0.00043 -0.00090 45 1D 0 0.02120 0.00000 -0.00088 0.00040 0.00154 46 1D+1 -0.00585 0.00003 -0.00195 0.00085 0.00314 47 1D-1 0.00514 -0.00053 -0.00012 -0.00015 -0.00103 48 1D+2 0.01715 0.00167 -0.00544 0.00315 0.01304 49 1D-2 -0.01748 -0.00087 0.00138 -0.00090 -0.00490 50 18 O 1S 0.04977 0.00023 -0.00290 0.00136 0.00617 51 1PX -0.04233 -0.00715 0.01862 -0.01060 -0.04920 52 1PY 0.01883 0.00166 -0.00555 0.00356 0.01349 53 1PZ 0.01835 0.00278 -0.00885 0.00519 0.02142 54 19 O 1S -0.00231 -0.00048 0.00068 -0.00053 -0.00253 55 1PX 0.03318 -0.00036 0.00837 -0.00386 -0.01353 56 1PY 0.03091 -0.00241 0.00189 -0.00184 -0.00935 57 1PZ -0.05309 -0.00036 0.00312 -0.00147 -0.00664 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX -0.05887 1.06237 23 1PY 0.00307 -0.01544 0.98569 24 1PZ -0.03855 0.01086 0.00633 1.05509 25 7 H 1S -0.02011 -0.00525 0.02365 -0.01076 0.85745 26 8 H 1S 0.04769 0.01569 -0.06611 0.02791 -0.01463 27 9 H 1S -0.01807 -0.01341 -0.01272 -0.00626 -0.01421 28 10 H 1S 0.57179 -0.64684 0.09616 -0.45505 -0.01123 29 11 C 1S 0.02348 0.01517 0.02793 0.01809 0.00551 30 1PX -0.02141 -0.08535 0.00472 0.09840 -0.00639 31 1PY -0.01729 0.02699 -0.03834 -0.07268 -0.00395 32 1PZ -0.00604 0.07204 -0.03703 -0.11634 0.00063 33 12 C 1S 0.00412 0.00126 0.00081 0.00106 -0.00756 34 1PX -0.00660 0.00648 -0.00075 -0.01272 0.01168 35 1PY 0.00289 -0.00069 -0.00004 0.00399 -0.00004 36 1PZ -0.00436 -0.01491 0.00557 0.01700 0.00519 37 13 H 1S -0.00788 -0.00966 -0.00845 -0.00327 0.00040 38 14 H 1S 0.00411 0.00372 0.00252 0.00327 -0.00076 39 15 H 1S -0.00127 -0.00122 -0.00167 0.00007 -0.00416 40 16 H 1S -0.00196 -0.00737 0.00483 0.00835 0.01036 41 17 S 1S -0.00031 0.00372 -0.00202 -0.00670 0.00024 42 1PX 0.00014 -0.02043 0.00853 0.03129 -0.00076 43 1PY -0.00007 -0.01652 0.00649 0.02492 -0.00052 44 1PZ 0.00029 0.02695 -0.00986 -0.03999 0.00165 45 1D 0 -0.00001 0.00585 -0.00228 -0.00886 0.00043 46 1D+1 -0.00013 -0.00193 0.00080 0.00272 0.00018 47 1D-1 0.00017 0.00111 -0.00027 -0.00140 0.00010 48 1D+2 -0.00007 0.00384 -0.00196 -0.00632 -0.00016 49 1D-2 0.00021 -0.00447 0.00218 0.00726 -0.00015 50 18 O 1S 0.00024 0.01156 -0.00434 -0.01727 0.00042 51 1PX 0.00082 -0.01105 0.00570 0.01867 -0.00070 52 1PY 0.00016 0.00423 -0.00193 -0.00681 -0.00024 53 1PZ -0.00014 0.00275 -0.00168 -0.00514 -0.00014 54 19 O 1S 0.00006 -0.00030 0.00037 0.00072 0.00012 55 1PX 0.00019 0.01116 -0.00464 -0.01667 0.00017 56 1PY 0.00041 0.00893 -0.00277 -0.01239 0.00063 57 1PZ -0.00004 -0.01606 0.00656 0.02444 -0.00057 26 27 28 29 30 26 8 H 1S 0.83822 27 9 H 1S 0.01118 0.85648 28 10 H 1S -0.01189 -0.01430 0.84640 29 11 C 1S -0.00669 -0.01191 -0.00661 1.13724 30 1PX 0.00791 0.00790 0.00682 0.02253 0.94310 31 1PY 0.00630 0.00937 0.00661 0.05716 0.01814 32 1PZ -0.00304 -0.00449 0.00303 0.02815 0.13031 33 12 C 1S -0.01037 -0.00788 0.00515 -0.02318 -0.03346 34 1PX 0.01187 0.01117 -0.00780 -0.01405 -0.11948 35 1PY -0.00639 -0.00523 0.00104 -0.01743 -0.00636 36 1PZ -0.00029 0.00350 -0.00092 0.01249 0.15285 37 13 H 1S -0.00252 0.00440 0.01092 0.55877 0.56219 38 14 H 1S 0.00937 0.01966 -0.00377 0.55509 -0.08548 39 15 H 1S 0.01875 0.00896 -0.00011 0.00981 0.01175 40 16 H 1S 0.00397 -0.00295 0.00075 0.00277 0.01473 41 17 S 1S -0.00078 -0.00044 0.00096 0.01170 0.07357 42 1PX -0.00230 -0.00037 -0.00041 0.01064 0.06069 43 1PY 0.00003 0.00068 0.00010 0.02514 0.02417 44 1PZ 0.00005 -0.00110 -0.00030 -0.02262 -0.02360 45 1D 0 0.00012 -0.00022 -0.00001 -0.00349 0.00221 46 1D+1 -0.00026 0.00002 0.00004 0.00166 0.01008 47 1D-1 0.00013 -0.00018 -0.00017 -0.00498 -0.00398 48 1D+2 -0.00053 -0.00023 0.00045 0.00039 0.03885 49 1D-2 0.00017 0.00003 -0.00026 0.00200 -0.00598 50 18 O 1S -0.00042 -0.00056 0.00004 -0.01139 0.02867 51 1PX 0.00199 0.00039 -0.00169 -0.03894 -0.17748 52 1PY -0.00047 -0.00031 0.00041 0.02449 0.10679 53 1PZ -0.00117 -0.00065 0.00058 0.00833 0.09369 54 19 O 1S 0.00030 0.00001 -0.00015 0.00034 -0.00595 55 1PX 0.00007 0.00014 -0.00011 -0.00481 -0.03750 56 1PY 0.00016 -0.00018 -0.00068 -0.01181 -0.03248 57 1PZ 0.00064 0.00045 -0.00016 0.00887 -0.00539 31 32 33 34 35 31 1PY 1.02695 32 1PZ -0.08675 0.99422 33 12 C 1S 0.02341 0.01485 1.12810 34 1PX 0.06548 0.10374 0.06622 1.09155 35 1PY -0.00392 -0.01559 -0.01405 0.02403 1.17044 36 1PZ -0.10850 -0.18470 0.00523 -0.04984 0.00383 37 13 H 1S -0.02348 0.57715 0.00270 -0.00412 0.01367 38 14 H 1S 0.68778 -0.42328 0.00817 0.00533 0.00575 39 15 H 1S -0.00682 -0.00248 0.54997 0.15246 -0.76331 40 16 H 1S -0.01759 -0.00336 0.55226 0.41994 0.58001 41 17 S 1S -0.04440 -0.07142 0.00720 0.04956 -0.00149 42 1PX -0.04108 -0.06098 -0.08622 -0.13804 -0.01881 43 1PY -0.00832 -0.00675 -0.02482 -0.05859 0.02596 44 1PZ 0.00311 -0.01213 0.08998 0.18389 0.02044 45 1D 0 -0.00271 -0.00446 0.01896 0.04271 0.00925 46 1D+1 -0.00697 -0.01092 -0.02115 -0.03082 -0.00585 47 1D-1 -0.00033 -0.00745 -0.00265 -0.00744 0.01322 48 1D+2 -0.02658 -0.03676 0.00147 0.01089 0.00191 49 1D-2 0.00381 0.00661 0.00124 -0.00359 -0.00195 50 18 O 1S -0.02298 -0.03818 0.00553 0.02033 -0.00703 51 1PX 0.11824 0.16996 0.02733 0.02067 0.00233 52 1PY -0.04939 -0.09131 0.00672 0.02514 0.00714 53 1PZ -0.06167 -0.08997 -0.03294 -0.03610 -0.01368 54 19 O 1S 0.00286 0.00386 0.00455 0.00623 0.00836 55 1PX 0.02489 0.03679 0.04214 0.06756 0.01193 56 1PY 0.01529 0.01791 0.02124 0.02701 0.00971 57 1PZ 0.00592 0.01608 -0.03165 -0.06537 0.00865 36 37 38 39 40 36 1PZ 1.13953 37 13 H 1S 0.00087 0.84886 38 14 H 1S 0.00087 -0.00751 0.85259 39 15 H 1S 0.22528 0.00081 0.00391 0.82641 40 16 H 1S 0.36532 0.04373 -0.00054 0.01238 0.82668 41 17 S 1S -0.09192 0.00876 0.00404 0.00026 -0.00990 42 1PX 0.22359 0.01088 -0.00707 -0.00516 -0.02304 43 1PY 0.08463 0.02904 0.01109 -0.01604 0.01306 44 1PZ -0.21976 -0.02567 0.00285 0.01194 0.04235 45 1D 0 -0.04026 -0.00407 -0.00212 -0.00095 0.01324 46 1D+1 0.05027 0.00027 -0.00049 -0.00014 -0.00723 47 1D-1 0.01580 -0.00514 0.00259 -0.00662 0.00989 48 1D+2 -0.03633 -0.00270 -0.00554 -0.00793 -0.01100 49 1D-2 0.00389 0.00490 -0.00052 0.00132 0.00104 50 18 O 1S -0.02768 -0.00465 0.00261 0.00535 -0.00150 51 1PX -0.02779 0.00144 -0.00582 0.00529 0.02364 52 1PY -0.05283 0.02005 0.00635 -0.01566 -0.00633 53 1PZ 0.02107 0.01919 0.00621 0.00177 -0.02036 54 19 O 1S 0.00178 0.00090 0.00157 -0.00052 0.01078 55 1PX -0.09571 -0.00678 0.00316 0.00118 0.01887 56 1PY -0.00590 -0.01133 0.00017 0.00497 0.02371 57 1PZ 0.09640 0.01287 0.00098 -0.00638 0.00458 41 42 43 44 45 41 17 S 1S 1.87478 42 1PX 0.17421 0.83040 43 1PY -0.04278 -0.00239 0.77143 44 1PZ 0.20074 0.05602 -0.03129 0.85481 45 1D 0 0.06425 0.04173 -0.03851 -0.00504 0.07088 46 1D+1 0.01023 -0.04240 -0.00052 -0.03343 0.00069 47 1D-1 -0.08722 -0.04791 -0.06834 -0.07514 -0.01266 48 1D+2 0.14929 0.06200 -0.04489 0.11829 0.09566 49 1D-2 0.01061 0.01132 -0.04447 -0.00001 0.00815 50 18 O 1S 0.05176 -0.09439 0.32834 -0.05477 -0.05774 51 1PX -0.00121 0.51481 0.23734 -0.08904 -0.06240 52 1PY -0.19468 0.33484 -0.58786 0.23626 0.17558 53 1PZ -0.05897 -0.07663 0.12035 0.47503 -0.04825 54 19 O 1S 0.06760 -0.07432 -0.26681 -0.23403 -0.01486 55 1PX -0.03190 0.55301 -0.14436 -0.17563 -0.01630 56 1PY 0.19264 -0.23740 -0.13993 -0.64954 0.12949 57 1PZ 0.06865 -0.21433 -0.52487 0.03029 -0.23909 46 47 48 49 50 46 1D+1 0.01593 47 1D-1 -0.00269 0.12717 48 1D+2 0.00715 -0.08186 0.18493 49 1D-2 0.02259 0.00366 0.01166 0.07816 50 18 O 1S -0.00184 0.01007 -0.10842 -0.02692 1.88458 51 1PX 0.01604 0.03643 -0.17087 0.23755 -0.02682 52 1PY 0.01284 0.01704 0.26591 0.14702 0.23188 53 1PZ -0.02541 0.33391 -0.14812 -0.01255 -0.02738 54 19 O 1S 0.01262 0.09039 -0.08110 0.01673 0.04429 55 1PX -0.13606 0.11421 -0.15172 -0.24027 0.06042 56 1PY 0.04415 0.25634 -0.01912 0.07561 -0.02122 57 1PZ 0.01973 0.10028 -0.32540 0.06021 0.09449 51 52 53 54 55 51 1PX 1.62488 52 1PY 0.03960 1.42177 53 1PZ 0.05817 -0.02541 1.71420 54 19 O 1S 0.05041 -0.02948 0.09247 1.87481 55 1PX -0.21592 -0.14280 0.08228 -0.03752 1.64450 56 1PY 0.05469 0.16831 0.22622 -0.20958 -0.00397 57 1PZ 0.13748 -0.10619 -0.01907 -0.15353 0.01988 56 57 56 1PY 1.47308 57 1PZ -0.12106 1.62950 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99535 3 1PY 0.00000 0.00000 1.00998 4 1PZ 0.00000 0.00000 0.00000 0.94450 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.00000 1.06604 8 1PZ 0.00000 0.00000 1.05181 9 3 C 1S 0.00000 0.00000 0.00000 1.09041 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90025 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93294 12 1PZ 0.00000 0.88484 13 4 C 1S 0.00000 0.00000 1.08720 14 1PX 0.00000 0.00000 0.00000 1.00768 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98691 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06010 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96208 19 1PY 0.00000 0.00000 0.00000 1.04599 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96196 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.00000 1.06237 23 1PY 0.00000 0.00000 0.98569 24 1PZ 0.00000 0.00000 0.00000 1.05509 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83822 27 9 H 1S 0.00000 0.85648 28 10 H 1S 0.00000 0.00000 0.84640 29 11 C 1S 0.00000 0.00000 0.00000 1.13724 30 1PX 0.00000 0.00000 0.00000 0.00000 0.94310 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 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.02695 32 1PZ 0.00000 0.99422 33 12 C 1S 0.00000 0.00000 1.12810 34 1PX 0.00000 0.00000 0.00000 1.09155 35 1PY 0.00000 0.00000 0.00000 0.00000 1.17044 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.13953 37 13 H 1S 0.00000 0.84886 38 14 H 1S 0.00000 0.00000 0.85259 39 15 H 1S 0.00000 0.00000 0.00000 0.82641 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82668 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.87478 42 1PX 0.00000 0.83040 43 1PY 0.00000 0.00000 0.77143 44 1PZ 0.00000 0.00000 0.00000 0.85481 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07088 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.01593 47 1D-1 0.00000 0.12717 48 1D+2 0.00000 0.00000 0.18493 49 1D-2 0.00000 0.00000 0.00000 0.07816 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88458 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.62488 52 1PY 0.00000 1.42177 53 1PZ 0.00000 0.00000 1.71420 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64450 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47308 57 1PZ 0.00000 1.62950 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00998 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05181 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88484 13 4 C 1S 1.08720 14 1PX 1.00768 15 1PY 0.98691 16 1PZ 1.06010 17 5 C 1S 1.10926 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96196 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.85745 26 8 H 1S 0.83822 27 9 H 1S 0.85648 28 10 H 1S 0.84640 29 11 C 1S 1.13724 30 1PX 0.94310 31 1PY 1.02695 32 1PZ 0.99422 33 12 C 1S 1.12810 34 1PX 1.09155 35 1PY 1.17044 36 1PZ 1.13953 37 13 H 1S 0.84886 38 14 H 1S 0.85259 39 15 H 1S 0.82641 40 16 H 1S 0.82668 41 17 S 1S 1.87478 42 1PX 0.83040 43 1PY 0.77143 44 1PZ 0.85481 45 1D 0 0.07088 46 1D+1 0.01593 47 1D-1 0.12717 48 1D+2 0.18493 49 1D-2 0.07816 50 18 O 1S 1.88458 51 1PX 1.62488 52 1PY 1.42177 53 1PZ 1.71420 54 19 O 1S 1.87481 55 1PX 1.64450 56 1PY 1.47308 57 1PZ 1.62950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058306 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852585 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826407 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826676 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808481 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645433 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.058306 2 C -0.243014 3 C 0.191549 4 C -0.141888 5 C -0.079288 6 C -0.209051 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 C -0.101498 12 C -0.529615 13 H 0.151137 14 H 0.147415 15 H 0.173593 16 H 0.173324 17 S 1.191519 18 O -0.645433 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084241 2 C -0.081229 3 C 0.191549 4 C -0.141888 5 C 0.064229 6 C -0.055449 11 C 0.197054 12 C -0.182698 17 S 1.191519 18 O -0.645433 19 O -0.621894 APT charges: 1 1 C 0.092169 2 C -0.377267 3 C 0.421763 4 C -0.389285 5 C 0.002272 6 C -0.388833 7 H 0.172867 8 H 0.181017 9 H 0.161266 10 H 0.194631 11 C 0.035381 12 C -0.820262 13 H 0.133648 14 H 0.187664 15 H 0.226162 16 H 0.186406 17 S 1.084098 18 O -0.518821 19 O -0.584883 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265036 2 C -0.196250 3 C 0.421763 4 C -0.389285 5 C 0.163538 6 C -0.194203 11 C 0.356692 12 C -0.407694 17 S 1.084098 18 O -0.518821 19 O -0.584883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4957 Tot= 2.8933 N-N= 3.410614496688D+02 E-N=-6.107030485562D+02 KE=-3.438852659209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910243 2 O -1.097432 -1.073311 3 O -1.081545 -0.901501 4 O -1.015896 -1.014809 5 O -0.989768 -1.004422 6 O -0.902937 -0.910541 7 O -0.846320 -0.860949 8 O -0.773033 -0.778209 9 O -0.746393 -0.663242 10 O -0.713355 -0.678521 11 O -0.633003 -0.623531 12 O -0.610603 -0.581175 13 O -0.591271 -0.608804 14 O -0.564097 -0.457036 15 O -0.542229 -0.411874 16 O -0.534581 -0.438507 17 O -0.527144 -0.524051 18 O -0.517158 -0.439439 19 O -0.510290 -0.510882 20 O -0.496218 -0.483934 21 O -0.478662 -0.444143 22 O -0.454124 -0.442668 23 O -0.439604 -0.332767 24 O -0.433486 -0.429625 25 O -0.424430 -0.287701 26 O -0.399858 -0.381534 27 O -0.378275 -0.372095 28 O -0.341872 -0.293113 29 O -0.310618 -0.335638 30 V -0.035467 -0.293174 31 V -0.008133 -0.172468 32 V 0.022670 -0.138756 33 V 0.031840 -0.272286 34 V 0.045124 -0.197327 35 V 0.093212 -0.224273 36 V 0.104199 -0.046661 37 V 0.140925 -0.216701 38 V 0.143111 -0.210924 39 V 0.158659 -0.229720 40 V 0.169284 -0.198196 41 V 0.181689 -0.213873 42 V 0.187315 -0.207647 43 V 0.193706 -0.211951 44 V 0.206815 -0.223420 45 V 0.208170 -0.236788 46 V 0.212829 -0.253336 47 V 0.214350 -0.248329 48 V 0.214705 -0.242258 49 V 0.223194 -0.221078 50 V 0.224977 -0.220831 51 V 0.226758 -0.233531 52 V 0.233130 -0.242232 53 V 0.284579 -0.064570 54 V 0.294016 -0.120917 55 V 0.300057 -0.096019 56 V 0.305209 -0.103162 57 V 0.335984 -0.038831 Total kinetic energy from orbitals=-3.438852659209D+01 Exact polarizability: 132.272 0.507 127.165 18.902 -2.746 59.988 Approx polarizability: 99.479 5.262 124.275 19.023 1.582 50.904 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 --- -333.6232 -1.4853 -0.6122 -0.1383 0.0613 0.7942 Low frequencies --- 1.7431 63.4733 84.1284 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2411456 16.0746654 44.7151120 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 -- -333.6232 63.4733 84.1284 Red. masses -- 7.0639 7.4410 5.2913 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7120 1.6153 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 12 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 13 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 14 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 15 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 16 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 17 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 18 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1406 176.7786 224.0224 Red. masses -- 6.5560 8.9254 4.8687 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6431 1.3588 19.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 13 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 14 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 15 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 16 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6920 295.1632 304.7251 Red. masses -- 3.9089 14.1878 9.0904 Frc consts -- 0.1356 0.7283 0.4973 IR Inten -- 0.1968 60.1220 71.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 0.07 -0.04 -0.02 7 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 -0.03 -0.01 0.07 8 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 -0.06 0.02 0.14 9 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 -0.04 0.00 0.11 10 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 0.12 -0.04 -0.09 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 -0.04 0.09 -0.04 12 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 0.08 -0.18 -0.16 13 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 0.18 0.11 -0.26 14 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 -0.22 0.11 0.02 15 1 0.05 -0.07 -0.24 0.01 0.00 0.07 0.02 -0.27 -0.36 16 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 0.05 -0.33 0.09 17 16 0.12 0.01 -0.01 0.21 -0.09 0.32 -0.31 0.00 0.18 18 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 0.34 0.09 -0.25 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7727 420.3145 434.7317 Red. masses -- 2.7521 2.6373 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2979 2.7067 9.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 13 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 14 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 15 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 16 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0546 490.0985 558.0302 Red. masses -- 2.8209 4.8935 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1125 0.6699 1.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 13 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 14 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 15 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9152 711.0934 747.8112 Red. masses -- 1.1929 2.2599 1.1285 Frc consts -- 0.3473 0.6733 0.3718 IR Inten -- 23.6220 0.2197 5.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 13 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 14 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 15 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 16 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5982 821.9264 853.9903 Red. masses -- 1.2638 5.8123 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.4976 3.1837 32.6697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 13 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 14 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 15 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0731 898.2594 948.7403 Red. masses -- 2.8745 1.9759 1.5130 Frc consts -- 1.3538 0.9394 0.8024 IR Inten -- 59.4455 43.9749 4.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 13 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 14 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 15 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 16 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9876 962.0423 985.2730 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9171 2.9365 2.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 13 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 14 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 15 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 16 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4604 1054.7971 1106.1998 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2256 6.1890 5.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 13 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 14 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 15 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 16 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2166 1185.7658 1194.5104 Red. masses -- 1.3588 13.4994 1.0618 Frc consts -- 1.0907 11.1831 0.8927 IR Inten -- 6.2893 185.3722 2.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 13 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 14 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 15 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7796 1307.3461 1322.7608 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4718 20.4094 25.6475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 13 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 14 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 15 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 16 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2552 1382.5854 1446.7167 Red. masses -- 1.8925 1.9371 6.5332 Frc consts -- 2.0601 2.1816 8.0565 IR Inten -- 5.7092 10.9797 22.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 13 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 14 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 15 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 16 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2520 1650.1356 1661.8522 Red. masses -- 8.4143 9.6651 9.8384 Frc consts -- 12.3017 15.5058 16.0088 IR Inten -- 116.1884 76.1494 9.