Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11184. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- DA_endoTS --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.78491 0.10286 0.7875 C 1.97313 1.14829 0.51647 C 0.79425 1.00886 -0.34056 C 0.49996 -0.32151 -0.89115 C 1.41227 -1.41292 -0.54134 C 2.4936 -1.21183 0.24397 H -0.86064 2.07311 -1.2426 H 3.66674 0.20637 1.41627 H 2.16987 2.141 0.92246 C -0.06067 2.05157 -0.51191 C -0.63936 -0.57392 -1.5981 H 1.1799 -2.39741 -0.94678 H 3.17553 -2.02371 0.49674 H -1.21921 0.19892 -2.08737 O -1.78274 1.13116 0.47833 H 0.04442 2.98469 0.02712 H -0.88742 -1.56707 -1.94873 O -1.89117 -1.40193 1.11539 S -2.08915 -0.26239 0.28899 Add virtual bond connecting atoms O15 and H7 Dist= 4.10D+00. Add virtual bond connecting atoms O15 and C10 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4521 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4641 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4696 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3592 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4649 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3644 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3514 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1677 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.1893 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4393 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4215 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3265 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9594 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7132 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8381 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4228 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.7381 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8239 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4755 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4185 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4063 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.9262 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3948 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7498 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8358 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4142 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8452 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5193 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6351 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.3719 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 96.6155 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.5018 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 112.9673 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 102.3266 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.3092 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 121.9469 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 112.6964 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 114.0054 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 120.9957 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 132.0679 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.958 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4397 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.3992 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1365 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6361 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7942 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0216 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9026 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.8872 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4773 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.4928 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0636 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9566 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.9883 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0319 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 170.1394 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -114.1441 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -4.953 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -16.0954 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.6211 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 168.8122 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.7291 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.426 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.8455 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.3096 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 21.5004 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -175.971 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -164.6548 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -2.1262 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7206 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.5163 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4416 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3216 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -40.0742 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,19) -165.457 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,18) 134.8239 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,18) 103.2058 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 2.784906 0.102863 0.787500 2 6 0 1.973127 1.148292 0.516469 3 6 0 0.794249 1.008863 -0.340559 4 6 0 0.499958 -0.321509 -0.891146 5 6 0 1.412270 -1.412923 -0.541338 6 6 0 2.493599 -1.211833 0.243969 7 1 0 -0.860644 2.073107 -1.242601 8 1 0 3.666740 0.206373 1.416273 9 1 0 2.169866 2.141001 0.922464 10 6 0 -0.060669 2.051573 -0.511909 11 6 0 -0.639364 -0.573920 -1.598095 12 1 0 1.179902 -2.397405 -0.946782 13 1 0 3.175529 -2.023714 0.496742 14 1 0 -1.219208 0.198917 -2.087368 15 8 0 -1.782740 1.131164 0.478327 16 1 0 0.044419 2.984692 0.027117 17 1 0 -0.887416 -1.567070 -1.948727 18 8 0 -1.891170 -1.401932 1.115394 19 16 0 -2.089148 -0.262387 0.288986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351061 0.000000 3 C 2.460908 1.464135 0.000000 4 C 2.866868 2.512354 1.469572 0.000000 5 C 2.438759 2.827249 2.507451 1.464877 0.000000 6 C 1.452140 2.432147 2.856738 2.460847 1.351450 7 H 4.614456 3.461195 2.164478 2.776499 4.220227 8 H 1.087980 2.136629 3.461453 3.953650 3.396615 9 H 2.133189 1.090417 2.183869 3.484498 3.917530 10 C 3.685544 2.451490 1.359224 2.467720 3.764724 11 C 4.227851 3.776573 2.478275 1.364384 2.455578 12 H 3.440220 3.916922 3.481221 2.185123 1.089764 13 H 2.181618 3.392312 3.945642 3.461563 2.135359 14 H 4.930215 4.227562 2.785922 2.158083 3.451509 15 O 4.692162 3.756100 2.706733 3.032561 4.209535 16 H 4.048875 2.707719 2.145071 3.461457 4.640385 17 H 4.874583 4.651138 3.471258 2.143527 2.700567 18 O 4.923171 4.668527 3.891427 3.303182 3.695619 19 S 4.913077 4.306256 3.213469 2.845993 3.777976 6 7 8 9 10 6 C 0.000000 7 H 4.924598 0.000000 8 H 2.182170 5.572388 0.000000 9 H 3.436081 3.725065 2.495449 0.000000 10 C 4.212535 1.083667 4.584346 2.653434 0.000000 11 C 3.689931 2.679943 5.313925 4.649278 2.899638 12 H 2.132901 4.923090 4.306745 5.007119 4.639131 13 H 1.089988 6.008323 2.461730 4.305514 5.300785 14 H 4.605462 2.086813 6.012324 4.931187 2.693811 15 O 4.881765 2.167743 5.606408 4.103672 2.189349 16 H 4.863777 1.806187 4.771794 2.455807 1.082730 17 H 4.045414 3.708129 5.933689 5.598259 3.980268 18 O 4.474563 4.324121 5.793750 5.392737 4.233857 19 S 4.680283 3.051149 5.883941 4.931204 3.179712 11 12 13 14 15 11 C 0.000000 12 H 2.656884 0.000000 13 H 4.587336 2.491171 0.000000 14 H 1.082998 3.714506 5.561603 0.000000 15 O 2.919957 4.822757 5.876906 2.787372 0.000000 16 H 3.971472 5.586123 5.925245 3.718648 2.641527 17 H 1.082044 2.442776 4.764070 1.802226 3.738003 18 O 3.100910 3.830799 5.142060 3.643067 2.614228 19 S 2.400000 4.095377 5.555381 2.572286 1.439347 16 17 18 19 16 H 0.000000 17 H 5.048843 0.000000 18 O 4.916637 3.228565 0.000000 19 S 3.894124 2.855471 1.421516 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 -2.784906 0.102863 -0.787500 2 6 0 -1.973127 1.148292 -0.516469 3 6 0 -0.794249 1.008863 0.340559 4 6 0 -0.499958 -0.321509 0.891146 5 6 0 -1.412270 -1.412923 0.541338 6 6 0 -2.493599 -1.211833 -0.243969 7 1 0 0.860644 2.073107 1.242601 8 1 0 -3.666740 0.206373 -1.416273 9 1 0 -2.169866 2.141001 -0.922464 10 6 0 0.060669 2.051573 0.511909 11 6 0 0.639364 -0.573920 1.598095 12 1 0 -1.179902 -2.397405 0.946782 13 1 0 -3.175529 -2.023714 -0.496742 14 1 0 1.219208 0.198917 2.087368 15 8 0 1.782740 1.131164 -0.478327 16 1 0 -0.044419 2.984692 -0.027117 17 1 0 0.887416 -1.567070 1.948727 18 8 0 1.891170 -1.401932 -1.115394 19 16 0 2.089148 -0.262387 -0.288986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6351903 0.7977010 0.6788537 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.262709724657 0.194383069135 -1.488159157854 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 -3.728669662379 2.169957514719 -0.975984794332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.500913107878 1.906474808715 0.643563413883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.944783805939 -0.607563946371 1.684022056210 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 -2.668803708695 -2.670037441266 1.022980737117 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 -4.712219364421 -2.290032338887 -0.461034423121 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 1.626381514496 3.917604393543 2.348175754243 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 -6.929134472210 0.389988681757 -2.676367927607 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 -4.100452423809 4.045905667891 -1.743204155653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.114647849860 3.876911085979 0.967367986753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.208222733885 -1.084551687602 3.019962056127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.229691894310 -4.530438819992 1.789158859339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.000880362019 -3.824265034512 -0.938706166909 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 2.303969146798 0.375898547907 3.944554030343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.368890357987 2.137590027381 -0.903906860172 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 H16 Shell 16 S 6 bf 43 - 43 -0.083939625861 5.640250452593 -0.051243531752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.676973012342 -2.961333213526 3.682560509553 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 O18 Shell 18 SP 6 bf 45 - 48 3.573793188480 -2.649267688380 -2.107789018471 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 S19 Shell 19 SPD 6 bf 49 - 57 3.947917467136 -0.495839735887 -0.546104224445 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 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 339.8532437986 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=1902639. 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) = -0.606281177880E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.26D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.14D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.14D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.27D-09 Max=3.04D-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 -- -1.17169 -1.09773 -1.08780 -1.01590 -0.99019 Alpha occ. eigenvalues -- -0.90316 -0.84372 -0.77135 -0.74309 -0.71446 Alpha occ. eigenvalues -- -0.63224 -0.61023 -0.59187 -0.56183 -0.54162 Alpha occ. eigenvalues -- -0.53561 -0.52711 -0.51968 -0.50893 -0.49487 Alpha occ. eigenvalues -- -0.48039 -0.45253 -0.43879 -0.43242 -0.42602 Alpha occ. eigenvalues -- -0.40059 -0.38250 -0.34321 -0.31318 Alpha virt. eigenvalues -- -0.03405 -0.00837 0.02187 0.03393 0.04329 Alpha virt. eigenvalues -- 0.09353 0.10612 0.14019 0.14296 0.15688 Alpha virt. eigenvalues -- 0.16879 0.18396 0.19029 0.19548 0.20785 Alpha virt. eigenvalues -- 0.21002 0.21450 0.21656 0.21757 0.22416 Alpha virt. eigenvalues -- 0.22479 0.22654 0.23362 0.29021 0.29960 Alpha virt. eigenvalues -- 0.30507 0.31111 0.34143 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17169 -1.09773 -1.08780 -1.01590 -0.99019 1 1 C 1S 0.01098 -0.22384 -0.22944 0.37190 0.16758 2 1PX 0.00647 -0.07525 -0.06955 0.04107 0.04566 3 1PY -0.00009 -0.00067 0.00357 -0.04336 0.13731 4 1PZ 0.00375 -0.05065 -0.04844 0.03997 -0.00553 5 2 C 1S 0.01756 -0.25175 -0.23052 0.15446 0.37850 6 1PX 0.00838 -0.03076 -0.00945 -0.12823 0.03506 7 1PY -0.00563 0.07187 0.07409 -0.11408 0.01617 8 1PZ 0.00527 -0.03930 -0.02766 -0.05457 0.01929 9 3 C 1S 0.05431 -0.32793 -0.22509 -0.27310 0.30543 10 1PX 0.02027 -0.00078 0.04100 -0.16410 -0.03566 11 1PY -0.01403 0.04624 0.04938 -0.04674 0.18911 12 1PZ 0.00438 0.00151 0.01195 -0.08604 -0.08631 13 4 C 1S 0.07989 -0.32511 -0.23981 -0.28297 -0.30094 14 1PX 0.03033 0.02227 0.04817 -0.15165 -0.04118 15 1PY 0.00545 -0.03192 -0.00046 -0.08076 0.18699 16 1PZ -0.00715 0.03364 0.03492 -0.06699 -0.06460 17 5 C 1S 0.02913 -0.24843 -0.23965 0.14497 -0.36920 18 1PX 0.01212 0.00527 0.01840 -0.15561 -0.03408 19 1PY 0.01264 -0.08592 -0.07264 -0.01105 -0.01878 20 1PZ 0.00081 0.02594 0.03145 -0.10007 -0.01764 21 6 C 1S 0.01300 -0.22615 -0.23498 0.37452 -0.16810 22 1PX 0.00736 -0.06090 -0.05696 0.01298 -0.08861 23 1PY 0.00423 -0.06010 -0.05783 0.06793 0.07488 24 1PZ 0.00301 -0.02561 -0.02364 -0.00792 -0.07977 25 7 H 1S 0.02261 -0.07900 -0.01380 -0.14717 0.09812 26 8 H 1S 0.00209 -0.06343 -0.06781 0.14078 0.06690 27 9 H 1S 0.00490 -0.07907 -0.07069 0.03872 0.17584 28 10 C 1S 0.03527 -0.18577 -0.07837 -0.32824 0.32223 29 1PX 0.00144 0.03906 0.05045 0.03838 -0.09090 30 1PY -0.02407 0.07947 0.03640 0.08887 -0.04028 31 1PZ -0.00046 0.00865 0.00517 -0.01411 -0.04070 32 11 C 1S 0.08224 -0.16802 -0.09239 -0.32354 -0.30095 33 1PX 0.00239 0.06890 0.05824 0.07327 0.09255 34 1PY 0.01237 -0.03468 0.00125 -0.05299 0.03203 35 1PZ -0.03920 0.04724 0.03101 0.04901 0.04453 36 12 H 1S 0.01078 -0.07580 -0.07433 0.03454 -0.16857 37 13 H 1S 0.00263 -0.06463 -0.07018 0.14316 -0.06807 38 14 H 1S 0.03961 -0.07125 -0.02032 -0.14509 -0.09107 39 15 O 1S 0.41007 -0.33954 0.50569 0.12458 0.02458 40 1PX 0.03216 -0.00401 0.04758 0.05087 -0.01861 41 1PY -0.24204 0.08732 -0.15609 -0.05191 0.01260 42 1PZ 0.01090 -0.04265 0.03030 -0.02758 0.00227 43 16 H 1S 0.00840 -0.06143 -0.02673 -0.11231 0.14775 44 17 H 1S 0.02932 -0.05079 -0.03640 -0.11096 -0.13793 45 18 O 1S 0.46880 0.40431 -0.39355 -0.01451 0.04924 46 1PX 0.02108 0.02916 -0.02014 0.00857 0.00757 47 1PY 0.22993 0.09985 -0.07591 0.00901 0.01178 48 1PZ 0.13732 0.08130 -0.08100 -0.01179 -0.00223 49 19 S 1S 0.62866 0.03073 0.05701 0.02926 -0.00576 50 1PX -0.11071 0.03276 -0.01044 0.03334 0.01608 51 1PY 0.01461 -0.29025 0.36153 0.06424 -0.00088 52 1PZ -0.18741 -0.11084 0.06005 -0.05273 -0.03994 53 1D 0 -0.03089 0.01630 -0.02717 -0.00905 -0.00124 54 1D+1 0.00937 0.00648 -0.00246 0.00450 0.00354 55 1D-1 0.04586 0.04463 -0.04644 -0.00549 0.00626 56 1D+2 -0.08783 -0.00083 -0.02184 -0.01669 -0.00461 57 1D-2 -0.00854 0.02189 -0.02755 -0.00388 -0.00164 6 7 8 9 10 O O O O O Eigenvalues -- -0.90316 -0.84372 -0.77135 -0.74309 -0.71446 1 1 C 1S -0.27502 0.29550 0.10831 0.15587 -0.19439 2 1PX -0.02697 -0.11835 -0.05782 -0.05353 0.07705 3 1PY -0.20419 -0.16445 -0.22624 0.05926 -0.08887 4 1PZ 0.03517 -0.03817 0.02209 -0.05175 0.07754 5 2 C 1S -0.29845 -0.18163 -0.28405 -0.06933 0.11078 6 1PX 0.14355 -0.13780 0.05647 -0.14079 0.18722 7 1PY 0.07590 -0.04649 -0.17326 -0.07224 0.09541 8 1PZ 0.07451 -0.08566 0.08744 -0.07826 0.10524 9 3 C 1S 0.12190 -0.19088 0.21578 -0.13836 0.16524 10 1PX 0.13153 0.17574 0.10216 0.08167 -0.12626 11 1PY 0.14310 0.15110 -0.25819 -0.04672 0.02955 12 1PZ 0.03982 0.06789 0.14718 0.06367 -0.09052 13 4 C 1S -0.13377 -0.18457 0.21239 0.14654 -0.13864 14 1PX -0.14986 0.21790 -0.02313 -0.04469 0.08920 15 1PY 0.01907 0.01205 0.30039 -0.09923 0.13868 16 1PZ -0.09404 0.13121 -0.08674 0.02710 0.05144 17 5 C 1S 0.28324 -0.20085 -0.29275 0.05386 -0.12758 18 1PX -0.15840 -0.12369 -0.01816 0.14305 -0.18859 19 1PY -0.05631 -0.07767 0.19215 0.06087 -0.06761 20 1PZ -0.08993 -0.06818 -0.06001 0.08916 -0.10526 21 6 C 1S 0.29625 0.28135 0.09809 -0.13793 0.19522 22 1PX 0.09079 -0.16997 -0.13996 0.00180 -0.04294 23 1PY -0.14259 0.04312 0.14436 0.09924 -0.13044 24 1PZ 0.10006 -0.12793 -0.13162 -0.02269 0.00722 25 7 H 1S 0.14888 0.19477 -0.06956 0.12479 -0.16770 26 8 H 1S -0.13306 0.19186 0.05720 0.11788 -0.15946 27 9 H 1S -0.12427 -0.07110 -0.24991 -0.03794 0.05915 28 10 C 1S 0.36109 0.27989 -0.15323 0.12397 -0.21543 29 1PX -0.02162 0.08965 -0.01858 0.13160 -0.11252 30 1PY -0.00969 0.05661 -0.17500 0.07595 -0.12169 31 1PZ -0.00493 0.04823 0.05030 0.02500 -0.06487 32 11 C 1S -0.33496 0.30898 -0.16812 -0.08750 0.23850 33 1PX 0.02898 0.09694 -0.08476 -0.15527 0.11805 34 1PY 0.00425 0.02822 0.14183 -0.02024 0.01251 35 1PZ 0.01227 0.05975 -0.08658 -0.02832 0.13509 36 12 H 1S 0.11689 -0.07710 -0.25173 0.02972 -0.06862 37 13 H 1S 0.14693 0.18659 0.05116 -0.10420 0.16452 38 14 H 1S -0.13578 0.20764 -0.07684 -0.10401 0.18186 39 15 O 1S 0.04864 -0.04457 -0.02198 0.43026 0.28518 40 1PX -0.02809 -0.04416 0.00183 -0.07283 -0.01770 41 1PY 0.02971 0.02897 -0.02460 0.25374 0.14839 42 1PZ 0.00580 0.05220 -0.01057 -0.03106 -0.04182 43 16 H 1S 0.16286 0.13760 -0.17537 0.08580 -0.14023 44 17 H 1S -0.14967 0.15152 -0.18309 -0.05886 0.14978 45 18 O 1S 0.05428 -0.01429 0.00313 0.41456 0.30051 46 1PX 0.00607 -0.00796 -0.00049 -0.02847 -0.02872 47 1PY 0.00462 -0.00559 0.00522 -0.16121 -0.15227 48 1PZ -0.01078 0.02023 -0.01122 -0.13994 -0.10302 49 19 S 1S -0.03395 0.02958 -0.01076 -0.42723 -0.29475 50 1PX 0.01595 -0.02782 -0.00529 -0.01725 -0.01966 51 1PY 0.00322 -0.02791 0.01193 0.00028 0.00249 52 1PZ -0.04701 0.07026 -0.02509 -0.08205 -0.00330 53 1D 0 -0.00196 0.00570 -0.00161 -0.00308 0.00030 54 1D+1 0.00416 -0.00459 0.00101 0.00395 -0.00092 55 1D-1 0.00661 0.00455 0.00028 0.01112 -0.00127 56 1D+2 -0.00401 0.00891 0.00041 -0.00971 -0.00722 57 1D-2 -0.00223 0.00038 -0.00192 -0.00105 0.00059 11 12 13 14 15 O O O O O Eigenvalues -- -0.63224 -0.61023 -0.59187 -0.56183 -0.54162 1 1 C 1S -0.03430 -0.03154 -0.19032 -0.00886 -0.01818 2 1PX 0.30094 0.00388 0.14478 -0.03752 -0.07723 3 1PY 0.02158 0.30578 -0.02926 0.05693 0.02031 4 1PZ 0.20101 -0.07888 0.10016 0.04722 -0.04068 5 2 C 1S -0.00683 0.08327 0.17322 0.00275 0.01998 6 1PX -0.00682 -0.23666 -0.01233 -0.09637 0.03881 7 1PY -0.27596 0.02570 0.19773 0.03231 0.01266 8 1PZ 0.07250 -0.16694 -0.06928 0.04639 0.04216 9 3 C 1S -0.09229 -0.02702 -0.21432 -0.00527 0.05835 10 1PX -0.10030 0.17795 -0.11332 -0.08583 -0.07056 11 1PY -0.15522 -0.16226 -0.13313 0.01294 -0.12048 12 1PZ -0.01994 0.16767 -0.05307 0.20577 0.01279 13 4 C 1S -0.10305 -0.02187 0.20125 0.04746 0.01965 14 1PX -0.14797 0.08453 0.15364 -0.10237 -0.10244 15 1PY 0.05052 0.27498 -0.02732 0.09218 0.06522 16 1PZ -0.10467 -0.01755 0.07626 0.19477 -0.03600 17 5 C 1S 0.00009 0.07714 -0.18113 0.00108 -0.00981 18 1PX -0.11534 -0.18890 -0.06014 -0.09599 0.04991 19 1PY 0.21813 -0.20863 0.19036 0.03363 -0.04559 20 1PZ -0.13113 -0.07540 -0.10144 0.06656 0.07289 21 6 C 1S -0.04057 -0.02541 0.18581 0.00607 -0.01568 22 1PX 0.25838 0.12241 -0.09639 -0.01762 -0.11769 23 1PY 0.23504 -0.25051 -0.12133 -0.01608 -0.10330 24 1PZ 0.11634 0.14723 -0.03996 0.08805 -0.03249 25 7 H 1S 0.19623 0.16003 0.10913 0.06055 0.08713 26 8 H 1S -0.25006 0.02975 -0.21753 0.00088 0.05422 27 9 H 1S -0.18300 0.11852 0.23677 0.02296 0.00124 28 10 C 1S 0.06865 -0.05393 0.02442 0.04470 -0.02938 29 1PX 0.21952 0.17946 0.19287 -0.07107 0.12836 30 1PY 0.15035 -0.20070 0.30514 0.10266 -0.01070 31 1PZ 0.09317 0.20368 -0.00523 0.16572 0.05681 32 11 C 1S 0.06821 -0.06092 -0.02618 0.04479 -0.01606 33 1PX 0.25335 0.06016 -0.26350 -0.09345 0.06297 34 1PY 0.03683 0.32974 0.11532 0.12378 -0.06457 35 1PZ 0.15143 -0.03471 -0.21252 0.20713 0.07240 36 12 H 1S -0.17156 0.10814 -0.24669 -0.01950 0.05291 37 13 H 1S -0.26019 0.03643 0.20438 0.00496 0.10695 38 14 H 1S 0.19381 0.14278 -0.11487 0.11015 0.01003 39 15 O 1S 0.01325 -0.02319 0.00038 -0.07813 0.28921 40 1PX -0.02699 -0.08544 -0.02736 0.46753 0.03558 41 1PY 0.05573 0.00031 0.03309 -0.07878 0.50183 42 1PZ 0.09243 0.13082 0.00918 -0.16665 -0.00720 43 16 H 1S 0.07202 -0.21396 0.18745 0.03192 -0.04630 44 17 H 1S 0.07841 -0.21743 -0.17601 -0.02527 0.06452 45 18 O 1S 0.00907 0.04706 -0.04040 0.06416 -0.26290 46 1PX -0.00035 -0.04657 -0.01265 0.34823 0.28510 47 1PY -0.02261 -0.04821 0.04535 0.02010 0.23030 48 1PZ 0.03901 0.01169 0.02334 -0.25511 0.38439 49 19 S 1S 0.02673 -0.00215 0.01512 -0.00290 0.06766 50 1PX -0.00340 -0.07110 -0.02897 0.43620 0.21468 51 1PY -0.02878 -0.00013 -0.01933 0.16072 -0.32074 52 1PZ 0.08532 0.09050 -0.01380 -0.22055 0.02325 53 1D 0 0.00098 -0.00365 0.00137 0.01639 0.00895 54 1D+1 -0.00315 -0.00211 0.00044 -0.01942 -0.01458 55 1D-1 0.01209 0.01499 0.00719 -0.01505 0.06218 56 1D+2 0.00023 0.00427 0.00664 -0.02803 -0.01371 57 1D-2 0.00081 -0.00674 0.00298 0.00130 0.02432 16 17 18 19 20 O O O O O Eigenvalues -- -0.53561 -0.52711 -0.51968 -0.50893 -0.49487 1 1 C 1S -0.03349 -0.03165 0.02832 0.06043 0.02240 2 1PX -0.19247 -0.23893 0.18809 -0.07478 -0.02776 3 1PY -0.10811 -0.07481 -0.01785 -0.02396 -0.27653 4 1PZ -0.09009 -0.14987 0.10140 -0.09762 0.23547 5 2 C 1S 0.01577 -0.06362 -0.00358 -0.07058 0.04818 6 1PX 0.12737 -0.06990 -0.08449 0.10802 0.04575 7 1PY 0.17312 0.40824 -0.04950 -0.07749 0.19666 8 1PZ 0.05868 -0.17162 -0.07630 0.02622 0.16362 9 3 C 1S 0.02120 -0.04474 -0.03311 -0.01105 -0.05321 10 1PX -0.15830 0.16491 0.17937 -0.05879 -0.14981 11 1PY -0.11947 0.07235 0.25140 -0.03043 0.23267 12 1PZ -0.04084 0.07035 0.00895 -0.13720 0.05345 13 4 C 1S 0.04488 0.04573 -0.03447 0.01432 -0.05292 14 1PX -0.19608 -0.15209 0.23980 0.12838 -0.04262 15 1PY -0.03284 -0.03981 -0.11759 0.08003 -0.14372 16 1PZ -0.13853 -0.08403 0.10032 0.02120 0.22626 17 5 C 1S 0.02402 0.05863 -0.01922 0.06615 0.06338 18 1PX 0.16373 -0.12278 -0.07666 -0.04782 0.06924 19 1PY 0.07561 0.40310 0.00017 -0.12810 -0.01939 20 1PZ 0.09236 -0.18165 -0.10450 -0.03612 0.24335 21 6 C 1S -0.01927 0.03274 0.04667 -0.05762 0.01256 22 1PX -0.15859 0.23541 0.14895 0.12057 -0.13107 23 1PY -0.04115 0.12045 0.14016 0.04285 0.33918 24 1PZ -0.09141 0.12966 0.02564 0.03084 0.00316 25 7 H 1S 0.10384 -0.10371 -0.09112 -0.26269 0.11461 26 8 H 1S 0.12607 0.17949 -0.14252 0.11975 -0.09285 27 9 H 1S 0.09263 0.29496 -0.00788 -0.10302 0.10782 28 10 C 1S -0.02648 -0.02189 0.01047 -0.03947 -0.03579 29 1PX 0.11502 -0.10653 -0.15050 -0.16350 0.02024 30 1PY 0.11098 -0.09046 -0.22911 0.28607 -0.14389 31 1PZ 0.07216 -0.07253 -0.02335 -0.36449 0.21072 32 11 C 1S -0.05955 0.02186 -0.00611 0.03415 -0.02907 33 1PX 0.18389 0.12532 -0.19639 0.01772 -0.07476 34 1PY 0.01822 0.01764 -0.06944 0.47213 0.33726 35 1PZ 0.03308 0.09219 -0.22192 -0.06483 0.05947 36 12 H 1S 0.01482 -0.29721 -0.05225 0.09237 0.12155 37 13 H 1S 0.10255 -0.17810 -0.12809 -0.11984 -0.12500 38 14 H 1S 0.07881 0.09225 -0.18113 0.22421 0.16156 39 15 O 1S -0.07919 0.04910 0.05916 0.05846 0.02775 40 1PX 0.16826 -0.04196 0.21023 0.04015 -0.10817 41 1PY -0.10288 0.06201 0.10016 0.09575 0.04043 42 1PZ 0.42435 -0.06516 0.26650 -0.01680 0.03587 43 16 H 1S 0.02357 -0.02529 -0.12436 0.30625 -0.19428 44 17 H 1S -0.00213 0.03277 -0.04325 -0.30113 -0.23922 45 18 O 1S 0.21029 -0.04577 0.06316 -0.00683 -0.04809 46 1PX 0.03583 0.00742 0.24299 0.05992 -0.11676 47 1PY -0.39380 0.05482 -0.25235 -0.04846 0.10474 48 1PZ 0.06112 0.04810 0.20024 0.09957 0.06868 49 19 S 1S 0.08761 -0.00838 0.08016 0.02191 -0.02084 50 1PX 0.09764 -0.01042 0.23293 0.04551 -0.10759 51 1PY 0.08210 -0.05305 -0.05687 -0.05759 -0.04482 52 1PZ 0.36104 -0.02027 0.25382 0.07659 -0.01385 53 1D 0 -0.05365 0.00734 -0.04710 -0.00325 0.00308 54 1D+1 -0.02137 0.00241 -0.03210 -0.00937 0.01359 55 1D-1 0.01159 0.00156 0.02339 0.00321 0.02379 56 1D+2 -0.04860 0.00497 -0.05192 -0.00369 0.00293 57 1D-2 -0.00777 0.00227 -0.00240 0.00515 0.00745 21 22 23 24 25 O O O O O Eigenvalues -- -0.48039 -0.45253 -0.43879 -0.43242 -0.42602 1 1 C 1S 0.00360 -0.02868 0.00154 0.01631 0.01005 2 1PX -0.19767 0.25986 0.13138 0.03890 0.03843 3 1PY 0.22331 0.10771 -0.08321 -0.23055 -0.08105 4 1PZ 0.20195 0.13660 -0.08262 0.15354 0.13053 5 2 C 1S -0.03702 -0.00820 -0.00211 -0.00851 -0.02323 6 1PX -0.22452 -0.26315 -0.01593 -0.09622 -0.12195 7 1PY -0.03948 -0.08902 0.03382 0.22532 0.10034 8 1PZ 0.24480 -0.19641 -0.09493 -0.08354 -0.07542 9 3 C 1S 0.02795 -0.06485 0.00381 0.00949 0.01077 10 1PX -0.14789 0.27208 -0.00865 0.10653 0.14279 11 1PY 0.04753 0.06791 -0.00034 -0.26285 -0.12908 12 1PZ 0.27289 0.09769 0.14998 0.13924 0.07691 13 4 C 1S 0.02677 0.06079 0.00273 0.00333 0.01523 14 1PX -0.10497 -0.25378 0.02429 0.03544 -0.01034 15 1PY 0.10682 -0.10536 0.03461 0.31604 0.17032 16 1PZ 0.20907 -0.06689 -0.09883 -0.05537 -0.03980 17 5 C 1S -0.03258 0.00949 0.00380 -0.01742 -0.01210 18 1PX -0.26436 0.23707 0.15381 -0.05532 -0.03789 19 1PY 0.08603 0.16280 -0.08903 -0.27697 -0.11717 20 1PZ 0.15583 0.18681 -0.14742 0.08414 0.09614 21 6 C 1S -0.00412 0.03011 0.00595 0.01343 0.01191 22 1PX -0.10353 -0.26652 0.09956 -0.02395 -0.06736 23 1PY -0.06929 -0.09135 0.00943 0.28091 0.14146 24 1PZ 0.32275 -0.11385 -0.22367 -0.02220 0.02688 25 7 H 1S -0.11502 -0.19118 0.03929 -0.03614 -0.12987 26 8 H 1S 0.05173 -0.24767 -0.05523 -0.11154 -0.09307 27 9 H 1S -0.08635 0.02909 0.05783 0.22122 0.11461 28 10 C 1S 0.00722 0.03933 0.02575 -0.01844 -0.02649 29 1PX -0.19410 -0.18965 -0.10819 0.05139 -0.04530 30 1PY 0.15539 -0.08410 0.07233 0.12786 0.04817 31 1PZ -0.00058 -0.19681 0.18951 -0.05930 -0.18361 32 11 C 1S -0.00954 -0.04941 -0.00789 -0.01833 -0.01562 33 1PX -0.10967 0.17652 0.08133 0.04103 0.04066 34 1PY -0.12225 0.14853 0.01520 -0.15539 -0.09701 35 1PZ 0.04791 0.17622 -0.04038 0.00428 0.01740 36 12 H 1S -0.07488 -0.01742 0.05193 0.22243 0.11003 37 13 H 1S 0.02957 0.23842 -0.01101 -0.15734 -0.05432 38 14 H 1S -0.10820 0.18041 0.02355 -0.09299 -0.04835 39 15 O 1S 0.03893 0.01111 0.03051 -0.00457 -0.00390 40 1PX -0.01272 -0.08960 0.50858 -0.19687 0.24808 41 1PY -0.03201 -0.03993 0.08986 -0.15416 0.24122 42 1PZ 0.03839 -0.06197 -0.31776 -0.24108 0.48113 