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 13 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 14 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 15 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5527 2708.0727 2717.0991 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1655 39.7773 50.7812 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 13 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 14 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 16 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2739 2747.3617 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8849 53.1933 80.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7863 2765.5200 2775.9041 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2777 203.1199 125.3743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 8 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 13 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 14 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 15 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 16 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.28 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.799392226.057932619.97495 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03285 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65755 0.81073 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82965 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.04 165.66 254.34 322.32 (Kelvin) 349.18 424.67 438.43 501.81 604.74 625.48 644.65 705.14 802.88 1011.34 1023.10 1075.93 1169.15 1182.57 1228.70 1286.37 1292.39 1365.02 1379.77 1384.16 1417.59 1492.67 1517.62 1591.57 1679.36 1706.05 1718.63 1831.24 1880.98 1903.16 1955.66 1989.23 2081.50 2266.43 2374.17 2391.03 2497.07 3896.31 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721198D-44 -44.141946 -101.640586 Total V=0 0.373713D+17 16.572539 38.159681 Vib (Bot) 0.933906D-58 -58.029697 -133.618315 Vib (Bot) 1 0.325203D+01 0.512154 1.179279 Vib (Bot) 2 0.244636D+01 0.388521 0.894602 Vib (Bot) 3 0.177681D+01 0.249641 0.574820 Vib (Bot) 4 0.113742D+01 0.055922 0.128766 Vib (Bot) 5 0.881464D+00 -0.054795 -0.126171 Vib (Bot) 6 0.806945D+00 -0.093156 -0.214499 Vib (Bot) 7 0.646054D+00 -0.189731 -0.436873 Vib (Bot) 8 0.622423D+00 -0.205914 -0.474135 Vib (Bot) 9 0.529417D+00 -0.276202 -0.635978 Vib (Bot) 10 0.417657D+00 -0.379181 -0.873095 Vib (Bot) 11 0.399312D+00 -0.398687 -0.918011 Vib (Bot) 12 0.383341D+00 -0.416415 -0.958830 Vib (Bot) 13 0.338282D+00 -0.470721 -1.083874 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276351 Vib (V=0) 0.483935D+03 2.684787 6.181952 Vib (V=0) 1 0.379024D+01 0.578667 1.332430 Vib (V=0) 2 0.299694D+01 0.476677 1.097590 Vib (V=0) 3 0.234582D+01 0.370295 0.852636 Vib (V=0) 4 0.174247D+01 0.241165 0.555304 Vib (V=0) 5 0.151340D+01 0.179954 0.414359 Vib (V=0) 6 0.144929D+01 0.161157 0.371077 Vib (V=0) 7 0.131694D+01 0.119565 0.275308 Vib (V=0) 8 0.129838D+01 0.113402 0.261117 Vib (V=0) 9 0.122821D+01 0.089271 0.205554 Vib (V=0) 10 0.115149D+01 0.061260 0.141055 Vib (V=0) 11 0.113988D+01 0.056860 0.130926 Vib (V=0) 12 0.113004D+01 0.053094 0.122253 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902064D+06 5.955237 13.712440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000651 0.000001119 -0.000001674 2 6 0.000001676 0.000001472 0.000000341 3 6 -0.000009085 0.000001874 -0.000003993 4 6 -0.000013505 -0.000011215 0.000001192 5 6 0.000003308 0.000001329 0.000001833 6 6 -0.000001128 -0.000002333 0.000000372 7 1 0.000000245 -0.000000191 -0.000000662 8 1 -0.000000193 0.000000240 0.000000420 9 1 0.000000407 -0.000000391 -0.000000488 10 1 -0.000000282 0.000000030 0.000000580 11 6 0.000008103 0.000005780 -0.000003425 12 6 0.000009411 -0.000001206 0.000002047 13 1 -0.000001441 -0.000000919 0.000004882 14 1 0.000001121 0.000000291 -0.000000541 15 1 -0.000000101 0.000000512 0.000001375 16 1 0.000000709 0.000001324 -0.000003218 17 16 -0.000000927 -0.000006442 0.000003603 18 8 0.000004112 0.000008940 -0.000001599 19 8 -0.000001782 -0.000000212 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013505 RMS 0.000003869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011786 RMS 0.000003059 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 --- -0.03912 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07427 0.08135 0.08680 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40346 0.41842 0.44153 0.46895 Eigenvalues --- 0.49350 0.60789 0.64173 0.67702 0.70873 Eigenvalues --- 0.89986 Eigenvectors required to have negative eigenvalues: R15 D20 D25 D28 D18 1 -0.70900 0.30529 -0.29620 -0.25696 0.23901 R18 R19 A27 R7 D17 1 -0.17500 0.14838 -0.13239 0.12585 -0.11690 Angle between quadratic step and forces= 72.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015422 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59701 0.00001 0.00000 0.00000 0.00000 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R14 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R15 3.97393 0.00000 0.00000 0.00020 0.00020 3.97413 R16 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 4.08137 0.00000 0.00000 0.00016 0.00016 4.08153 R19 2.74354 0.00001 0.00000 0.00001 0.00001 2.74355 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10222 0.00001 0.00000 0.00002 0.00002 2.10224 A9 2.12210 -0.00001 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11246 -0.00001 0.00000 -0.00002 -0.00002 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16420 0.00000 0.00000 -0.00005 -0.00005 2.16416 A20 2.13290 0.00000 0.00000 0.00003 0.00003 2.13293 A21 1.70422 0.00000 0.00000 0.00006 0.00006 1.70428 A22 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A23 1.74826 0.00000 0.00000 -0.00007 -0.00007 1.74819 A24 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A25 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A26 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27720 0.00000 0.00000 -0.00005 -0.00005 2.27715 A28 2.11826 -0.00001 0.00000 -0.00009 -0.00009 2.11817 A29 1.98693 -0.00001 0.00000 0.00005 0.00005 1.98698 D1 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13222 0.00000 0.00000 -0.00005 -0.00005 -3.13227 D4 0.00783 0.00000 0.00000 -0.00003 -0.00003 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D7 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00314 0.00000 0.00000 0.00008 0.00008 -0.00306 D10 -3.02156 0.00000 0.00000 0.00011 0.00011 -3.02145 D11 3.13993 0.00000 0.00000 0.00006 0.00006 3.14000 D12 0.12151 0.00000 0.00000 0.00010 0.00010 0.12161 D13 -0.02033 0.00000 0.00000 -0.00009 -0.00009 -0.02041 D14 -3.03836 0.00000 0.00000 -0.00009 -0.00009 -3.03844 