43 16 H 1S 0.11978 0.06025 -0.00187 0.11482 0.10711 44 17 H 1S 0.07167 -0.05896 -0.00709 0.12536 0.07945 45 18 O 1S -0.00489 0.00127 -0.00783 0.00745 0.00281 46 1PX -0.25163 0.06339 -0.50395 0.22513 -0.25774 47 1PY -0.13400 -0.08159 -0.10226 -0.24435 0.39330 48 1PZ 0.28673 0.07966 0.27018 0.12719 -0.30133 49 19 S 1S 0.00168 0.00636 -0.01559 0.00984 0.00976 50 1PX -0.14674 0.00652 -0.03624 0.01570 0.00347 51 1PY -0.06794 -0.02458 -0.03058 -0.03181 0.06793 52 1PZ 0.13106 0.02683 0.00722 0.00172 0.02393 53 1D 0 -0.05009 -0.01171 -0.03056 -0.03127 0.05948 54 1D+1 0.02090 -0.00223 0.03908 -0.01623 0.01597 55 1D-1 -0.01276 -0.01499 -0.07404 -0.06888 0.12229 56 1D+2 -0.03606 -0.00825 -0.02570 -0.01073 0.02958 57 1D-2 0.02715 -0.02314 0.14268 -0.06887 0.08574 26 27 28 29 30 O O O O V Eigenvalues -- -0.40059 -0.38250 -0.34321 -0.31318 -0.03405 1 1 C 1S 0.00237 0.00318 0.00172 -0.00142 0.00043 2 1PX 0.23231 0.01799 0.14737 -0.17587 -0.11548 3 1PY -0.10756 0.00465 -0.05391 0.06275 0.04578 4 1PZ -0.35630 0.01019 -0.21092 0.24796 0.17081 5 2 C 1S -0.00001 -0.01657 -0.00384 0.00746 -0.00811 6 1PX 0.22242 -0.18033 0.07512 -0.16098 0.17146 7 1PY -0.07404 0.05654 -0.03441 0.07249 -0.07147 8 1PZ -0.30855 0.18854 -0.12061 0.26070 -0.27233 9 3 C 1S 0.01141 0.00617 0.00664 0.00189 0.00172 10 1PX -0.00432 -0.22203 -0.13919 0.12115 0.05963 11 1PY -0.03500 0.10041 0.06685 -0.06744 -0.04445 12 1PZ 0.00539 0.38721 0.21521 -0.18522 -0.08790 13 4 C 1S 0.01451 0.01269 0.00625 0.00283 0.01098 14 1PX -0.18864 -0.01781 -0.11899 -0.07127 0.18672 15 1PY 0.11911 0.02749 0.05033 0.02107 -0.05100 16 1PZ 0.36599 -0.00898 0.18577 0.15644 -0.29049 17 5 C 1S -0.01800 0.00083 -0.00348 -0.00889 -0.00786 18 1PX -0.09884 0.25695 -0.05717 0.17575 0.15443 19 1PY -0.01588 -0.09696 0.01594 -0.07735 -0.07000 20 1PZ 0.06858 -0.36125 0.07573 -0.28601 -0.24087 21 6 C 1S 0.00364 0.00104 0.00106 0.00299 0.00050 22 1PX 0.10093 0.23177 0.04173 0.14880 -0.19930 23 1PY -0.01319 -0.08892 -0.01470 -0.05349 0.07675 24 1PZ -0.09958 -0.35913 -0.05664 -0.20168 0.29421 25 7 H 1S -0.00921 -0.07561 -0.03152 0.00999 -0.01066 26 8 H 1S 0.00854 -0.01714 -0.00144 0.00467 -0.00207 27 9 H 1S 0.00848 0.00546 -0.00154 0.00195 0.00428 28 10 C 1S -0.00749 -0.02454 -0.02070 0.01086 -0.02057 29 1PX 0.01701 -0.24254 -0.10300 0.24810 -0.30276 30 1PY 0.01597 0.15049 0.05255 -0.15395 0.17875 31 1PZ -0.03053 0.15864 0.08649 -0.27496 0.33963 32 11 C 1S -0.03058 -0.00011 -0.02854 -0.04446 -0.03176 33 1PX -0.29892 0.01509 -0.01999 -0.28155 -0.22358 34 1PY -0.02074 -0.00035 -0.02721 0.01567 0.02637 35 1PZ 0.39364 0.01314 -0.02540 0.38384 0.31919 36 12 H 1S 0.00806 0.00865 -0.00019 -0.00397 0.00536 37 13 H 1S -0.02606 0.00546 -0.00146 -0.00506 -0.00241 38 14 H 1S -0.02374 0.00539 -0.05117 0.00284 0.03331 39 15 O 1S -0.01744 0.04001 0.02808 -0.04415 0.03534 40 1PX -0.04472 -0.21219 -0.25331 -0.04172 -0.17764 41 1PY -0.15581 -0.07655 0.31976 0.09209 0.01917 42 1PZ 0.22936 0.23960 -0.15453 -0.05152 0.08935 43 16 H 1S 0.01999 0.05228 0.00230 -0.01042 -0.00340 44 17 H 1S 0.04749 0.00724 -0.00380 0.01394 0.00946 45 18 O 1S -0.01845 -0.01414 0.01510 0.00185 -0.01182 46 1PX -0.05442 0.19811 -0.11624 -0.18786 -0.11045 47 1PY 0.03676 0.14356 -0.16855 -0.14478 -0.03307 48 1PZ 0.24883 -0.02462 -0.38783 -0.01146 0.00194 49 19 S 1S -0.11299 -0.10929 0.42996 0.19599 0.06003 50 1PX -0.04946 -0.09290 0.10283 0.15745 0.18529 51 1PY 0.01446 -0.02546 -0.06642 0.03143 -0.02824 52 1PZ -0.06168 -0.00755 0.26991 0.01488 -0.03214 53 1D 0 -0.07246 -0.00727 0.12406 0.00906 -0.01057 54 1D+1 0.02019 -0.01578 0.00535 0.02986 0.02771 55 1D-1 0.06239 0.07832 -0.10794 -0.05370 0.00173 56 1D+2 -0.10294 -0.04143 0.25035 0.07674 0.04974 57 1D-2 -0.01251 -0.06496 0.00306 0.02890 -0.01945 31 32 33 34 35 V V V V V Eigenvalues -- -0.00837 0.02187 0.03393 0.04329 0.09353 1 1 C 1S -0.00071 0.00057 -0.00119 -0.00185 0.00414 2 1PX 0.11989 -0.12052 0.14689 0.20275 -0.19326 3 1PY -0.04624 0.04492 -0.06137 -0.07802 0.07642 4 1PZ -0.17674 0.17713 -0.21819 -0.29947 0.28894 5 2 C 1S 0.00176 0.00384 -0.00616 0.00223 -0.00303 6 1PX -0.08470 0.07792 -0.25895 -0.09460 0.20072 7 1PY 0.03394 -0.02946 0.09928 0.03798 -0.07906 8 1PZ 0.12853 -0.10235 0.35613 0.14127 -0.29165 9 3 C 1S 0.00593 -0.01084 -0.00663 0.01980 0.03139 10 1PX -0.11191 0.09213 0.16638 -0.15518 -0.20686 11 1PY 0.04605 -0.04627 -0.09170 0.06801 0.09275 12 1PZ 0.16862 -0.14251 -0.26078 0.25116 0.33999 13 4 C 1S 0.00736 0.01810 0.00240 -0.01954 -0.02967 14 1PX 0.11705 -0.12569 0.17643 0.12395 0.21389 15 1PY -0.04080 0.05143 -0.06134 -0.06365 -0.10103 16 1PZ -0.13969 0.20711 -0.29670 -0.18772 -0.33392 17 5 C 1S 0.00517 -0.00200 -0.00803 -0.00062 0.00386 18 1PX -0.05850 -0.00202 -0.24996 0.13518 -0.19057 19 1PY 0.03013 -0.00382 0.07751 -0.05025 0.07201 20 1PZ 0.09679 -0.00116 0.34732 -0.19781 0.28080 21 6 C 1S 0.00123 -0.00037 -0.00158 0.00250 -0.00363 22 1PX -0.00672 0.08095 0.14242 -0.23372 0.19256 23 1PY 0.00332 -0.03227 -0.05452 0.09115 -0.07610 24 1PZ 0.01116 -0.11594 -0.21586 0.34473 -0.28547 25 7 H 1S -0.01782 0.01318 0.00563 0.00106 -0.01095 26 8 H 1S 0.00102 0.00094 -0.00248 0.00135 -0.00135 27 9 H 1S -0.00059 0.00037 0.00205 0.00029 0.00515 28 10 C 1S -0.00487 0.01359 0.00051 0.01242 -0.00872 29 1PX 0.09151 -0.05448 -0.19665 0.22208 0.16333 30 1PY -0.05354 0.03357 0.10942 -0.11999 -0.08106 31 1PZ -0.11614 0.08180 0.22093 -0.23463 -0.16660 32 11 C 1S 0.04266 0.00604 -0.03313 -0.03657 -0.02259 33 1PX 0.09678 0.09061 -0.18325 -0.15066 -0.14472 34 1PY 0.00190 -0.01465 0.01533 0.00557 0.00344 35 1PZ -0.13386 -0.14633 0.24530 0.18970 0.17293 36 12 H 1S -0.00185 -0.00019 0.00206 -0.00210 -0.00675 37 13 H 1S 0.00079 -0.00049 -0.00313 -0.00155 0.00187 38 14 H 1S 0.03710 -0.02530 0.01715 0.00573 0.02658 39 15 O 1S -0.00746 0.09925 0.03879 0.02010 -0.03483 40 1PX -0.30279 -0.10941 -0.01275 0.07443 0.00902 41 1PY -0.07110 -0.30280 -0.03172 -0.12557 0.02446 42 1PZ 0.13513 -0.18760 -0.02819 -0.17715 -0.07526 43 16 H 1S 0.00958 -0.00627 -0.01096 0.01533 0.02230 44 17 H 1S 0.00864 -0.00784 0.00075 -0.00938 -0.00433 45 18 O 1S 0.00655 0.09490 0.00774 0.05884 0.04208 46 1PX -0.32918 -0.14309 0.00591 0.03979 0.03422 47 1PY -0.03344 0.36062 0.05651 0.19539 0.05899 48 1PZ 0.17260 -0.03371 -0.05194 -0.05327 0.03501 49 19 S 1S -0.03606 -0.17256 0.00591 -0.06263 -0.00106 50 1PX 0.63806 0.38441 -0.00677 -0.02307 -0.02983 51 1PY 0.12075 -0.11667 -0.07876 -0.04856 0.11338 52 1PZ -0.31048 0.49996 0.15977 0.38402 0.11976 53 1D 0 -0.05727 -0.00545 0.00205 0.00964 0.01369 54 1D+1 0.04187 0.08226 0.02209 0.04152 0.01842 55 1D-1 0.01706 0.05491 0.00459 0.02874 0.04591 56 1D+2 0.02456 -0.13391 -0.00778 -0.09169 -0.01589 57 1D-2 0.00518 -0.02980 -0.01782 -0.00295 0.02448 36 37 38 39 40 V V V V V Eigenvalues -- 0.10612 0.14019 0.14296 0.15688 0.16879 1 1 C 1S -0.00086 -0.05812 -0.01394 0.18030 -0.14084 2 1PX 0.02493 -0.03934 0.08913 0.10694 0.02364 3 1PY -0.01024 0.23982 0.09321 -0.31017 0.41313 4 1PZ -0.03878 -0.08352 0.03158 0.15576 -0.09240 5 2 C 1S -0.00167 -0.09288 0.14969 0.13384 0.14590 6 1PX -0.03549 -0.13325 0.31082 0.18014 0.29662 7 1PY 0.01277 0.13573 0.02597 -0.05158 0.14025 8 1PZ 0.04385 -0.13627 0.21546 0.13389 0.16417 9 3 C 1S -0.01220 -0.08938 -0.10437 -0.36460 -0.17111 10 1PX 0.04159 -0.20881 0.33296 0.11385 0.23003 11 1PY -0.02056 0.43177 0.06115 0.32255 -0.00306 12 1PZ -0.08335 -0.24908 0.18724 0.01164 0.16068 13 4 C 1S 0.00686 0.12870 -0.16390 0.40932 0.22141 14 1PX -0.03984 -0.03631 0.33779 -0.13368 -0.13773 15 1PY 0.02013 0.48926 0.26698 0.16427 -0.21178 16 1PZ 0.04832 -0.15792 0.14236 -0.15560 -0.04409 17 5 C 1S -0.00153 0.05965 0.17997 -0.11567 -0.14645 18 1PX 0.02284 0.01596 0.30165 -0.09819 -0.26990 19 1PY -0.01127 0.17114 0.30335 -0.17127 -0.15174 20 1PZ -0.03869 -0.02681 0.13591 -0.01975 -0.14367 21 6 C 1S -0.00008 0.06607 0.01484 -0.17480 0.16990 22 1PX -0.02501 -0.07172 0.11229 0.05481 -0.16914 23 1PY 0.00984 0.22326 0.06063 -0.34079 0.31198 24 1PZ 0.03376 -0.11253 0.05692 0.12583 -0.19739 25 7 H 1S -0.00399 0.10472 -0.12083 -0.03317 -0.10515 26 8 H 1S -0.00112 -0.08849 0.14395 0.08887 0.05856 27 9 H 1S -0.00161 -0.18780 -0.01650 0.02948 -0.16362 28 10 C 1S -0.01018 -0.02901 -0.08375 0.04945 0.02294 29 1PX -0.08674 0.02752 0.13055 0.01499 0.03944 30 1PY 0.04214 0.10073 0.10789 0.02901 -0.00596 31 1PZ 0.07981 -0.07842 0.08338 -0.03063 0.04456 32 11 C 1S -0.00388 0.02042 -0.05743 -0.09561 -0.06059 33 1PX 0.00903 -0.06924 0.12777 0.07268 0.04229 34 1PY -0.01513 0.09159 0.04704 0.01613 -0.06826 35 1PZ -0.02611 -0.02341 0.10362 0.04970 0.01529 36 12 H 1S 0.00223 0.18547 0.01631 -0.04617 0.12652 37 13 H 1S -0.00094 0.06321 0.17142 -0.07081 -0.07215 38 14 H 1S -0.01219 -0.07844 -0.15230 0.00580 0.10029 39 15 O 1S -0.17461 0.00097 -0.00064 -0.00048 -0.00049 40 1PX -0.14297 -0.00025 0.00243 0.00316 0.00136 41 1PY 0.28493 -0.00767 0.00378 -0.00076 0.00237 42 1PZ -0.16254 -0.00304 -0.00092 -0.00037 0.00174 43 16 H 1S -0.01196 -0.15664 0.05178 -0.10904 0.02733 44 17 H 1S 0.01651 0.15393 0.05414 0.09545 -0.04697 45 18 O 1S 0.17776 -0.00044 0.00164 -0.00059 -0.00040 46 1PX 0.10808 -0.00340 0.00170 -0.00078 0.00091 47 1PY 0.14527 0.00225 0.00234 -0.00106 -0.00175 48 1PZ 0.29434 -0.00269 0.00089 -0.00148 -0.00002 49 19 S 1S 0.00524 -0.00124 0.00028 0.00117 0.00113 50 1PX -0.02993 0.00609 -0.00127 -0.00115 -0.00284 51 1PY 0.72209 -0.00716 0.00380 -0.00214 0.00138 52 1PZ 0.16033 0.00433 0.00632 0.00098 -0.00198 53 1D 0 0.11220 -0.00410 0.00008 -0.00120 0.00130 54 1D+1 0.02150 0.00079 0.00034 0.00214 0.00125 55 1D-1 0.25714 -0.00220 0.00313 -0.00102 0.00033 56 1D+2 0.05495 -0.00259 0.00193 -0.00213 -0.00045 57 1D-2 0.14011 -0.00340 0.00026 -0.00014 0.00169 41 42 43 44 45 V V V V V Eigenvalues -- 0.18396 0.19029 0.19548 0.20785 0.21002 1 1 C 1S 0.09096 -0.26165 -0.09664 -0.28735 -0.15931 2 1PX 0.08871 -0.24542 0.22243 -0.04205 -0.08323 3 1PY 0.13735 -0.13069 0.11409 -0.07966 -0.11346 4 1PZ 0.02435 -0.12443 0.12420 -0.00538 -0.02560 5 2 C 1S -0.16421 0.27094 -0.16755 0.24597 0.12617 6 1PX -0.06284 -0.14009 0.09285 -0.12490 -0.01690 7 1PY 0.18789 -0.20281 0.04357 -0.07159 -0.22667 8 1PZ -0.09383 -0.05333 0.04454 -0.06410 0.04996 9 3 C 1S 0.22352 -0.27424 -0.27201 0.05588 -0.05587 10 1PX -0.05734 -0.21123 -0.21463 0.12108 0.10873 11 1PY 0.11302 -0.17623 -0.21065 0.09269 0.02841 12 1PZ -0.07851 -0.04913 -0.05024 0.03934 0.07329 13 4 C 1S 0.31971 0.19204 -0.03053 -0.14755 -0.02179 14 1PX 0.24974 0.27488 -0.08980 -0.18978 0.10348 15 1PY -0.12711 0.05285 0.04857 0.05886 0.11443 16 1PZ 0.17359 0.12986 -0.07255 -0.11872 0.05772 17 5 C 1S -0.20341 0.01668 -0.27728 -0.18459 0.05124 18 1PX 0.16652 0.02725 0.14998 0.28248 -0.04627 19 1PY -0.17876 0.06896 -0.00515 -0.06872 0.18487 20 1PZ 0.16462 0.01094 0.10552 0.20707 -0.07993 21 6 C 1S 0.24372 0.15805 0.05517 0.44008 -0.07825 22 1PX 0.22068 -0.06883 0.30790 0.07938 -0.06072 23 1PY -0.00715 0.01345 0.15482 -0.12654 0.03465 24 1PZ 0.14893 -0.05653 0.16673 0.08412 -0.05017 25 7 H 1S 0.15097 -0.06964 0.07663 -0.07927 0.33832 26 8 H 1S 0.00418 -0.04367 0.32574 0.20489 0.05260 27 9 H 1S -0.09258 -0.08083 0.12066 -0.16844 0.10723 28 10 C 1S -0.13339 0.25283 0.18693 -0.04224 -0.10277 29 1PX 0.02641 -0.15853 -0.24151 0.09952 -0.19645 30 1PY 0.16260 -0.27030 -0.26743 0.09784 0.14490 31 1PZ -0.06903 -0.00405 -0.07840 0.04128 -0.24414 32 11 C 1S -0.22286 -0.11592 0.00142 0.02281 -0.12124 33 1PX 0.31811 0.28395 -0.10355 -0.22655 -0.08874 34 1PY -0.18364 0.03774 0.00336 0.02314 -0.42201 35 1PZ 0.19942 0.19550 -0.07312 -0.16457 -0.05931 36 12 H 1S -0.10125 0.05025 0.14991 -0.04606 0.15792 37 13 H 1S -0.02709 -0.18116 0.29145 -0.35051 0.03164 38 14 H 1S 0.05902 -0.17924 0.07661 0.15315 0.42970 39 15 O 1S -0.00170 0.00029 0.00045 0.00058 -0.00119 40 1PX -0.00559 0.00698 0.00541 -0.00007 -0.00309 41 1PY 0.00105 0.00297 -0.00028 -0.00078 -0.00088 42 1PZ -0.00147 -0.00011 -0.00222 0.00012 -0.00429 43 16 H 1S -0.07857 0.02158 0.00495 -0.00470 -0.18408 44 17 H 1S -0.14666 0.01194 0.03897 0.09275 -0.26307 45 18 O 1S 0.00032 0.00016 -0.00067 -0.00049 -0.00088 46 1PX 0.00271 0.00204 0.00097 -0.00017 0.00246 47 1PY -0.00086 -0.00023 -0.00003 0.00015 -0.00090 48 1PZ -0.00077 -0.00088 -0.00109 -0.00075 -0.00186 49 19 S 1S 0.00263 0.00171 -0.00155 -0.00151 -0.00088 50 1PX -0.00865 -0.00601 -0.00047 0.00209 -0.00468 51 1PY 0.00252 0.00028 -0.00306 -0.00152 -0.00340 52 1PZ 0.00357 0.00395 -0.00098 -0.00189 -0.00114 53 1D 0 0.00470 0.00197 -0.00096 -0.00238 0.00003 54 1D+1 0.00811 0.00182 -0.00139 -0.00226 0.00777 55 1D-1 -0.00120 -0.00065 -0.00125 0.00144 -0.00370 56 1D+2 -0.00336 -0.00187 0.00015 0.00164 -0.00068 57 1D-2 -0.00209 0.00261 0.00199 -0.00091 -0.00118 46 47 48 49 50 V V V V V Eigenvalues -- 0.21450 0.21656 0.21757 0.22416 0.22479 1 1 C 1S -0.20033 -0.02663 0.06411 -0.21841 -0.12217 2 1PX 0.05080 -0.08672 0.03125 -0.08067 0.35176 3 1PY 0.05429 -0.09831 0.09532 -0.23264 -0.09132 4 1PZ 0.02103 -0.03480 -0.00594 0.00776 0.26426 5 2 C 1S -0.24271 -0.02637 -0.12284 0.28503 0.02108 6 1PX -0.02413 -0.11509 0.08321 -0.18302 -0.10030 7 1PY -0.38861 -0.12561 -0.05781 -0.03299 0.23327 8 1PZ 0.08990 -0.03808 0.07696 -0.11556 -0.13203 9 3 C 1S 0.15706 0.07147 -0.04130 0.15162 0.08239 10 1PX 0.04703 -0.03200 0.01873 0.12947 -0.04590 11 1PY 0.11384 0.20191 0.05232 0.04581 -0.01264 12 1PZ -0.00342 -0.11287 -0.00882 0.06861 -0.03143 13 4 C 1S 0.06199 0.10888 0.03246 0.06295 -0.02262 14 1PX -0.00412 -0.00161 0.05618 -0.01943 0.03459 15 1PY -0.13326 0.04400 0.00846 -0.21857 -0.01610 16 1PZ 0.01589 0.00297 0.03551 0.03277 0.02107 17 5 C 1S -0.16510 -0.21023 0.00780 -0.11040 0.03396 18 1PX -0.07258 -0.03331 0.00104 -0.12403 -0.12266 19 1PY 0.09113 0.15192 0.06027 -0.05485 0.18786 20 1PZ -0.06905 -0.06283 -0.01417 -0.06889 -0.13010 21 6 C 1S 0.10326 -0.06161 0.11150 -0.22135 -0.09110 22 1PX -0.05866 0.12840 -0.12162 0.18119 -0.20520 23 1PY 0.01604 0.03751 -0.12102 0.22671 -0.18075 24 1PZ -0.04562 0.07820 -0.05151 0.06479 -0.09229 25 7 H 1S -0.03718 -0.35019 0.37451 0.17653 0.08012 26 8 H 1S 0.18672 -0.05614 -0.03266 0.11643 0.46526 27 9 H 1S 0.51423 0.08092 0.14954 -0.23406 -0.25190 28 10 C 1S 0.02467 -0.09786 -0.41827 -0.19492 -0.09238 29 1PX 0.10228 0.29028 -0.15375 -0.01296 -0.01395 30 1PY 0.23436 -0.18060 -0.27499 0.09602 -0.05290 31 1PZ -0.03781 0.34318 0.00170 -0.05925 0.01351 32 11 C 1S 0.04135 -0.03613 -0.22893 -0.14469 0.18983 33 1PX 0.11524 0.00348 -0.02322 0.03968 0.09762 34 1PY 0.19662 -0.22227 0.14400 0.24850 -0.05790 35 1PZ 0.07591 0.00474 -0.06086 -0.01507 0.10705 36 12 H 1S 0.23944 0.31008 0.03955 0.06798 0.19593 37 13 H 1S -0.11064 0.14776 -0.22827 0.38601 -0.17934 38 14 H 1S -0.23996 0.19568 0.05724 -0.08690 -0.18244 39 15 O 1S 0.00064 -0.00108 -0.00285 -0.00055 -0.00086 40 1PX -0.00317 0.00185 0.00148 -0.00245 -0.00355 41 1PY -0.00071 0.00254 -0.00214 -0.00129 -0.00077 42 1PZ 0.00263 0.00187 -0.00939 -0.00280 0.00091 43 16 H 1S -0.22015 0.39878 0.47377 0.04294 0.11087 44 17 H 1S 0.09146 -0.18294 0.31427 0.30324 -0.23180 45 18 O 1S 0.00052 0.00003 -0.00050 -0.00024 0.00114 46 1PX -0.00136 0.00194 0.00048 -0.00060 -0.00148 47 1PY 0.00048 -0.00094 0.00120 0.00048 0.00070 48 1PZ 0.00075 -0.00025 -0.00127 -0.00064 0.00287 49 19 S 1S 0.00110 0.00137 -0.00385 -0.00128 0.00098 50 1PX 0.00200 -0.00296 -0.00017 0.00039 0.00368 51 1PY 0.00270 0.00259 -0.00576 -0.00182 0.00354 52 1PZ 0.00127 0.00011 0.00033 0.00039 -0.00001 53 1D 0 0.00067 0.00094 0.00190 0.00227 0.00124 54 1D+1 -0.00199 0.00289 0.00263 0.00055 -0.00184 55 1D-1 0.00208 0.00079 -0.00310 0.00021 -0.00086 56 1D+2 -0.00173 -0.00141 0.00367 0.00122 0.00044 57 1D-2 -0.00199 0.00435 -0.00602 -0.00617 0.00135 51 52 53 54 55 V V V V V Eigenvalues -- 0.22654 0.23362 0.29021 0.29960 0.30507 1 1 C 1S 0.29867 0.01131 0.00008 0.00007 0.00027 2 1PX -0.09767 -0.16952 0.00004 0.00004 -0.00007 3 1PY -0.02747 -0.00477 0.00007 -0.00001 0.00003 4 1PZ -0.05983 -0.11444 -0.00011 -0.00009 -0.00037 5 2 C 1S 0.06058 0.09766 -0.00015 0.00018 0.00074 6 1PX 0.08492 0.04857 0.00040 0.00018 0.00075 7 1PY 0.19813 -0.10155 -0.00020 -0.00002 0.00028 8 1PZ 0.00218 0.06184 -0.00025 0.00030 0.00082 9 3 C 1S 0.01596 -0.08002 0.00018 -0.00018 -0.00205 10 1PX 0.04543 0.11822 -0.00146 0.00112 0.00134 11 1PY -0.15461 0.08920 0.00158 -0.00042 -0.00184 12 1PZ 0.08436 0.05888 0.00237 -0.00081 -0.00028 13 4 C 1S -0.09452 -0.01133 -0.00085 0.00107 -0.00352 14 1PX -0.00123 -0.19909 0.00022 0.00760 -0.00172 15 1PY -0.13136 0.03391 0.00022 0.00032 0.00191 16 1PZ 0.02902 -0.15223 -0.00371 -0.00845 -0.00273 17 5 C 1S -0.33829 -0.13447 -0.00017 0.00080 0.00031 18 1PX 0.01529 0.07405 0.00008 -0.00041 0.00084 19 1PY 0.34494 -0.08559 0.00008 0.00087 0.00095 20 1PZ -0.07427 0.07309 0.00058 0.00131 0.00122 21 6 C 1S 0.05547 0.08521 0.00020 -0.00004 0.00036 22 1PX 0.07786 0.14117 0.00016 -0.00016 0.00022 23 1PY -0.23825 0.05974 -0.00008 -0.00011 -0.00042 24 1PZ 0.11358 0.07998 0.00008 -0.00012 0.00003 25 7 H 1S 0.03491 0.28558 -0.00183 -0.00147 -0.00297 26 8 H 1S -0.29352 -0.16856 -0.00006 -0.00004 -0.00026 27 9 H 1S -0.16595 0.02649 0.00030 0.00001 -0.00028 28 10 C 1S 0.08575 -0.23002 0.00605 -0.00113 -0.00223 29 1PX -0.06258 -0.10913 0.01145 -0.00395 -0.00824 30 1PY 0.08319 -0.06299 -0.00278 0.00285 0.00031 31 1PZ -0.09029 -0.07014 -0.00991 0.00344 0.00687 32 11 C 1S -0.02459 0.47159 0.00292 -0.01045 0.01611 33 1PX -0.01799 0.07405 -0.00289 -0.02110 0.01141 34 1PY 0.10132 -0.03299 0.00197 -0.00191 0.00380 35 1PZ -0.02708 0.13930 -0.00071 0.01799 -0.02522 36 12 H 1S 0.51670 0.00999 0.00014 -0.00032 0.00021 37 13 H 1S -0.11956 0.06346 -0.00005 -0.00008 -0.00023 38 14 H 1S -0.02834 -0.38963 -0.00217 0.00093 -0.00536 39 15 O 1S 0.00088 -0.00210 0.06487 0.00268 -0.05488 40 1PX 0.00021 -0.00650 0.08609 -0.04688 -0.00736 41 1PY -0.00017 -0.00334 -0.16895 -0.01371 0.15244 42 1PZ 0.00000 0.00056 0.12434 0.03381 -0.01305 43 16 H 1S -0.15780 0.14787 -0.00008 -0.00047 0.00015 44 17 H 1S 0.09090 -0.38957 -0.00011 0.00106 -0.00070 45 18 O 1S -0.00018 0.00220 0.06522 0.00228 -0.05299 46 1PX 0.00059 -0.00474 0.09232 -0.06554 -0.02919 47 1PY 0.00040 0.00172 0.08310 -0.01326 -0.12202 48 1PZ -0.00045 0.00634 0.19429 0.04465 -0.06863 49 19 S 1S -0.00091 0.00068 -0.11571 -0.00204 0.08172 50 1PX 0.00018 0.01150 -0.00488 0.03898 -0.02277 51 1PY -0.00023 0.00557 -0.00223 0.00569 0.01954 52 1PZ -0.00003 -0.00195 0.00854 -0.01425 -0.06541 53 1D 0 0.00011 0.00000 0.51616 0.70375 0.24733 54 1D+1 -0.00183 -0.00796 0.42221 -0.53281 0.66313 55 1D-1 0.00134 -0.00206 -0.35846 -0.21329 0.09511 56 1D+2 0.00063 0.00259 0.54766 -0.39937 -0.55445 57 1D-2 -0.00092 0.00195 -0.00393 0.05513 -0.34611 56 57 V V Eigenvalues -- 0.31111 0.34143 1 1 C 1S -0.00009 -0.00004 2 1PX -0.00019 0.00002 3 1PY -0.00008 -0.00004 4 1PZ 0.00009 -0.00005 5 2 C 1S 0.00028 0.00012 6 1PX -0.00018 0.00012 7 1PY 0.00001 -0.00013 8 1PZ -0.00003 -0.00003 9 3 C 1S 0.00064 0.00083 10 1PX 0.00211 -0.00042 11 1PY -0.00082 0.00156 12 1PZ -0.00132 0.00206 13 4 C 1S -0.00133 0.00027 14 1PX -0.00015 0.00073 15 1PY 0.00007 0.00106 16 1PZ -0.00058 -0.00053 17 5 C 1S 0.00020 0.00041 18 1PX 0.00053 -0.00030 19 1PY 0.00031 0.00011 20 1PZ 0.00023 0.00038 21 6 C 1S 0.00017 -0.00012 22 1PX 0.00015 -0.00013 23 1PY -0.00012 0.00002 24 1PZ -0.00002 -0.00014 25 7 H 1S 0.00008 0.00856 26 8 H 1S -0.00001 0.00002 27 9 H 1S -0.00030 0.00006 28 10 C 1S -0.00706 0.00347 29 1PX -0.01311 0.01345 30 1PY 0.00805 -0.00554 31 1PZ 0.00992 -0.01109 32 11 C 1S 0.00204 0.00085 33 1PX 0.00268 -0.00006 34 1PY 0.00984 0.00009 35 1PZ -0.00585 0.00031 36 12 H 1S 0.00011 -0.00046 37 13 H 1S -0.00007 0.00000 38 14 H 1S -0.00052 -0.00101 39 15 O 1S -0.00752 0.08529 40 1PX -0.13296 0.01077 41 1PY 0.00337 -0.19764 42 1PZ 0.05398 -0.04848 43 16 H 1S -0.00015 0.00187 44 17 H 1S 0.00375 -0.00056 45 18 O 1S -0.01074 -0.09947 46 1PX 0.12357 0.00316 47 1PY 0.00096 -0.21797 48 1PZ -0.07729 -0.06884 49 19 S 1S 0.01438 0.00900 50 1PX -0.00417 0.00618 51 1PY -0.00509 -0.20311 52 1PZ -0.00973 -0.05791 53 1D 0 -0.12384 0.33008 54 1D+1 0.27006 0.07733 55 1D-1 -0.34640 0.74975 56 1D+2 -0.29039 0.13132 57 1D-2 0.81517 0.38676 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10626 2 1PX -0.05848 1.05952 3 1PY 0.00105 -0.01240 0.98349 4 1PZ -0.03888 0.01421 0.00606 1.04943 5 2 C 1S 0.31543 0.31114 0.38700 0.10970 1.11035 6 1PX -0.29512 0.09317 -0.43435 -0.43367 -0.00823 7 1PY -0.39790 -0.43693 -0.28676 0.02440 0.06384 8 1PZ -0.09194 -0.43206 0.02355 0.60151 -0.02395 9 3 C 1S -0.00199 -0.01568 -0.00809 -0.00940 0.27336 10 1PX 0.00294 0.00472 0.01723 0.02216 -0.37181 11 1PY -0.00015 -0.00581 0.00226 -0.01623 0.03873 12 1PZ 0.00431 0.03081 0.00331 -0.01399 -0.27893 13 4 C 1S -0.02481 -0.00873 0.00899 -0.01576 -0.00988 14 1PX 0.01502 -0.02739 -0.00045 0.05429 0.00506 15 1PY 0.00245 0.01338 -0.02992 -0.01913 -0.01098 16 1PZ 0.01062 0.05173 -0.02118 -0.06325 0.00150 17 5 C 1S 0.00159 -0.00799 0.00256 -0.00494 -0.02075 18 1PX 0.00557 0.00334 -0.01693 0.02376 0.00139 19 1PY -0.01142 0.00841 0.01519 -0.00153 -0.01387 20 1PZ 0.00671 0.01523 -0.01979 -0.00606 0.00500 21 6 C 1S 0.26581 0.10342 -0.42864 0.18415 0.00207 22 1PX -0.08685 0.13347 0.10590 -0.17081 -0.00622 23 1PY 0.43559 0.10721 -0.52551 0.30253 -0.00516 24 1PZ -0.17288 -0.17116 0.29937 0.14832 -0.00063 25 7 H 1S -0.00782 -0.00930 -0.00862 -0.00335 0.05306 26 8 H 1S 0.57174 -0.64597 0.07666 -0.46024 -0.01822 27 9 H 1S -0.01792 -0.01261 -0.01231 -0.00673 0.56926 28 10 C 1S 0.02327 0.01554 0.02738 0.01560 -0.01865 29 1PX -0.02105 -0.08733 0.00394 0.09958 0.02132 30 1PY -0.01717 0.02752 -0.03726 -0.06999 -0.00330 31 1PZ -0.00551 0.08204 -0.03785 -0.12612 0.01652 32 11 C 1S 0.00405 0.00085 0.00084 0.00144 0.01987 33 1PX -0.00651 0.00461 -0.00004 -0.01023 -0.02886 34 1PY 0.00266 -0.00075 -0.00005 0.00384 0.00871 35 1PZ -0.00443 -0.01147 0.00439 0.01207 -0.00992 36 12 H 1S 0.04796 0.01752 -0.06627 0.02828 0.00839 37 13 H 1S -0.01999 -0.00580 0.02321 -0.01079 0.03935 38 14 H 1S -0.00199 -0.00548 0.00405 0.00529 0.00420 39 15 O 1S 0.00029 0.00987 -0.00330 -0.01413 -0.00019 40 1PX 0.00043 -0.00988 0.00431 0.01547 -0.00506 41 1PY 0.00020 0.00380 -0.00153 -0.00577 0.00084 42 1PZ 0.00001 0.00231 -0.00115 -0.00384 0.00155 43 16 H 1S 0.00433 0.00355 0.00294 0.00377 -0.01897 44 17 H 1S -0.00132 -0.00085 -0.00182 -0.00039 -0.00608 45 18 O 1S 0.00004 -0.00037 0.00033 0.00072 -0.00036 46 1PX 0.00015 0.00887 -0.00350 -0.01298 0.00015 47 1PY 0.00036 0.00696 -0.00190 -0.00933 -0.00198 48 1PZ -0.00015 -0.01374 0.00505 0.02008 0.00011 49 19 S 1S -0.00018 0.00379 -0.00169 -0.00622 0.00238 50 1PX 0.00012 -0.01627 0.00636 0.02437 -0.00125 51 1PY -0.00014 -0.01382 0.00492 0.02009 0.00118 52 1PZ 0.00037 0.02292 -0.00750 -0.03284 -0.00161 53 1D 0 0.00001 0.00475 -0.00169 -0.00699 0.00000 54 1D+1 -0.00012 -0.00137 0.00054 0.00186 -0.00005 55 1D-1 0.00016 0.00111 -0.00025 -0.00139 -0.00050 56 1D+2 -0.00001 0.00386 -0.00170 -0.00593 0.00106 57 1D-2 0.00012 -0.00377 0.00165 0.00583 -0.00064 6 7 8 9 10 6 1PX 0.96608 7 1PY -0.01247 1.04737 8 1PZ 0.00486 -0.03072 0.96980 9 3 C 1S 0.38471 -0.06025 0.28999 1.08772 10 1PX -0.33291 0.04098 -0.44558 -0.01186 0.99970 11 1PY 0.02274 0.09388 0.07641 -0.00940 -0.01694 12 1PZ -0.45923 0.08871 -0.02892 0.00866 -0.04405 13 4 C 1S -0.01765 0.01053 -0.01390 0.27948 0.08310 14 1PX 0.00236 0.00963 0.00978 -0.10475 0.13559 15 1PY -0.02195 0.01446 -0.02075 0.43408 0.09474 16 1PZ 0.00921 0.00113 -0.00715 -0.16160 -0.15751 17 5 C 1S -0.00400 0.01185 -0.00642 -0.01136 -0.00029 18 1PX -0.09751 0.02839 0.11639 -0.01199 0.00883 19 1PY 0.02295 -0.00929 -0.05416 -0.02600 -0.01450 20 1PZ 0.11881 -0.05501 -0.18602 -0.00283 -0.00369 21 6 C 1S -0.00103 0.01126 -0.00368 -0.02493 0.01423 22 1PX 0.01097 -0.01169 -0.00640 -0.00189 -0.03577 23 1PY 0.01366 0.02001 0.00925 -0.01887 0.03068 24 1PZ -0.01036 -0.00624 0.02161 -0.00371 0.03600 25 7 H 1S 0.06233 -0.00320 0.03411 -0.01236 -0.00633 26 8 H 1S 0.00480 0.01463 -0.00247 0.05052 -0.05896 27 9 H 1S -0.14321 0.72836 -0.29560 -0.01708 0.02409 28 10 C 1S -0.00608 -0.01355 -0.00656 0.32118 0.32169 29 1PX 0.02664 -0.01130 -0.00865 -0.32722 0.07821 30 1PY 0.00250 -0.00113 0.02379 -0.39213 -0.49511 31 1PZ -0.00758 0.00281 0.02749 -0.05260 -0.33874 32 11 C 1S 0.02951 -0.00773 0.01410 -0.01382 -0.00581 33 1PX -0.01551 -0.00170 -0.05949 0.01452 -0.00557 34 1PY 0.00804 -0.00005 0.01023 -0.02399 0.00721 35 1PZ -0.04305 0.01433 0.03719 0.01100 0.01834 36 12 H 1S 0.00144 -0.00265 0.00244 0.03988 0.01126 37 13 H 1S -0.03174 -0.04289 -0.00941 0.00588 -0.00515 38 14 H 1S 0.00338 -0.00098 0.00706 -0.01537 0.00509 39 15 O 1S -0.00242 0.00082 0.00414 -0.00047 -0.02843 40 1PX 0.01591 -0.00809 -0.03850 0.00803 0.02193 41 1PY -0.00535 0.00292 0.01054 0.00553 -0.00908 42 1PZ -0.00785 0.00395 0.01617 -0.00124 -0.00975 43 16 H 1S -0.01910 0.00549 -0.00931 -0.01173 -0.01499 44 17 H 1S -0.00933 0.00324 -0.00568 0.05101 0.01569 45 18 O 1S 0.00072 -0.00047 -0.00219 0.00070 0.00279 46 1PX 0.00766 -0.00311 -0.01067 -0.00011 -0.01899 47 1PY 0.00261 -0.00194 -0.00901 0.00074 -0.01568 48 1PZ 0.00249 -0.00087 -0.00428 0.00171 0.03350 49 19 S 1S -0.00790 0.00411 0.01881 -0.00086 -0.00643 50 1PX -0.01198 0.00447 0.01321 0.00147 0.03398 51 1PY 0.00149 0.00000 0.00015 0.00270 0.04381 52 1PZ -0.00104 -0.00068 -0.00179 -0.00079 -0.05443 53 1D 0 -0.00079 0.00032 0.00138 -0.00068 -0.01297 54 1D+1 -0.00184 0.00071 0.00268 0.00040 0.00286 55 1D-1 -0.00026 -0.00009 -0.00072 0.00018 -0.00345 56 1D+2 -0.00500 0.00252 0.01047 -0.00044 -0.01151 57 1D-2 0.00091 -0.00055 -0.00345 0.00288 0.01203 11 12 13 14 15 11 1PY 0.97859 12 1PZ 0.02422 1.03944 13 4 C 1S -0.42682 0.19540 1.09122 14 1PX 0.10922 -0.17595 -0.01932 0.90475 15 1PY -0.50641 0.32448 0.00771 0.01022 0.93619 16 1PZ 0.28015 0.16042 0.00486 0.03719 -0.00652 17 5 C 1S 0.01505 -0.00777 0.27228 -0.28807 -0.34799 18 1PX 0.01707 -0.01611 0.29146 -0.13173 -0.37383 19 1PY 0.03065 -0.02063 0.37178 -0.37637 -0.32168 20 1PZ 0.01174 0.01342 0.11113 -0.20644 -0.08858 21 6 C 1S 0.01123 0.00697 -0.00158 0.00016 0.00255 22 1PX 0.01901 0.04257 -0.01327 0.02352 0.01563 23 1PY -0.00553 -0.00371 -0.00784 -0.01035 0.01218 24 1PZ -0.00921 -0.07949 -0.01109 -0.01782 0.01680 25 7 H 1S -0.02478 -0.00118 -0.01616 0.01312 -0.02240 26 8 H 1S 0.00511 -0.04462 0.00630 -0.00515 -0.00193 27 9 H 1S 0.00598 0.01549 0.04028 -0.01179 0.05549 28 10 C 1S 0.37540 0.05381 -0.01109 0.00667 -0.01511 29 1PX -0.48416 -0.41451 0.00454 0.02912 0.00730 30 1PY -0.23769 0.12564 0.02004 -0.03484 0.02288 31 1PZ 0.08031 0.52123 -0.01529 -0.02115 -0.00497 32 11 C 1S 0.01571 -0.01087 0.31747 0.43571 -0.09411 33 1PX -0.02228 0.03072 -0.43726 -0.18507 0.04748 34 1PY 0.02478 -0.01224 0.10015 0.09019 0.10728 35 1PZ -0.02638 -0.02399 -0.25050 -0.60437 0.15596 36 12 H 1S -0.05278 0.02685 -0.01492 0.01877 0.00814 37 13 H 1S -0.00193 -0.00378 0.05109 -0.04535 -0.05438 38 14 H 1S 0.01403 -0.02332 -0.00579 -0.02268 0.01951 39 15 O 1S 0.01744 0.04168 -0.00192 -0.00357 -0.00044 40 1PX -0.01337 -0.03466 0.01629 0.07858 -0.02126 41 1PY 0.00793 0.01585 0.00569 -0.01705 0.00705 42 1PZ 0.00655 0.01391 -0.00498 -0.03634 0.00944 43 16 H 1S -0.00907 -0.01507 0.05242 -0.01763 0.06871 44 17 H 1S -0.06353 0.02917 -0.00486 -0.01401 -0.01345 45 18 O 1S -0.00013 -0.00234 -0.00031 0.00455 -0.00041 46 1PX 0.00494 0.02706 0.01394 0.05915 -0.01243 47 1PY 0.01078 0.02440 -0.00090 0.02799 -0.00786 48 1PZ -0.01452 -0.04545 -0.00259 -0.00850 0.00278 49 19 S 1S 0.00268 0.01038 -0.00084 -0.04466 0.01458 50 1PX -0.00662 -0.04854 -0.02061 -0.09024 0.01644 51 1PY -0.01895 -0.05579 0.00026 -0.00045 0.00491 52 1PZ 0.02869 0.07917 0.00219 0.01077 -0.00051 53 1D 0 0.00671 0.01724 -0.00214 0.00032 -0.00039 54 1D+1 -0.00119 -0.00426 -0.00462 -0.02391 0.00483 55 1D-1 0.00295 0.00498 0.00060 0.00301 0.00006 56 1D+2 0.00451 0.01605 0.00210 -0.01576 0.00612 57 1D-2 -0.00292 -0.01453 0.00118 0.00492 -0.00191 16 17 18 19 20 16 1PZ 0.89580 17 5 C 1S -0.11911 1.11287 18 1PX -0.22136 0.02073 1.01195 19 1PY -0.10607 -0.05818 -0.02752 1.06279 20 1PZ 0.19859 0.02967 -0.02415 -0.02335 1.04644 21 6 C 1S 0.00171 0.31527 -0.39966 0.08912 -0.29331 22 1PX -0.01912 0.40843 -0.11693 0.00181 -0.68841 23 1PY 0.00373 -0.06263 -0.00171 0.13845 0.19627 24 1PZ 0.03447 0.29623 -0.68597 0.19755 0.38163 25 7 H 1S -0.00643 0.00366 0.00329 0.00508 0.00028 26 8 H 1S -0.00424 0.03918 -0.04348 0.00967 -0.03145 27 9 H 1S -0.01830 0.00784 0.00015 0.00245 -0.00079 28 10 C 1S -0.00595 0.02043 0.02072 0.02637 0.00421 29 1PX -0.04292 -0.02198 0.00030 -0.03734 -0.03913 30 1PY 0.01283 -0.02202 -0.03373 -0.01963 0.01173 31 1PZ 0.03879 0.00361 -0.02125 0.01453 0.03782 32 11 C 1S 0.21926 -0.02073 -0.01614 0.00018 -0.00878 33 1PX -0.66336 0.02308 0.00629 0.03047 0.02366 34 1PY 0.11514 0.02178 0.00381 0.00192 -0.00189 35 1PZ 0.40302 0.00596 0.02646 0.00962 -0.02327 36 12 H 1S 0.01187 0.56846 0.17013 -0.71928 0.29840 37 13 H 1S -0.02008 -0.02013 0.01486 -0.00786 0.01030 38 14 H 1S 0.02339 0.05135 0.05205 0.04575 0.00952 39 15 O 1S 0.00254 0.00091 -0.00265 0.00279 0.00584 40 1PX -0.10270 -0.00169 0.00122 -0.00437 -0.00547 41 1PY 0.03316 -0.00046 -0.00234 -0.00007 0.00227 42 1PZ 0.05197 -0.00027 0.00212 -0.00080 -0.00366 43 16 H 1S -0.01696 -0.00798 -0.00780 -0.01271 -0.00249 44 17 H 1S 0.01010 -0.01886 -0.01215 -0.01808 -0.00405 45 18 O 1S -0.00704 0.00009 -0.00033 0.00063 0.00087 46 1PX -0.07120 0.00200 -0.00628 0.00273 0.01033 47 1PY -0.04579 0.00117 -0.00340 0.00294 0.00701 48 1PZ 0.00984 -0.00213 0.00780 -0.00539 -0.01476 49 19 S 1S 0.07332 0.00112 -0.00326 0.00407 0.00774 50 1PX 0.10795 -0.00342 0.01184 -0.00901 -0.02286 51 1PY 0.00334 -0.00074 0.00526 -0.00414 -0.01031 52 1PZ -0.01335 0.00449 -0.01434 0.01312 0.03017 53 1D 0 -0.00426 0.00143 -0.00301 0.00283 0.00673 54 1D+1 0.02438 -0.00006 0.00197 -0.00011 -0.00226 55 1D-1 -0.00422 0.00056 0.00077 -0.00005 -0.00053 56 1D+2 0.03088 -0.00019 -0.00170 0.00046 0.00215 57 1D-2 -0.00535 -0.00061 0.00106 -0.00095 -0.00230 21 22 23 24 25 21 6 C 1S 1.10846 22 1PX -0.04789 0.99566 23 1PY -0.04681 0.04577 1.01356 24 1PZ -0.01947 0.02573 0.01081 0.95094 25 7 H 1S -0.00220 -0.00372 -0.00133 0.00675 0.84505 26 8 H 1S -0.01831 0.00173 -0.01966 0.00605 0.01125 27 9 H 1S 0.04845 -0.01177 0.06828 -0.02683 0.00433 28 10 C 1S 0.00398 -0.00157 0.00172 0.00510 0.55789 29 1PX -0.00445 -0.01654 0.00447 0.02486 0.59295 30 1PY -0.00671 0.00926 -0.00774 -0.01608 -0.02230 31 1PZ -0.00034 0.01528 -0.00617 -0.02372 0.54549 32 11 C 1S 0.02302 0.01622 0.00098 0.03525 0.00228 33 1PX -0.02578 -0.09463 0.03146 0.07399 -0.00413 34 1PY -0.00014 0.01091 -0.00229 -0.01041 0.01351 35 1PZ -0.01160 0.08315 -0.03519 -0.15235 -0.00003 36 12 H 1S -0.01527 -0.00956 -0.00466 -0.00813 -0.00283 37 13 H 1S 0.57073 -0.49974 -0.59553 -0.18410 0.00047 38 14 H 1S -0.00645 -0.00239 -0.00272 -0.01532 0.04383 39 15 O 1S -0.00006 0.00138 -0.00065 -0.00243 -0.00251 40 1PX 0.00050 -0.02935 0.01182 0.04386 -0.00256 41 1PY 0.00037 0.00975 -0.00357 -0.01330 0.02232 42 1PZ 0.00013 0.01446 -0.00557 -0.02081 0.02422 43 16 H 1S -0.00149 0.00075 -0.00012 -0.00438 -0.00380 44 17 H 1S 0.00478 0.00729 0.00050 0.00051 0.00027 45 18 O 1S -0.00002 -0.00237 0.00091 0.00334 0.00124 46 1PX -0.00027 -0.01756 0.00667 0.02552 -0.00606 47 1PY -0.00037 -0.01255 0.00471 0.01726 -0.00903 48 1PZ 0.00020 -0.00045 0.00036 0.00134 0.01162 49 19 S 1S 0.00033 0.02092 -0.00815 -0.02988 0.00910 50 1PX -0.00006 0.02311 -0.00894 -0.03486 0.00963 51 1PY -0.00008 -0.00033 0.00025 0.00082 0.02723 52 1PZ -0.00028 -0.00325 0.00081 0.00305 -0.02178 53 1D 0 -0.00024 -0.00066 0.00014 0.00032 -0.00321 54 1D+1 -0.00016 0.00502 -0.00211 -0.00797 0.00011 55 1D-1 -0.00010 -0.00139 0.00052 0.00176 -0.00343 56 1D+2 0.00023 0.01014 -0.00381 -0.01416 -0.00250 57 1D-2 0.00019 -0.00190 0.00087 0.00311 0.00454 26 27 28 29 30 26 8 H 1S 0.84730 27 9 H 1S -0.01445 0.85483 28 10 C 1S -0.00652 -0.01157 1.13434 29 1PX 0.00731 0.00704 0.02697 0.97489 30 1PY 0.00647 0.00924 0.05531 0.00218 1.03781 31 1PZ 0.00270 -0.00480 0.02504 0.11767 -0.07538 32 11 C 1S 0.00525 -0.00782 -0.02191 -0.02776 0.01808 33 1PX -0.00713 0.01032 -0.01195 -0.11607 0.06087 34 1PY 0.00092 -0.00489 -0.01728 -0.00205 -0.00734 35 1PZ -0.00175 0.00425 0.00805 0.14235 -0.09683 36 12 H 1S -0.01209 0.01138 -0.00681 0.00700 0.00697 37 13 H 1S -0.01111 -0.01408 0.00545 -0.00589 -0.00415 38 14 H 1S 0.00073 -0.00308 0.00229 0.01257 -0.01573 39 15 O 1S -0.00007 -0.00048 -0.01280 0.01534 -0.01476 40 1PX -0.00115 0.00024 -0.02556 -0.13456 0.08656 41 1PY 0.00020 -0.00012 0.01720 0.08508 -0.03840 42 1PZ 0.00028 -0.00050 0.00047 0.06595 -0.04433 43 16 H 1S -0.00394 0.01962 0.55460 -0.11090 0.69071 44 17 H 1S -0.00022 0.00920 0.00914 0.01080 -0.00529 45 18 O 1S -0.00011 0.00001 0.00048 -0.00465 0.00198 46 1PX 0.00003 0.00011 -0.00373 -0.03001 0.01879 47 1PY -0.00056 -0.00020 -0.01019 -0.03108 0.01374 48 1PZ -0.00002 0.00038 0.00995 0.00297 0.00132 49 19 S 1S 0.00066 -0.00025 0.00741 0.05697 -0.03311 50 1PX -0.00054 -0.00029 0.00856 0.04944 -0.03122 51 1PY 0.00016 0.00058 0.02193 0.02687 -0.01055 52 1PZ -0.00037 -0.00097 -0.02272 -0.02917 0.00559 53 1D 0 0.00000 -0.00018 -0.00307 0.00123 -0.00188 54 1D+1 0.00001 0.00001 0.00133 0.00831 -0.00529 55 1D-1 -0.00015 -0.00017 -0.00524 -0.00390 -0.00078 56 1D+2 0.00029 -0.00013 -0.00105 0.02924 -0.01926 57 1D-2 -0.00019 0.00003 0.00253 -0.00174 0.00116 31 32 33 34 35 31 1PZ 1.00375 32 11 C 1S 0.00885 1.12707 33 1PX 0.10949 0.06306 1.08771 34 1PY -0.02314 -0.01349 0.02124 1.16779 35 1PZ -0.18554 0.01265 -0.04393 0.00406 1.12362 36 12 H 1S -0.00283 -0.01053 0.01046 -0.00638 0.00136 37 13 H 1S 0.00052 -0.00750 0.01096 0.00034 0.00584 38 14 H 1S -0.00134 0.55325 0.42867 0.59573 0.32892 39 15 O 1S -0.02925 0.00361 0.01615 -0.00698 -0.02086 40 1PX 0.13530 0.02632 0.02290 0.00129 -0.03020 41 1PY -0.07679 0.00327 0.02035 0.00388 -0.04442 42 1PZ -0.07263 -0.03044 -0.03416 -0.01282 0.01965 43 16 H 1S -0.41235 0.00774 0.00492 0.00565 0.00145 44 17 H 1S -0.00166 0.55183 0.16437 -0.75382 0.24461 45 18 O 1S 0.00332 0.00441 0.00567 0.00763 0.00110 46 1PX 0.03128 0.03495 0.05833 0.00695 -0.08129 47 1PY 0.01795 0.01957 0.02317 0.01011 -0.00275 48 1PZ 0.01052 -0.02420 -0.05371 0.01040 0.07557 49 19 S 1S -0.05913 0.00139 0.04031 -0.00511 -0.07673 50 1PX -0.05202 -0.06946 -0.11807 -0.00996 0.18561 51 1PY -0.00871 -0.01774 -0.04654 0.02448 0.06568 52 1PZ -0.00847 0.07046 0.15536 0.01058 -0.18088 53 1D 0 -0.00366 0.01413 0.03429 0.00619 -0.03125 54 1D+1 -0.00933 -0.01706 -0.02623 -0.00378 0.04096 55 1D-1 -0.00756 -0.00131 -0.00504 0.01145 0.01143 56 1D+2 -0.03024 -0.00037 0.00961 -0.00033 -0.03147 57 1D-2 0.00332 0.00115 -0.00227 -0.00158 0.00153 36 37 38 39 40 36 12 H 1S 0.83933 37 13 H 1S -0.01473 0.85671 38 14 H 1S 0.00415 0.01081 0.82808 39 15 O 1S -0.00025 0.00031 -0.00070 1.88131 40 1PX 0.00122 -0.00068 0.02087 -0.03716 1.62179 41 1PY -0.00022 -0.00025 -0.00536 0.23890 0.03149 42 1PZ -0.00074 -0.00011 -0.01723 -0.02848 0.05004 43 16 H 1S 0.00957 -0.00074 -0.00095 0.00350 -0.00664 44 17 H 1S 0.01888 -0.00419 0.01048 0.00484 0.00477 45 18 O 1S 0.00023 0.00009 0.00967 0.04666 0.04957 46 1PX -0.00033 0.00002 0.01729 0.05587 -0.23516 47 1PY -0.00002 0.00046 0.02214 -0.01405 0.04737 48 1PZ 0.00052 -0.00041 0.00097 0.09815 0.13875 49 19 S 1S -0.00028 0.00023 -0.00648 0.05596 -0.00269 50 1PX -0.00174 -0.00048 -0.02323 -0.09416 0.53469 51 1PY -0.00019 -0.00035 0.01132 0.33208 0.25158 52 1PZ 0.00010 0.00124 0.04213 -0.06358 -0.10461 53 1D 0 0.00007 0.00031 0.01135 -0.06115 -0.06842 54 1D+1 -0.00017 0.00018 -0.00750 -0.00049 0.01062 55 1D-1 0.00008 0.00009 0.00838 0.00567 0.02633 56 1D+2 -0.00028 -0.00012 -0.00945 -0.11071 -0.18725 57 1D-2 0.00011 -0.00013 0.00026 -0.03201 0.23839 41 42 43 44 45 41 1PY 1.42635 42 1PZ -0.02049 1.70424 43 16 H 1S 0.00475 0.00582 0.85117 44 17 H 1S -0.01291 0.00135 0.00442 0.82829 45 18 O 1S -0.03023 0.09508 0.00117 -0.00046 1.87367 46 1PX -0.14354 0.07744 0.00285 0.00181 -0.02875 47 1PY 0.16069 0.23461 0.00099 0.00423 -0.21633 48 1PZ -0.12096 -0.03203 -0.00029 -0.00616 -0.14456 49 19 S 1S -0.19089 -0.05578 0.00332 0.00096 0.06599 50 1PX 0.33781 -0.08511 -0.00659 -0.00621 -0.06184 51 1PY -0.57359 0.14011 0.00697 -0.01422 -0.27768 52 1PZ 0.26881 0.48506 0.00413 0.01270 -0.22605 53 1D 0 0.17643 -0.06672 -0.00148 -0.00035 -0.02202 54 1D+1 0.00794 -0.03286 -0.00039 -0.00046 0.00894 55 1D-1 0.03697 0.33264 0.00219 -0.00549 0.09017 56 1D+2 0.26345 -0.16273 -0.00386 -0.00640 -0.08952 57 1D-2 0.15349 -0.02440 -0.00109 0.00079 0.01189 46 47 48 49 50 46 1PX 1.63095 47 1PY -0.00080 1.46458 48 1PZ 0.02882 -0.10472 1.64087 49 19 S 1S -0.03376 0.19146 0.05131 1.88187 50 1PX 0.58740 -0.20145 -0.18321 0.15671 0.81190 51 1PY -0.11434 -0.18818 -0.52170 -0.04065 -0.00440 52 1PZ -0.14826 -0.65534 0.07530 0.21270 0.05932 53 1D 0 -0.02775 0.09858 -0.24951 0.07477 0.04569 54 1D+1 -0.12874 0.02896 0.01086 0.01081 -0.04473 55 1D-1 0.09090 0.27441 0.06782 -0.08200 -0.03980 56 1D+2 -0.12945 -0.05502 -0.33963 0.15937 0.05824 57 1D-2 -0.25712 0.06486 0.03821 0.01625 0.01493 51 52 53 54 55 51 1PY 0.77258 52 1PZ -0.02728 0.86290 53 1D 0 -0.03457 0.00128 0.07300 54 1D+1 -0.00074 -0.02626 0.00185 0.01332 55 1D-1 -0.07143 -0.06862 -0.01448 -0.00543 0.12484 56 1D+2 -0.04122 0.12779 0.10471 0.00738 -0.07814 57 1D-2 -0.04218 0.00600 0.01213 0.02071 0.00048 56 57 56 1D+2 0.19754 57 1D-2 0.01469 0.08218 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10626 2 1PX 0.00000 1.05952 3 1PY 0.00000 0.00000 0.98349 4 1PZ 0.00000 0.00000 0.00000 1.04943 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11035 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96608 7 1PY 0.00000 1.04737 8 1PZ 0.00000 0.00000 0.96980 9 3 C 1S 0.00000 0.00000 0.00000 1.08772 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99970 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97859 12 1PZ 0.00000 1.03944 13 4 C 1S 0.00000 0.00000 1.09122 14 1PX 0.00000 0.00000 0.00000 0.90475 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93619 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.89580 17 5 C 1S 0.00000 1.11287 18 1PX 0.00000 0.00000 1.01195 19 1PY 0.00000 0.00000 0.00000 1.06279 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04644 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10846 22 1PX 0.00000 0.99566 23 1PY 0.00000 0.00000 1.01356 24 1PZ 0.00000 0.00000 0.00000 0.95094 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84505 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84730 27 9 H 1S 0.00000 0.85483 28 10 C 1S 0.00000 0.00000 1.13434 29 1PX 0.00000 0.00000 0.00000 0.97489 30 1PY 0.00000 0.00000 0.00000 0.00000 1.03781 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.00375 32 11 C 1S 0.00000 1.12707 33 1PX 0.00000 0.00000 1.08771 34 1PY 0.00000 0.00000 0.00000 1.16779 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.12362 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83933 37 13 H 1S 0.00000 0.85671 38 14 H 1S 0.00000 0.00000 0.82808 39 15 O 1S 0.00000 0.00000 0.00000 1.88131 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62179 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42635 42 1PZ 0.00000 1.70424 43 16 H 1S 0.00000 0.00000 0.85117 44 17 H 1S 0.00000 0.00000 0.00000 0.82829 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87367 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.63095 47 1PY 0.00000 1.46458 48 1PZ 0.00000 0.00000 1.64087 49 19 S 1S 0.00000 0.00000 0.00000 1.88187 50 1PX 0.00000 0.00000 0.00000 0.00000 0.81190 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.77258 52 1PZ 0.00000 0.86290 53 1D 0 0.00000 0.00000 0.07300 54 1D+1 0.00000 0.00000 0.00000 0.01332 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.12484 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.19754 57 1D-2 0.00000 0.08218 Gross orbital populations: 1 1 1 C 1S 1.10626 2 1PX 1.05952 3 1PY 0.98349 4 1PZ 1.04943 5 2 C 1S 1.11035 6 1PX 0.96608 7 1PY 1.04737 8 1PZ 0.96980 9 3 C 1S 1.08772 10 1PX 0.99970 11 1PY 0.97859 12 1PZ 1.03944 13 4 C 1S 1.09122 14 1PX 0.90475 15 1PY 0.93619 16 1PZ 0.89580 17 5 C 1S 1.11287 18 1PX 1.01195 19 1PY 1.06279 20 1PZ 1.04644 21 6 C 1S 1.10846 22 1PX 0.99566 23 1PY 1.01356 24 1PZ 0.95094 25 7 H 1S 0.84505 26 8 H 1S 0.84730 27 9 H 1S 0.85483 28 10 C 1S 1.13434 29 1PX 0.97489 30 1PY 1.03781 31 1PZ 1.00375 32 11 C 1S 1.12707 33 1PX 1.08771 34 1PY 1.16779 35 1PZ 1.12362 36 12 H 1S 0.83933 37 13 H 1S 0.85671 38 14 H 1S 0.82808 39 15 O 1S 1.88131 40 1PX 1.62179 41 1PY 1.42635 42 1PZ 1.70424 43 16 H 1S 0.85117 44 17 H 1S 0.82829 45 18 O 1S 1.87367 46 1PX 1.63095 47 1PY 1.46458 48 1PZ 1.64087 49 19 S 1S 1.88187 50 1PX 0.81190 51 1PY 0.77258 52 1PZ 0.86290 53 1D 0 0.07300 54 1D+1 0.01332 55 1D-1 0.12484 56 1D+2 0.19754 57 1D-2 0.08218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.105456 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.827970 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.234044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.068624 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.845048 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847298 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.506192 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856708 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828082 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633684 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851167 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828288 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610066 19 S 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.820120 Mulliken charges: 1 1 C -0.198703 2 C -0.093596 3 C -0.105456 4 C 0.172030 5 C -0.234044 6 C -0.068624 7 H 0.154952 8 H 0.152702 9 H 0.145170 10 C -0.150797 11 C -0.506192 12 H 0.160673 13 H 0.143292 14 H 0.171918 15 O -0.633684 16 H 0.148833 17 H 0.171712 18 O -0.610066 19 S 1.179880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046001 2 C 0.051574 3 C -0.105456 4 C 0.172030 5 C -0.073371 6 C 0.074668 10 C 0.152988 11 C -0.162563 15 O -0.633684 18 O -0.610066 19 S 1.179880 APT charges: 1 1 C -0.198703 2 C -0.093596 3 C -0.105456 4 C 0.172030 5 C -0.234044 6 C -0.068624 7 H 0.154952 8 H 0.152702 9 H 0.145170 10 C -0.150797 11 C -0.506192 12 H 0.160673 13 H 0.143292 14 H 0.171918 15 O -0.633684 16 H 0.148833 17 H 0.171712 18 O -0.610066 19 S 1.179880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046001 2 C 0.051574 3 C -0.105456 4 C 0.172030 5 C -0.073371 6 C 0.074668 10 C 0.152988 11 C -0.162563 15 O -0.633684 18 O -0.610066 19 S 1.179880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3980 Y= 1.1750 Z= 2.2777 Tot= 2.5937 N-N= 3.398532437986D+02 E-N=-6.082755309452D+02 KE=-3.437765014186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171689 -0.908111 2 O -1.097729 -1.016152 3 O -1.087798 -0.961004 4 O -1.015898 -1.018584 5 O -0.990187 -1.005366 6 O -0.903157 -0.911261 7 O -0.843718 -0.859430 8 O -0.771352 -0.777483 9 O -0.743093 -0.654959 10 O -0.714463 -0.683289 11 O -0.632242 -0.623468 12 O -0.610234 -0.581385 13 O -0.591867 -0.610435 14 O -0.561833 -0.444823 15 O -0.541616 -0.401670 16 O -0.535610 -0.429920 17 O -0.527114 -0.523609 18 O -0.519676 -0.440121 19 O -0.508933 -0.525452 20 O -0.494874 -0.484925 21 O -0.480385 -0.448987 22 O -0.452525 -0.442998 23 O -0.438791 -0.324939 24 O -0.432421 -0.398703 25 O -0.426020 -0.319220 26 O -0.400593 -0.391129 27 O -0.382503 -0.376789 28 O -0.343215 -0.282045 29 O -0.313178 -0.342568 30 V -0.034045 -0.297128 31 V -0.008365 -0.159273 32 V 0.021870 -0.130257 33 V 0.033932 -0.269646 34 V 0.043291 -0.216353 35 V 0.093529 -0.230977 36 V 0.106122 -0.034059 37 V 0.140190 -0.218552 38 V 0.142956 -0.213166 39 V 0.156880 -0.230281 40 V 0.168793 -0.198511 41 V 0.183960 -0.209544 42 V 0.190294 -0.207246 43 V 0.195477 -0.214016 44 V 0.207854 -0.222916 45 V 0.210017 -0.235066 46 V 0.214503 -0.243291 47 V 0.216565 -0.234656 48 V 0.217571 -0.262143 49 V 0.224158 -0.221488 50 V 0.224793 -0.221831 51 V 0.226543 -0.231362 52 V 0.233619 -0.241462 53 V 0.290215 -0.061093 54 V 0.299603 -0.120844 55 V 0.305070 -0.093664 56 V 0.311113 -0.102551 57 V 0.341431 -0.039747 Total kinetic energy from orbitals=-3.437765014186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.735 6.774 123.947 22.709 1.548 48.748 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 -0.000003352 0.000032594 0.000005894 2 6 0.000029575 -0.000019494 0.000016826 3 6 -0.000028103 -0.000022847 -0.000018842 4 6 0.000004927 -0.000000983 0.000004955 5 6 0.000023699 -0.000002426 0.000010004 6 6 -0.000019810 -0.000026708 -0.000020209 7 1 0.000008807 -0.000000824 -0.000006936 8 1 0.000000795 -0.000008265 -0.000004531 9 1 -0.000006592 0.000006513 -0.000000110 10 6 0.003566459 0.001940794 -0.002067880 11 6 0.001571886 -0.000322189 -0.001996070 12 1 -0.000007472 0.000004687 -0.000002439 13 1 -0.000000177 0.000009347 0.000003722 14 1 -0.000004902 -0.000011159 -0.000002549 15 8 -0.003569829 -0.001945204 0.002055258 16 1 0.000005034 0.000007533 0.000005743 17 1 -0.000003284 0.000007270 -0.000006738 18 8 0.000010982 -0.000007227 0.000005436 19 16 -0.001578643 0.000358588 0.002018465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569829 RMS 0.000980292 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 0.006542599 RMS 0.001411836 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 --- -0.01104 0.00377 0.00523 0.00815 0.01028 Eigenvalues --- 0.01315 0.01799 0.01900 0.02244 0.02297 Eigenvalues --- 0.02457 0.02515 0.02820 0.03019 0.03050 Eigenvalues --- 0.03404 0.05578 0.06924 0.08114 0.08483 Eigenvalues --- 0.09264 0.10359 0.10775 0.10936 0.11144 Eigenvalues --- 0.11249 0.12905 0.14721 0.14866 0.16448 Eigenvalues --- 0.17841 0.23181 0.25872 0.26235 0.26497 Eigenvalues --- 0.26811 0.27331 0.27474 0.27837 0.28023 Eigenvalues --- 0.32556 0.39746 0.40977 0.44363 0.45133 Eigenvalues --- 0.49550 0.58833 0.64945 0.69650 0.71204 Eigenvalues --- 0.82399 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.72856 0.31548 -0.31071 -0.25050 0.23453 R14 D14 D22 A29 D25 1 -0.17946 -0.11904 -0.11520 -0.11137 0.09194 RFO step: Lambda0=2.186236123D-03 Lambda=-4.19619164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04879505 RMS(Int)= 0.00777241 Iteration 2 RMS(Cart)= 0.02049874 RMS(Int)= 0.00050028 Iteration 3 RMS(Cart)= 0.00012302 RMS(Int)= 0.00049236 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00049236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55313 -0.00012 0.00000 0.00574 0.00572 2.55885 R2 2.74415 -0.00023 0.00000 -0.00804 -0.00805 2.73610 R3 2.05598 0.00000 0.00000 -0.00050 -0.00050 2.05549 R4 2.76681 0.00016 0.00000 -0.01054 -0.01054 2.75627 R5 2.06059 0.00000 0.00000 -0.00010 -0.00010 2.06049 R6 2.77709 0.00098 0.00000 -0.02232 -0.02231 2.75478 R7 2.56856 0.00100 0.00000 0.02171 0.02171 2.59028 R8 2.76822 0.00009 0.00000 -0.00958 -0.00956 2.75865 R9 2.57831 -0.00021 0.00000 0.02250 0.02250 2.60081 R10 2.55387 -0.00016 0.00000 0.00579 0.00579 2.55966 R11 2.05935 0.00000 0.00000 -0.00045 -0.00045 2.05890 R12 2.05978 -0.00001 0.00000 0.00034 0.00034 2.06011 R13 2.04783 0.00000 0.00000 0.00179 0.00227 2.05011 R14 4.09644 0.00099 0.00000 -0.03404 -0.03426 4.06218 R15 4.13727 0.00557 0.00000 -0.27508 -0.27511 3.86216 R16 2.04606 0.00001 0.00000 0.00145 0.00145 2.04751 R17 2.04657 0.00000 0.00000 0.00170 0.00170 2.04827 R18 2.04477 0.00000 0.00000 0.00161 0.00161 2.04638 R19 2.71997 -0.00027 0.00000 0.02968 0.02968 2.74965 R20 2.68628 0.00001 0.00000 0.01080 0.01080 2.69707 A1 2.10009 0.00000 0.00000 -0.00258 -0.00265 2.09744 A2 2.12859 0.00001 0.00000 -0.00140 -0.00136 2.12723 A3 2.05448 -0.00001 0.00000 0.00397 0.00401 2.05849 A4 2.12648 0.00039 0.00000 -0.00333 -0.00340 2.12308 A5 2.11923 -0.00018 0.00000 -0.00161 -0.00159 2.11764 A6 2.03746 -0.00020 0.00000 0.00490 0.00492 2.04238 A7 2.05641 -0.00047 0.00000 0.00613 0.00593 2.06234 A8 2.10269 -0.00210 0.00000 -0.00005 -0.00020 2.10249 A9 2.11915 0.00263 0.00000 -0.00913 -0.00926 2.10990 A10 2.04913 -0.00016 0.00000 0.00310 0.00291 2.05204 A11 2.12801 0.00125 0.00000 -0.00734 -0.00750 2.12051 A12 2.10129 -0.00101 0.00000 0.00105 0.00087 2.10216 A13 2.12493 0.00028 0.00000 -0.00299 -0.00301 2.12193 A14 2.03917 -0.00015 0.00000 0.00417 0.00418 2.04335 A15 2.11908 -0.00013 0.00000 -0.00118 -0.00117 2.11790 A16 2.10915 -0.00004 0.00000 -0.00050 -0.00055 2.10859 A17 2.05110 0.00001 0.00000 0.00302 0.00304 2.05414 A18 2.12293 0.00003 0.00000 -0.00252 -0.00250 2.12044 A19 2.17070 -0.00054 0.00000 -0.00652 -0.00769 2.16301 A20 1.68626 0.00654 0.00000 0.02567 0.02569 1.71195 A21 2.13806 -0.00049 0.00000 -0.00638 -0.00692 2.13114 A22 1.97165 0.00096 0.00000 0.00800 0.00749 1.97914 A23 1.78594 -0.00450 0.00000 -0.06844 -0.06847 1.71747 A24 2.15215 0.00001 0.00000 -0.00963 -0.01142 2.14073 A25 2.12838 0.00000 0.00000 -0.01319 -0.01499 2.11339 A26 1.96692 -0.00001 0.00000 -0.00491 -0.00685 1.96008 A27 1.98977 0.00293 0.00000 -0.00531 -0.00340 1.98637 A28 2.11177 0.00426 0.00000 0.01634 0.01498 2.12675 A29 2.30502 -0.00001 0.00000 -0.03789 -0.03789 2.26713 D1 -0.01672 0.00028 0.00000 -0.00976 -0.00973 -0.02645 D2 3.13181 0.00000 0.00000 -0.00267 -0.00270 3.12911 D3 3.13111 0.00024 0.00000 -0.00826 -0.00820 3.12290 D4 -0.00355 -0.00004 0.00000 -0.00117 -0.00117 -0.00472 D5 0.00238 0.00023 0.00000 -0.00865 -0.00858 -0.00620 D6 -3.13524 -0.00009 0.00000 -0.00752 -0.00746 3.14048 D7 3.13800 0.00027 0.00000 -0.01010 -0.01006 3.12794 D8 0.00038 -0.00005 0.00000 -0.00897 -0.00895 -0.00857 D9 0.01575 -0.00073 0.00000 0.03289 0.03293 0.04869 D10 3.05236 0.00015 0.00000 -0.00008 -0.00022 3.05214 D11 -3.13247 -0.00046 0.00000 0.02609 0.02617 -3.10630 D12 -0.09587 0.00042 0.00000 -0.00688 -0.00698 -0.10285 D13 -0.00111 0.00067 0.00000 -0.03719 -0.03727 -0.03838 D14 3.03612 0.00148 0.00000 -0.07193 -0.07194 2.96418 D15 -3.03667 0.00008 0.00000 -0.00448 -0.00456 -3.04123 D16 0.00056 0.00089 0.00000 -0.03921 -0.03922 -0.03866 D17 2.96949 0.00044 0.00000 -0.10963 -0.10967 2.85982 D18 -1.99219 0.00252 0.00000 0.03381 0.03377 -1.95842 D19 -0.08645 0.00148 0.00000 -0.03454 -0.03461 -0.12106 D20 -0.28092 0.00115 0.00000 -0.14285 -0.14279 -0.42371 D21 1.04059 0.00323 0.00000 0.00059 0.00066 1.04124 D22 2.94633 0.00219 0.00000 -0.06776 -0.06773 2.87860 D23 -0.01273 -0.00019 0.00000 0.02074 0.02066 0.00793 D24 3.13157 0.00007 0.00000 0.01984 0.01980 -3.13181 D25 -3.05163 -0.00113 0.00000 0.05545 0.05547 -2.99617 D26 0.09267 -0.00087 0.00000 0.05455 0.05461 0.14728 D27 0.37525 -0.00045 0.00000 0.14180 0.14144 0.51669 D28 -3.07127 -0.00045 0.00000 0.02539 0.02564 -3.04564 D29 -2.87377 0.00044 0.00000 0.10615 0.10589 -2.76787 D30 -0.03711 0.00044 0.00000 -0.01027 -0.00991 -0.04702 D31 0.01258 -0.00027 0.00000 0.00253 0.00258 0.01516 D32 -3.13315 0.00007 0.00000 0.00137 0.00143 -3.13172 D33 -3.13185 -0.00055 0.00000 0.00347 0.00348 -3.12837 D34 0.00561 -0.00021 0.00000 0.00231 0.00233 0.00795 D35 -0.69943 0.00025 0.00000 -0.00787 -0.00850 -0.70793 D36 -2.88777 -0.00018 0.00000 0.01029 0.01026 -2.87751 D37 2.35312 0.00009 0.00000 0.00555 0.00452 2.35764 D38 1.80128 -0.00011 0.00000 -0.01462 -0.01358 1.78770 Item Value Threshold Converged? Maximum Force 0.006543 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.146131 0.001800 NO RMS Displacement 0.053374 0.001200 NO Predicted change in Energy= 1.061576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773719 0.094516 0.795015 2 6 0 1.945985 1.134486 0.536420 3 6 0 0.787913 0.991486 -0.338682 4 6 0 0.500005 -0.327374 -0.888956 5 6 0 1.422863 -1.411008 -0.564715 6 6 0 2.504321 -1.209094 0.225471 7 1 0 -0.815944 2.089013 -1.307709 8 1 0 3.648010 0.201080 1.433285 9 1 0 2.124451 2.121242 0.964620 10 6 0 -0.092487 2.029392 -0.501485 11 6 0 -0.678999 -0.589433 -1.548846 12 1 0 1.205142 -2.391107 -0.987874 13 1 0 3.197615 -2.017253 0.459319 14 1 0 -1.221344 0.169410 -2.100982 15 8 0 -1.705411 1.186892 0.428917 16 1 0 -0.027227 2.937416 0.086050 17 1 0 -0.925011 -1.591470 -1.877575 18 8 0 -1.831721 -1.327835 1.120570 19 16 0 -2.047673 -0.216207 0.251874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354087 0.000000 3 C 2.456267 1.458556 0.000000 4 C 2.860686 2.501918 1.457767 0.000000 5 C 2.437269 2.822357 2.495242 1.459816 0.000000 6 C 1.447880 2.429155 2.847258 2.456961 1.354516 7 H 4.613582 3.455458 2.171621 2.783164 4.220717 8 H 1.087718 2.138341 3.456120 3.947405 3.397368 9 H 2.134931 1.090363 2.182035 3.474232 3.912529 10 C 3.693209 2.456313 1.370715 2.460798 3.759872 11 C 4.228798 3.769718 2.472980 1.376292 2.461976 12 H 3.437652 3.911794 3.469505 2.183116 1.089523 13 H 2.179896 3.392046 3.936493 3.456969 2.136801 14 H 4.934869 4.233112 2.796180 2.163063 3.442335 15 O 4.624923 3.653355 2.616114 2.982222 4.185987 16 H 