D15 2.99661 0.00000 0.00000 -0.00011 -0.00011 2.99649 D16 -0.02142 0.00000 0.00000 -0.00011 -0.00011 -0.02154 D17 -0.04708 0.00000 0.00000 -0.00008 -0.00008 -0.04716 D18 -2.79849 0.00000 0.00000 -0.00013 -0.00013 -2.79862 D19 -3.06047 0.00000 0.00000 -0.00005 -0.00005 -3.06052 D20 0.47130 0.00000 0.00000 -0.00010 -0.00010 0.47120 D21 0.03407 0.00000 0.00000 0.00006 0.00006 0.03413 D22 -3.11824 0.00000 0.00000 0.00006 0.00006 -3.11818 D23 3.05279 0.00000 0.00000 0.00005 0.00005 3.05284 D24 -0.09952 0.00000 0.00000 0.00006 0.00006 -0.09946 D25 -0.37589 0.00000 0.00000 -0.00001 -0.00001 -0.37590 D26 2.90590 0.00000 0.00000 -0.00002 -0.00002 2.90588 D27 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D28 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D29 -0.10915 0.00000 0.00000 -0.00002 -0.00002 -0.10917 D30 -1.97945 0.00000 0.00000 0.00002 0.00002 -1.97943 D31 -0.02334 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D32 3.12594 0.00000 0.00000 -0.00002 -0.00002 3.12592 D33 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D34 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00449 D35 -0.69759 0.00001 0.00000 0.00031 0.00031 -0.69728 D36 -2.87538 0.00000 0.00000 0.00028 0.00028 -2.87509 D37 1.78191 0.00000 0.00000 -0.00037 -0.00037 1.78155 D38 2.34487 0.00000 0.00000 -0.00036 -0.00036 2.34451 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.491973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0827 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(13,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4485 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.5875 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0353 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9639 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(4,11,13) 123.9998 -DE/DX = 0.0 ! ! A20 A(4,11,14) 122.206 -DE/DX = 0.0 ! ! A21 A(4,11,18) 97.6446 -DE/DX = 0.0 ! ! A22 A(13,11,14) 113.364 -DE/DX = 0.0 ! ! A23 A(14,11,18) 100.1678 -DE/DX = 0.0 ! ! A24 A(3,12,15) 121.3434 -DE/DX = 0.0 ! ! A25 A(3,12,16) 122.7965 -DE/DX = 0.0 ! ! A26 A(15,12,16) 112.471 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4742 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3672 -DE/DX = 0.0 ! ! A29 A(13,18,17) 113.8425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8459 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.463 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4876 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.792 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.18 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -173.1229 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 6.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1646 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0851 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 171.6929 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -1.2275 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -2.6972 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -160.3416 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) -175.3521 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) 27.0035 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9521 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6618 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9119 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -5.702 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) -21.5368 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 166.4958 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 59.3355 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 165.7136 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -6.2537 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -113.414 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3371 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1033 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3036 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.256 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) -39.9691 -DE/DX = 0.0 ! ! D36 D(14,11,18,17) -164.747 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.0962 -DE/DX = 0.0 ! ! D38 D(19,17,18,13) 134.3512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RPM6|ZDO|C8H8O2S1|FT614|31-Oct-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.515563,-1.171121,-0.231257|C,-1.427754,-1. 402051,0.54122|C,-0.489661,-0.335229,0.880625|C,-0.762839,0.998524,0.3 52378|C,-1.936025,1.173565,-0.498272|C,-2.778689,0.148895,-0.766863|H, -3.219547,-1.966435,-0.476669|H,-1.214704,-2.393975,0.93862|H,-2.11023 2,2.171758,-0.900981|H,-3.661748,0.279012,-1.388654|C,0.12913,2.021919 ,0.524642|C,0.678351,-0.620558,1.546185|H,0.886534,2.042094,1.30062|H, 0.057624,2.949628,-0.030104|H,0.910038,-1.627079,1.870984|H,1.244887,0 .129477,2.08557|S,2.065562,-0.279402,-0.289313|O,1.767004,1.132365,-0. 449169|O,1.817553,-1.38208,-1.158621||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0054082|RMSD=1.577e-009|RMSF=3.869e-006|ZeroPoint=0.1319975|T hermal=0.1421916|Dipole=-0.1707358,0.5499881,0.9818994|DipoleDeriv=-0. 0505045,-0.2044439,0.0096162,-0.150311,0.2902427,-0.1124658,0.0417877, -0.2353402,0.0367696,-0.5077949,0.2639133,-0.1113966,-0.1529818,-0.231 0789,-0.0347399,-0.1712451,0.2347203,-0.3929286,0.7847603,-0.3617521,0 .080015,0.2717298,0.2750517,0.1617701,0.1863145,-0.1761852,0.2054771,- 0.304039,-0.3317722,0.065668,-0.1828969,-0.6852836,-0.0161954,0.013635 7,-0.0804163,-0.1785335,0.1564428,0.3085024,0.0415738,0.0438307,-0.101 284,0.0596031,0.1160456,0.1898838,-0.0483427,-0.3847905,-0.1711388,-0. 0092075,-0.0710138,-0.5219667,-0.0013894,-0.0598334,-0.0006964,-0.2597 425,0.2218745,0.06785,0.0162365,0.1627313,0.165534,0.0654231,0.0163093 ,0.0323267,0.1311931,0.0935939,-0.022494,-0.0258042,-0.0163968,0.27578 17,-0.0771341,-0.0264476,-0.0601639,0.1736762,0.0968167,-0.0585853,-0. 0137995,-0.0649969,0.2453809,-0.0484174,-0.0048323,-0.0693052,0.141599 7,0.292131,0.0139751,0.0527356,-0.0539992,0.0860711,-0.0050001,0.10269 31,0.0271298,0.2056897,0.2444809,0.4127452,-0.1195557,0.0384766,-0.053 2551,0.0808592,-0.2261624,-0.1023672,-0.0850838,-1.1686706,0.3896165,0 .0973873,0.0066737,-0.4620557,0.0174569,0.1934741,-0.0560977,-0.830059 4,0.1331694,0.0798852,0.0421215,0.02357,0.1144953,0.0328074,0.0463554, 0.1725896,0.1532783,0.0981819,-0.0053544,-0.0123976,0.0103218,0.316540 4,-0.022377,-0.0039119,-0.1237611,0.1482684,0.1819185,-0.0552698,0.015 4286,-0.0887581,0.2756234,-0.1300879,-0.0153578,-0.0271282,0.2209454,0 .2418809,-0.0492624,0.058067,0.0718075,0.0569721,0.1077685,-0.0359603, 0.0494121,0.2603644,0.4513102,0.1490342,0.0215077,-0.0925132,1.2426113 ,0.1644229,-0.8071823,0.5099254,1.5583714,-0.4221021,-0.2352973,-0.053 7796,-0.3121061,-0.5020338,0.0192111,0.2583494,0.2036034,-0.6323285,-0 .1586359,-0.1901746,-0.1544145,0.5568821,-0.7874103,-0.2615039,0.37597 73,-0.4881369,-0.8086032|Polar=132.2717963,0.5067392,127.1649358,18.90 18854,-2.7461374,59.9882025|HyperPolar=-84.0007187,162.0870024,5.92570 04,125.3596243,-298.3251896,66.2579152,81.0103553,207.8925544,-30.2947 981,-115.872971|PG=C01 [X(C8H8O2S1)]|NImag=1||0.59249871,0.00518836,0. 