4.053395 2.710527 2.152090 3.447820 4.629800 17 H 4.864760 4.636899 3.460341 2.146154 2.696049 18 O 4.831060 4.547012 3.790929 3.236674 3.665982 19 S 4.861827 4.225476 3.138124 2.793655 3.760185 6 7 8 9 10 6 C 0.000000 7 H 4.924663 0.000000 8 H 2.180696 5.568144 0.000000 9 H 3.432460 3.716240 2.495576 0.000000 10 C 4.214222 1.084869 4.591011 2.659458 0.000000 11 C 3.696715 2.692763 5.314228 4.639461 2.880834 12 H 2.134766 4.925298 4.306861 5.001865 4.632627 13 H 1.090166 6.007700 2.464238 4.305130 5.303136 14 H 4.603611 2.116249 6.016864 4.939828 2.700415 15 O 4.848090 2.149615 5.535314 3.978421 2.043766 16 H 4.860218 1.812297 4.775976 2.463279 1.083495 17 H 4.040956 3.725936 5.923475 5.582250 3.961990 18 O 4.429059 4.313142 5.697616 5.250881 4.114240 19 S 4.659095 3.043600 5.831866 4.835110 3.071322 11 12 13 14 15 11 C 0.000000 12 H 2.666591 0.000000 13 H 4.593422 2.490800 0.000000 14 H 1.083898 3.699066 5.555522 0.000000 15 O 2.849631 4.825007 5.857229 2.769472 0.000000 16 H 3.941617 5.573617 5.923485 3.724362 2.449121 17 H 1.082896 2.443059 4.757983 1.799562 3.694350 18 O 2.999965 3.846898 5.119255 3.604539 2.611166 19 S 2.292414 4.104628 5.549760 2.523381 1.455051 16 17 18 19 16 H 0.000000 17 H 5.017234 0.000000 18 O 4.745397 3.143327 0.000000 19 S 3.749004 2.772412 1.427230 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 -2.767307 0.182379 -0.763238 2 6 0 -1.906195 1.190578 -0.488339 3 6 0 -0.742076 0.990698 0.367384 4 6 0 -0.486299 -0.350167 0.878991 5 6 0 -1.444586 -1.397482 0.538580 6 6 0 -2.529343 -1.143224 -0.231725 7 1 0 0.905260 2.014914 1.343704 8 1 0 -3.645926 0.331289 -1.386924 9 1 0 -2.060844 2.193163 -0.888087 10 6 0 0.170428 1.997856 0.545786 11 6 0 0.692570 -0.663889 1.516193 12 1 0 -1.250568 -2.394422 0.932948 13 1 0 -3.248958 -1.924361 -0.477570 14 1 0 1.263806 0.063883 2.080881 15 8 0 1.746215 1.133886 -0.427576 16 1 0 0.124637 2.922721 -0.016787 17 1 0 0.913050 -1.681058 1.815224 18 8 0 1.789904 -1.364133 -1.186640 19 16 0 2.049215 -0.282791 -0.291966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684179 0.8184996 0.6957320 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8180847387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.016299 -0.005893 0.011301 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.564833256880E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388079 -0.001629396 -0.000215677 2 6 -0.001215089 0.000643940 -0.001264896 3 6 0.003614158 -0.005057515 0.000421805 4 6 0.004692742 0.001648264 0.003143401 5 6 -0.001216225 0.000667511 -0.000910429 6 6 0.000947101 0.001042254 0.000848938 7 1 0.000397476 0.000179109 -0.000770454 8 1 -0.000031269 -0.000015113 0.000022249 9 1 0.000002560 -0.000008262 -0.000005447 10 6 -0.006382966 0.001235245 0.002048105 11 6 -0.004997032 0.000175360 0.000294328 12 1 -0.000036688 -0.000004580 0.000052114 13 1 -0.000024680 0.000002762 0.000032542 14 1 0.000347247 0.000119056 -0.000772781 15 8 0.002936689 0.005309565 -0.001122569 16 1 0.000528496 0.000546369 -0.000169262 17 1 0.000076766 -0.000196046 -0.000286823 18 8 0.000131507 -0.000554443 0.000324686 19 16 -0.000158872 -0.004104081 -0.001669829 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382966 RMS 0.001952095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004662300 RMS 0.001284581 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02969 0.00394 0.00563 0.00818 0.01031 Eigenvalues --- 0.01329 0.01798 0.01919 0.02247 0.02304 Eigenvalues --- 0.02462 0.02510 0.02828 0.03041 0.03074 Eigenvalues --- 0.03413 0.05578 0.06928 0.08123 0.08455 Eigenvalues --- 0.09246 0.10359 0.10775 0.10936 0.11144 Eigenvalues --- 0.11249 0.12901 0.14721 0.14861 0.16437 Eigenvalues --- 0.17829 0.23161 0.25847 0.26234 0.26493 Eigenvalues --- 0.26808 0.27315 0.27473 0.27833 0.28023 Eigenvalues --- 0.32282 0.39742 0.40969 0.44333 0.45003 Eigenvalues --- 0.49549 0.58816 0.64942 0.69648 0.71199 Eigenvalues --- 0.82383 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 0.71493 -0.31782 0.30983 0.25904 -0.24693 R14 A29 R19 D14 R9 1 0.16598 0.12749 -0.12387 0.10406 -0.10070 RFO step: Lambda0=1.122059517D-03 Lambda=-4.49653845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02765379 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00047795 RMS(Int)= 0.00010068 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00097 0.00000 -0.00138 -0.00139 2.55747 R2 2.73610 -0.00093 0.00000 0.00204 0.00204 2.73814 R3 2.05549 -0.00001 0.00000 0.00023 0.00023 2.05572 R4 2.75627 -0.00122 0.00000 0.00286 0.00286 2.75913 R5 2.06049 -0.00001 0.00000 0.00003 0.00003 2.06052 R6 2.75478 -0.00305 0.00000 0.00665 0.00665 2.76143 R7 2.59028 0.00378 0.00000 -0.00593 -0.00593 2.58435 R8 2.75865 -0.00104 0.00000 0.00225 0.00225 2.76090 R9 2.60081 0.00427 0.00000 -0.00591 -0.00591 2.59491 R10 2.55966 0.00093 0.00000 -0.00141 -0.00141 2.55825 R11 2.05890 -0.00001 0.00000 0.00016 0.00016 2.05907 R12 2.06011 -0.00001 0.00000 -0.00015 -0.00015 2.05996 R13 2.05011 0.00027 0.00000 -0.00106 -0.00090 2.04921 R14 4.06218 -0.00021 0.00000 0.02411 0.02396 4.08615 R15 3.86216 -0.00344 0.00000 0.14628 0.14636 4.00851 R16 2.04751 0.00040 0.00000 -0.00041 -0.00041 2.04710 R17 2.04827 0.00030 0.00000 -0.00055 -0.00055 2.04772 R18 2.04638 0.00025 0.00000 -0.00063 -0.00063 2.04575 R19 2.74965 0.00466 0.00000 -0.00863 -0.00863 2.74102 R20 2.69707 0.00065 0.00000 -0.00377 -0.00377 2.69330 A1 2.09744 -0.00025 0.00000 0.00110 0.00108 2.09852 A2 2.12723 0.00013 0.00000 0.00017 0.00018 2.12741 A3 2.05849 0.00012 0.00000 -0.00126 -0.00125 2.05724 A4 2.12308 -0.00039 0.00000 0.00107 0.00105 2.12413 A5 2.11764 0.00019 0.00000 0.00036 0.00037 2.11801 A6 2.04238 0.00020 0.00000 -0.00139 -0.00139 2.04100 A7 2.06234 0.00070 0.00000 -0.00203 -0.00209 2.06025 A8 2.10249 0.00206 0.00000 0.00068 0.00063 2.10312 A9 2.10990 -0.00281 0.00000 0.00354 0.00351 2.11340 A10 2.05204 0.00053 0.00000 -0.00006 -0.00012 2.05192 A11 2.12051 -0.00181 0.00000 0.00226 0.00221 2.12272 A12 2.10216 0.00124 0.00000 0.00009 0.00004 2.10220 A13 2.12193 -0.00035 0.00000 0.00065 0.00064 2.12257 A14 2.04335 0.00017 0.00000 -0.00100 -0.00100 2.04235 A15 2.11790 0.00018 0.00000 0.00036 0.00036 2.11826 A16 2.10859 -0.00026 0.00000 0.00001 0.00000 2.10860 A17 2.05414 0.00012 0.00000 -0.00078 -0.00077 2.05337 A18 2.12044 0.00013 0.00000 0.00076 0.00077 2.12121 A19 2.16301 -0.00008 0.00000 0.00155 0.00142 2.16443 A20 1.71195 -0.00385 0.00000 -0.00743 -0.00757 1.70437 A21 2.13114 0.00041 0.00000 0.00215 0.00203 2.13318 A22 1.97914 -0.00035 0.00000 -0.00061 -0.00060 1.97854 A23 1.71747 0.00297 0.00000 0.03969 0.03964 1.75711 A24 2.14073 -0.00027 0.00000 0.00359 0.00334 2.14407 A25 2.11339 -0.00004 0.00000 0.00634 0.00609 2.11948 A26 1.96008 0.00001 0.00000 0.00430 0.00404 1.96411 A27 1.98637 -0.00168 0.00000 0.00431 0.00475 1.99112 A28 2.12675 -0.00236 0.00000 -0.01039 -0.01068 2.11607 A29 2.26713 0.00017 0.00000 0.01379 0.01379 2.28092 D1 -0.02645 -0.00014 0.00000 0.00433 0.00434 -0.02211 D2 3.12911 -0.00008 0.00000 0.00068 0.00068 3.12979 D3 3.12290 -0.00006 0.00000 0.00410 0.00411 3.12702 D4 -0.00472 0.00000 0.00000 0.00045 0.00045 -0.00427 D5 -0.00620 -0.00008 0.00000 0.00528 0.00529 -0.00090 D6 3.14048 0.00010 0.00000 0.00499 0.00499 -3.13771 D7 3.12794 -0.00016 0.00000 0.00551 0.00552 3.13345 D8 -0.00857 0.00002 0.00000 0.00521 0.00522 -0.00335 D9 0.04869 0.00032 0.00000 -0.01780 -0.01779 0.03089 D10 3.05214 -0.00029 0.00000 0.00027 0.00025 3.05239 D11 -3.10630 0.00026 0.00000 -0.01428 -0.01427 -3.12057 D12 -0.10285 -0.00035 0.00000 0.00379 0.00377 -0.09908 D13 -0.03838 -0.00026 0.00000 0.02128 0.02126 -0.01712 D14 2.96418 -0.00049 0.00000 0.03993 0.03992 3.00410 D15 -3.04123 -0.00005 0.00000 0.00337 0.00336 -3.03787 D16 -0.03866 -0.00028 0.00000 0.02201 0.02202 -0.01665 D17 2.85982 -0.00071 0.00000 0.04194 0.04184 2.90166 D18 -1.95842 -0.00158 0.00000 -0.02717 -0.02710 -1.98551 D19 -0.12106 -0.00047 0.00000 0.01693 0.01693 -0.10413 D20 -0.42371 -0.00104 0.00000 0.06006 0.05998 -0.36373 D21 1.04124 -0.00191 0.00000 -0.00905 -0.00896 1.03229 D22 2.87860 -0.00080 0.00000 0.03505 0.03507 2.91367 D23 0.00793 0.00001 0.00000 -0.01254 -0.01255 -0.00462 D24 -3.13181 -0.00011 0.00000 -0.01234 -0.01235 3.13902 D25 -2.99617 0.00049 0.00000 -0.03116 -0.03116 -3.02732 D26 0.14728 0.00038 0.00000 -0.03097 -0.03096 0.11632 D27 0.51669 0.00083 0.00000 -0.05901 -0.05905 0.45764 D28 -3.04564 -0.00007 0.00000 -0.01658 -0.01655 -3.06218 D29 -2.76787 0.00053 0.00000 -0.03984 -0.03987 -2.80774 D30 -0.04702 -0.00037 0.00000 0.00259 0.00263 -0.04438 D31 0.01516 0.00015 0.00000 -0.00089 -0.00088 0.01427 D32 -3.13172 -0.00003 0.00000 -0.00059 -0.00058 -3.13230 D33 -3.12837 0.00028 0.00000 -0.00109 -0.00109 -3.12946 D34 0.00795 0.00009 0.00000 -0.00079 -0.00079 0.00716 D35 -0.70793 0.00045 0.00000 0.02180 0.02178 -0.68615 D36 -2.87751 0.00027 0.00000 0.01076 0.01064 -2.86686 D37 2.35764 -0.00014 0.00000 -0.02183 -0.02217 2.33547 D38 1.78770 0.00000 0.00000 -0.01493 -0.01459 1.77311 Item Value Threshold Converged? Maximum Force 0.004662 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.103205 0.001800 NO RMS Displacement 0.027597 0.001200 NO Predicted change in Energy= 3.548866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781517 0.097830 0.789660 2 6 0 1.960743 1.141123 0.526157 3 6 0 0.791202 0.998569 -0.336197 4 6 0 0.499778 -0.323785 -0.885568 5 6 0 1.415151 -1.411983 -0.550223 6 6 0 2.499118 -1.210816 0.235422 7 1 0 -0.835201 2.080387 -1.279465 8 1 0 3.661118 0.203740 1.420914 9 1 0 2.149855 2.130994 0.942471 10 6 0 -0.079235 2.040088 -0.503062 11 6 0 -0.662338 -0.578422 -1.571302 12 1 0 1.188042 -2.394653 -0.962572 13 1 0 3.185993 -2.021816 0.477839 14 1 0 -1.213524 0.190501 -2.099658 15 8 0 -1.760025 1.158019 0.443747 16 1 0 0.007718 2.961409 0.060059 17 1 0 -0.908895 -1.575295 -1.913940 18 8 0 -1.845444 -1.364151 1.123449 19 16 0 -2.071370 -0.247586 0.266984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353353 0.000000 3 C 2.457690 1.460069 0.000000 4 C 2.861902 2.504664 1.461286 0.000000 5 C 2.437577 2.823936 2.499176 1.461006 0.000000 6 C 1.448960 2.430225 2.850457 2.457805 1.353769 7 H 4.614375 3.458292 2.169163 2.778015 4.218119 8 H 1.087840 2.137886 3.457689 3.948698 3.397104 9 H 2.134503 1.090379 2.182502 3.477128 3.914155 10 C 3.691530 2.455390 1.367577 2.463628 3.761942 11 C 4.229846 3.773158 2.474907 1.373166 2.460363 12 H 3.438307 3.913450 3.473296 2.183606 1.089610 13 H 2.180306 3.392308 3.939595 3.458026 2.136514 14 H 4.931237 4.227831 2.789568 2.161922 3.446539 15 O 4.676458 3.721718 2.672545 3.011566 4.204120 16 H 4.052945 2.710165 2.150257 3.453814 4.634638 17 H 4.871133 4.644117 3.464733 2.146668 2.699552 18 O 4.863905 4.595673 3.829480 3.258616 3.665371 19 S 4.893160 4.272425 3.179788 2.818685 3.765564 6 7 8 9 10 6 C 0.000000 7 H 4.923879 0.000000 8 H 2.180964 5.570524 0.000000 9 H 3.433598 3.721575 2.495422 0.000000 10 C 4.214456 1.084394 4.589564 2.658321 0.000000 11 C 3.695806 2.680357 5.315770 4.644182 2.887515 12 H 2.134380 4.921374 4.306827 5.003574 4.635092 13 H 1.090085 6.007178 2.463378 4.305263 5.303107 14 H 4.604345 2.094639 6.013047 4.932786 2.693827 15 O 4.878019 2.162295 5.590554 4.059873 2.121214 16 H 4.862642 1.811362 4.775353 2.461096 1.083280 17 H 4.045634 3.711064 5.930534 5.590314 3.968616 18 O 4.437040 4.319656 5.733149 5.311422 4.165799 19 S 4.670992 3.055990 5.864868 4.892103 3.129701 11 12 13 14 15 11 C 0.000000 12 H 2.663298 0.000000 13 H 4.592605 2.491104 0.000000 14 H 1.083609 3.707224 5.558200 0.000000 15 O 2.877597 4.826003 5.880102 2.775547 0.000000 16 H 3.954834 5.579098 5.925243 3.719373 2.554280 17 H 1.082565 2.444094 4.763202 1.801479 3.708654 18 O 3.046112 3.823017 5.115143 3.633825 2.613548 19 S 2.339684 4.092123 5.552677 2.555154 1.450485 16 17 18 19 16 H 0.000000 17 H 5.031752 0.000000 18 O 4.824466 3.185505 0.000000 19 S 3.829239 2.805457 1.425235 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 -2.780352 0.141432 -0.770467 2 6 0 -1.942012 1.169770 -0.503501 3 6 0 -0.768115 1.001469 0.348228 4 6 0 -0.492321 -0.330323 0.882664 5 6 0 -1.426474 -1.401456 0.544178 6 6 0 -2.513338 -1.176567 -0.230962 7 1 0 0.881567 2.049748 1.288936 8 1 0 -3.663115 0.266539 -1.393743 9 1 0 -2.119468 2.166322 -0.908864 10 6 0 0.119107 2.028225 0.518156 11 6 0 0.671107 -0.608876 1.556777 12 1 0 -1.210950 -2.391337 0.945346 13 1 0 -3.214151 -1.974851 -0.475684 14 1 0 1.237828 0.146605 2.088082 15 8 0 1.779116 1.130345 -0.450209 16 1 0 0.041635 2.956129 -0.035460 17 1 0 0.905325 -1.612575 1.887951 18 8 0 1.821446 -1.386146 -1.154563 19 16 0 2.070701 -0.281389 -0.289302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534101 0.8078963 0.6868939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8073552418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009855 0.002268 -0.004878 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.543081126614E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090371 0.000387636 0.000057007 2 6 0.000322660 -0.000139143 0.000303415 3 6 -0.000975009 0.001202203 0.000053991 4 6 -0.001020958 -0.000398391 -0.000704647 5 6 0.000281979 -0.000160676 0.000200622 6 6 -0.000203343 -0.000243118 -0.000210180 7 1 -0.000153484 -0.000056341 0.000219138 8 1 0.000010945 0.000004094 -0.000007478 9 1 0.000004031 0.000005653 -0.000003231 10 6 0.001742881 -0.000147385 -0.000669647 11 6 0.001121749 -0.000105922 -0.000154420 12 1 -0.000007778 -0.000007077 0.000010622 13 1 0.000002844 -0.000004255 0.000000842 14 1 -0.000148648 -0.000036951 0.000259709 15 8 -0.000719270 -0.001355089 0.000401360 16 1 -0.000157710 -0.000136642 0.000022827 17 1 -0.000005663 0.000040135 0.000015902 18 8 -0.000027168 0.000104114 -0.000066431 19 16 0.000022312 0.001047153 0.000270597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742881 RMS 0.000486270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001139483 RMS 0.000300750 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04018 0.00380 0.00642 0.00821 0.01031 Eigenvalues --- 0.01316 0.01798 0.01922 0.02246 0.02303 Eigenvalues --- 0.02481 0.02525 0.02839 0.03045 0.03184 Eigenvalues --- 0.03429 0.05605 0.06941 0.08142 0.08475 Eigenvalues --- 0.09258 0.10361 0.10775 0.10936 0.11145 Eigenvalues --- 0.11249 0.12920 0.14721 0.14867 0.16446 Eigenvalues --- 0.17839 0.23178 0.25868 0.26235 0.26497 Eigenvalues --- 0.26810 0.27327 0.27474 0.27837 0.28023 Eigenvalues --- 0.32464 0.39745 0.40976 0.44340 0.45053 Eigenvalues --- 0.49551 0.58821 0.64944 0.69649 0.71200 Eigenvalues --- 0.82393 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.71623 0.31413 -0.30579 -0.25198 0.24421 R14 R19 A29 R9 D14 1 -0.15801 0.13343 -0.12558 0.10844 -0.10766 RFO step: Lambda0=6.000886517D-05 Lambda=-2.21206606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519822 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55747 -0.00023 0.00000 0.00036 0.00036 2.55783 R2 2.73814 0.00022 0.00000 -0.00051 -0.00051 2.73763 R3 2.05572 0.00000 0.00000 -0.00004 -0.00004 2.05568 R4 2.75913 0.00033 0.00000 -0.00068 -0.00068 2.75845 R5 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R6 2.76143 0.00082 0.00000 -0.00151 -0.00151 2.75992 R7 2.58435 -0.00089 0.00000 0.00141 0.00141 2.58575 R8 2.76090 0.00025 0.00000 -0.00066 -0.00066 2.76024 R9 2.59491 -0.00086 0.00000 0.00175 0.00175 2.59666 R10 2.55825 -0.00020 0.00000 0.00040 0.00040 2.55866 R11 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.05996 0.00001 0.00000 0.00005 0.00005 2.06001 R13 2.04921 -0.00004 0.00000 0.00022 0.00024 2.04944 R14 4.08615 0.00005 0.00000 -0.00338 -0.00339 4.08276 R15 4.00851 0.00088 0.00000 -0.03021 -0.03021 3.97830 R16 2.04710 -0.00012 0.00000 0.00002 0.00002 2.04712 R17 2.04772 -0.00008 0.00000 0.00015 0.00015 2.04787 R18 2.04575 -0.00004 0.00000 0.00024 0.00024 2.04599 R19 2.74102 -0.00114 0.00000 0.00214 0.00214 2.74316 R20 2.69330 -0.00013 0.00000 0.00103 0.00103 2.69434 A1 2.09852 0.00007 0.00000 -0.00021 -0.00021 2.09831 A2 2.12741 -0.00003 0.00000 -0.00008 -0.00007 2.12733 A3 2.05724 -0.00003 0.00000 0.00028 0.00028 2.05752 A4 2.12413 0.00010 0.00000 -0.00031 -0.00031 2.12382 A5 2.11801 -0.00005 0.00000 -0.00004 -0.00004 2.11797 A6 2.04100 -0.00005 0.00000 0.00035 0.00035 2.04135 A7 2.06025 -0.00019 0.00000 0.00054 0.00054 2.06079 A8 2.10312 -0.00053 0.00000 0.00011 0.00011 2.10323 A9 2.11340 0.00073 0.00000 -0.00091 -0.00091 2.11249 A10 2.05192 -0.00014 0.00000 0.00011 0.00011 2.05202 A11 2.12272 0.00050 0.00000 -0.00053 -0.00054 2.12219 A12 2.10220 -0.00035 0.00000 0.00004 0.00004 2.10224 A13 2.12257 0.00009 0.00000 -0.00021 -0.00021 2.12235 A14 2.04235 -0.00005 0.00000 0.00030 0.00030 2.04266 A15 2.11826 -0.00005 0.00000 -0.00009 -0.00009 2.11817 A16 2.10860 0.00007 0.00000 0.00003 0.00003 2.10863 A17 2.05337 -0.00003 0.00000 0.00018 0.00018 2.05355 A18 2.12121 -0.00003 0.00000 -0.00021 -0.00021 2.12099 A19 2.16443 0.00007 0.00000 -0.00022 -0.00022 2.16421 A20 1.70437 0.00078 0.00000 -0.00054 -0.00054 1.70383 A21 2.13318 -0.00012 0.00000 -0.00021 -0.00022 2.13295 A22 1.97854 0.00006 0.00000 0.00001 0.00001 1.97855 A23 1.75711 -0.00061 0.00000 -0.00747 -0.00748 1.74963 A24 2.14407 0.00009 0.00000 -0.00069 -0.00071 2.14337 A25 2.11948 0.00001 0.00000 -0.00141 -0.00142 2.11806 A26 1.96411 -0.00002 0.00000 -0.00095 -0.00097 1.96315 A27 1.99112 0.00028 0.00000 -0.00491 -0.00489 1.98623 A28 2.11607 0.00045 0.00000 0.00192 0.00192 2.11799 A29 2.28092 -0.00002 0.00000 -0.00323 -0.00323 2.27769 D1 -0.02211 0.00004 0.00000 -0.00109 -0.00109 -0.02320 D2 3.12979 0.00003 0.00000 -0.00038 -0.00038 3.12941 D3 3.12702 0.00001 0.00000 -0.00094 -0.00094 3.12607 D4 -0.00427 0.00001 0.00000 -0.00023 -0.00023 -0.00450 D5 -0.00090 0.00001 0.00000 -0.00034 -0.00034 -0.00124 D6 -3.13771 -0.00002 0.00000 0.00003 0.00003 -3.13768 D7 3.13345 0.00004 0.00000 -0.00048 -0.00048 3.13297 D8 -0.00335 0.00001 0.00000 -0.00012 -0.00012 -0.00347 D9 0.03089 -0.00007 0.00000 0.00235 0.00235 0.03324 D10 3.05239 0.00010 0.00000 -0.00009 -0.00009 3.05229 D11 -3.12057 -0.00007 0.00000 0.00166 0.00166 -3.11891 D12 -0.09908 0.00010 0.00000 -0.00078 -0.00078 -0.09986 D13 -0.01712 0.00005 0.00000 -0.00215 -0.00215 -0.01927 D14 3.00410 0.00010 0.00000 -0.00576 -0.00576 2.99834 D15 -3.03787 -0.00002 0.00000 0.00023 0.00023 -3.03764 D16 -0.01665 0.00003 0.00000 -0.00338 -0.00338 -0.02003 D17 2.90166 0.00021 0.00000 -0.00814 -0.00814 2.89352 D18 -1.98551 0.00029 0.00000 0.00559 0.00559 -1.97992 D19 -0.10413 0.00004 0.00000 -0.00407 -0.00406 -0.10819 D20 -0.36373 0.00031 0.00000 -0.01055 -0.01055 -0.37428 D21 1.03229 0.00040 0.00000 0.00318 0.00318 1.03546 D22 2.91367 0.00015 0.00000 -0.00648 -0.00648 2.90719 D23 -0.00462 0.00000 0.00000 0.00082 0.00082 -0.00379 D24 3.13902 0.00001 0.00000 0.00036 0.00036 3.13938 D25 -3.02732 -0.00011 0.00000 0.00443 0.00443 -3.02289 D26 0.11632 -0.00010 0.00000 0.00397 0.00397 0.12029 D27 0.45764 -0.00028 0.00000 0.01164 0.01164 0.46928 D28 -3.06218 -0.00002 0.00000 0.00141 0.00141 -3.06077 D29 -2.80774 -0.00021 0.00000 0.00793 0.00792 -2.79982 D30 -0.04438 0.00005 0.00000 -0.00230 -0.00230 -0.04668 D31 0.01427 -0.00003 0.00000 0.00045 0.00045 0.01472 D32 -3.13230 0.00000 0.00000 0.00007 0.00007 -3.13222 D33 -3.12946 -0.00005 0.00000 0.00094 0.00094 -3.12852 D34 0.00716 -0.00001 0.00000 0.00056 0.00056 0.00772 D35 -0.68615 -0.00020 0.00000 -0.01280 -0.01279 -0.69894 D36 -2.86686 -0.00014 0.00000 -0.01019 -0.01020 -2.87706 D37 2.33547 0.00001 0.00000 0.01008 0.01004 2.34551 D38 1.77311 0.00002 0.00000 0.01009 0.01012 1.78323 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.027713 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy= 1.898156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781056 0.097963 0.789715 2 6 0 1.958907 1.140668 0.527191 3 6 0 0.790560 0.997409 -0.336055 4 6 0 0.499542 -0.324291 -0.885096 5 6 0 1.415637 -1.411826 -0.551102 6 6 0 2.499920 -1.210179 0.234352 7 1 0 -0.832710 2.081296 -1.283858 8 1 0 3.660510 0.204401 1.421050 9 1 0 2.146760 2.130295 0.944639 10 6 0 -0.082065 2.038177 -0.502286 11 6 0 -0.666017 -0.580073 -1.566406 12 1 0 1.189074 -2.394552 -0.963599 13 1 0 3.187545 -2.020875 0.475768 14 1 0 -1.214661 0.187158 -2.100004 15 8 0 -1.745359 1.162057 0.445259 16 1 0 0.000790 2.957371 0.064930 17 1 0 -0.911903 -1.577804 -1.907420 18 8 0 -1.846755 -1.361456 1.116138 19 16 0 -2.066624 -0.241589 0.261500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353544 0.000000 3 C 2.457323 1.459709 0.000000 4 C 2.861572 2.504078 1.460489 0.000000 5 C 2.437544 2.823665 2.498275 1.460656 0.000000 6 C 1.448689 2.430007 2.849688 2.457534 1.353982 7 H 4.614392 3.458005 2.169826 2.778624 4.218281 8 H 1.087820 2.137997 3.457295 3.948359 3.397208 9 H 2.134644 1.090372 2.182404 3.476528 3.913873 10 C 3.692039 2.455791 1.368322 2.462938 3.761385 11 C 4.230053 3.772840 2.474637 1.374095 2.460882 12 H 3.438189 3.913167 3.472466 2.183483 1.089603 13 H 2.180200 3.392279 3.938862 3.457703 2.136600 14 H 4.931955 4.228814 2.790866 2.162423 3.445913 15 O 4.662551 3.705234 2.658655 3.003108 4.196368 16 H 4.053567 2.710777 2.150808 3.452623 4.633699 17 H 4.870387 4.643163 3.463998 2.146769 2.698998 18 O 4.863444 4.592445 3.824728 3.253576 3.664073 19 S 4.888180 4.264519 3.171071 2.811892 3.762436 6 7 8 9 10 6 C 0.000000 7 H 4.923940 0.000000 8 H 2.180885 5.570303 0.000000 9 H 3.433365 3.721000 2.495490 0.000000 10 C 4.214392 1.084519 4.590078 2.658898 0.000000 11 C 3.696339 2.681511 5.315931 4.643614 2.885929 12 H 2.134512 4.921726 4.306867 5.003276 4.634403 13 H 1.090109 6.007207 2.463556 4.305263 5.303097 14 H 4.604333 2.097555 6.013768 4.934043 2.694763 15 O 4.867687 2.160503 5.576082 4.041715 2.105226 16 H 4.862389 1.811479 4.776134 2.462343 1.083289 17 H 4.045104 3.712696 5.929749 5.589244 3.967159 18 O 4.437794 4.317500 5.733659 5.307533 4.158237 19 S 4.668215 3.050650 5.860335 4.883147 3.117560 11 12 13 14 15 11 C 0.000000 12 H 2.664033 0.000000 13 H 4.593074 2.491043 0.000000 14 H 1.083688 3.706020 5.557826 0.000000 15 O 2.871722 4.821332 5.870735 2.776766 0.000000 16 H 3.952138 5.577900 5.925127 3.719991 2.533149 17 H 1.082690 2.443763 4.762495 1.801067 3.706289 18 O 3.033272 3.822152 5.117527 3.625095 2.613135 19 S 2.327555 4.090928 5.551402 2.546835 1.451619 16 17 18 19 16 H 0.000000 17 H 5.029014 0.000000 18 O 4.813599 3.172168 0.000000 19 S 3.813946 2.796974 1.425781 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 -2.779483 0.147038 -0.766901 2 6 0 -1.937976 1.172595 -0.498232 3 6 0 -0.764231 0.998703 0.351965 4 6 0 -0.489863 -0.334854 0.880525 5 6 0 -1.426692 -1.402736 0.540682 6 6 0 -2.514714 -1.172889 -0.231745 7 1 0 0.885242 2.043144 1.298816 8 1 0 -3.662853 0.276285 -1.388435 9 1 0 -2.113428 2.170696 -0.900627 10 6 0 0.126823 2.022803 0.523852 11 6 0 0.677576 -0.618738 1.547333 12 1 0 -1.212470 -2.394502 0.937854 13 1 0 -3.217724 -1.968961 -0.477478 14 1 0 1.243609 0.132189 2.085938 15 8 0 1.766741 1.132641 -0.450961 16 1 0 0.053819 2.950805 -0.030222 17 1 0 0.910212 -1.624853 1.872648 18 8 0 1.820591 -1.382889 -1.156430 19 16 0 2.066643 -0.278397 -0.289015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572329 0.8103031 0.6884064 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0252437687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001830 -0.000542 0.000263 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540859711151E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011278 0.000043079 0.000006769 2 6 0.000035204 -0.000014691 0.000040324 3 6 -0.000119822 0.000127306 -0.000008044 4 6 -0.000087675 -0.000031890 -0.000070004 5 6 0.000029355 -0.000012615 0.000020216 6 6 -0.000021327 -0.000026976 -0.000020870 7 1 -0.000020425 -0.000008618 0.000036512 8 1 0.000001860 0.000000377 -0.000000847 9 1 0.000000173 0.000000787 0.000000003 10 6 0.000248806 -0.000006303 -0.000088651 11 6 0.000103550 -0.000022009 -0.000035521 12 1 -0.000000828 -0.000001524 0.000000754 13 1 0.000000963 -0.000000479 -0.000000201 14 1 -0.000017555 0.000002810 0.000025319 15 8 -0.000126261 -0.000142253 0.000022520 16 1 -0.000026995 -0.000027212 0.000010083 17 1 0.000000238 0.000000446 -0.000005567 18 8 -0.000004576 0.000001068 0.000001541 19 16 0.000016594 0.000118696 0.000065663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248806 RMS 0.000058406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000133525 RMS 0.000039984 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03364 0.00385 0.00651 0.00825 0.01028 Eigenvalues --- 0.01295 0.01795 0.01925 0.02245 0.02303 Eigenvalues --- 0.02487 0.02526 0.02843 0.03045 0.03210 Eigenvalues --- 0.03446 0.05621 0.06945 0.08149 0.08474 Eigenvalues --- 0.09257 0.10362 0.10775 0.10936 0.11145 Eigenvalues --- 0.11249 0.12923 0.14721 0.14869 0.16445 Eigenvalues --- 0.17840 0.23182 0.25870 0.26235 0.26502 Eigenvalues --- 0.26811 0.27326 0.27473 0.27839 0.28023 Eigenvalues --- 0.32711 0.39749 0.40981 0.44357 0.45157 Eigenvalues --- 0.49552 0.58825 0.64944 0.69657 0.71202 Eigenvalues --- 0.82395 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.72131 0.31180 -0.30408 -0.24782 0.23871 R14 R19 A29 D14 R9 1 -0.16939 0.12442 -0.12172 -0.11835 0.10168 RFO step: Lambda0=1.227650759D-06 Lambda=-6.85304340D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200599 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55783 -0.00003 0.00000 0.00006 0.00006 2.55789 R2 2.73763 0.00002 0.00000 -0.00009 -0.00009 2.73754 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75845 0.00004 0.00000 -0.00009 -0.00009 2.75836 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75992 0.00009 0.00000 -0.00028 -0.00028 2.75965 R7 2.58575 -0.00011 0.00000 0.00021 0.00021 2.58597 R8 2.76024 0.00003 0.00000 -0.00011 -0.00011 2.76013 R9 2.59666 -0.00006 0.00000 0.00031 0.00031 2.59697 R10 2.55866 -0.00002 0.00000 0.00007 0.00007 2.55873 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R13 2.04944 -0.00001 0.00000 0.00004 0.00004 2.04948 R14 4.08276 0.00001 0.00000 -0.00152 -0.00152 4.08124 R15 3.97830 0.00013 0.00000 -0.00403 -0.00403 3.97427 R16 2.04712 -0.00002 0.00000 -0.00002 -0.00002 2.04710 R17 2.04787 0.00000 0.00000 0.00007 0.00007 2.04794 R18 2.04599 0.00000 0.00000 0.00002 0.00002 2.04601 R19 2.74316 -0.00013 0.00000 0.00037 0.00037 2.74353 R20 2.69434 0.00000 0.00000 0.00015 0.00015 2.69449 A1 2.09831 0.00001 