53889691,0.29412600,-0.10541882,0.36125421,-0.35116655,0.03202025,-0.1 9837489,0.60826933,0.07829976,-0.08956954,0.05929960,0.00891710,0.5144 4962,-0.21083314,0.02779903,-0.20427031,0.30193131,-0.09358482,0.35640 817,-0.05434543,-0.00006584,-0.03934824,-0.12167934,-0.09298279,-0.007 04796,0.62961960,-0.02459033,0.01580458,-0.01988475,-0.08642523,-0.183 04044,-0.02813575,0.01773818,0.58741768,-0.03085083,-0.00363748,-0.014 19865,-0.01461934,-0.03453082,-0.06839175,0.25692816,-0.08952257,0.329 72680,-0.01501890,0.01436347,-0.01115627,0.01973106,-0.00973125,0.0106 6340,-0.08796816,0.04782286,-0.02753036,0.57590288,-0.00761917,0.00343 105,-0.00647699,-0.00609830,-0.03822380,0.00964674,0.00201404,-0.21362 006,0.04070724,0.14546459,0.66084112,-0.00526567,0.00669754,-0.0088444 9,0.01052359,0.00472756,0.01164741,-0.01566882,0.06566285,-0.09595276, 0.21239706,-0.07607656,0.30432733,0.02284990,-0.03898258,0.02182911,-0 .02220760,-0.00663157,-0.01314952,0.00519074,0.02949513,-0.00830641,-0 .17871418,0.03832553,-0.09095580,0.53753642,-0.00749362,-0.06836558,0. 01541855,-0.00960590,-0.00944246,-0.00401017,0.02889613,-0.00805013,0. 02304358,0.04180713,-0.05746356,0.02712777,0.18773765,0.66559615,0.013 32464,-0.00471963,0.01585033,-0.01145448,-0.00194954,-0.00771915,-0.00 813979,0.02066899,-0.00704762,-0.08709809,0.02889715,-0.13477113,0.211 29145,-0.02707372,0.28856919,-0.07665962,0.05867722,-0.02260791,-0.004 09695,0.02990899,-0.01484164,-0.00921934,-0.00418036,-0.00234612,-0.04 431715,-0.02399460,-0.02634428,-0.24058881,-0.22825589,-0.05552162,0.5 2246823,0.00793294,-0.23366900,0.05098105,0.05787686,-0.00663364,0.042 25402,-0.02165576,-0.01360993,-0.01003857,-0.04485405,-0.00958713,-0.0 2447265,-0.18400147,-0.32124273,-0.04777198,0.16806117,0.68194508,-0.0 0830626,0.08372669,-0.09589942,-0.02352625,0.02315327,-0.01487783,0.00 310002,0.00027566,-0.00221670,-0.02165430,-0.01107439,-0.00439292,-0.0 6776789,-0.07715273,-0.08282119,0.20883231,-0.04051789,0.28391103,-0.1 1366780,-0.08591106,-0.02292230,-0.02761127,-0.01725752,-0.01734729,0. 00013744,-0.00123683,-0.00501242,0.00011773,0.00057960,0.00007636,0.00 038183,0.00044061,-0.00126958,0.00455937,-0.00373984,-0.00064970,0.137 09649,-0.08606216,-0.13272177,-0.03208483,-0.00540090,0.00370010,-0.00 265556,-0.00118883,-0.00056321,0.00164658,0.00021379,0.00050502,0.0000 3911,0.00060026,-0.00219560,0.00157770,-0.01540212,-0.03543536,0.00152 447,0.10612838,0.16668582,-0.02271473,-0.03188221,-0.04947134,-0.02072 879,-0.01064738,-0.00437582,-0.00524211,0.00182469,0.00464391,0.000135 35,-0.00009185,-0.00001832,-0.00123318,0.00155103,0.00079868,0.0024918 7,0.00911833,0.00636397,0.04565109,0.03046503,0.04500102,-0.01099300,0 .02371833,-0.01739376,-0.04292983,0.03316732,-0.00981284,0.00328932,-0 .01930855,0.00263271,-0.00086246,-0.00122359,-0.00152597,0.00001431,-0 .00015177,0.00003399,0.00029715,-0.00072133,-0.00477352,-0.00110800,0. 00071617,0.00061458,0.05492272,0.01281982,-0.01091145,0.01296024,0.033 31459,-0.18791785,0.06016589,-0.00911750,-0.03365904,0.00474230,-0.001 19769,-0.00099386,-0.00026027,-0.00066872,0.00027346,-0.00042975,-0.00 029105,0.00120990,0.00148249,0.00058731,0.00080743,-0.00047319,-0.0350 5775,0.23299610,-0.01452764,0.01984633,-0.00867878,-0.00944055,0.06020 674,-0.06301415,-0.00091721,-0.00177261,0.00685339,-0.00116758,-0.0006 0778,0.00118844,-0.00001566,-0.00013726,0.00001371,-0.00484614,0.00158 997,0.00426783,0.00062398,-0.00040654,-0.00181049,0.03033542,-0.078209 99,0.06251692,0.00095757,-0.00209228,-0.00424639,0.00038285,0.00018482 ,0.00029192,-0.00166355,-0.00096658,-0.00227354,-0.01016074,0.02096375 ,-0.01730578,-0.04075166,0.02860535,-0.00719735,0.00262826,-0.02026588 ,0.00313717,-0.00003672,-0.00020559,0.00038997,-0.00026981,0.00017990, 0.00038183,0.05161482,-0.00221349,-0.00179059,0.00139829,-0.00071284,0 .00013465,-0.00063451,0.00045170,0.00121656,0.00056529,0.00936513,-0.0 0784760,0.01046892,0.02809991,-0.18874987,0.06079091,-0.00801006,-0.03 782542,0.00720514,0.00010077,-0.00037826,0.00002709,0.00010920,-0.0002 3944,-0.00010799,-0.02662991,0.23503413,-0.00393687,0.00113905,0.00512 970,0.00027674,-0.00013370,0.00022992,-0.00257288,0.00017866,0.0001872 3,-0.01427921,0.01731551,-0.00813522,-0.00683897,0.06110097,-0.0642482 9,-0.00040025,-0.00048943,0.00650466,0.00029870,-0.00017608,-0.0002941 1,0.00039479,-0.00005797,-0.00064948,0.02697455,-0.07858437,0.06332700 ,-0.00665678,0.01048199,-0.01152549,0.00079613,-0.00000134,-0.00063809 ,-0.00007387,-0.00000807,-0.00005416,0.00181243,-0.00182886,-0.0034786 6,-0.02700298,-0.01064599,-0.01833114,-0.15842777,0.01906968,-0.083250 34,0.00048818,0.00008806,0.00037293,-0.00011713,0.00013539,0.00008174, -0.00062724,-0.00039988,0.00120922,0.19015300,0.02162582,-0.01249341,0 .01961896,-0.00007353,-0.00281979,0.00114027,0.00006004,-0.00000487,0. 00005656,-0.00236340,-0.00139561,0.00111795,-0.02186712,-0.00070683,-0 .01285558,0.01894125,-0.03697155,0.01142971,0.00058218,-0.00048039,0.0 0049206,0.00041593,-0.00005124,0.00019444,-0.00048448,-0.00021789,-0.0 0089791,-0.01644294,0.05503232,-0.01464348,0.01212761,-0.00657309,-0.0 0059739,0.00126530,0.00102600,-0.00024910,0.00025797,0.00000650,-0.003 35734,0.00097518,0.00518380,-0.01537528,-0.00547131,-0.00321771,-0.083 05296,0.01167791,-0.09935839,0.00023605,0.00015591,-0.00000593,0.00001 025,0.00001782,-0.00030635,0.00124601,-0.00082337,-0.00122649,0.115411 01,-0.01982921,0.10474642,0.00821860,-0.01099160,0.00816001,-0.0094754 1,-0.00515260,-0.00789424,0.03783301,-0.04203399,0.03215033,-0.2045682 5,-0.15294016,-0.03665115,-0.05740119,-0.02816169,-0.03393580,0.003638 31,0.01902528,-0.00390270,-0.00033080,-0.00018432,0.00016772,-0.000016 68,-0.00008474,0.00023986,-0.00147657,0.00061961,-0.00092245,-0.000549 72,-0.00030568,-0.00022958,0.37894058,0.00304639,-0.00384350,0.0028659 5,-0.00283363,-0.00443831,-0.00085270,-0.00880034,-0.05279137,0.012735 30,-0.20896322,-0.29851906,-0.03580065,-0.02363323,-0.00366766,-0.0157 5863,0.00260311,0.00756128,0.00008923,-0.00004896,-0.00001423,-0.00001 981,-0.00043178,-0.00039362,-0.00012103,0.00050359,0.00051937,0.000459 28,-0.00015265,0.00007047,0.00011033,0.22196705,0.57976977,-0.00195856 ,0.00329540,-0.00216343,0.00174738,0.00333836,0.00349961,-0.00402153,0 .01629355,-0.00119294,-0.05104560,-0.05654888,-0.06875500,-0.01777820, -0.01234999,-0.00246447,-0.00398233,-0.00306165,0.00012045,0.00017307, -0.00006990,-0.00025474,0.00029340,0.00035678,-0.00017347,-0.00100720, -0.00035130,-0.00090303,0.00013405,-0.00037530,0.00011512,0.17757852,- 0.03903280,0.29137018,0.01173121,-0.01643565,0.01138126,-0.05907865,-0 .02603443,-0.03709087,-0.30481865,0.05200564,-0.14025151,0.00940083,0. 06987822,-0.01538759,-0.01157352,-0.00464761,-0.00908198,0.00339449,0. 01714917,-0.00311059,0.00004749,0.00088977,0.00021881,-0.00167077,-0.0 0008138,0.00005680,-0.00001430,-0.00043451,0.00042319,0.00014123,-0.00 006224,0.00053920,-0.04461832,-0.00648789,0.01197643,0.47680822,-0.002 37725,-0.00251497,-0.00027333,-0.02052728,0.00485998,-0.00979663,0.073 58357,-0.08554432,0.03983948,0.02709315,-0.01797865,0.02149106,-0.0010 6903,-0.00266893,0.00108403,0.00083365,0.00058007,0.00041407,-0.000051 97,0.00020912,-0.00042088,-0.00065150,-0.00117110,-0.00041268,0.000639 46,-0.00015592,0.00038661,-0.00011555,0.00004828,-0.00020593,0.0029628 7,-0.00622351,0.00328867,-0.04561018,0.45227301,-0.00135939,0.00049900 ,0.00038180,-0.02219158,-0.00530653,-0.00243887,-0.19734332,0.04867707 ,-0.16752098,-0.02036003,0.00956751,-0.00602422,0.00098046,0.00189323, 0.00243222,-0.00068413,-0.00172043,0.00035617,0.00014183,-0.00007451,- 0.00056807,0.00000826,-0.00020332,-0.00086338,-0.00005685,-0.00006772, -0.00024828,0.00026241,-0.00007353,-0.00019799,0.01030275,0.00020280,- 0.00573688,0.29803480,-0.04516551,0.31114983,-0.00012817,0.00008317,-0 .00028277,0.00013405,0.00034922,0.00001605,-0.00191536,0.00066180,0.00 040538,-0.02312389,-0.01480604,-0.01842853,0.00183512,-0.00232706,-0.0 0348471,-0.00028114,-0.00030156,0.00016701,0.00000938,-0.00000991,-0.0 0000737,0.00000501,-0.00002199,0.00006909,0.00003079,-0.00006987,0.000 07532,-0.00032578,0.00007308,0.00027916,-0.11886898,-0.00129035,-0.093 03936,0.00094066,-0.00028544,-0.00042522,0.14605694,0.00014686,-0.0000 2273,0.00019681,-0.00008114,0.00004619,0.00015556,0.00010432,-0.002294 56,-0.00062066,-0.01974122,0.00007893,-0.01502849,-0.00300551,-0.00117 776,0.00153033,-0.00026870,0.00050536,-0.00036847,-0.00002943,-0.00005 161,-0.00001846,0.00003863,0.00000775,-0.00002886,0.00006917,-0.000019 75,0.00002430,0.00010513,-0.00011770,-0.00020326,-0.00523638,-0.034069 64,-0.00099394,-0.00145018,-0.00207916,0.00035327,0.01153577,0.0446056 7,0.00077182,-0.00137469,0.00112522,-0.00119076,-0.00059634,-0.0008973 2,0.00450716,-0.00344123,0.00168572,-0.00682657,0.00283208,-0.00199071 ,-0.00470672,0.00035644,0.00210390,0.00088956,0.00194375,-0.00028951,- 0.00003912,-0.00003364,0.00002128,0.00001358,-0.00009852,0.00002025,0. 00004996,0.00011786,-0.00004124,0.00008888,-0.00006532,-0.00042333,-0. 10531942,-0.00402653,-0.13022788,-0.00435948,0.00025594,0.00094487,0.1 1743317,0.00586522,0.14960833,0.00020991,-0.00030918,0.00033389,-0.000 44169,-0.00056718,0.00033305,0.00109257,-0.00204938,-0.00408217,0.0026 1965,-0.02171123,0.00726502,-0.00213331,-0.00084636,0.00119538,0.00016 326,0.00054973,-0.00002803,0.00002353,0.00000355,-0.00004116,0.0000124 8,-0.00011352,-0.00015364,-0.00060898,-0.00018881,-0.00046236,0.000086 33,-0.00003934,-0.00014573,-0.03840046,0.01412665,-0.00468328,-0.00041 141,0.00037982,0.00031337,0.00060982,0.01120695,-0.01335362,0.03871502 ,0.00025095,-0.00046972,0.00025584,0.00000230,-0.00038289,-0.00047318, -0.00200392,-0.00145285,0.00270268,-0.00983742,-0.03199747,0.01216041, -0.00100532,-0.00112777,-0.00153550,0.00061961,0.00046862,0.00015652,- 0.00005952,-0.00004405,0.00003227,-0.00009759,-0.00008855,0.00010582,- 0.00045844,0.00026488,-0.00018298,-0.00019441,0.00011139,-0.00000766,0 .01199583,-0.17307465,0.08131424,-0.00108829,0.00023047,-0.00007952,0. 00214538,-0.00110120,0.00730506,-0.00255316,0.21117069,-0.00033716,0.0 0061650,-0.00049490,0.00065090,0.00016651,-0.00013172,-0.00379931,0.00 189022,0.00297938,-0.00174918,0.00062151,0.00438166,0.00224696,-0.0007 9664,-0.00059822,-0.00048707,-0.00090281,-0.00008451,-0.00001248,0.000 03889,0.00003597,-0.00007056,0.00006656,0.00012481,-0.00037460,-0.0001 7776,0.00017924,-0.00004591,0.00000254,0.00022180,-0.00178953,0.085123 08,-0.08855131,0.00174311,-0.00009364,-0.00060353,-0.00898242,0.016151 48,-0.00840321,0.01397866,-0.10147061,0.08914363,-0.00008662,0.0005269 1,-0.00020491,-0.00167672,0.00078134,0.00104739,-0.01350848,0.02775399 ,-0.01552605,-0.00126051,-0.00190898,-0.00400611,0.00025808,0.00063103 ,0.00009397,-0.00020418,-0.00036626,0.00013246,0.00005645,-0.00012838, -0.00014790,-0.00064904,-0.00053075,-0.00047216,-0.00004556,0.00002931 ,-0.00018683,0.00000504,-0.00000616,-0.00002851,0.00132924,-0.00011322 ,-0.00018988,-0.04175401,0.03511084,-0.01077094,0.00009733,0.00000697, 0.00012766,-0.00013563,0.00017303,0.00006868,0.05425156,0.00004370,-0. 00065510,0.00023504,-0.00032247,-0.00030213,-0.00060655,0.01571863,-0. 01092309,0.01083431,0.00096073,0.00102148,0.00059514,-0.00031871,-0.00 015367,-0.00015985,0.00007053,0.00029769,-0.00005742,0.00005233,0.0001 6637,0.00002809,-0.00038793,0.00035326,-0.00021360,0.00002542,-0.00005 005,0.00002864,0.00004782,-0.00002809,0.00004287,-0.00079926,-0.000040 97,0.00032450,0.03724464,-0.20102727,0.05233519,-0.00018774,0.00004673 ,-0.00031279,0.00004573,-0.00023809,0.00020543,-0.04900578,0.23523084, 0.00006478,0.00005141,-0.00002079,0.00054086,-0.00024339,-0.00255283,- 0.01160522,0.01590269,-0.00408845,-0.00278737,0.00256754,0.00354088,-0 .00002873,-0.00006498,-0.00020982,0.00013879,0.00000341,-0.00010841,-0 .00015719,0.00000807,0.00021423,-0.00053150,-0.00020989,0.00023117,-0. 00011653,0.00007326,0.00012945,-0.00006059,0.00001534,0.00001140,-0.00 129797,-0.00006947,0.00028784,-0.01329140,0.05206833,-0.05186375,-0.00 006227,0.00010364,-0.00003419,0.00023310,-0.00016589,-0.00018929,0.026 31155,-0.06753982,0.05426467,-0.00118536,0.00080664,-0.00094595,0.0012 6944,0.00106709,-0.00298027,-0.02998297,-0.01403007,-0.02396982,-0.003 22745,-0.00308577,0.00072701,0.00098687,0.00021470,0.00077620,-0.00019 656,-0.00133403,0.00015302,-0.00029258,-0.00001092,0.00015872,0.000097 07,0.00007070,-0.00002258,-0.00000713,0.00007112,0.00001929,-0.0000273 9,0.00001799,-0.00005761,0.00314850,0.00121154,-0.00183028,-0.07671645 ,-0.06683994,-0.04874577,0.00036376,0.00047457,0.00045364,0.00010213,0 .00015922,-0.00030356,0.00487896,-0.00110681,-0.00142807,0.10408900,-0 .00023949,0.00096541,-0.00048161,0.00156822,0.00027871,0.00060944,-0.0 0556224,0.00567427,-0.00294562,-0.00095271,-0.00168560,0.00005934,0.00 081546,0.00011001,0.00035117,-0.00036375,-0.00075264,-0.00001234,-0.00 008621,-0.00010945,0.00002067,0.00002022,-0.00005131,0.00001740,-0.000 04297,0.00007601,-0.00002623,0.00000833,0.00000679,0.00001772,0.002577 75,-0.00067153,0.00088795,-0.06874417,-0.12554709,-0.06433024,-0.00028 027,0.00049752,-0.00033688,-0.00019520,0.00022677,-0.00019080,-0.01022 578,-0.02242033,-0.00740930,0.08065694,0.14182990,0.00082289,-0.001195 92,0.00100230,-0.00454166,0.00030283,0.00261834,-0.01256671,-0.0125790 5,-0.00475299,0.00235040,0.00387317,-0.00203284,-0.00116845,-0.0004962 4,-0.00062543,0.00029806,0.00146692,-0.00006576,0.00024375,-0.00010381 ,-0.00040037,0.00000346,-0.00001565,0.00003725,0.00005410,0.00000815,- 0.00000652,-0.00004172,0.00001150,-0.00000892,-0.00463786,0.00042945,0 .00049947,-0.06121873,-0.06647959,-0.07845870,0.00030370,0.00036917,0. 