0.00000 -0.00004 -0.00004 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05752 0.00000 0.00000 0.00005 0.00005 2.05757 A4 2.12382 0.00001 0.00000 -0.00004 -0.00004 2.12378 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04135 0.00000 0.00000 0.00005 0.00005 2.04140 A7 2.06079 -0.00001 0.00000 0.00006 0.00006 2.06086 A8 2.10323 -0.00006 0.00000 -0.00007 -0.00007 2.10317 A9 2.11249 0.00008 0.00000 -0.00003 -0.00003 2.11247 A10 2.05202 -0.00002 0.00000 0.00002 0.00002 2.05204 A11 2.12219 0.00006 0.00000 -0.00008 -0.00008 2.12211 A12 2.10224 -0.00004 0.00000 -0.00002 -0.00002 2.10222 A13 2.12235 0.00001 0.00000 -0.00002 -0.00002 2.12234 A14 2.04266 -0.00001 0.00000 0.00005 0.00005 2.04270 A15 2.11817 -0.00001 0.00000 -0.00003 -0.00003 2.11814 A16 2.10863 0.00001 0.00000 -0.00001 -0.00001 2.10862 A17 2.05355 0.00000 0.00000 0.00004 0.00004 2.05359 A18 2.12099 0.00000 0.00000 -0.00003 -0.00003 2.12097 A19 2.16421 0.00000 0.00000 -0.00008 -0.00008 2.16413 A20 1.70383 0.00013 0.00000 0.00073 0.00073 1.70456 A21 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13294 A22 1.97855 0.00000 0.00000 0.00007 0.00007 1.97861 A23 1.74963 -0.00012 0.00000 -0.00155 -0.00155 1.74808 A24 2.14337 0.00001 0.00000 -0.00015 -0.00015 2.14321 A25 2.11806 0.00000 0.00000 -0.00018 -0.00018 2.11787 A26 1.96315 0.00000 0.00000 -0.00014 -0.00014 1.96301 A27 1.98623 0.00006 0.00000 0.00148 0.00148 1.98771 A28 2.11799 0.00007 0.00000 0.00009 0.00009 2.11808 A29 2.27769 0.00000 0.00000 -0.00053 -0.00053 2.27716 D1 -0.02320 0.00001 0.00000 -0.00016 -0.00016 -0.02337 D2 3.12941 0.00000 0.00000 0.00003 0.00003 3.12944 D3 3.12607 0.00000 0.00000 -0.00017 -0.00017 3.12590 D4 -0.00450 0.00000 0.00000 0.00002 0.00002 -0.00448 D5 -0.00124 0.00000 0.00000 -0.00045 -0.00045 -0.00169 D6 -3.13768 0.00000 0.00000 -0.00042 -0.00042 -3.13810 D7 3.13297 0.00001 0.00000 -0.00044 -0.00044 3.13253 D8 -0.00347 0.00000 0.00000 -0.00041 -0.00041 -0.00387 D9 0.03324 -0.00001 0.00000 0.00121 0.00121 0.03446 D10 3.05229 0.00001 0.00000 0.00091 0.00091 3.05321 D11 -3.11891 -0.00001 0.00000 0.00103 0.00103 -3.11788 D12 -0.09986 0.00001 0.00000 0.00072 0.00072 -0.09913 D13 -0.01927 0.00001 0.00000 -0.00163 -0.00163 -0.02090 D14 2.99834 0.00002 0.00000 -0.00234 -0.00234 2.99600 D15 -3.03764 0.00000 0.00000 -0.00132 -0.00132 -3.03896 D16 -0.02003 0.00001 0.00000 -0.00204 -0.00204 -0.02207 D17 2.89352 0.00003 0.00000 -0.00134 -0.00134 2.89218 D18 -1.97992 0.00006 0.00000 0.00037 0.00037 -1.97956 D19 -0.10819 0.00001 0.00000 -0.00103 -0.00103 -0.10922 D20 -0.37428 0.00005 0.00000 -0.00164 -0.00164 -0.37592 D21 1.03546 0.00008 0.00000 0.00006 0.00006 1.03553 D22 2.90719 0.00003 0.00000 -0.00134 -0.00134 2.90586 D23 -0.00379 0.00000 0.00000 0.00109 0.00109 -0.00271 D24 3.13938 0.00000 0.00000 0.00095 0.00095 3.14034 D25 -3.02289 -0.00002 0.00000 0.00180 0.00180 -3.02109 D26 0.12029 -0.00002 0.00000 0.00167 0.00167 0.12195 D27 0.46928 -0.00003 0.00000 0.00187 0.00187 0.47115 D28 -3.06077 -0.00001 0.00000 0.00033 0.00033 -3.06044 D29 -2.79982 -0.00002 0.00000 0.00113 0.00113 -2.79868 D30 -0.04668 0.00000 0.00000 -0.00040 -0.00040 -0.04709 D31 0.01472 -0.00001 0.00000 -0.00004 -0.00004 0.01468 D32 -3.13222 0.00000 0.00000 -0.00007 -0.00007 -3.13230 D33 -3.12852 -0.00001 0.00000 0.00010 0.00010 -3.12842 D34 0.00772 0.00000 0.00000 0.00006 0.00006 0.00778 D35 -0.69894 0.00003 0.00000 0.00353 0.00353 -0.69541 D36 -2.87706 0.00002 0.00000 0.00377 0.00377 -2.87329 D37 2.34551 0.00001 0.00000 -0.00232 -0.00232 2.34319 D38 1.78323 0.00000 0.00000 -0.00336 -0.00336 1.77987 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007440 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy= 2.711947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780224 0.097394 0.790435 2 6 0 1.957715 1.139958 0.528313 3 6 0 0.790242 0.996938 -0.336072 4 6 0 0.499532 -0.324510 -0.885491 5 6 0 1.416194 -1.411781 -0.552454 6 6 0 2.500127 -1.210286 0.233586 7 1 0 -0.831385 2.081742 -1.285797 8 1 0 3.659160 0.203680 1.422513 9 1 0 2.144785 2.129276 0.946842 10 6 0 -0.082279 2.037868 -0.502766 11 6 0 -0.666803 -0.580623 -1.565681 12 1 0 1.190369 -2.394231 -0.966000 13 1 0 3.188164 -2.020830 0.474352 14 1 0 -1.215552 0.186394 -2.099548 15 8 0 -1.745399 1.163897 0.442336 16 1 0 -0.000489 2.956480 0.065525 17 1 0 -0.912446 -1.578429 -1.906683 18 8 0 -1.842818 -1.358053 1.119387 19 16 0 -2.065135 -0.240733 0.261917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457280 1.459660 0.000000 4 C 2.861518 2.503958 1.460342 0.000000 5 C 2.437527 2.823592 2.498112 1.460596 0.000000 6 C 1.448642 2.429963 2.849571 2.457501 1.354020 7 H 4.614336 3.457894 2.169897 2.778783 4.218306 8 H 1.087818 2.138019 3.457249 3.948305 3.397220 9 H 2.134664 1.090373 2.182394 3.476401 3.913798 10 C 3.692117 2.455797 1.368435 2.462887 3.761378 11 C 4.230010 3.772705 2.474595 1.374260 2.460961 12 H 3.438154 3.913091 3.472310 2.183457 1.089599 13 H 2.180183 3.392270 3.938748 3.457660 2.136621 14 H 4.932154 4.229014 2.791064 2.162515 3.445830 15 O 4.662603 3.704189 2.657681 3.003031 4.197546 16 H 4.053669 2.710809 2.150893 3.452441 4.633637 17 H 4.870179 4.642915 3.463883 2.146818 2.698939 18 O 4.857886 4.586227 3.820648 3.251823 3.663209 19 S 4.885812 4.261525 3.169006 2.810886 3.762207 6 7 8 9 10 6 C 0.000000 7 H 4.923916 0.000000 8 H 2.180872 5.570193 0.000000 9 H 3.433318 3.720823 2.495499 0.000000 10 C 4.214444 1.084538 4.590132 2.658859 0.000000 11 C 3.696388 2.682091 5.315862 4.643420 2.885820 12 H 2.134526 4.921798 4.306863 5.003198 4.634406 13 H 1.090112 6.007162 2.463593 4.305260 5.303167 14 H 4.604400 2.098123 6.013986 4.934282 2.694805 15 O 4.868758 2.159699 5.576022 4.039803 2.103095 16 H 4.862434 1.811526 4.776228 2.462354 1.083279 17 H 4.044989 3.713344 5.929506 5.588948 3.967086 18 O 4.434822 4.317418 5.727360 5.300208 4.154895 19 S 4.667167 3.051466 5.857647 4.879497 3.115843 11 12 13 14 15 11 C 0.000000 12 H 2.664184 0.000000 13 H 4.593114 2.491030 0.000000 14 H 1.083723 3.705808 5.557833 0.000000 15 O 2.870340 4.823113 5.872269 2.774423 0.000000 16 H 3.951697 5.577840 5.925222 3.719851 2.529832 17 H 1.082700 2.443818 4.762357 1.801020 3.705679 18 O 3.032655 3.823968 5.115283 3.624958 2.613067 19 S 2.326149 4.091899 5.550767 2.545730 1.451816 16 17 18 19 16 H 0.000000 17 H 5.028586 0.000000 18 O 4.808325 3.173525 0.000000 19 S 3.810972 2.796596 1.425862 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 -2.778148 0.149737 -0.767258 2 6 0 -1.934953 1.174030 -0.498901 3 6 0 -0.762201 0.998730 0.352293 4 6 0 -0.489777 -0.335017 0.880971 5 6 0 -1.428555 -1.401384 0.542003 6 6 0 -2.516023 -1.170162 -0.230862 7 1 0 0.887094 2.041819 1.301106 8 1 0 -3.660909 0.280069 -1.389426 9 1 0 -2.108406 2.172119 -0.902194 10 6 0 0.130080 2.021821 0.524734 11 6 0 0.678128 -0.620838 1.546474 12 1 0 -1.216279 -2.393217 0.940036 13 1 0 -3.220476 -1.965142 -0.476007 14 1 0 1.245278 0.129052 2.085419 15 8 0 1.768645 1.131861 -0.447935 16 1 0 0.059245 2.949428 -0.030261 17 1 0 0.909271 -1.627377 1.871577 18 8 0 1.815210 -1.381893 -1.159969 19 16 0 2.065189 -0.280500 -0.289609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573213 0.8107989 0.6890101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0641690911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 -0.000134 0.000572 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540819934849E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000736 0.000001299 0.000000640 2 6 0.000002534 0.000000906 -0.000000646 3 6 -0.000010502 0.000008829 0.000005243 4 6 0.000003365 -0.000004585 -0.000000463 5 6 -0.000000100 -0.000002392 0.000003075 6 6 -0.000000487 -0.000000633 -0.000001676 7 1 -0.000003402 0.000000017 -0.000001298 8 1 -0.000000098 -0.000000081 -0.000000083 9 1 0.000000144 0.000000200 -0.000000438 10 6 0.000006331 0.000003718 -0.000011384 11 6 0.000009934 -0.000000587 -0.000000177 12 1 -0.000000267 0.000000069 0.000000659 13 1 -0.000000056 0.000000036 0.000000186 14 1 -0.000003341 -0.000000040 0.000003347 15 8 0.000014105 -0.000019063 0.000021972 16 1 0.000000334 0.000000419 -0.000002306 17 1 -0.000002169 0.000001371 0.000002311 18 8 0.000000795 0.000001326 -0.000001627 19 16 -0.000016385 0.000009191 -0.000017335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021972 RMS 0.000006376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000035966 RMS 0.000006170 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03365 0.00540 0.00670 0.00827 0.01024 Eigenvalues --- 0.01283 0.01791 0.01933 0.02245 0.02304 Eigenvalues --- 0.02508 0.02541 0.02852 0.03045 0.03218 Eigenvalues --- 0.03478 0.05640 0.06963 0.08158 0.08474 Eigenvalues --- 0.09257 0.10363 0.10775 0.10936 0.11145 Eigenvalues --- 0.11250 0.12930 0.14721 0.14871 0.16446 Eigenvalues --- 0.17847 0.23190 0.25876 0.26235 0.26505 Eigenvalues --- 0.26812 0.27326 0.27474 0.27841 0.28023 Eigenvalues --- 0.32864 0.39750 0.40989 0.44362 0.45231 Eigenvalues --- 0.49553 0.58828 0.64944 0.69660 0.71202 Eigenvalues --- 0.82399 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.72079 0.31221 -0.30212 -0.24236 0.23786 R14 R19 D14 A29 R9 1 -0.16823 0.12262 -0.12221 -0.12132 0.10049 RFO step: Lambda0=6.796192151D-10 Lambda=-1.06403707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067289 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73754 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75965 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.58597 0.00000 0.00000 0.00001 0.00001 2.58598 R8 2.76013 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59697 -0.00001 0.00000 0.00003 0.00003 2.59700 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08124 0.00000 0.00000 0.00033 0.00033 4.08157 R15 3.97427 0.00001 0.00000 -0.00019 -0.00019 3.97408 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R19 2.74353 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A7 2.06086 -0.00001 0.00000 0.00001 0.00001 2.06086 A8 2.10317 -0.00001 0.00000 0.00001 0.00001 2.10317 A9 2.11247 0.00002 0.00000 -0.00002 -0.00002 2.11244 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12211 0.00000 0.00000 -0.00003 -0.00003 2.12208 A12 2.10222 0.00000 0.00000 0.00002 0.00002 2.10225 A13 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A14 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16413 0.00001 0.00000 0.00003 0.00003 2.16416 A20 1.70456 0.00000 0.00000 -0.00029 -0.00029 1.70427 A21 2.13294 -0.00001 0.00000 -0.00001 -0.00001 2.13292 A22 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A23 1.74808 0.00001 0.00000 0.00007 0.00007 1.74814 A24 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A25 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A26 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98771 -0.00001 0.00000 -0.00072 -0.00072 1.98700 A28 2.11808 0.00001 0.00000 0.00013 0.00013 2.11821 A29 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 D1 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02335 D2 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D3 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D4 -0.00448 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D5 -0.00169 0.00000 0.00000 0.00012 0.00012 -0.00157 D6 -3.13810 0.00000 0.00000 0.00012 0.00012 -3.13798 D7 3.13253 0.00000 0.00000 0.00011 0.00011 3.13264 D8 -0.00387 0.00000 0.00000 0.00011 0.00011 -0.00376 D9 0.03446 0.00000 0.00000 -0.00028 -0.00028 0.03417 D10 3.05321 0.00000 0.00000 -0.00034 -0.00034 3.05287 D11 -3.11788 0.00000 0.00000 -0.00024 -0.00024 -3.11813 D12 -0.09913 0.00000 0.00000 -0.00030 -0.00030 -0.09943 D13 -0.02090 0.00000 0.00000 0.00041 0.00041 -0.02049 D14 2.99600 0.00000 0.00000 0.00041 0.00041 2.99641 D15 -3.03896 0.00000 0.00000 0.00046 0.00046 -3.03850 D16 -0.02207 0.00000 0.00000 0.00046 0.00046 -0.02160 D17 2.89218 0.00000 0.00000 0.00007 0.00007 2.89225 D18 -1.97956 -0.00001 0.00000 0.00018 0.00018 -1.97938 D19 -0.10922 0.00000 0.00000 0.00005 0.00005 -0.10918 D20 -0.37592 0.00000 0.00000 0.00001 0.00001 -0.37591 D21 1.03553 -0.00001 0.00000 0.00012 0.00012 1.03565 D22 2.90586 -0.00001 0.00000 -0.00001 -0.00001 2.90585 D23 -0.00271 0.00000 0.00000 -0.00030 -0.00030 -0.00301 D24 3.14034 0.00000 0.00000 -0.00028 -0.00028 3.14006 D25 -3.02109 0.00000 0.00000 -0.00029 -0.00029 -3.02138 D26 0.12195 0.00000 0.00000 -0.00027 -0.00027 0.12168 D27 0.47115 0.00000 0.00000 0.00008 0.00008 0.47123 D28 -3.06044 0.00000 0.00000 -0.00004 -0.00004 -3.06048 D29 -2.79868 -0.00001 0.00000 0.00008 0.00008 -2.79860 D30 -0.04709 0.00000 0.00000 -0.00004 -0.00004 -0.04713 D31 0.01468 0.00000 0.00000 0.00003 0.00003 0.01471 D32 -3.13230 0.00000 0.00000 0.00003 0.00003 -3.13227 D33 -3.12842 0.00000 0.00000 0.00001 0.00001 -3.12841 D34 0.00778 0.00000 0.00000 0.00001 0.00001 0.00779 D35 -0.69541 -0.00004 0.00000 -0.00191 -0.00191 -0.69732 D36 -2.87329 -0.00002 0.00000 -0.00182 -0.00182 -2.87511 D37 2.34319 0.00000 0.00000 0.00129 0.00129 2.34448 D38 1.77987 0.00000 0.00000 0.00164 0.00164 1.78151 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002864 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-5.286200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780486 0.097598 0.790200 2 6 0 1.958036 1.140183 0.527966 3 6 0 0.790343 0.997032 -0.336095 4 6 0 0.499551 -0.324463 -0.885340 5 6 0 1.416051 -1.411783 -0.552052 6 6 0 2.500114 -1.210209 0.233793 7 1 0 -0.831694 2.081659 -1.285374 8 1 0 3.659574 0.203964 1.422052 9 1 0 2.145299 2.129595 0.946185 10 6 0 -0.082323 2.037879 -0.502590 11 6 0 -0.666766 -0.580520 -1.565612 12 1 0 1.190015 -2.394330 -0.965258 13 1 0 3.188052 -2.020787 0.474728 14 1 0 -1.215307 0.186497 -2.099694 15 8 0 -1.744589 1.163463 0.443379 16 1 0 -0.000426 2.956530 0.065623 17 1 0 -0.912482 -1.578342 -1.906527 18 8 0 -1.844272 -1.359091 1.117872 19 16 0 -2.065454 -0.240723 0.261460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457273 1.459658 0.000000 4 C 2.861509 2.503957 1.460336 0.000000 5 C 2.437530 2.823600 2.498107 1.460588 0.000000 6 C 1.448639 2.429964 2.849562 2.457490 1.354023 7 H 4.614363 3.457914 2.169919 2.778788 4.218324 8 H 1.087818 2.138020 3.457243 3.948296 3.397223 9 H 2.134667 1.090372 2.182395 3.476402 3.913806 10 C 3.692109 2.455803 1.368440 2.462872 3.761348 11 C 4.230041 3.772728 2.474581 1.374275 2.460982 12 H 3.438158 3.913100 3.472307 2.183455 1.089600 13 H 2.180181 3.392271 3.938740 3.457649 2.136621 14 H 4.932114 4.228973 2.791035 2.162515 3.445829 15 O 4.661829 3.703664 2.657284 3.002595 4.196715 16 H 4.053638 2.710803 2.150890 3.452423 4.633583 17 H 4.870228 4.642953 3.463874 2.146828 2.698965 18 O 4.859804 4.588235 3.821849 3.252202 3.663486 19 S 4.886427 4.262206 3.169336 2.810945 3.762189 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180870 5.570223 0.000000 9 H 3.433320 3.720839 2.495502 0.000000 10 C 4.214418 1.084538 4.590129 2.658884 0.000000 11 C 3.696417 2.681964 5.315899 4.643443 2.885759 12 H 2.134531 4.921814 4.306867 5.003206 4.634369 13 H 1.090113 6.007194 2.463590 4.305261 5.303138 14 H 4.604378 2.098074 6.013939 4.934235 2.694811 15 O 4.867827 2.159872 5.575250 4.039487 2.102995 16 H 4.862376 1.811518 4.776204 2.462387 1.083279 17 H 4.045035 3.713215 5.929566 5.588988 3.967021 18 O 4.435927 4.317368 5.729572 5.302554 4.155691 19 S 4.667449 3.050953 5.858385 4.880338 3.115864 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593145 2.491033 0.000000 14 H 1.083723 3.705831 5.557816 0.000000 15 O 2.870404 4.822244 5.871233 2.775215 0.000000 16 H 3.951666 5.577774 5.925154 3.719894 2.529801 17 H 1.082704 2.443833 4.762407 1.801020 3.705665 18 O 3.032125 3.823355 5.116225 3.624524 2.613074 19 S 2.325937 4.091569 5.550986 2.545647 1.451822 16 17 18 19 16 H 0.000000 17 H 5.028547 0.000000 18 O 4.809531 3.172270 0.000000 19 S 3.811184 2.796201 1.425872 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 -2.778571 0.149057 -0.766962 2 6 0 -1.935810 1.173657 -0.498405 3 6 0 -0.762737 0.998567 0.352386 4 6 0 -0.489703 -0.335189 0.880711 5 6 0 -1.427933 -1.401917 0.541400 6 6 0 -2.515651 -1.170934 -0.231190 7 1 0 0.886606 2.041986 1.300801 8 1 0 -3.661559 0.279211 -1.388845 9 1 0 -2.109849 2.171823 -0.901252 10 6 0 0.129304 2.021892 0.524713 11 6 0 0.678324 -0.620593 1.546209 12 1 0 -1.215057 -2.393815 0.938956 13 1 0 -3.219717 -1.966185 -0.476571 14 1 0 1.245008 0.129446 2.085437 15 8 0 1.767293 1.132257 -0.449007 16 1 0 0.057986 2.949581 -0.030085 17 1 0 0.909937 -1.627100 1.871088 18 8 0 1.817057 -1.382069 -1.158828 19 16 0 2.065531 -0.279606 -0.289376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575087 0.8107442 0.6888713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620499779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000018 -0.000190 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540825091684E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000083 -0.000001183 0.000000107 2 6 -0.000000726 0.000000296 -0.000000990 3 6 0.000002678 -0.000002740 0.000000716 4 6 0.000002649 0.000001165 0.000003464 5 6 -0.000000962 0.000000476 -0.000000581 6 6 0.000001057 0.000000772 0.000000237 7 1 0.000000327 -0.000000054 -0.000000117 8 1 0.000000089 0.000000023 -0.000000070 9 1 0.000000175 0.000000069 -0.000000252 10 6 -0.000003379 0.000000288 0.000001448 11 6 -0.000004270 -0.000000189 -0.000003097 12 1 -0.000000317 -0.000000149 0.000000395 13 1 -0.000000106 -0.000000044 0.000000163 14 1 0.000000283 0.000000345 -0.000000436 15 8 -0.000001914 0.000003980 0.000000704 16 1 0.000000631 0.000000835 -0.000000762 17 1 0.000000387 -0.000000429 -0.000000655 18 8 -0.000001289 -0.000000546 0.000001102 19 16 0.000004605 -0.000002916 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005180 RMS 0.000001408 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03359 0.00477 0.00686 0.00829 0.01022 Eigenvalues --- 0.01273 0.01788 0.01936 0.02245 0.02303 Eigenvalues --- 0.02510 0.02553 0.02859 0.03045 0.03223 Eigenvalues --- 0.03506 0.05676 0.06975 0.08167 0.08475 Eigenvalues --- 0.09258 0.10364 0.10776 0.10936 0.11145 Eigenvalues --- 0.11250 0.12940 0.14721 0.14873 0.16447 Eigenvalues --- 0.17863 0.23200 0.25888 0.26235 0.26510 Eigenvalues --- 0.26815 0.27326 0.27474 0.27841 0.28024 Eigenvalues --- 0.32982 0.39752 0.40990 0.44366 0.45270 Eigenvalues --- 0.49554 0.58829 0.64944 0.69661 0.71202 Eigenvalues --- 0.82401 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.72465 0.30959 -0.30189 -0.24043 0.23588 R14 R19 D14 A29 R9 1 -0.16745 0.12203 -0.12076 -0.11923 0.10039 RFO step: Lambda0=7.851510761D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08157 0.00000 0.00000 -0.00003 -0.00003 4.08153 R15 3.97408 0.00000 0.00000 0.00001 0.00001 3.97410 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 -0.00001 -0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70427 0.00000 0.00000 0.00002 0.00002 1.70428 A21 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A23 1.74814 0.00000 0.00000 0.00003 0.00003 1.74817 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98700 0.00000 0.00000 -0.00004 -0.00004 1.98696 A28 2.11821 0.00000 0.00000 -0.00005 -0.00005 2.11816 A29 2.27715 0.00000 0.00000 0.00001 0.00001 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02335 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 -3.13798 0.00000 0.00000 0.00003 0.00003 -3.13795 D7 3.13264 0.00000 0.00000 0.00003 0.00003 3.13267 D8 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00374 D9 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03413 D10 3.05287 0.00000 0.00000 -0.00005 -0.00005 3.05282 D11 -3.11813 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D12 -0.09943 0.00000 0.00000 -0.00005 -0.00005 -0.09948 D13 -0.02049 0.00000 0.00000 0.00007 0.00007 -0.02041 D14 2.99641 0.00000 0.00000 0.00008 0.00008 2.99649 D15 -3.03850 0.00000 0.00000 0.00007 0.00007 -3.03843 D16 -0.02160 0.00000 0.00000 0.00008 0.00008 -0.02153 D17 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D18 -1.97938 0.00000 0.00000 -0.00003 -0.00003 -1.97941 D19 -0.10918 0.00000 0.00000 0.00002 0.00002 -0.10916 D20 -0.37591 0.00000 0.00000 0.00000 0.00000 -0.37591 D21 1.03565 0.00000 0.00000 -0.00002 -0.00002 1.03563 D22 2.90585 0.00000 0.00000 0.00002 0.00002 2.90587 D23 -0.00301 0.00000 0.00000 -0.00005 -0.00005 -0.00306 D24 3.14006 0.00000 0.00000 -0.00005 -0.00005 3.14001 D25 -3.02138 0.00000 0.00000 -0.00006 -0.00006 -3.02144 D26 0.12168 0.00000 0.00000 -0.00006 -0.00006 0.12162 D27 0.47123 0.00000 0.00000 -0.00003 -0.00003 0.47120 D28 -3.06048 0.00000 0.00000 -0.00003 -0.00003 -3.06051 D29 -2.79860 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D30 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04715 D31 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12841 D34 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D35 -0.69732 0.00000 0.00000 0.00002 0.00002 -0.69730 D36 -2.87511 0.00000 0.00000 0.00000 0.00000 -2.87511 D37 2.34448 0.00000 0.00000 0.00012 0.00012 2.34459 D38 1.78151 0.00000 0.00000 0.00012 0.00012 1.78163 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-6.842134D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5028 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4498 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5222 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6474 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.2075 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3654 -DE/DX = 0.0 ! ! A23 A(15,10,16) 100.1613 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,17) 121.3445 -DE/DX = 0.0 ! ! A26 A(14,11,17) 112.4716 -DE/DX = 0.0 ! ! A27 A(7,15,19) 113.8465 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.3645 -DE/DX = 0.0 ! ! A29 A(15,19,18) 130.4709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3379 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1022 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7929 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4871 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.958 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6971 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1737 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6815 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.093 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2378 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7137 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4101 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -6.2553 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.538 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3382 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1722 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9122 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1125 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9718 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 26.9997 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -175.3526 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.348 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -2.7002 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8431 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2449 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4463 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -39.9533 -DE/DX = 0.0 ! ! D36 D(16,10,15,19) -164.7318 -DE/DX = 0.0 ! ! D37 D(7,15,19,18) 134.3286 -DE/DX = 0.0 ! ! D38 D(10,15,19,18) 102.0729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780486 0.097598 0.790200 2 6 0 1.958036 1.140183 0.527966 3 6 0 0.790343 0.997032 -0.336095 4 6 0 0.499551 -0.324463 -0.885340 5 6 0 1.416051 -1.411783 -0.552052 6 6 0 2.500114 -1.210209 0.233793 7 1 0 -0.831694 2.081659 -1.285374 8 1 0 3.659574 0.203964 1.422052 9 1 0 2.145299 2.129595 0.946185 10 6 0 -0.082323 2.037879 -0.502590 11 6 0 -0.666766 -0.580520 -1.565612 12 1 0 1.190015 -2.394330 -0.965258 13 1 0 3.188052 -2.020787 0.474728 14 1 0 -1.215307 0.186497 -2.099694 15 8 0 -1.744589 1.163463 0.443379 16 1 0 -0.000426 2.956530 0.065623 17 1 0 -0.912482 -1.578342 -1.906527 18 8 0 -1.844272 -1.359091 1.117872 19 16 0 -2.065454 -0.240723 0.261460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457273 1.459658 0.000000 4 C 2.861509 2.503957 1.460336 0.000000 5 C 2.437530 2.823600 2.498107 1.460588 0.000000 6 C 1.448639 2.429964 2.849562 2.457490 1.354023 7 H 4.614363 3.457914 2.169919 2.778788 4.218324 8 H 1.087818 2.138020 3.457243 3.948296 3.397223 9 H 2.134667 1.090372 2.182395 3.476402 3.913806 10 C 3.692109 2.455803 1.368440 2.462872 3.761348 11 C 4.230041 3.772728 2.474581 1.374275 2.460982 12 H 3.438158 3.913100 3.472307 2.183455 1.089600 13 H 2.180181 3.392271 3.938740 3.457649 2.136621 14 H 4.932114 4.228973 2.791035 2.162515 3.445829 15 O 4.661829 3.703664 2.657284 3.002595 4.196715 16 H 4.053638 2.710803 2.150890 3.452423 4.633583 17 H 4.870228 4.642953 3.463874 2.146828 2.698965 18 O 4.859804 4.588235 3.821849 3.252202 3.663486 19 S 4.886427 4.262206 3.169336 2.810945 3.762189 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180870 5.570223 0.000000 9 H 3.433320 3.720839 2.495502 0.000000 10 C 4.214418 1.084538 4.590129 2.658884 0.000000 11 C 3.696417 2.681964 5.315899 4.643443 2.885759 12 H 2.134531 4.921814 4.306867 5.003206 4.634369 13 H 1.090113 6.007194 2.463590 4.305261 5.303138 14 H 4.604378 2.098074 6.013939 4.934235 2.694811 15 O 4.867827 2.159872 5.575250 4.039487 2.102995 16 H 4.862376 1.811518 4.776204 2.462387 1.083279 17 H 4.045035 3.713215 5.929566 5.588988 3.967021 18 O 4.435927 4.317368 5.729572 5.302554 4.155691 19 S 4.667449 3.050953 5.858385 4.880338 3.115864 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593145 2.491033 0.000000 14 H 1.083723 3.705831 5.557816 0.000000 15 O 2.870404 4.822244 5.871233 2.775215 0.000000 16 H 3.951666 5.577774 5.925154 3.719894 2.529801 17 H 1.082704 2.443833 4.762407 1.801020 3.705665 18 O 3.032125 3.823355 5.116225 3.624524 2.613074 19 S 2.325937 4.091569 5.550986 2.545647 1.451822 16 17 18 19 16 H 0.000000 17 H 5.028547 0.000000 18 O 4.809531 3.172270 0.000000 19 S 3.811184 2.796201 1.425872 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 -2.778571 0.149057 -0.766962 2 6 0 -1.935810 1.173657 -0.498405 3 6 0 -0.762737 0.998567 0.352386 4 6 0 -0.489703 -0.335189 0.880711 5 6 0 -1.427933 -1.401917 0.541400 6 6 0 -2.515651 -1.170934 -0.231190 7 1 0 0.886606 2.041986 1.300801 8 1 0 -3.661559 0.279211 -1.388845 9 1 0 -2.109849 2.171823 -0.901252 10 6 0 0.129304 2.021892 0.524713 11 6 0 0.678324 -0.620593 1.546209 12 1 0 -1.215057 -2.393815 0.938956 13 1 0 -3.219717 -1.966185 -0.476571 14 1 0 1.245008 0.129446 2.085437 15 8 0 1.767293 1.132257 -0.449007 16 1 0 0.057986 2.949581 -0.030085 17 1 0 0.909937 -1.627100 1.871088 18 8 0 1.817057 -1.382069 -1.158828 19 16 0 2.065531 -0.279606 -0.289376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575087 0.8107442 0.6888713 ********************************************************************** 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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -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 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17674 2 1PX 0.00850 0.09259 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15147 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 7 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38382 -0.10971 -0.27890 0.29208 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09723 0.38046 -0.12679 -0.27198 -0.30997 14 1PX 0.03425 -0.03685 0.04713 -0.15043 -0.04022 15 1PY 0.00677 0.03571 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03678 0.30298 -0.16232 0.15001 -0.36708 18 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 19 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15798 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 23 1PY 0.00541 0.07247 -0.03900 0.06648 0.07889 24 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 28 10 C 1S 0.04405 0.20568 -0.00364 -0.33846 0.31398 29 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 30 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03169 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04008 32 11 C 1S 0.09885 0.18263 -0.02667 -0.30869 -0.30687 33 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 34 1PY 0.01571 0.03645 0.01516 -0.05435 0.02752 35 1PZ -0.04585 -0.04853 0.01271 0.04140 0.04128 36 12 H 1S 0.01326 0.09189 -0.05033 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 38 14 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09544 39 15 O 1S 0.39512 0.16921 0.59366 0.15446 0.03065 40 1PX 0.02486 -0.01491 0.04289 0.05874 -0.02198 41 1PY -0.23577 -0.03173 -0.17857 -0.06509 0.01467 42 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 43 16 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 44 17 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 45 18 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 46 1PX 0.02957 -0.02665 -0.03269 0.00838 0.00905 47 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 48 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 49 19 S 1S 0.62511 -0.05900 0.05842 0.03922 -0.00586 50 1PX -0.12198 -0.02339 -0.01399 0.03445 0.01738 51 1PY 0.01079 0.16725 0.42120 0.08141 -0.00053 52 1PZ -0.18347 0.09979 0.09835 -0.05423 -0.04740 53 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 54 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 55 1D-1 0.04962 -0.02977 -0.05369 -0.00610 0.00755 56 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 57 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26365 0.30220 0.10913 0.16770 -0.18833 2 1PX -0.03379 -0.11956 -0.06545 -0.05362 0.07108 3 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 4 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07415 5 2 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 6 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 7 1PY 0.06896 -0.04313 -0.17302 -0.07631 0.08888 8 1PZ 0.07018 -0.08816 0.08590 -0.08116 0.10135 9 3 C 1S 0.10888 -0.19991 0.21730 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10162 0.08221 -0.11979 11 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 12 1PZ 0.04171 0.06553 0.14592 0.06734 -0.08918 13 4 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 14 1PX -0.14826 0.22228 -0.01402 -0.04674 0.09433 15 1PY 0.01979 -0.00032 0.30596 -0.10001 0.13130 16 1PZ -0.08518 0.12750 -0.08085 0.02868 0.05402 17 5 C 1S 0.28025 -0.19862 -0.29884 0.04901 -0.12705 18 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18488 19 1PY -0.05310 -0.07509 0.18804 0.06582 -0.06200 20 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 21 6 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 22 1PX 0.08463 -0.16802 -0.14114 0.00150 -0.04887 23 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 24 1PZ 0.09582 -0.12550 -0.13065 -0.02701 0.00519 25 7 H 1S 0.15464 0.19283 -0.06936 0.12476 -0.16430 26 8 H 1S -0.12726 0.19353 0.05821 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27446 -0.15001 0.12079 -0.20912 29 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07431 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 32 11 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 33 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10618 34 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 35 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 39 15 O 1S 0.05732 -0.05197 -0.03151 0.41804 0.29725 40 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01834 41 1PY 0.03716 0.03395 -0.03244 0.25308 0.15718 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 43 16 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 44 17 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 45 18 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 46 1PX 0.00669 -0.00849 -0.00029 -0.03161 -0.03586 47 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 48 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 49 19 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 50 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 51 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 52 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00339 53 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 54 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 55 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 56 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 57 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03858 -0.03062 -0.19098 -0.01700 -0.01867 2 1PX 0.30359 0.01606 0.14047 -0.04009 -0.10126 3 1PY 0.00764 0.30611 -0.03166 0.03914 0.03066 4 1PZ 0.20127 -0.07350 0.09188 0.05559 -0.04724 5 2 C 1S -0.00557 0.08365 0.17286 0.01086 0.01849 6 1PX -0.00725 -0.23842 -0.00776 -0.08596 0.04000 7 1PY -0.27423 0.02785 0.20117 0.05545 0.01573 8 1PZ 0.07678 -0.16297 -0.07576 0.05894 0.05471 9 3 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06877 10 1PX -0.11643 0.17190 -0.10944 -0.11267 -0.09374 11 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 12 1PZ -0.02313 0.17010 -0.05929 0.21458 0.02851 13 4 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 14 1PX -0.15140 0.08170 0.16006 -0.10871 -0.12602 15 1PY 0.05270 0.27298 -0.03030 0.07569 0.08706 16 1PZ -0.09880 -0.01192 0.05991 0.20843 -0.02676 17 5 C 1S -0.00619 0.07846 -0.18114 -0.00659 -0.00804 18 1PX -0.11175 -0.19916 -0.05140 -0.07878 0.04877 19 1PY 0.22486 -0.20048 0.18749 0.05286 -0.05404 20 1PZ -0.12769 -0.07263 -0.10222 0.08093 0.08924 21 6 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 22 1PX 0.25918 0.12188 -0.10274 -0.04041 -0.13823 23 1PY 0.22778 -0.24829 -0.12712 -0.01216 -0.11628 24 1PZ 0.11134 0.14845 -0.04242 0.07615 -0.02685 25 7 H 1S 0.19354 0.16450 0.10400 0.08800 0.09189 26 8 H 1S -0.25328 0.02634 -0.21268 -0.00538 0.07160 27 9 H 1S -0.18350 0.11601 0.24060 0.03694 -0.00013 28 10 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 29 1PX 0.22168 0.17262 0.20519 -0.07226 0.13490 30 1PY 0.15024 -0.20805 0.29068 0.13076 -0.00039 31 1PZ 0.09526 0.21578 -0.00983 0.19772 0.06728 32 11 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 33 1PX 0.25319 0.06636 -0.26016 -0.09830 0.07588 34 1PY 0.02639 0.32442 0.11957 0.11919 -0.06327 35 1PZ 0.14570 -0.02013 -0.21399 0.22734 0.09508 36 12 H 1S -0.17605 0.10699 -0.24343 -0.02849 0.06250 37 13 H 1S -0.25527 0.03184 0.21004 0.02027 0.12017 38 14 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 39 15 O 1S 0.01549 -0.02771 0.00328 -0.09496 0.27029 40 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05676 41 1PY 0.06263 -0.00537 0.04540 -0.12518 0.48181 42 1PZ 0.09598 0.13691 0.01596 -0.15938 -0.00977 43 16 H 1S 0.07234 -0.22059 0.18061 0.03610 -0.04288 44 17 H 1S 0.07796 -0.21223 -0.17339 -0.02488 0.06888 45 18 O 1S 0.00681 0.05618 -0.05058 0.08531 -0.25814 46 1PX 0.00312 -0.04405 -0.01649 0.29475 0.30342 47 1PY -0.02291 -0.05165 0.05081 0.00582 0.20710 48 1PZ 0.04022 0.00128 0.03779 -0.26847 0.35891 49 19 S 1S 0.03071 -0.00735 0.01927 -0.00646 0.07336 50 1PX 0.00189 -0.06359 -0.04072 0.39724 0.22148 51 1PY -0.03499 0.00451 -0.02760 0.18219 -0.30997 52 1PZ 0.08732 0.08972 -0.00890 -0.21496 -0.00505 53 1D 0 0.00267 -0.00280 0.00171 0.01162 0.01557 54 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 55 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 56 1D+2 0.00076 0.00395 0.00908 -0.03260 -0.01039 57 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 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 -0.03620 -0.03056 0.01382 0.05908 0.02612 2 1PX -0.20466 -0.23912 0.18039 -0.03973 -0.03048 3 1PY -0.11154 -0.06664 -0.04194 0.00137 -0.28760 4 1PZ -0.09231 -0.14957 0.11778 -0.08939 0.20262 5 2 C 1S 0.01946 -0.06579 0.01679 -0.06879 0.04245 6 1PX 0.14707 -0.06088 -0.08301 0.07925 0.08194 7 1PY 0.17234 0.40624 -0.01155 -0.10182 0.18471 8 1PZ 0.06741 -0.17333 -0.05848 0.00146 0.14731 9 3 C 1S 0.02346 -0.04403 -0.02538 -0.01000 -0.05468 10 1PX -0.17792 0.17302 0.15875 -0.01772 -0.13878 11 1PY -0.12358 0.06545 0.24163 -0.02060 0.22698 12 1PZ -0.05115 0.06960 0.03754 -0.13015 0.01360 13 4 C 1S 0.03933 0.04620 -0.03068 0.01777 -0.04983 14 1PX -0.21370 -0.15731 0.19043 0.15517 -0.01940 15 1PY -0.03501 -0.03195 -0.13918 0.07409 -0.14790 16 1PZ -0.14803 -0.08088 0.08456 0.01859 0.20634 17 5 C 1S 0.02378 0.05966 -0.02715 0.05498 0.06995 18 1PX 0.18483 -0.11684 -0.03916 -0.06128 0.08357 19 1PY 0.06893 0.40580 0.02034 -0.12807 -0.03322 20 1PZ 0.10007 -0.17746 -0.07195 -0.05217 0.21987 21 6 C 1S -0.02187 0.03194 0.05396 -0.04950 0.00717 22 1PX -0.17867 0.23998 0.09810 0.12995 -0.09952 23 1PY -0.04143 0.11256 0.13238 0.02550 0.33999 24 1PZ -0.10191 0.12754 0.00213 0.02962 -0.01312 25 7 H 1S 0.12417 -0.11247 -0.01219 -0.27503 0.09300 26 8 H 1S 0.13025 0.17881 -0.15482 0.09509 -0.07942 27 9 H 1S 0.09218 0.29312 0.02057 -0.10803 0.09916 28 10 C 1S -0.02746 -0.02140 0.01516 -0.03231 -0.04341 29 1PX 0.13820 -0.11002 -0.10615 -0.15900 0.01854 30 1PY 0.10662 -0.08608 -0.26419 0.25774 -0.12940 31 1PZ 0.09385 -0.08807 0.07894 -0.37963 0.16335 32 11 C 1S -0.06368 0.02051 -0.01738 0.02974 -0.02586 33 1PX 0.20499 0.13065 -0.18682 -0.00439 -0.06034 34 1PY 0.00259 0.02102 -0.13429 0.43051 0.38980 35 1PZ 0.02516 0.09362 -0.20412 -0.08181 0.05958 36 12 H 1S 0.02137 -0.29557 -0.05236 0.08178 0.12640 37 13 H 1S 0.11425 -0.17799 -0.09178 -0.11137 -0.13534 38 14 H 1S 0.07342 0.09709 -0.20744 0.17898 0.18921 39 15 O 1S -0.08592 0.05093 0.05636 0.05409 0.03581 40 1PX 0.12504 -0.02934 0.23423 0.11546 -0.12702 41 1PY -0.12770 0.06868 0.09116 0.10287 0.05870 42 1PZ 0.40023 -0.05095 0.28495 0.05756 0.02351 43 16 H 1S 0.01232 -0.01759 -0.18775 0.29806 -0.17257 44 17 H 1S 0.00471 0.02795 0.00581 -0.28427 -0.27238 45 18 O 1S 0.20929 -0.04086 0.06796 0.02769 -0.06068 46 1PX -0.03617 0.03000 0.24969 0.14103 -0.10617 47 1PY -0.37227 0.03605 -0.27041 -0.14042 0.12736 48 1PZ 0.02254 0.05638 0.17383 0.10484 0.08066 49 19 S 1S 0.07592 -0.00170 0.08339 0.05279 -0.02533 50 1PX 0.04417 0.00841 0.24945 0.12809 -0.11597 51 1PY 0.07933 -0.05551 -0.06346 -0.05517 -0.05338 52 1PZ 0.34095 -0.00662 0.24285 0.13849 -0.02363 53 1D 0 -0.04884 0.00614 -0.04651 -0.01240 0.00823 54 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 55 1D-1 0.01012 0.00270 0.02947 0.00885 0.02580 56 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 57 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 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 0.00548 0.02910 0.00091 0.01795 0.00650 2 1PX -0.19358 -0.25700 -0.15970 0.03882 0.02851 3 1PY 0.20735 -0.10008 0.07030 -0.25491 -0.03230 4 1PZ 0.22891 -0.15143 0.08846 0.17815 0.08669 5 2 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01873 6 1PX -0.22451 0.26394 0.03537 -0.10739 -0.08861 7 1PY -0.01657 0.07996 -0.01518 0.25270 0.05093 8 1PZ 0.25873 0.18733 0.11823 -0.09243 -0.05116 9 3 C 1S 0.02278 0.06338 0.00112 0.01128 0.01115 10 1PX -0.14892 -0.27712 -0.01789 0.11987 0.10695 11 1PY 0.06819 -0.04911 -0.01513 -0.28992 -0.06186 12 1PZ 0.27285 -0.08628 -0.15362 0.15394 0.04627 13 4 C 1S 0.02286 -0.05795 -0.00766 0.00237 0.01047 14 1PX -0.08806 0.26405 0.00373 0.03811 -0.01315 15 1PY 0.08962 0.09196 -0.01523 0.34540 0.09022 16 1PZ 0.21230 0.04261 0.10914 -0.05560 -0.02377 17 5 C 1S -0.02773 -0.00491 -0.00713 -0.01802 -0.00694 18 1PX -0.25211 -0.22496 -0.18171 -0.06700 -0.02087 19 1PY 0.09009 -0.15408 0.06970 -0.30202 -0.05382 20 1PZ 0.17331 -0.21045 0.14179 0.10412 0.06674 21 6 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 22 1PX -0.11077 0.28661 -0.07795 -0.02810 -0.05025 23 1PY -0.03925 0.07553 0.01365 0.31418 0.07632 24 1PZ 0.32502 0.08951 0.24443 -0.01786 0.02510 25 7 H 1S -0.11057 0.18918 -0.02598 -0.05172 -0.11264 26 8 H 1S 0.04226 0.24987 0.07407 -0.12847 -0.06257 27 9 H 1S -0.07574 -0.03089 -0.05142 0.24623 0.06158 28 10 C 1S 0.00245 -0.03784 -0.02885 -0.02395 -0.01987 29 1PX -0.18274 0.15949 0.14554 0.05425 -0.04850 30 1PY 0.14395 0.09794 -0.07633 0.13261 0.01236 31 1PZ -0.00644 0.21886 -0.17708 -0.08402 -0.15181 32 11 C 1S -0.01310 0.05461 0.01165 -0.02088 -0.01032 33 1PX -0.09836 -0.16789 -0.10485 0.05105 0.03000 34 1PY -0.10080 -0.12033 -0.04590 -0.17563 -0.06269 35 1PZ 0.01524 -0.19118 0.02755 -0.00377 0.00906 36 12 H 1S -0.06657 0.01356 -0.04382 0.24684 0.05703 37 13 H 1S 0.01964 -0.23747 -0.01737 -0.17206 -0.02071 38 14 H 1S -0.10200 -0.16649 -0.05011 -0.10169 -0.02817 39 15 O 1S 0.04372 -0.00146 -0.04436 -0.00841 -0.00583 40 1PX -0.01556 0.14003 -0.46465 -0.11617 0.32800 41 1PY -0.02689 0.04911 -0.08797 -0.08744 0.26562 42 1PZ 0.03724 0.00698 0.34555 -0.12966 0.51018 43 16 H 1S 0.10695 -0.05579 -0.00492 0.12881 0.06985 44 17 H 1S 0.05070 0.04601 0.02521 0.13927 0.04937 45 18 O 1S -0.00496 -0.00502 0.01089 0.01009 0.00142 46 1PX -0.26793 -0.10733 0.47261 0.13631 -0.32077 47 1PY -0.14340 0.07512 0.11351 -0.15192 0.45470 48 1PZ 0.29538 -0.04283 -0.29304 0.03706 -0.28776 49 19 S 1S 0.00177 -0.01393 0.02028 0.01518 0.00920 50 1PX -0.15966 -0.01851 0.05204 0.01908 0.00136 51 1PY -0.07423 0.01704 0.04470 -0.01179 0.07675 52 1PZ 0.14038 -0.02932 -0.01626 0.00642 0.02167 53 1D 0 -0.05227 0.00898 0.03630 -0.01720 0.07003 54 1D+1 0.02176 0.00639 -0.03869 -0.01337 0.02848 55 1D-1 -0.01105 0.00252 0.07589 -0.03891 0.12109 56 1D+2 -0.03279 0.00837 0.02053 -0.00535 0.04000 57 1D-2 0.02977 0.03571 -0.12947 -0.04136 0.10623 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 0.00268 0.00274 0.00184 -0.00172 0.00091 2 1PX 0.21285 -0.00197 0.16258 -0.16605 -0.09777 3 1PY -0.10768 0.01225 -0.06427 0.06275 0.04284 4 1PZ -0.34336 0.03996 -0.24054 0.23768 0.15011 5 2 C 1S 0.00056 -0.01733 -0.00362 0.00972 -0.01194 6 1PX 0.20842 -0.19963 0.07470 -0.14288 0.16010 7 1PY -0.07393 0.07082 -0.03706 0.07150 -0.07347 8 1PZ -0.28634 0.22081 -0.12056 0.24812 -0.27246 9 3 C 1S 0.01277 0.00724 0.00844 0.00245 0.00354 10 1PX -0.01357 -0.20925 -0.16360 0.11143 0.03912 11 1PY -0.03584 0.09704 0.08303 -0.06930 -0.03798 12 1PZ 0.01098 0.37556 0.25462 -0.17909 -0.05788 13 4 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 14 1PX -0.15785 -0.01321 -0.13214 -0.05246 0.17924 15 1PY 0.11686 0.02548 0.05736 0.01486 -0.04835 16 1PZ 0.35684 -0.01762 0.22630 0.14548 -0.30015 17 5 C 1S -0.02149 0.00095 -0.00418 -0.01102 -0.00904 18 1PX -0.10364 0.25593 -0.05763 0.15897 0.13981 19 1PY -0.01863 -0.10349 0.01742 -0.07863 -0.07094 20 1PZ 0.06157 -0.37367 0.07670 -0.27847 -0.23027 21 6 C 1S 0.00449 0.00096 0.00159 0.00369 0.00034 22 1PX 0.10423 0.22123 0.05861 0.13552 -0.19447 23 1PY -0.01527 -0.09225 -0.02302 -0.05194 0.08145 24 1PZ -0.09664 -0.35666 -0.08188 -0.18453 0.29678 25 7 H 1S -0.01370 -0.08124 -0.03796 0.01146 -0.01290 26 8 H 1S 0.01172 -0.01741 -0.00075 0.00583 -0.00292 27 9 H 1S 0.00691 0.00637 -0.00268 0.00189 0.00493 28 10 C 1S -0.00846 -0.02846 -0.02554 0.01566 -0.03005 29 1PX 0.01662 -0.21309 -0.10201 0.24962 -0.32524 30 1PY 0.02210 0.14209 0.05457 -0.16347 0.20199 31 1PZ -0.03390 0.10940 0.07714 -0.25134 0.33663 32 11 C 1S -0.03819 0.00160 -0.02783 -0.05734 -0.04037 33 1PX -0.29366 0.01891 -0.01813 -0.28191 -0.21122 34 1PY -0.04289 0.00253 -0.02824 -0.00184 0.01417 35 1PZ 0.38785 0.01224 -0.03828 0.39112 0.30781 36 12 H 1S 0.00652 0.00871 -0.00154 -0.00515 0.00700 37 13 H 1S -0.02953 0.00572 -0.00169 -0.00650 -0.00267 38 14 H 1S -0.02401 0.00905 -0.06033 0.00561 0.03855 39 15 O 1S -0.01921 0.04051 0.03105 -0.05284 0.04917 40 1PX -0.04157 -0.20509 -0.26777 -0.04671 -0.20260 41 1PY -0.17929 -0.08987 0.29797 0.10171 0.02076 42 1PZ 0.25909 0.25073 -0.12154 -0.05769 0.10054 43 16 H 1S 0.02582 0.05519 0.00129 -0.01468 -0.00334 44 17 H 1S 0.05506 0.00596 -0.00528 0.01738 0.00936 45 18 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 46 1PX -0.05396 0.20833 -0.11624 -0.22850 -0.11349 47 1PY 0.02674 0.14322 -0.12530 -0.15793 -0.02208 48 1PZ 0.29367 -0.00905 -0.38176 -0.00873 -0.01155 49 19 S 1S -0.12814 -0.12406 0.40074 0.22274 0.06945 50 1PX -0.05685 -0.10185 0.09572 0.19454 0.18855 51 1PY 0.01823 -0.02370 -0.07416 0.03698 -0.04994 52 1PZ -0.07161 -0.01440 0.26012 0.00784 -0.01127 53 1D 0 -0.08089 -0.00551 0.11078 0.00098 -0.01036 54 1D+1 0.02487 -0.01594 0.00135 0.03538 0.03052 55 1D-1 0.07674 0.08469 -0.10787 -0.06422 0.00147 56 1D+2 -0.11434 -0.04960 0.22884 0.08443 0.05578 57 1D-2 -0.00825 -0.06147 -0.01241 0.02907 -0.02783 31 32 33 34 35 V V V V V Eigenvalues -- -0.00814 0.02268 0.03184 0.04512 0.09321 1 1 C 1S -0.00140 0.00110 -0.00079 -0.00278 -0.00385 2 1PX 0.13518 -0.11999 0.13825 0.19242 0.18864 3 1PY -0.05655 0.04824 -0.06170 -0.08088 -0.07838 4 1PZ -0.20565 0.18186 -0.21087 -0.29361 -0.28915 5 2 C 1S 0.00198 0.00448 -0.00980 0.00286 0.00324 6 1PX -0.08952 0.06746 -0.26145 -0.09760 -0.19294 7 1PY 0.03870 -0.02724 0.10690 0.04223 0.08325 8 1PZ 0.13876 -0.08707 0.35874 0.15047 0.28944 9 3 C 1S 0.00757 -0.01521 -0.00805 0.02058 -0.03406 10 1PX -0.12985 0.10271 0.16424 -0.12418 0.19254 11 1PY 0.05621 -0.05370 -0.09455 0.05249 -0.08691 12 1PZ 0.19846 -0.16521 -0.26928 0.21021 -0.32657 13 4 C 1S 0.00389 0.02479 0.00337 -0.02123 0.03617 14 1PX 0.14020 -0.11882 0.15316 0.10775 -0.19561 15 1PY -0.05252 0.05460 -0.05226 -0.06358 0.10299 16 1PZ -0.18629 0.21953 -0.28386 -0.17780 0.33794 17 5 C 1S 0.00662 -0.00194 -0.00827 -0.00243 -0.00428 18 1PX -0.05904 -0.01757 -0.25219 0.11395 0.18811 19 1PY 0.03438 0.00234 0.08449 -0.04841 -0.07512 20 1PZ 0.10459 0.02246 0.36251 -0.17600 -0.28380 21 6 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00570 22 1PX -0.02220 0.10036 0.14851 -0.21044 -0.18656 23 1PY 0.01016 -0.04317 -0.06144 0.08909 0.08104 24 1PZ 0.03378 -0.14832 -0.23567 0.32168 0.29077 25 7 H 1S -0.02330 0.01797 0.00981 0.00286 0.01668 26 8 H 1S 0.00122 0.00094 -0.00418 0.00197 0.00185 27 9 H 1S -0.00026 -0.00037 0.00187 0.00145 -0.00712 28 10 C 1S -0.00153 0.01107 -0.00549 0.01872 0.00568 29 1PX 0.10628 -0.07107 -0.21394 0.21096 -0.15289 30 1PY -0.06369 0.04330 0.12382 -0.12087 0.08024 31 1PZ -0.12108 0.08828 0.21795 -0.20422 0.13976 32 11 C 1S 0.05026 0.01459 -0.03755 -0.04601 0.02521 33 1PX 0.09938 0.10401 -0.16911 -0.15401 0.14514 34 1PY 0.00824 -0.00804 0.00567 -0.00335 0.00482 35 1PZ -0.14305 -0.16405 0.22973 0.19297 -0.16372 36 12 H 1S -0.00157 -0.00077 0.00297 -0.00167 0.00679 37 13 H 1S 0.00125 -0.00063 -0.00298 -0.00199 -0.00171 38 14 H 1S 0.04459 -0.02866 0.01933 0.00363 -0.02971 39 15 O 1S -0.01287 0.10000 0.04087 0.02253 0.04709 40 1PX -0.26866 -0.13192 -0.02214 0.08277 -0.00352 41 1PY -0.06695 -0.29558 -0.01177 -0.14236 -0.04241 42 1PZ 0.12900 -0.15764 -0.00556 -0.20515 0.09272 43 16 H 1S 0.01026 -0.00656 -0.01346 0.01727 -0.02411 44 17 H 1S 0.00952 -0.00748 0.00118 -0.01248 0.00425 45 18 O 1S 0.00656 0.09225 -0.00043 0.07024 -0.05580 46 1PX -0.30377 -0.15161 0.00935 0.05157 -0.04891 47 1PY -0.03319 0.35067 0.03488 0.22901 -0.06985 48 1PZ 0.17776 0.00500 -0.05487 -0.04843 -0.05517 49 19 S 1S -0.04106 -0.17549 0.02148 -0.07277 0.00052 50 1PX 0.60120 0.42775 -0.02323 -0.01984 0.03216 51 1PY 0.12415 -0.12789 -0.08787 -0.06525 -0.15926 52 1PZ -0.32416 0.43619 0.12964 0.44793 -0.15168 53 1D 0 -0.05869 -0.00706 0.00178 0.01404 -0.02375 54 1D+1 0.03527 0.08702 0.01915 0.05621 -0.02734 55 1D-1 0.01615 0.06039 0.00058 0.03998 -0.06538 56 1D+2 0.02529 -0.12329 0.00463 -0.10653 0.01392 57 1D-2 0.01007 -0.02506 -0.02144 -0.00038 -0.03667 36 37 38 39 40 V V V V V Eigenvalues -- 0.10419 0.14092 0.14311 0.15866 0.16928 1 1 C 1S -0.00117 -0.05682 -0.00980 0.18095 -0.13105 2 1PX 0.03592 -0.03982 0.09451 0.09715 0.03376 3 1PY -0.01501 0.24184 0.10949 -0.30813 0.41393 4 1PZ -0.05707 -0.08430 0.02818 0.15094 -0.09155 5 2 C 1S -0.00248 -0.10994 0.14091 0.12573 0.13903 6 1PX -0.04972 -0.15483 0.30725 0.16262 0.29307 7 1PY 0.01994 0.14354 0.03280 -0.05028 0.14347 8 1PZ 0.06278 -0.15685 0.20630 0.11831 0.15468 9 3 C 1S -0.01692 -0.05889 -0.09479 -0.35236 -0.16149 10 1PX 0.05433 -0.21678 0.33495 0.10571 0.22109 11 1PY -0.02662 0.43057 0.09499 0.33762 -0.00221 12 1PZ -0.11285 -0.24830 0.17332 0.00382 0.15070 13 4 C 1S 0.01246 0.11937 -0.14080 0.42698 0.23707 14 1PX -0.05203 -0.04964 0.34552 -0.12275 -0.13702 15 1PY 0.03118 0.47001 0.27458 0.17309 -0.21445 16 1PZ 0.07243 -0.15650 0.12478 -0.15342 -0.04136 17 5 C 1S -0.00214 0.05520 0.17346 -0.11806 -0.14735 18 1PX 0.03368 0.00682 0.30466 -0.10511 -0.28261 19 1PY -0.01601 0.15991 0.29379 -0.16940 -0.15202 20 1PZ -0.05668 -0.03387 0.13268 -0.01898 -0.14177 21 6 C 1S 0.00069 0.06623 0.02310 -0.17005 0.16970 22 1PX -0.03528 -0.07482 0.11460 0.04580 -0.16709 23 1PY 0.01564 0.22721 0.06835 -0.33916 0.31229 24 1PZ 0.05099 -0.11624 0.05089 0.12184 -0.19648 25 7 H 1S -0.00360 0.11423 -0.11377 -0.02936 -0.10500 26 8 H 1S -0.00151 -0.10076 0.13692 0.08154 0.04777 27 9 H 1S -0.00298 -0.18690 -0.03165 0.02036 -0.17157 28 10 C 1S -0.01124 -0.03451 -0.10055 0.04833 0.02271 29 1PX -0.11086 0.03759 0.14705 0.02454 0.04121 30 1PY 0.05894 0.10113 0.13042 0.04344 0.00118 31 1PZ 0.09806 -0.09222 0.08763 -0.03711 0.04916 32 11 C 1S -0.00099 0.02886 -0.06464 -0.10258 -0.06587 33 1PX 0.02007 -0.08695 0.13140 0.08399 0.05461 34 1PY -0.01284 0.08907 0.04140 0.01005 -0.07390 35 1PZ -0.03673 -0.02687 0.11080 0.05509 0.01520 36 12 H 1S 0.00359 0.18396 0.02546 -0.04314 0.12128 37 13 H 1S -0.00103 0.05680 0.17097 -0.07458 -0.07709 38 14 H 1S -0.02011 -0.06525 -0.14943 0.00641 0.10038 39 15 O 1S -0.16449 0.00125 -0.00063 -0.00075 -0.00078 40 1PX -0.15170 0.00095 0.00124 0.00438 0.00106 41 1PY 0.28834 -0.01019 0.00342 -0.00160 0.00251 42 1PZ -0.14120 -0.00365 -0.00158 -0.00132 0.00138 43 16 H 1S -0.02010 -0.15602 0.04232 -0.12287 0.02152 44 17 H 1S 0.02147 0.14546 0.05884 0.09317 -0.05111 45 18 O 1S 0.16924 -0.00086 0.00160 -0.00077 -0.00029 46 1PX 0.11597 -0.00400 0.00197 -0.00068 0.00113 47 1PY 0.11652 0.00289 0.00238 -0.00098 -0.00185 48 1PZ 0.29299 -0.00394 0.00040 -0.00251 -0.00006 49 19 S 1S 0.00722 -0.00152 0.00077 0.00155 0.00134 50 1PX -0.01020 0.00643 -0.00206 -0.00261 -0.00351 51 1PY 0.70651 -0.01080 0.00277 -0.00338 0.00225 52 1PZ 0.16318 0.00497 0.00804 0.00219 -0.00164 53 1D 0 0.12299 -0.00577 0.00023 -0.00167 0.00185 54 1D+1 0.03173 0.00079 0.00168 0.00326 0.00197 55 1D-1 0.24984 -0.00287 0.00310 -0.00173 -0.00005 56 1D+2 0.07027 -0.00420 0.00197 -0.00373 -0.00086 57 1D-2 0.14535 -0.00438 -0.00117 -0.00056 0.00201 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19371 0.20682 0.20817 1 1 C 1S 0.08934 0.24750 -0.00711 -0.26444 -0.21012 2 1PX 0.06589 0.18975 0.28319 -0.03679 -0.08699 3 1PY 0.11813 0.07820 0.15716 -0.06185 -0.10801 4 1PZ 0.01275 0.09406 0.14579 -0.00462 -0.02543 5 2 C 1S -0.16530 -0.21579 -0.23299 0.22515 0.19130 6 1PX -0.08918 0.10839 0.14493 -0.13041 -0.01683 7 1PY 0.16879 0.15326 0.11873 -0.02917 -0.21897 8 1PZ -0.10979 0.04472 0.05733 -0.07640 0.04991 9 3 C 1S 0.26522 0.32850 -0.21306 0.05078 -0.07844 10 1PX -0.05573 0.27101 -0.17420 0.08573 0.13830 11 1PY 0.12083 0.20753 -0.16273 0.07659 0.00140 12 1PZ -0.07738 0.06161 -0.03819 0.01410 0.10758 13 4 C 1S 0.30742 -0.18681 -0.04012 -0.12123 -0.06443 14 1PX 0.26310 -0.28061 -0.12254 -0.20198 0.06548 15 1PY -0.15364 -0.07102 0.04141 0.04589 0.10555 16 1PZ 0.17102 -0.10916 -0.08075 -0.11628 0.03414 17 5 C 1S -0.17965 0.02217 -0.27253 -0.21826 0.04243 18 1PX 0.14249 -0.05881 0.15238 0.29256 0.01097 19 1PY -0.17569 -0.07351 -0.04072 -0.10438 0.14904 20 1PZ 0.14896 -0.03248 0.11121 0.21638 -0.03386 21 6 C 1S 0.23122 -0.15213 0.03384 0.45053 0.02001 22 1PX 0.19470 0.00296 0.32821 0.11307 -0.06972 23 1PY -0.02129 -0.05330 0.13543 -0.12059 0.00689 24 1PZ 0.12879 0.02446 0.17643 0.10359 -0.04825 25 7 H 1S 0.17382 0.07007 0.10641 -0.17659 0.42275 26 8 H 1S -0.02477 -0.00721 0.31025 0.19367 0.09522 27 9 H 1S -0.08355 0.07007 0.11633 -0.18955 0.05264 28 10 C 1S -0.16170 -0.30270 0.12925 0.01330 -0.13595 29 1PX 0.04085 0.20961 -0.21606 0.13888 -0.23530 30 1PY 0.17259 0.30851 -0.19102 0.05895 0.14355 31 1PZ -0.08103 0.01677 -0.09499 0.10347 -0.30559 32 11 C 1S -0.21987 0.11683 0.00822 0.04273 -0.11735 33 1PX 0.32502 -0.27303 -0.13129 -0.19548 -0.12376 34 1PY -0.19496 -0.02752 -0.01380 0.07244 -0.32847 35 1PZ 0.18311 -0.18479 -0.09205 -0.13508 -0.10567 36 12 H 1S -0.10684 -0.07507 0.11415 -0.05010 0.10841 37 13 H 1S -0.04626 0.09907 0.31721 -0.32875 -0.06478 38 14 H 1S 0.05909 0.16756 0.11011 0.08880 0.39040 39 15 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00127 40 1PX -0.00794 -0.01166 0.00477 0.00098 -0.00519 41 1PY 0.00205 -0.00323 -0.00013 -0.00118 0.00080 42 1PZ -0.00044 0.00102 -0.00210 0.00018 -0.00328 43 16 H 1S -0.06983 -0.00542 -0.01796 0.01865 -0.18495 44 17 H 1S -0.15246 -0.01732 0.02451 0.10351 -0.16994 45 18 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 46 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00292 47 1PY -0.00157 0.00093 -0.00004 0.00084 -0.00063 48 1PZ -0.00097 0.00206 -0.00100 -0.00061 -0.00186 49 19 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 50 1PX -0.01085 0.00881 -0.00007 0.00322 -0.00424 51 1PY 0.00403 0.00199 -0.00271 -0.00100 -0.00161 52 1PZ 0.00389 -0.00381 -0.00129 -0.00079 -0.00019 53 1D 0 0.00600 -0.00261 -0.00169 -0.00329 -0.00207 54 1D+1 0.01023 -0.00236 -0.00162 -0.00381 0.00785 55 1D-1 -0.00156 0.00238 -0.00061 0.00224 -0.00135 56 1D+2 -0.00428 0.00325 0.00087 0.00122 0.00206 57 1D-2 -0.00264 -0.00332 0.00234 -0.00018 -0.00106 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 0.14946 -0.16107 0.02922 -0.25579 -0.09354 2 1PX -0.03049 0.00431 0.09701 -0.03485 0.36172 3 1PY -0.03471 0.02030 0.12850 -0.25004 -0.06237 4 1PZ -0.01314 -0.00372 0.02919 0.04815 0.25716 5 2 C 1S 0.12889 -0.21373 -0.06218 0.29187 -0.03335 6 1PX 0.01942 -0.05470 0.12046 -0.20754 -0.06667 7 1PY 0.22767 -0.37529 0.03953 0.00142 0.22503 8 1PZ -0.04752 0.07700 0.06562 -0.13879 -0.10913 9 3 C 1S -0.11445 0.08759 -0.03333 0.15168 0.06259 10 1PX -0.02431 0.02294 0.04307 0.11073 -0.06900 11 1PY 0.02190 0.20965 -0.09861 0.03902 -0.01987 12 1PZ -0.03492 -0.06935 0.08327 0.05718 -0.04279 13 4 C 1S 0.01204 0.12226 -0.05335 0.05868 -0.03702 14 1PX 0.02033 0.01568 -0.01042 -0.04523 0.03671 15 1PY 0.11404 -0.04328 -0.08774 -0.21349 0.01955 16 1PZ -0.00017 0.01891 -0.00892 0.01088 0.01374 17 5 C 1S 0.07155 -0.21049 0.09606 -0.12078 0.04998 18 1PX 0.03629 -0.06330 0.02095 -0.13906 -0.09473 19 1PY -0.00745 0.15770 -0.09728 -0.04127 0.19625 20 1PZ 0.02229 -0.08072 0.04311 -0.07731 -0.11305 21 6 C 1S -0.04375 0.08824 0.15118 -0.23700 -0.05272 22 1PX 0.00928 -0.02627 -0.15496 0.18152 -0.23488 23 1PY -0.06437 -0.00178 -0.10127 0.21894 -0.20400 24 1PZ 0.02521 -0.01811 -0.07554 0.05980 -0.09847 25 7 H 1S 0.16262 0.02001 0.43398 0.13918 0.02272 26 8 H 1S -0.13352 0.11485 0.05520 0.20227 0.44779 27 9 H 1S -0.30691 0.45580 0.04393 -0.27130 -0.19298 28 10 C 1S -0.32048 -0.27194 -0.17409 -0.16219 -0.02770 29 1PX -0.09128 0.10667 -0.24383 0.00834 -0.00082 30 1PY -0.39184 -0.12510 -0.00514 0.08564 -0.04319 31 1PZ 0.13538 0.15518 -0.23619 -0.04559 0.02113 32 11 C 1S -0.13411 -0.10101 -0.03341 -0.03436 0.22570 33 1PX -0.08102 0.06164 0.03076 0.06839 0.08655 34 1PY -0.11112 0.06529 0.39461 0.21542 -0.11318 35 1PZ -0.08032 0.01897 0.01477 0.03270 0.11232 36 12 H 1S -0.07920 0.32909 -0.17797 0.09403 0.18265 37 13 H 1S 0.00414 -0.08846 -0.26981 0.39073 -0.23458 38 14 H 1S 0.21817 -0.01555 -0.29620 -0.16510 -0.16783 39 15 O 1S -0.00284 -0.00206 0.00013 -0.00017 -0.00045 40 1PX 0.00072 -0.00177 -0.00199 -0.00439 -0.00380 41 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 42 1PZ -0.00568 -0.00241 -0.00308 -0.00013 0.00283 43 16 H 1S 0.58417 0.34984 -0.01312 0.03709 0.06197 44 17 H 1S 0.03951 0.10701 0.38008 0.18512 -0.30058 45 18 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 46 1PX 0.00205 0.00034 -0.00320 -0.00187 -0.00165 47 1PY -0.00001 0.00020 0.00093 0.00008 0.00030 48 1PZ 0.00014 0.00030 0.00092 0.00085 0.00394 49 19 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 50 1PX -0.00172 -0.00017 0.00497 0.00233 0.00453 51 1PY -0.00151 0.00046 -0.00458 -0.00034 0.00472 52 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00146 53 1D 0 0.00108 0.00296 0.00116 0.00331 0.00222 54 1D+1 0.00426 0.00226 -0.00546 -0.00178 -0.00332 55 1D-1 -0.00073 0.00052 0.00160 0.00138 -0.00156 56 1D+2 0.00745 0.00177 0.00587 0.00171 0.00014 57 1D-2 -0.00052 -0.00314 -0.00947 -0.00642 0.00380 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29401 0.30005 1 1 C 1S 0.29388 0.02703 0.00010 0.00009 0.00035 2 1PX -0.10225 -0.17364 0.00004 0.00007 -0.00011 3 1PY -0.03667 0.01326 0.00009 -0.00003 0.00006 4 1PZ -0.05849 -0.11878 -0.00011 -0.00014 -0.00051 5 2 C 1S 0.05889 0.08129 -0.00019 0.00030 0.00093 6 1PX 0.07721 0.05578 0.00045 0.00032 0.00102 7 1PY 0.18403 -0.10205 -0.00023 -0.00008 0.00029 8 1PZ -0.00228 0.06683 -0.00037 0.00041 0.00106 9 3 C 1S 0.03133 -0.09642 0.00032 -0.00037 -0.00280 10 1PX 0.04564 0.10046 -0.00181 0.00140 0.00146 11 1PY -0.13445 0.08064 0.00183 -0.00043 -0.00211 12 1PZ 0.07604 0.05048 0.00300 -0.00070 -0.00022 13 4 C 1S -0.08246 -0.00732 -0.00134 0.00081 -0.00464 14 1PX -0.00147 -0.19978 -0.00016 0.00922 -0.00387 15 1PY -0.13869 0.05876 0.00030 0.00093 0.00264 16 1PZ 0.03089 -0.15316 -0.00415 -0.00997 -0.00264 17 5 C 1S -0.35451 -0.12962 -0.00018 0.00137 0.00020 18 1PX 0.01053 0.08129 0.00016 -0.00038 0.00115 19 1PY 0.35768 -0.09003 0.00009 0.00134 0.00084 20 1PZ -0.08366 0.07785 0.00071 0.00179 0.00136 21 6 C 1S 0.04158 0.09339 0.00026 -0.00010 0.00050 22 1PX 0.07994 0.14221 0.00021 -0.00031 0.00029 23 1PY -0.23701 0.05179 -0.00012 -0.00019 -0.00050 24 1PZ 0.11535 0.07869 0.00009 -0.00025 0.00010 25 7 H 1S 0.03140 0.20929 -0.00228 -0.00070 -0.00206 26 8 H 1S -0.29210 -0.18607 -0.00008 -0.00006 -0.00037 27 9 H 1S -0.15916 0.04135 0.00035 0.00000 -0.00032 28 10 C 1S 0.04866 -0.16092 0.00776 -0.00195 -0.00291 29 1PX -0.04143 -0.07916 0.01339 -0.00480 -0.00951 30 1PY 0.06219 -0.05343 -0.00260 0.00313 -0.00071 31 1PZ -0.06621 -0.05630 -0.01230 0.00351 0.00694 32 11 C 1S -0.03409 0.49655 0.00251 -0.01531 0.02164 33 1PX -0.01153 0.06920 -0.00425 -0.02665 0.01338 34 1PY 0.09834 -0.07393 0.00279 -0.00331 0.00390 35 1PZ -0.02212 0.15958 -0.00077 0.02031 -0.03083 36 12 H 1S 0.54489 0.00358 0.00009 -0.00057 0.00023 37 13 H 1S -0.10489 0.05566 -0.00007 -0.00014 -0.00029 38 14 H 1S -0.02272 -0.38524 -0.00162 0.00433 -0.00679 39 15 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05330 40 1PX 0.00051 -0.00771 0.08303 -0.04254 0.00641 41 1PY -0.00024 -0.00324 -0.17073 -0.01520 0.15378 42 1PZ -0.00020 0.00426 0.11895 0.03331 -0.01166 43 16 H 1S -0.10249 0.10520 -0.00095 -0.00006 0.00051 44 17 H 1S 0.09223 -0.44231 0.00070 0.00304 -0.00266 45 18 O 1S -0.00032 0.00243 0.06194 0.00273 -0.04893 46 1PX 0.00052 -0.00564 0.10588 -0.07094 -0.04426 47 1PY 0.00031 0.00094 0.06568 -0.01461 -0.11424 48 1PZ -0.00066 0.00869 0.19190 0.05080 -0.06026 49 19 S 1S -0.00098 0.00069 -0.11266 -0.00197 0.07727 50 1PX 0.00001 0.01394 -0.00623 0.04045 -0.02240 51 1PY -0.00076 0.00730 -0.00365 0.00546 0.02699 52 1PZ -0.00008 -0.00516 0.00995 -0.01399 -0.06724 53 1D 0 0.00040 0.00254 0.47504 0.72223 0.23498 54 1D+1 -0.00201 -0.01267 0.42606 -0.50122 0.65163 55 1D-1 0.00155 -0.00171 -0.40642 -0.21809 0.10895 56 1D+2 0.00052 0.00422 0.55134 -0.40281 -0.51233 57 1D-2 -0.00149 0.00482 -0.00981 0.05330 -0.42953 56 57 V V Eigenvalues -- 0.30520 0.33598 1 1 C 1S -0.00011 -0.00004 2 1PX -0.00028 0.00005 3 1PY -0.00011 -0.00004 4 1PZ 0.00003 -0.00003 5 2 C 1S 0.00058 0.00003 6 1PX -0.00008 0.00006 7 1PY -0.00001 -0.00010 8 1PZ 0.00016 -0.00014 9 3 C 1S 0.00064 0.00109 10 1PX 0.00328 -0.00084 11 1PY -0.00131 0.00189 12 1PZ -0.00161 0.00237 13 4 C 1S -0.00220 0.00024 14 1PX -0.00090 0.00078 15 1PY -0.00006 0.00125 16 1PZ -0.00104 -0.00049 17 5 C 1S 0.00013 0.00050 18 1PX 0.00075 -0.00029 19 1PY 0.00034 0.00014 20 1PZ 0.00039 0.00043 21 6 C 1S 0.00029 -0.00014 22 1PX 0.00025 -0.00016 23 1PY -0.00018 0.00002 24 1PZ 0.00003 -0.00015 25 7 H 1S 0.00167 0.00663 26 8 H 1S -0.00005 0.00002 27 9 H 1S -0.00044 0.00010 28 10 C 1S -0.01056 0.00607 29 1PX -0.01763 0.01731 30 1PY 0.00970 -0.00629 31 1PZ 0.01286 -0.01248 32 11 C 1S 0.00463 0.00126 33 1PX 0.00422 0.00029 34 1PY 0.01423 0.00005 35 1PZ -0.00884 -0.00032 36 12 H 1S 0.00014 -0.00050 37 13 H 1S -0.00010 0.00000 38 14 H 1S -0.00295 -0.00096 39 15 O 1S -0.01359 0.08222 40 1PX -0.13164 0.01007 41 1PY 0.02257 -0.19442 42 1PZ 0.05270 -0.04868 43 16 H 1S 0.00105 0.00147 44 17 H 1S 0.00525 -0.00064 45 18 O 1S -0.01750 -0.10320 46 1PX 0.11238 -0.00860 47 1PY -0.01228 -0.22138 48 1PZ -0.09105 -0.08844 49 19 S 1S 0.02458 0.01349 50 1PX -0.00695 -0.00009 51 1PY -0.00353 -0.20606 52 1PZ -0.01749 -0.06908 53 1D 0 -0.12225 0.35707 54 1D+1 0.32330 0.12117 55 1D-1 -0.34372 0.72208 56 1D+2 -0.34754 0.14966 57 1D-2 0.77291 0.38915 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX -0.05886 1.06236 3 1PY 0.00307 -0.01545 0.98570 4 1PZ -0.03856 0.01086 0.00633 1.05509 5 2 C 1S 0.31407 0.32156 0.37798 0.10815 1.10926 6 1PX -0.30608 0.05933 -0.44145 -0.42591 -0.00789 7 1PY -0.38871 -0.44365 -0.26561 0.03512 0.06390 8 1PZ -0.09085 -0.42360 0.03287 0.59938 -0.02557 9 3 C 1S -0.00216 -0.01594 -0.00785 -0.00955 0.27506 10 1PX 0.00255 0.00254 0.01744 0.02463 -0.37032 11 1PY -0.00008 -0.00435 0.00132 -0.01950 0.05024 12 1PZ 0.00479 0.03534 0.00140 -0.01975 -0.27990 13 4 C 1S -0.02481 -0.00837 0.00871 -0.01632 -0.00903 14 1PX 0.01501 -0.03232 0.00221 0.06239 0.00521 15 1PY 0.00190 0.01490 -0.03094 -0.02392 -0.00984 16 1PZ 0.01032 0.06263 -0.02707 -0.08131 -0.00032 17 5 C 1S 0.00153 -0.00815 0.00301 -0.00491 -0.02102 18 1PX 0.00534 0.00263 -0.01681 0.02546 0.00112 19 1PY -0.01156 0.00898 0.01549 -0.00281 -0.01416 20 1PZ 0.00674 0.01597 -0.02037 -0.00857 0.00537 21 6 C 1S 0.26729 0.09422 -0.43263 0.18228 0.00211 22 1PX -0.07802 0.14235 0.09050 -0.17178 -0.00683 23 1PY 0.43895 0.09056 -0.52979 0.30745 -0.00466 24 1PZ -0.17108 -0.17225 0.30417 0.16818 -0.00004 25 7 H 1S -0.00788 -0.00967 -0.00845 -0.00327 0.05165 26 8 H 1S 0.57179 -0.64678 0.09619 -0.45512 -0.01826 27 9 H 1S -0.01807 -0.01341 -0.01271 -0.00626 0.56957 28 10 C 1S 0.02348 0.01518 0.02793 0.01809 -0.01867 29 1PX -0.02141 -0.08537 0.00475 0.09841 0.01913 30 1PY -0.01729 0.02700 -0.03836 -0.07269 -0.00311 31 1PZ -0.00604 0.07204 -0.03706 -0.11632 0.01696 32 11 C 1S 0.00412 0.00127 0.00081 0.00105 0.01956 33 1PX -0.00660 0.00648 -0.00075 -0.01272 -0.03129 34 1PY 0.00289 -0.00069 -0.00004 0.00399 0.00939 35 1PZ -0.00436 -0.01491 0.00557 0.01699 -0.00662 36 12 H 1S 0.04769 0.01568 -0.06611 0.02792 0.00867 37 13 H 1S -0.02011 -0.00525 0.02365 -0.01076 0.03963 38 14 H 1S -0.00196 -0.00737 0.00484 0.00835 0.00427 39 15 O 1S 0.00024 0.01155 -0.00434 -0.01727 0.00023 40 1PX 0.00082 -0.01105 0.00570 0.01867 -0.00715 41 1PY 0.00016 0.00423 -0.00193 -0.00682 0.00166 42 1PZ -0.00014 0.00275 -0.00167 -0.00513 0.00278 43 16 H 1S 0.00411 0.00372 0.00252 0.00327 -0.01834 44 17 H 1S -0.00127 -0.00122 -0.00166 0.00007 -0.00568 45 18 O 1S 0.00006 -0.00030 0.00037 0.00072 -0.00048 46 1PX 0.00019 0.01116 -0.00464 -0.01667 -0.00037 47 1PY 0.00041 0.00892 -0.00277 -0.01238 -0.00241 48 1PZ -0.00004 -0.01606 0.00657 0.02443 -0.00036 49 19 S 1S -0.00031 0.00372 -0.00202 -0.00670 0.00352 50 1PX 0.00014 -0.02043 0.00854 0.03129 -0.00064 51 1PY -0.00007 -0.01652 0.00649 0.02491 0.00110 52 1PZ 0.00029 0.02695 -0.00986 -0.03997 -0.00135 53 1D 0 -0.00001 0.00585 -0.00228 -0.00886 0.00000 54 1D+1 -0.00013 -0.00193 0.00080 0.00272 0.00003 55 1D-1 0.00017 0.00110 -0.00027 -0.00140 -0.00053 56 1D+2 -0.00007 0.00384 -0.00196 -0.00632 0.00167 57 1D-2 0.00021 -0.00448 0.00219 0.00726 -0.00087 6 7 8 9 10 6 1PX 0.96207 7 1PY -0.00945 1.04599 8 1PZ 0.00528 -0.03124 0.96196 9 3 C 1S 0.38427 -0.07087 0.29026 1.08720 10 1PX -0.32482 0.05200 -0.44938 -0.01349 1.00768 11 1PY 0.03545 0.09250 0.09277 -0.00781 -0.02288 12 1PZ -0.46806 0.10580 -0.00930 0.01073 -0.05133 13 4 C 1S -0.01623 0.01088 -0.01253 0.28238 0.07489 14 1PX 0.00162 0.01027 0.01138 -0.09990 0.14954 15 1PY -0.01963 0.01416 -0.01975 0.44066 0.07998 16 1PZ 0.00791 0.00121 -0.01238 -0.15311 -0.17167 17 5 C 1S -0.00362 0.01214 -0.00651 -0.01122 0.00027 18 1PX -0.09569 0.03004 0.11481 -0.01236 0.00937 19 1PY 0.02490 -0.01047 -0.05764 -0.02571 -0.01438 20 1PZ 0.12039 -0.05934 -0.19207 -0.00302 -0.00385 21 6 C 1S -0.00080 0.01085 -0.00362 -0.02497 0.01410 22 1PX 0.01129 -0.01179 -0.00820 -0.00150 -0.04070 23 1PY 0.01376 0.01922 0.01030 -0.01895 0.03361 24 1PZ -0.01160 -0.00495 0.02530 -0.00552 0.04600 25 7 H 1S 0.06275 -0.00563 0.02936 -0.01337 -0.01008 26 8 H 1S 0.00484 0.01441 -0.00290 0.05029 -0.05788 27 9 H 1S -0.12649 0.73264 -0.29287 -0.01714 0.02540 28 10 C 1S -0.00594 -0.01408 -0.00809 0.31628 0.33570 29 1PX 0.02651 -0.01320 -0.01492 -0.33833 0.04218 30 1PY 0.00081 0.00060 0.02759 -0.37909 -0.49963 31 1PZ -0.00758 0.00396 0.02979 -0.05200 -0.30972 32 11 C 1S 0.02975 -0.00887 0.01222 -0.01392 -0.00564 33 1PX -0.01957 -0.00027 -0.06102 0.01554 -0.00669 34 1PY 0.00991 -0.00094 0.00925 -0.02424 0.00785 35 1PZ -0.03784 0.01456 0.04038 0.00944 0.02087 36 12 H 1S 0.00155 -0.00291 0.00281 0.04017 0.01045 37 13 H 1S -0.03311 -0.04244 -0.00967 0.00595 -0.00519 38 14 H 1S 0.00292 -0.00083 0.00793 -0.01461 0.00936 39 15 O 1S -0.00290 0.00136 0.00617 -0.00005 -0.03325 40 1PX 0.01862 -0.01060 -0.04919 0.00985 0.02892 41 1PY -0.00555 0.00356 0.01349 0.00624 -0.01075 42 1PZ -0.00885 0.00519 0.02142 -0.00128 -0.01315 43 16 H 1S -0.01910 0.00648 -0.00769 -0.01228 -0.01621 44 17 H 1S -0.00858 0.00327 -0.00521 0.05008 0.01478 45 18 O 1S 0.00068 -0.00053 -0.00252 0.00077 0.00299 46 1PX 0.00837 -0.00386 -0.01353 -0.00052 -0.02322 47 1PY 0.00189 -0.00184 -0.00934 0.00110 -0.01921 48 1PZ 0.00312 -0.00147 -0.00663 0.00204 0.03883 49 19 S 1S -0.00848 0.00504 0.02339 -0.00136 -0.00750 50 1PX -0.01315 0.00559 0.01701 0.00251 0.04260 51 1PY 0.00205 -0.00045 -0.00095 0.00261 0.05106 52 1PZ -0.00121 -0.00043 -0.00091 -0.00089 -0.06292 53 1D 0 -0.00088 0.00040 0.00154 -0.00074 -0.01553 54 1D+1 -0.00195 0.00085 0.00314 0.00068 0.00401 55 1D-1 -0.00012 -0.00015 -0.00103 0.00028 -0.00341 56 1D+2 -0.00544 0.00315 0.01303 -0.00043 -0.01245 57 1D-2 0.00139 -0.00091 -0.00491 0.00342 0.01468 11 12 13 14 15 11 1PY 0.98692 12 1PZ 0.03016 1.06009 13 4 C 1S -0.43075 0.19353 1.09041 14 1PX 0.09639 -0.18706 -0.01933 0.90026 15 1PY -0.51102 0.32968 0.00627 0.01199 0.93294 16 1PZ 0.28222 0.20782 0.01003 0.04202 -0.00699 17 5 C 1S 0.01466 -0.00786 0.27386 -0.29696 -0.34232 18 1PX 0.01680 -0.01710 0.30196 -0.14709 -0.38076 19 1PY 0.03036 -0.01983 0.36535 -0.38076 -0.30274 20 1PZ 0.01248 0.01434 0.10984 -0.21288 -0.07772 21 6 C 1S 0.01090 0.00734 -0.00160 0.00001 0.00237 22 1PX 0.02188 0.05332 -0.01290 0.02422 0.01514 23 1PY -0.00778 -0.00938 -0.00771 -0.01151 0.01181 24 1PZ -0.01322 -0.09694 -0.01149 -0.02007 0.01719 25 7 H 1S -0.02538 -0.00173 -0.01534 0.01563 -0.02229 26 8 H 1S 0.00696 -0.04463 0.00656 -0.00518 -0.00137 27 9 H 1S 0.00450 0.01569 0.04045 -0.01135 0.05575 28 10 C 1S 0.36211 0.04647 -0.01057 0.00787 -0.01493 29 1PX -0.49194 -0.40426 0.00708 0.03247 0.00926 30 1PY -0.21661 0.13072 0.01738 -0.03773 0.02067 31 1PZ 0.07383 0.47640 -0.01636 -0.02201 -0.00599 32 11 C 1S 0.01653 -0.01035 0.31187 0.44223 -0.10570 33 1PX -0.02210 0.03583 -0.44485 -0.23655 0.07389 34 1PY 0.02547 -0.01291 0.11075 0.11808 0.09407 35 1PZ -0.02837 -0.03286 -0.22931 -0.55319 0.14879 36 12 H 1S -0.05310 0.02596 -0.01473 0.01850 0.00693 37 13 H 1S -0.00195 -0.00378 0.05088 -0.04607 -0.05288 38 14 H 1S 0.01064 -0.02899 -0.00541 -0.02432 0.01989 39 15 O 1S 0.02166 0.04975 -0.00271 -0.00564 -0.00047 40 1PX -0.01556 -0.04233 0.01788 0.08628 -0.02253 41 1PY 0.01016 0.01883 0.00630 -0.01753 0.00694 42 1PZ 0.00851 0.01834 -0.00547 -0.03937 0.00961 43 16 H 1S -0.01123 -0.01382 0.05132 -0.01676 0.06762 44 17 H 1S -0.06259 0.02698 -0.00419 -0.01310 -0.01384 45 18 O 1S -0.00003 -0.00232 -0.00057 0.00425 -0.00028 46 1PX 0.00747 0.03318 0.01433 0.06221 -0.01314 47 1PY 0.01401 0.03089 -0.00250 0.02508 -0.00747 48 1PZ -0.01770 -0.05308 -0.00247 -0.00635 0.00254 49 19 S 1S 0.00315 0.01103 -0.00046 -0.04782 0.01525 50 1PX -0.01069 -0.06009 -0.02079 -0.09396 0.01722 51 1PY -0.02407 -0.06666 0.00125 0.00274 0.00494 52 1PZ 0.03543 0.09291 0.00103 0.00797 -0.00017 53 1D 0 0.00866 0.02119 -0.00275 0.00061 -0.00060 54 1D+1 -0.00185 -0.00584 -0.00497 -0.02549 0.00517 55 1D-1 0.00333 0.00513 0.00069 0.00374 -0.00016 56 1D+2 0.00533 0.01714 0.00259 -0.01614 0.00609 57 1D-2 -0.00363 -0.01749 0.00138 0.00703 -0.00251 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S -0.11710 1.11259 18 1PX -0.23158 0.01901 1.01257 19 1PY -0.09360 -0.05912 -0.02673 1.06605 20 1PZ 0.22309 0.02940 -0.02692 -0.02146 1.05182 21 6 C 1S 0.00177 0.31386 -0.40067 0.09953 -0.28728 22 1PX -0.02272 0.40918 -0.13902 0.01399 -0.67174 23 1PY 0.00580 -0.07362 0.01097 0.13536 0.21067 24 1PZ 0.03949 0.29118 -0.66944 0.21144 0.39111 25 7 H 1S -0.01340 0.00346 0.00321 0.00465 0.00017 26 8 H 1S -0.00468 0.03942 -0.04440 0.01101 -0.03067 27 9 H 1S -0.01657 0.00797 0.00032 0.00250 -0.00104 28 10 C 1S -0.00962 0.02064 0.02216 0.02576 0.00318 29 1PX -0.05053 -0.02386 -0.00260 -0.03995 -0.04036 30 1PY 0.02064 -0.02133 -0.03419 -0.01728 0.01377 31 1PZ 0.04081 0.00388 -0.01847 0.01480 0.03563 32 11 C 1S 0.19351 -0.02065 -0.01700 0.00058 -0.00793 33 1PX -0.63017 0.02482 0.00706 0.03171 0.02749 34 1PY 0.10221 0.02121 0.00283 0.00105 -0.00146 35 1PZ 0.40476 0.00479 0.02837 0.00698 -0.02898 36 12 H 1S 0.01221 0.56855 0.15571 -0.72469 0.29260 37 13 H 1S -0.01946 -0.02028 0.01547 -0.00810 0.01021 38 14 H 1S 0.02990 0.04962 0.05378 0.04207 0.00459 39 15 O 1S 0.00526 0.00124 -0.00298 0.00372 0.00729 40 1PX -0.12219 -0.00193 0.00077 -0.00514 -0.00550 41 1PY 0.03877 -0.00024 -0.00257 0.00037 0.00301 42 1PZ 0.06149 -0.00032 0.00248 -0.00072 -0.00449 43 16 H 1S -0.01337 -0.00802 -0.00829 -0.01248 -0.00224 44 17 H 1S 0.01175 -0.01861 -0.01214 -0.01788 -0.00424 45 18 O 1S -0.00749 0.00017 -0.00031 0.00072 0.00109 46 1PX -0.08093 0.00248 -0.00794 0.00397 0.01407 47 1PY -0.04751 0.00156 -0.00421 0.00400 0.00945 48 1PZ 0.00666 -0.00272 0.00902 -0.00708 -0.01842 49 19 S 1S 0.08589 0.00148 -0.00296 0.00471 0.00833 50 1PX 0.12177 -0.00450 0.01492 -0.01163 -0.03039 51 1PY 0.00028 -0.00120 0.00638 -0.00576 -0.01352 52 1PZ -0.01196 0.00604 -0.01592 0.01639 0.03702 53 1D 0 -0.00628 0.00195 -0.00341 0.00370 0.00856 54 1D+1 0.02725 -0.00018 0.00256 -0.00042 -0.00331 55 1D-1 -0.00546 0.00061 0.00099 -0.00017 -0.00088 56 1D+2 0.03615 -0.00017 -0.00159 0.00055 0.00201 57 1D-2 -0.00877 -0.00069 0.00127 -0.00124 -0.00285 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX -0.04917 0.99536 23 1PY -0.04586 0.04715 1.00997 24 1PZ -0.01860 0.02842 0.00839 0.94450 25 7 H 1S -0.00223 -0.00556 -0.00039 0.00942 0.84886 26 8 H 1S -0.01806 0.00109 -0.01916 0.00554 0.01092 27 9 H 1S 0.04822 -0.01000 0.06792 -0.02656 0.00440 28 10 C 1S 0.00401 -0.00257 0.00221 0.00682 0.55877 29 1PX -0.00462 -0.01867 0.00593 0.02890 0.56212 30 1PY -0.00664 0.01116 -0.00885 -0.01993 -0.02353 31 1PZ -0.00044 0.01546 -0.00683 -0.02510 0.57722 32 11 C 1S 0.02298 0.01427 0.00158 0.03880 0.00270 33 1PX -0.02730 -0.08979 0.03190 0.06595 -0.00412 34 1PY 0.00059 0.00818 -0.00129 -0.00481 0.01367 35 1PZ -0.01017 0.07838 -0.03584 -0.14626 0.00087 36 12 H 1S -0.01514 -0.00912 -0.00467 -0.00854 -0.00252 37 13 H 1S 0.57063 -0.51607 -0.58340 -0.17869 0.00040 38 14 H 1S -0.00618 -0.00082 -0.00319 -0.01711 0.04374 39 15 O 1S -0.00009 0.00229 -0.00112 -0.00403 -0.00464 40 1PX 0.00040 -0.03476 0.01513 0.05323 0.00144 41 1PY 0.00045 0.01107 -0.00444 -0.01549 0.02004 42 1PZ 0.00025 0.01701 -0.00712 -0.02502 0.01919 43 16 H 1S -0.00146 0.00131 -0.00038 -0.00525 -0.00751 44 17 H 1S 0.00476 0.00734 0.00024 0.00048 0.00081 45 18 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00090 46 1PX -0.00048 -0.02005 0.00823 0.02960 -0.00678 47 1PY -0.00053 -0.01249 0.00504 0.01720 -0.01132 48 1PZ 0.00026 -0.00169 0.00097 0.00349 0.01287 49 19 S 1S 0.00047 0.02374 -0.01007 -0.03486 0.00875 50 1PX 0.00030 0.02633 -0.01094 -0.03995 0.01089 51 1PY -0.00002 -0.00123 0.00071 0.00257 0.02903 52 1PZ -0.00053 -0.00302 0.00063 0.00187 -0.02566 53 1D 0 -0.00034 -0.00109 0.00029 0.00066 -0.00407 54 1D+1 -0.00014 0.00549 -0.00249 -0.00895 0.00027 55 1D-1 -0.00012 -0.00172 0.00071 0.00229 -0.00514 56 1D+2 0.00034 0.01154 -0.00471 -0.01647 -0.00270 57 1D-2 0.00021 -0.00291 0.00138 0.00480 0.00490 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S -0.01430 0.85648 28 10 C 1S -0.00661 -0.01191 1.13724 29 1PX 0.00682 0.00790 0.02253 0.94307 30 1PY 0.00661 0.00937 0.05716 0.01816 1.02695 31 1PZ 0.00303 -0.00448 0.02814 0.13029 -0.08675 32 11 C 1S 0.00514 -0.00788 -0.02318 -0.03346 0.02342 33 1PX -0.00780 0.01117 -0.01405 -0.11947 0.06548 34 1PY 0.00104 -0.00523 -0.01744 -0.00633 -0.00394 35 1PZ -0.00092 0.00350 0.01248 0.15288 -0.10852 36 12 H 1S -0.01189 0.01118 -0.00669 0.00791 0.00630 37 13 H 1S -0.01123 -0.01421 0.00551 -0.00639 -0.00395 38 14 H 1S 0.00075 -0.00295 0.00277 0.01473 -0.01759 39 15 O 1S 0.00004 -0.00056 -0.01139 0.02866 -0.02297 40 1PX -0.00169 0.00040 -0.03893 -0.17747 0.11824 41 1PY 0.00041 -0.00031 0.02449 0.10679 -0.04940 42 1PZ 0.00058 -0.00065 0.00833 0.09369 -0.06167 43 16 H 1S -0.00377 0.01966 0.55509 -0.08535 0.68777 44 17 H 1S -0.00011 0.00896 0.00981 0.01175 -0.00682 45 18 O 1S -0.00015 0.00001 0.00034 -0.00594 0.00286 46 1PX -0.00011 0.00014 -0.00482 -0.03751 0.02489 47 1PY -0.00068 -0.00018 -0.01181 -0.03247 0.01529 48 1PZ -0.00016 0.00044 0.00887 -0.00538 0.00592 49 19 S 1S 0.00096 -0.00044 0.01169 0.07356 -0.04440 50 1PX -0.00041 -0.00037 0.01065 0.06069 -0.04108 51 1PY 0.00010 0.00068 0.02514 0.02415 -0.00831 52 1PZ -0.00030 -0.00110 -0.02261 -0.02361 0.00311 53 1D 0 -0.00001 -0.00022 -0.00349 0.00220 -0.00270 54 1D+1 0.00004 0.00001 0.00166 0.01007 -0.00697 55 1D-1 -0.00017 -0.00018 -0.00497 -0.00399 -0.00032 56 1D+2 0.00045 -0.00023 0.00039 0.03885 -0.02658 57 1D-2 -0.00026 0.00003 0.00200 -0.00600 0.00382 31 32 33 34 35 31 1PZ 0.99426 32 11 C 1S 0.01484 1.12810 33 1PX 0.10369 0.06622 1.09155 34 1PY -0.01563 -0.01406 0.02404 1.17043 35 1PZ -0.18469 0.00522 -0.04984 0.00384 1.13955 36 12 H 1S -0.00304 -0.01037 0.01188 -0.00639 -0.00030 37 13 H 1S 0.00063 -0.00756 0.01169 -0.00004 0.00518 38 14 H 1S -0.00336 0.55226 0.42004 0.58000 0.36521 39 15 O 1S -0.03817 0.00553 0.02032 -0.00704 -0.02768 40 1PX 0.16991 0.02732 0.02067 0.00234 -0.02779 41 1PY -0.09128 0.00672 0.02513 0.00714 -0.05281 42 1PZ -0.08994 -0.03295 -0.03611 -0.01368 0.02107 43 16 H 1S -0.42331 0.00817 0.00533 0.00575 0.00087 44 17 H 1S -0.00248 0.54998 0.15240 -0.76330 0.22534 45 18 O 1S 0.00386 0.00455 0.00623 0.00836 0.00178 46 1PX 0.03678 0.04214 0.06755 0.01192 -0.09570 47 1PY 0.01789 0.02123 0.02699 0.00970 -0.00587 48 1PZ 0.01607 -0.03165 -0.06536 0.00866 0.09641 49 19 S 1S -0.07139 0.00720 0.04954 -0.00151 -0.09192 50 1PX -0.06096 -0.08622 -0.13802 -0.01878 0.22359 51 1PY -0.00673 -0.02480 -0.05856 0.02597 0.08459 52 1PZ -0.01212 0.08998 0.18386 0.02040 -0.21976 53 1D 0 -0.00446 0.01897 0.04271 0.00924 -0.04027 54 1D+1 -0.01091 -0.02114 -0.03081 -0.00584 0.05026 55 1D-1 -0.00744 -0.00265 -0.00745 0.01322 0.01581 56 1D+2 -0.03674 0.00147 0.01088 0.00191 -0.03632 57 1D-2 0.00663 0.00124 -0.00360 -0.00195 0.00391 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S -0.01463 0.85745 38 14 H 1S 0.00397 0.01036 0.82667 39 15 O 1S -0.00042 0.00042 -0.00150 1.88458 40 1PX 0.00199 -0.00070 0.02364 -0.02677 1.62491 41 1PY -0.00047 -0.00024 -0.00633 0.23190 0.03954 42 1PZ -0.00117 -0.00014 -0.02035 -0.02734 0.05817 43 16 H 1S 0.00937 -0.00076 -0.00054 0.00261 -0.00582 44 17 H 1S 0.01874 -0.00416 0.01238 0.00535 0.00528 45 18 O 1S 0.00030 0.00012 0.01078 0.04428 0.05041 46 1PX 0.00007 0.00017 0.01889 0.06042 -0.21590 47 1PY 0.00016 0.00063 0.02370 -0.02126 0.05479 48 1PZ 0.00064 -0.00057 0.00457 0.09448 0.13751 49 19 S 1S -0.00078 0.00024 -0.00990 0.05177 -0.00126 50 1PX -0.00230 -0.00076 -0.02304 -0.09431 0.51492 51 1PY 0.00004 -0.00052 0.01307 0.32838 0.23710 52 1PZ 0.00005 0.00165 0.04236 -0.05472 -0.08898 53 1D 0 0.00012 0.00043 0.01324 -0.05773 -0.06237 54 1D+1 -0.00026 0.00018 -0.00723 -0.00184 0.01610 55 1D-1 0.00013 0.00010 0.00990 0.01010 0.03648 56 1D+2 -0.00053 -0.00016 -0.01099 -0.10843 -0.17070 57 1D-2 0.00017 -0.00015 0.00105 -0.02686 0.23767 41 42 43 44 45 41 1PY 1.42176 42 1PZ -0.02545 1.71419 43 16 H 1S 0.00635 0.00620 0.85258 44 17 H 1S -0.01566 0.00177 0.00391 0.82641 45 18 O 1S -0.02950 0.09246 0.00157 -0.00052 1.87481 46 1PX -0.14273 0.08237 0.00316 0.00118 -0.03760 47 1PY 0.16834 0.22621 0.00017 0.00497 -0.20954 48 1PZ -0.10617 -0.01908 0.00098 -0.00637 -0.15356 49 19 S 1S -0.19468 -0.05898 0.00404 0.00026 0.06760 50 1PX 0.33462 -0.07657 -0.00706 -0.00516 -0.07443 51 1PY -0.58806 0.12020 0.01109 -0.01604 -0.26674 52 1PZ 0.23610 0.47510 0.00285 0.01194 -0.23406 53 1D 0 0.17560 -0.04813 -0.00212 -0.00095 -0.01484 54 1D+1 0.01287 -0.02531 -0.00049 -0.00014 0.01266 55 1D-1 0.01689 0.33395 0.00259 -0.00662 0.09040 56 1D+2 0.26605 -0.14802 -0.00554 -0.00793 -0.08107 57 1D-2 0.14683 -0.01244 -0.00051 0.00133 0.01679 46 47 48 49 50 46 1PX 1.64451 47 1PY -0.00406 1.47312 48 1PZ 0.01985 -0.12109 1.62945 49 19 S 1S -0.03183 0.19265 0.06869 1.87478 50 1PX 0.55282 -0.23765 -0.21462 0.17424 0.83042 51 1PY -0.14462 -0.13962 -0.52482 -0.04286 -0.00242 52 1PZ -0.17595 -0.64948 0.03015 0.20073 0.05603 53 1D 0 -0.01623 0.12960 -0.23904 0.06423 0.04173 54 1D+1 -0.13603 0.04431 0.01979 0.01020 -0.04242 55 1D-1 0.11441 0.25623 0.10040 -0.08726 -0.04794 56 1D+2 -0.15192 -0.01892 -0.32532 0.14928 0.06200 57 1D-2 -0.24011 0.07572 0.06046 0.01051 0.01128 51 52 53 54 55 51 1PY 0.77143 52 1PZ -0.03132 0.85478 53 1D 0 -0.03853 -0.00507 0.07087 54 1D+1 -0.00054 -0.03346 0.00069 0.01594 55 1D-1 -0.06830 -0.07515 -0.01265 -0.00265 0.12720 56 1D+2 -0.04496 0.11826 0.09564 0.00714 -0.08189 57 1D-2 -0.04446 -0.00009 0.00809 0.02259 0.00371 56 57 56 1D+2 0.18491 57 1D-2 0.01160 0.07814 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX 0.00000 1.06236 3 1PY 0.00000 0.00000 0.98570 4 1PZ 0.00000 0.00000 0.00000 1.05509 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10926 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96207 7 1PY 0.00000 1.04599 8 1PZ 0.00000 0.00000 0.96196 9 3 C 1S 0.00000 0.00000 0.00000 1.08720 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00768 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98692 12 1PZ 0.00000 1.06009 13 4 C 1S 0.00000 0.00000 1.09041 14 1PX 0.00000 0.00000 0.00000 0.90026 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93294 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S 0.00000 1.11259 18 1PX 0.00000 0.00000 1.01257 19 1PY 0.00000 0.00000 0.00000 1.06605 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05182 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX 0.00000 0.99536 23 1PY 0.00000 0.00000 1.00997 24 1PZ 0.00000 0.00000 0.00000 0.94450 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S 0.00000 0.85648 28 10 C 1S 0.00000 0.00000 1.13724 29 1PX 0.00000 0.00000 0.00000 0.94307 