00001299,-0.00010904,0.00008831,0.00020510,-0.00017573,0.00087761,0.00 638736,0.06967377,0.07710855,0.09517307,-0.00149782,0.00108876,-0.0011 6310,0.00243421,0.00131236,0.00091043,-0.02468017,0.00596116,-0.001452 19,-0.00391223,-0.00564250,0.00082470,0.00119599,0.00009953,0.00103176 ,0.00014614,-0.00196263,0.00027995,0.00002615,0.00012998,0.00015478,-0 .00040447,0.00005720,0.00024116,-0.00002318,0.00004939,0.00021192,-0.0 0012634,0.00001035,0.00006621,0.00553388,0.00653098,-0.00139684,-0.003 10521,-0.00188436,0.00088090,-0.00117869,0.00171740,0.00082745,-0.0005 2707,0.00022548,0.00113745,0.00024072,-0.00284549,0.00239113,0.0003099 2,0.00225202,0.00650873,0.09083528,-0.00375977,0.00610980,-0.00422564, 0.00682733,0.00211953,0.00368476,-0.01927247,0.01269273,-0.01124773,-0 .01523613,-0.02283083,-0.00050608,0.00782606,0.00185128,0.00532744,-0. 00306732,-0.00798068,0.00031660,-0.00014680,-0.00000654,0.00000568,-0. 00071048,0.00066606,0.00020770,0.00003333,0.00016272,-0.00029170,0.000 41346,-0.00005906,0.00027706,0.03402963,-0.00568298,-0.01143923,0.0254 0109,-0.01141445,-0.01196027,0.00097490,-0.00098661,0.00160462,0.00114 119,-0.00004066,-0.00224430,-0.00383119,0.00054197,0.00630862,-0.00052 381,0.00129877,-0.00137091,-0.02358971,0.70730880,0.00410284,-0.006076 27,0.00458785,-0.00861465,-0.00536370,-0.00676443,0.03994875,-0.010067 63,0.01883609,0.00975536,0.01925473,-0.00062857,-0.00435124,-0.0016982 3,-0.00314360,0.00096937,0.00641357,-0.00185991,0.00026929,0.00074325, 0.00033262,-0.00026462,0.00060597,0.00031664,-0.00012874,-0.00041008,0 .00045438,0.00026959,-0.00011138,0.00058515,-0.01972254,-0.00122556,0. 00774016,-0.04157417,-0.00013860,0.00944078,0.00119031,-0.00244992,-0. 00233168,-0.00006591,-0.00112663,0.00119444,0.00330736,0.00423020,-0.0 0607778,0.00777749,-0.00350942,-0.01980250,0.03479758,0.20669856,0.193 54566,-0.00479957,0.00712579,-0.00510824,0.00706863,0.00353980,0.00484 030,-0.02395462,0.01318425,-0.01434398,-0.03528546,-0.03549499,0.00316 905,0.00981352,0.00338842,0.00760819,-0.00313817,-0.01007121,0.0008154 2,0.00007466,0.00001106,-0.00007910,-0.00000371,0.00023056,-0.00013686 ,0.00002450,-0.00023475,-0.00019421,0.00044105,-0.00009046,0.00010168, 0.03576921,0.00344449,-0.01078693,0.03343330,-0.00377476,-0.00868488,- 0.00442836,0.00431630,0.01029232,-0.00104262,0.00152797,-0.00149387,-0 .00148242,0.00080602,0.00163530,-0.00287501,-0.00096683,0.00293749,-0. 03910687,0.06499996,0.01432852,0.02849977,0.00546606,-0.00877870,0.006 07715,-0.00932032,-0.00434113,-0.00596517,0.02729680,-0.01794977,0.020 53518,0.02596903,0.03864434,0.00204495,-0.01158944,-0.00316641,-0.0079 6820,0.00350887,0.01152126,-0.00111530,0.00019984,0.00028700,0.0001140 9,0.00011689,-0.00012981,-0.00002615,-0.00000447,-0.00026045,0.0002261 4,-0.00023334,0.00000378,-0.00008109,-0.05014278,-0.00414393,0.0160967 0,-0.04118758,-0.00340856,0.02183346,0.00355670,-0.00409490,-0.0104352 5,0.00124087,-0.00284210,0.00097907,0.00071411,-0.00025948,-0.00140464 ,0.00216700,-0.00022305,-0.00385256,0.07331745,-0.37772748,-0.00305209 ,-0.04268491,0.39771918,0.00187338,-0.00223827,0.00173825,-0.00192535, -0.00107736,-0.00120067,0.00854047,-0.00617364,0.00468258,0.01334378,0 .01584184,0.00115255,-0.00445222,-0.00130979,-0.00283864,0.00119027,0. 00384432,-0.00012798,-0.00014389,-0.00021828,-0.00004988,0.00005328,-0 .00016027,-0.00000840,0.00016619,0.00029423,-0.00021222,-0.00016706,0. 00006512,-0.00023346,-0.01264780,-0.00489330,-0.00286851,-0.00772806,0 .00705830,-0.00022549,0.00444561,-0.00521665,-0.01104719,-0.00048089,0 .00048511,0.00082338,0.00074515,-0.00030089,-0.00068498,0.00051982,-0. 00013524,-0.00063440,-0.00322469,0.05513508,-0.02389861,0.00043230,-0. 04217006,0.03768249,-0.00026139,0.00070807,-0.00055060,0.00027957,0.00 083094,0.00160020,-0.00335559,0.00021007,-0.00149928,-0.00116754,-0.00 087577,0.00003519,0.00031058,0.00031529,0.00016067,-0.00016377,-0.0003 9193,0.00035165,0.00002848,-0.00018729,-0.00016101,0.00038623,-0.00023 069,-0.00032954,0.00004636,-0.00000207,-0.00008910,0.00001120,0.000008 79,-0.00015240,0.00129937,-0.00067812,-0.00018299,0.00786859,0.0025837 5,-0.00030454,0.00016684,0.00009115,0.00034058,0.00006690,0.00019810,- 0.00038077,-0.00031433,-0.00004172,0.00005111,-0.00073522,-0.00023992, 0.00126462,-0.02615947,-0.07150978,-0.04198916,0.00098923,0.01161354,- 0.00053920,0.02070228,-0.00046578,0.00059939,-0.00046257,0.00087640,0. 00152393,0.00126104,-0.00521283,0.00069543,-0.00486606,-0.00018299,-0. 00237729,-0.00004979,-0.00012574,0.00034789,-0.00000447,0.00060821,-0. 00038334,0.00052427,-0.00010287,-0.00036041,-0.00012468,0.00043913,-0. 00070620,-0.00012398,-0.00005453,0.00012743,-0.00001894,-0.00032718,0. 00007379,-0.00030332,0.00285468,-0.00034553,-0.00097250,0.00969480,0.0 0153294,-0.00637959,0.00020058,0.00022708,0.00043984,-0.00012135,0.000 38757,0.00001492,0.00038854,-0.00155991,0.00000532,0.00001443,0.000496 59,0.00155789,-0.05682874,-0.30602059,-0.20271929,-0.00925550,-0.02085 353,-0.01882955,0.05759773,0.32659661,-0.00035391,0.00074639,-0.000454 41,0.00153577,0.00097408,0.00120706,-0.00450192,-0.00005931,-0.0042363 8,0.00036622,-0.00121935,0.00012291,-0.00021956,0.00006954,-0.00006248 ,0.00030402,-0.00031872,0.00057883,-0.00016049,-0.00037583,-0.00016239 ,-0.00002063,-0.00027922,-0.00006635,0.00001549,0.00020800,-0.00017686 ,-0.00023689,0.00006401,-0.00034397,0.00035011,-0.00021566,-0.00034116 ,0.00871844,-0.00289916,-0.00995460,0.00032878,0.00017797,0.00016290,- 0.00004644,0.00043584,-0.00023265,-0.00012531,-0.00054602,0.00076281,0 .00002557,0.00030503,0.00085188,-0.04302393,-0.23627877,-0.17252339,-0 .00533164,0.00816599,-0.00204995,0.04237314,0.23104715,0.18691320||0.0 0000065,-0.00000112,0.00000167,-0.00000168,-0.00000147,-0.00000034,0.0 0000908,-0.00000187,0.00000399,0.00001350,0.00001122,-0.00000119,-0.00 000331,-0.00000133,-0.00000183,0.00000113,0.00000233,-0.00000037,-0.00 000024,0.00000019,0.00000066,0.00000019,-0.00000024,-0.00000042,-0.000 00041,0.00000039,0.00000049,0.00000028,-0.00000003,-0.00000058,-0.0000 0810,-0.00000578,0.00000342,-0.00000941,0.00000121,-0.00000205,0.00000 144,0.00000092,-0.00000488,-0.00000112,-0.00000029,0.00000054,0.000000 10,-0.00000051,-0.00000138,-0.00000071,-0.00000132,0.00000322,0.000000 93,0.00000644,-0.00000360,-0.00000411,-0.00000894,0.00000160,0.0000017 8,0.00000021,0.00000105|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 23:05:22 2016.