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02695 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.99426 32 11 C 1S 0.00000 1.12810 33 1PX 0.00000 0.00000 1.09155 34 1PY 0.00000 0.00000 0.00000 1.17043 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.13955 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S 0.00000 0.85745 38 14 H 1S 0.00000 0.00000 0.82667 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62491 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42176 42 1PZ 0.00000 1.71419 43 16 H 1S 0.00000 0.00000 0.85258 44 17 H 1S 0.00000 0.00000 0.00000 0.82641 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.64451 47 1PY 0.00000 1.47312 48 1PZ 0.00000 0.00000 1.62945 49 19 S 1S 0.00000 0.00000 0.00000 1.87478 50 1PX 0.00000 0.00000 0.00000 0.00000 0.83042 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.77143 52 1PZ 0.00000 0.85478 53 1D 0 0.00000 0.00000 0.07087 54 1D+1 0.00000 0.00000 0.00000 0.01594 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.12720 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.18491 57 1D-2 0.00000 0.07814 Gross orbital populations: 1 1 1 C 1S 1.10591 2 1PX 1.06236 3 1PY 0.98570 4 1PZ 1.05509 5 2 C 1S 1.10926 6 1PX 0.96207 7 1PY 1.04599 8 1PZ 0.96196 9 3 C 1S 1.08720 10 1PX 1.00768 11 1PY 0.98692 12 1PZ 1.06009 13 4 C 1S 1.09041 14 1PX 0.90026 15 1PY 0.93294 16 1PZ 0.88483 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06605 20 1PZ 1.05182 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00997 24 1PZ 0.94450 25 7 H 1S 0.84886 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94307 30 1PY 1.02695 31 1PZ 0.99426 32 11 C 1S 1.12810 33 1PX 1.09155 34 1PY 1.17043 35 1PZ 1.13955 36 12 H 1S 0.83822 37 13 H 1S 0.85745 38 14 H 1S 0.82667 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42176 42 1PZ 1.71419 43 16 H 1S 0.85258 44 17 H 1S 0.82641 45 18 O 1S 1.87481 46 1PX 1.64451 47 1PY 1.47312 48 1PZ 1.62945 49 19 S 1S 1.87478 50 1PX 0.83042 51 1PY 0.77143 52 1PZ 0.85478 53 1D 0 0.07087 54 1D+1 0.01594 55 1D-1 0.12720 56 1D+2 0.18491 57 1D-2 0.07814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209051 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243017 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058298 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826673 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645446 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852580 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621893 19 S 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808469 Mulliken charges: 1 1 C -0.209051 2 C -0.079285 3 C -0.141894 4 C 0.191567 5 C -0.243017 6 C -0.058298 7 H 0.151138 8 H 0.153602 9 H 0.143518 10 C -0.101513 11 C -0.529628 12 H 0.161784 13 H 0.142547 14 H 0.173327 15 O -0.645446 16 H 0.147420 17 H 0.173591 18 O -0.621893 19 S 1.191531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055448 2 C 0.064233 3 C -0.141894 4 C 0.191567 5 C -0.081233 6 C 0.084249 10 C 0.197044 11 C -0.182710 15 O -0.645446 18 O -0.621893 19 S 1.191531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410620499779D+02 E-N=-6.107043095563D+02 KE=-3.438851730483D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910244 2 O -1.097430 -1.073336 3 O -1.081541 -0.901469 4 O -1.015897 -1.014812 5 O -0.989764 -1.004420 6 O -0.902934 -0.910539 7 O -0.846320 -0.860950 8 O -0.773030 -0.778208 9 O -0.746391 -0.663241 10 O -0.713353 -0.678522 11 O -0.633002 -0.623531 12 O -0.610603 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457026 15 O -0.542227 -0.411856 16 O -0.534580 -0.438540 17 O -0.527143 -0.524045 18 O -0.517156 -0.439409 19 O -0.510289 -0.510903 20 O -0.496219 -0.483939 21 O -0.478661 -0.444150 22 O -0.454123 -0.442670 23 O -0.439601 -0.332749 24 O -0.433486 -0.429634 25 O -0.424430 -0.287694 26 O -0.399856 -0.381538 27 O -0.378278 -0.372103 28 O -0.341874 -0.293103 29 O -0.310621 -0.335648 30 V -0.035467 -0.293177 31 V -0.008135 -0.172469 32 V 0.022676 -0.138744 33 V 0.031841 -0.272285 34 V 0.045121 -0.197337 35 V 0.093211 -0.224265 36 V 0.104193 -0.046679 37 V 0.140925 -0.216701 38 V 0.143112 -0.210924 39 V 0.158658 -0.229719 40 V 0.169284 -0.198195 41 V 0.181690 -0.213873 42 V 0.187316 -0.207648 43 V 0.193706 -0.211953 44 V 0.206815 -0.223419 45 V 0.208170 -0.236793 46 V 0.212831 -0.253326 47 V 0.214351 -0.248319 48 V 0.214707 -0.242274 49 V 0.223195 -0.221079 50 V 0.224977 -0.220827 51 V 0.226759 -0.233532 52 V 0.233132 -0.242237 53 V 0.284572 -0.064572 54 V 0.294010 -0.120917 55 V 0.300051 -0.096020 56 V 0.305201 -0.103162 57 V 0.335979 -0.038826 Total kinetic energy from orbitals=-3.438851730483D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||DA_endoTS||0,1|C,2.7804858863,0.097597932 1,0.7901998244|C,1.9580357458,1.1401828122,0.527966161|C,0.7903427691, 0.9970320614,-0.3360950933|C,0.499550652,-0.3244633536,-0.88533995|C,1 .4160510811,-1.4117830529,-0.5520522182|C,2.5001137343,-1.2102088263,0 .233793412|H,-0.8316942168,2.0816587672,-1.2853735477|H,3.6595743374,0 .2039641725,1.4220517127|H,2.1452990262,2.1295948076,0.9461851216|C,-0 .0823230803,2.0378791255,-0.5025902175|C,-0.666766476,-0.5805200466,-1 .5656124023|H,1.1900149374,-2.3943295245,-0.9652575047|H,3.188051881,- 2.0207871993,0.4747282445|H,-1.2153066689,0.1864973897,-2.099694128|O, -1.7445886845,1.1634625468,0.4433787739|H,-0.0004262722,2.9565304329,0 .0656226891|H,-0.9124823671,-1.5783417718,-1.9065272847|O,-1.844271817 4,-1.3590912192,1.1178720974|S,-2.0654544675,-0.2407230535,0.261460309 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6.212e-009|RM SF=1.575e-006|Dipole=0.1893478,0.5602469,-0.972485|PG=C01 [X(C8H8O2S1) ]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:51:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.chk" --------- DA_endoTS --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7804858863,0.0975979321,0.7901998244 C,0,1.9580357458,1.1401828122,0.527966161 C,0,0.7903427691,0.9970320614,-0.3360950933 C,0,0.499550652,-0.3244633536,-0.88533995 C,0,1.4160510811,-1.4117830529,-0.5520522182 C,0,2.5001137343,-1.2102088263,0.233793412 H,0,-0.8316942168,2.0816587672,-1.2853735477 H,0,3.6595743374,0.2039641725,1.4220517127 H,0,2.1452990262,2.1295948076,0.9461851216 C,0,-0.0823230803,2.0378791255,-0.5025902175 C,0,-0.666766476,-0.5805200466,-1.5656124023 H,0,1.1900149374,-2.3943295245,-0.9652575047 H,0,3.188051881,-2.0207871993,0.4747282445 H,0,-1.2153066689,0.1864973897,-2.099694128 O,0,-1.7445886845,1.1634625468,0.4433787739 H,0,-0.0004262722,2.9565304329,0.0656226891 H,0,-0.9124823671,-1.5783417718,-1.9065272847 O,0,-1.8442718174,-1.3590912192,1.1178720974 S,0,-2.0654544675,-0.2407230535,0.2614603097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.103 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2221 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8899 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.683 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9641 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0789 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5028 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0342 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5737 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.586 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4498 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0387 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5222 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.997 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6474 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 122.2075 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.3654 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 100.1613 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7958 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 121.3445 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 112.4716 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 113.8465 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 121.3645 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 130.4709 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3379 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3024 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1022 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2574 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0901 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7929 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4871 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2157 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.958 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9165 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6555 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6971 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1737 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6815 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.093 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2378 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7137 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.4101 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -6.2553 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.538 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3382 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 166.493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1722 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9122 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1125 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9718 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 26.9997 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -175.3526 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -160.348 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -2.7002 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8431 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4657 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2449 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4463 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -39.9533 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,19) -164.7318 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,18) 134.3286 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,18) 102.0729 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 2.780486 0.097598 0.790200 2 6 0 1.958036 1.140183 0.527966 3 6 0 0.790343 0.997032 -0.336095 4 6 0 0.499551 -0.324463 -0.885340 5 6 0 1.416051 -1.411783 -0.552052 6 6 0 2.500114 -1.210209 0.233793 7 1 0 -0.831694 2.081659 -1.285374 8 1 0 3.659574 0.203964 1.422052 9 1 0 2.145299 2.129595 0.946185 10 6 0 -0.082323 2.037879 -0.502590 11 6 0 -0.666766 -0.580520 -1.565612 12 1 0 1.190015 -2.394330 -0.965258 13 1 0 3.188052 -2.020787 0.474728 14 1 0 -1.215307 0.186497 -2.099694 15 8 0 -1.744589 1.163463 0.443379 16 1 0 -0.000426 2.956530 0.065623 17 1 0 -0.912482 -1.578342 -1.906527 18 8 0 -1.844272 -1.359091 1.117872 19 16 0 -2.065454 -0.240723 0.261460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457273 1.459658 0.000000 4 C 2.861509 2.503957 1.460336 0.000000 5 C 2.437530 2.823600 2.498107 1.460588 0.000000 6 C 1.448639 2.429964 2.849562 2.457490 1.354023 7 H 4.614363 3.457914 2.169919 2.778788 4.218324 8 H 1.087818 2.138020 3.457243 3.948296 3.397223 9 H 2.134667 1.090372 2.182395 3.476402 3.913806 10 C 3.692109 2.455803 1.368440 2.462872 3.761348 11 C 4.230041 3.772728 2.474581 1.374275 2.460982 12 H 3.438158 3.913100 3.472307 2.183455 1.089600 13 H 2.180181 3.392271 3.938740 3.457649 2.136621 14 H 4.932114 4.228973 2.791035 2.162515 3.445829 15 O 4.661829 3.703664 2.657284 3.002595 4.196715 16 H 4.053638 2.710803 2.150890 3.452423 4.633583 17 H 4.870228 4.642953 3.463874 2.146828 2.698965 18 O 4.859804 4.588235 3.821849 3.252202 3.663486 19 S 4.886427 4.262206 3.169336 2.810945 3.762189 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.180870 5.570223 0.000000 9 H 3.433320 3.720839 2.495502 0.000000 10 C 4.214418 1.084538 4.590129 2.658884 0.000000 11 C 3.696417 2.681964 5.315899 4.643443 2.885759 12 H 2.134531 4.921814 4.306867 5.003206 4.634369 13 H 1.090113 6.007194 2.463590 4.305261 5.303138 14 H 4.604378 2.098074 6.013939 4.934235 2.694811 15 O 4.867827 2.159872 5.575250 4.039487 2.102995 16 H 4.862376 1.811518 4.776204 2.462387 1.083279 17 H 4.045035 3.713215 5.929566 5.588988 3.967021 18 O 4.435927 4.317368 5.729572 5.302554 4.155691 19 S 4.667449 3.050953 5.858385 4.880338 3.115864 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593145 2.491033 0.000000 14 H 1.083723 3.705831 5.557816 0.000000 15 O 2.870404 4.822244 5.871233 2.775215 0.000000 16 H 3.951666 5.577774 5.925154 3.719894 2.529801 17 H 1.082704 2.443833 4.762407 1.801020 3.705665 18 O 3.032125 3.823355 5.116225 3.624524 2.613074 19 S 2.325937 4.091569 5.550986 2.545647 1.451822 16 17 18 19 16 H 0.000000 17 H 5.028547 0.000000 18 O 4.809531 3.172270 0.000000 19 S 3.811184 2.796201 1.425872 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 -2.778571 0.149057 -0.766962 2 6 0 -1.935810 1.173657 -0.498405 3 6 0 -0.762737 0.998567 0.352386 4 6 0 -0.489703 -0.335189 0.880711 5 6 0 -1.427933 -1.401917 0.541400 6 6 0 -2.515651 -1.170934 -0.231190 7 1 0 0.886606 2.041986 1.300801 8 1 0 -3.661559 0.279211 -1.388845 9 1 0 -2.109849 2.171823 -0.901252 10 6 0 0.129304 2.021892 0.524713 11 6 0 0.678324 -0.620593 1.546209 12 1 0 -1.215057 -2.393815 0.938956 13 1 0 -3.219717 -1.966185 -0.476571 14 1 0 1.245008 0.129446 2.085437 15 8 0 1.767293 1.132257 -0.449007 16 1 0 0.057986 2.949581 -0.030085 17 1 0 0.909937 -1.627100 1.871088 18 8 0 1.817057 -1.382069 -1.158828 19 16 0 2.065531 -0.279606 -0.289376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575087 0.8107442 0.6888713 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250737287369 0.281677138806 -1.449348814210 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 -3.658150412301 2.217890754747 -0.941849139842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.441364269912 1.887018717400 0.665912288213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.925404715829 -0.633414826000 1.664302162665 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 -2.698402941285 -2.649239744465 1.023097288292 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 -4.753891240128 -2.212744257109 -0.436885246245 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 1.675443441379 3.858794365094 2.458157564376 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 -6.919343572961 0.527632360868 -2.624537438253 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 -3.987036428330 4.104151035807 -1.703120099288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.244349863587 3.820822957016 0.991562955643 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.281847380818 -1.172749911479 2.921911262732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.296125354893 -4.523654900811 1.774369939158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.084383327440 -3.715551706711 -0.900588221916 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 2.352723406357 0.244618239050 3.940905080331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.339699766566 2.139655424557 -0.848501043586 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 H16 Shell 16 S 6 bf 43 - 43 0.109578084913 5.573901224820 -0.056851823500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.719530971372 -3.074773208547 3.535842960607 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 O18 Shell 18 SP 6 bf 45 - 48 3.433739837985 -2.611731691353 -2.189867134341 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 S19 Shell 19 SPD 6 bf 49 - 57 3.903288604857 -0.528379515544 -0.546840567599 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 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 341.0620499779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\DA_endoTS.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=1902639. 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) = -0.540825091770E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=9.29D-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=5.56D-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=5.30D-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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -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 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17674 2 1PX 0.00850 0.09259 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15147 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13181 0.03105 7 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38382 -0.10971 -0.27890 0.29208 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03749 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09723 0.38046 -0.12679 -0.27198 -0.30997 14 1PX 0.03425 -0.03685 0.04713 -0.15043 -0.04022 15 1PY 0.00677 0.03571 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03678 0.30298 -0.16232 0.15001 -0.36708 18 1PX 0.01453 -0.00724 0.01903 -0.15422 -0.04002 19 1PY 0.01570 0.10459 -0.04556 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28018 -0.16935 0.37493 -0.15798 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 23 1PY 0.00541 0.07247 -0.03900 0.06648 0.07889 24 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 28 10 C 1S 0.04405 0.20568 -0.00364 -0.33846 0.31398 29 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 30 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03169 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04008 32 11 C 1S 0.09885 0.18263 -0.02667 -0.30869 -0.30687 33 1PX 0.00116 -0.08344 0.03499 0.07196 0.09603 34 1PY 0.01571 0.03645 0.01516 -0.05435 0.02752 35 1PZ -0.04585 -0.04853 0.01271 0.04140 0.04128 36 12 H 1S 0.01326 0.09189 -0.05033 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 38 14 H 1S 0.04545 0.07305 0.00802 -0.13946 -0.09544 39 15 O 1S 0.39512 0.16921 0.59366 0.15446 0.03065 40 1PX 0.02486 -0.01491 0.04289 0.05874 -0.02198 41 1PY -0.23577 -0.03173 -0.17857 -0.06509 0.01467 42 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 43 16 H 1S 0.01078 0.06884 -0.00175 -0.11759 0.14625 44 17 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 45 18 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 46 1PX 0.02957 -0.02665 -0.03269 0.00838 0.00905 47 1PY 0.22481 -0.07528 -0.09054 0.00981 0.01409 48 1PZ 0.14907 -0.05982 -0.10117 -0.01354 -0.00149 49 19 S 1S 0.62511 -0.05900 0.05842 0.03922 -0.00586 50 1PX -0.12198 -0.02339 -0.01399 0.03445 0.01738 51 1PY 0.01079 0.16725 0.42120 0.08141 -0.00053 52 1PZ -0.18347 0.09979 0.09835 -0.05423 -0.04740 53 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 54 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 55 1D-1 0.04962 -0.02977 -0.05369 -0.00610 0.00755 56 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 57 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26365 0.30220 0.10913 0.16770 -0.18833 2 1PX -0.03379 -0.11956 -0.06545 -0.05362 0.07108 3 1PY -0.20567 -0.15400 -0.22695 0.06319 -0.09169 4 1PZ 0.03406 -0.03767 0.02126 -0.05288 0.07415 5 2 C 1S -0.30083 -0.17143 -0.28633 -0.07348 0.10648 6 1PX 0.13936 -0.14439 0.05281 -0.15106 0.18572 7 1PY 0.06896 -0.04313 -0.17302 -0.07631 0.08888 8 1PZ 0.07018 -0.08816 0.08590 -0.08116 0.10135 9 3 C 1S 0.10888 -0.19991 0.21730 -0.14606 0.16045 10 1PX 0.13705 0.17437 0.10162 0.08221 -0.11979 11 1PY 0.14116 0.14448 -0.25721 -0.06326 0.03446 12 1PZ 0.04171 0.06553 0.14592 0.06734 -0.08918 13 4 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 14 1PX -0.14826 0.22228 -0.01402 -0.04674 0.09433 15 1PY 0.01979 -0.00032 0.30596 -0.10001 0.13130 16 1PZ -0.08518 0.12750 -0.08085 0.02868 0.05402 17 5 C 1S 0.28025 -0.19862 -0.29884 0.04901 -0.12705 18 1PX -0.16265 -0.12120 -0.01987 0.15538 -0.18488 19 1PY -0.05310 -0.07509 0.18804 0.06582 -0.06200 20 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 21 6 C 1S 0.30188 0.27570 0.10343 -0.14674 0.19183 22 1PX 0.08463 -0.16802 -0.14114 0.00150 -0.04887 23 1PY -0.14293 0.05062 0.14544 0.10890 -0.12682 24 1PZ 0.09582 -0.12550 -0.13065 -0.02701 0.00519 25 7 H 1S 0.15464 0.19283 -0.06936 0.12476 -0.16430 26 8 H 1S -0.12726 0.19353 0.05821 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27446 -0.15001 0.12079 -0.20912 29 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07431 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 32 11 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 33 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10618 34 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 35 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 39 15 O 1S 0.05732 -0.05197 -0.03151 0.41804 0.29725 40 1PX -0.03521 -0.04908 0.00430 -0.07435 -0.01834 41 1PY 0.03716 0.03395 -0.03244 0.25308 0.15718 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04155 43 16 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 44 17 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15027 45 18 O 1S 0.06568 -0.01846 -0.00127 0.40032 0.31365 46 1PX 0.00669 -0.00849 -0.00029 -0.03161 -0.03586 47 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 48 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 49 19 S 1S -0.04023 0.03297 -0.00696 -0.41634 -0.31013 50 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02093 51 1PY 0.00276 -0.03433 0.01493 -0.00275 -0.00061 52 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00339 53 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 54 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 55 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 56 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 57 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03858 -0.03062 -0.19098 -0.01700 -0.01867 2 1PX 0.30359 0.01606 0.14047 -0.04009 -0.10126 3 1PY 0.00764 0.30611 -0.03166 0.03914 0.03066 4 1PZ 0.20127 -0.07350 0.09188 0.05559 -0.04724 5 2 C 1S -0.00557 0.08365 0.17286 0.01086 0.01849 6 1PX -0.00725 -0.23842 -0.00776 -0.08596 0.04000 7 1PY -0.27423 0.02785 0.20117 0.05545 0.01573 8 1PZ 0.07678 -0.16297 -0.07576 0.05894 0.05471 9 3 C 1S -0.09190 -0.02705 -0.21228 -0.01082 0.06877 10 1PX -0.11643 0.17190 -0.10944 -0.11267 -0.09374 11 1PY -0.15451 -0.16601 -0.14002 0.01967 -0.13597 12 1PZ -0.02313 0.17010 -0.05929 0.21458 0.02851 13 4 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 14 1PX -0.15140 0.08170 0.16006 -0.10871 -0.12602 15 1PY 0.05270 0.27298 -0.03030 0.07569 0.08706 16 1PZ -0.09880 -0.01192 0.05991 0.20843 -0.02676 17 5 C 1S -0.00619 0.07846 -0.18114 -0.00659 -0.00804 18 1PX -0.11175 -0.19916 -0.05140 -0.07878 0.04877 19 1PY 0.22486 -0.20048 0.18749 0.05286 -0.05404 20 1PZ -0.12769 -0.07263 -0.10222 0.08093 0.08924 21 6 C 1S -0.03727 -0.02565 0.18476 0.01429 -0.02107 22 1PX 0.25918 0.12188 -0.10274 -0.04041 -0.13823 23 1PY 0.22778 -0.24829 -0.12712 -0.01216 -0.11628 24 1PZ 0.11134 0.14845 -0.04242 0.07615 -0.02685 25 7 H 1S 0.19354 0.16450 0.10400 0.08800 0.09189 26 8 H 1S -0.25328 0.02634 -0.21268 -0.00538 0.07160 27 9 H 1S -0.18350 0.11601 0.24060 0.03694 -0.00013 28 10 C 1S 0.06475 -0.05332 0.01708 0.04890 -0.03255 29 1PX 0.22168 0.17262 0.20519 -0.07226 0.13490 30 1PY 0.15024 -0.20805 0.29068 0.13076 -0.00039 31 1PZ 0.09526 0.21578 -0.00983 0.19772 0.06728 32 11 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 33 1PX 0.25319 0.06636 -0.26016 -0.09830 0.07588 34 1PY 0.02639 0.32442 0.11957 0.11919 -0.06327 35 1PZ 0.14570 -0.02013 -0.21399 0.22734 0.09508 36 12 H 1S -0.17605 0.10699 -0.24343 -0.02849 0.06250 37 13 H 1S -0.25527 0.03184 0.21004 0.02027 0.12017 38 14 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 39 15 O 1S 0.01549 -0.02771 0.00328 -0.09496 0.27029 40 1PX -0.02268 -0.07671 -0.04005 0.45799 0.05676 41 1PY 0.06263 -0.00537 0.04540 -0.12518 0.48181 42 1PZ 0.09598 0.13691 0.01596 -0.15938 -0.00977 43 16 H 1S 0.07234 -0.22059 0.18061 0.03610 -0.04288 44 17 H 1S 0.07796 -0.21223 -0.17339 -0.02488 0.06888 45 18 O 1S 0.00681 0.05618 -0.05058 0.08531 -0.25814 46 1PX 0.00312 -0.04405 -0.01649 0.29475 0.30342 47 1PY -0.02291 -0.05165 0.05081 0.00582 0.20710 48 1PZ 0.04022 0.00128 0.03779 -0.26847 0.35891 49 19 S 1S 0.03071 -0.00735 0.01927 -0.00646 0.07336 50 1PX 0.00189 -0.06359 -0.04072 0.39724 0.22148 51 1PY -0.03499 0.00451 -0.02760 0.18219 -0.30997 52 1PZ 0.08732 0.08972 -0.00890 -0.21496 -0.00505 53 1D 0 0.00267 -0.00280 0.00171 0.01162 0.01557 54 1D+1 -0.00336 -0.00290 0.00068 -0.01494 -0.01175 55 1D-1 0.01246 0.01548 0.00857 -0.01635 0.06066 56 1D+2 0.00076 0.00395 0.00908 -0.03260 -0.01039 57 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 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 -0.03620 -0.03056 0.01382 0.05908 0.02612 2 1PX -0.20466 -0.23912 0.18039 -0.03973 -0.03048 3 1PY -0.11154 -0.06664 -0.04194 0.00137 -0.28760 4 1PZ -0.09231 -0.14957 0.11778 -0.08939 0.20262 5 2 C 1S 0.01946 -0.06579 0.01679 -0.06879 0.04245 6 1PX 0.14707 -0.06088 -0.08301 0.07925 0.08194 7 1PY 0.17234 0.40624 -0.01155 -0.10182 0.18471 8 1PZ 0.06741 -0.17333 -0.05848 0.00146 0.14731 9 3 C 1S 0.02346 -0.04403 -0.02538 -0.01000 -0.05468 10 1PX -0.17792 0.17302 0.15875 -0.01772 -0.13878 11 1PY -0.12358 0.06545 0.24163 -0.02060 0.22698 12 1PZ -0.05115 0.06960 0.03754 -0.13015 0.01360 13 4 C 1S 0.03933 0.04620 -0.03068 0.01777 -0.04983 14 1PX -0.21370 -0.15731 0.19043 0.15517 -0.01940 15 1PY -0.03501 -0.03195 -0.13918 0.07409 -0.14790 16 1PZ -0.14803 -0.08088 0.08456 0.01859 0.20634 17 5 C 1S 0.02378 0.05966 -0.02715 0.05498 0.06995 18 1PX 0.18483 -0.11684 -0.03916 -0.06128 0.08357 19 1PY 0.06893 0.40580 0.02034 -0.12807 -0.03322 20 1PZ 0.10007 -0.17746 -0.07195 -0.05217 0.21987 21 6 C 1S -0.02187 0.03194 0.05396 -0.04950 0.00717 22 1PX -0.17867 0.23998 0.09810 0.12995 -0.09952 23 1PY -0.04143 0.11256 0.13238 0.02550 0.33999 24 1PZ -0.10191 0.12754 0.00213 0.02962 -0.01312 25 7 H 1S 0.12417 -0.11247 -0.01219 -0.27503 0.09300 26 8 H 1S 0.13025 0.17881 -0.15482 0.09509 -0.07942 27 9 H 1S 0.09218 0.29312 0.02057 -0.10803 0.09916 28 10 C 1S -0.02746 -0.02140 0.01516 -0.03231 -0.04341 29 1PX 0.13820 -0.11002 -0.10615 -0.15900 0.01854 30 1PY 0.10662 -0.08608 -0.26419 0.25774 -0.12940 31 1PZ 0.09385 -0.08807 0.07894 -0.37963 0.16335 32 11 C 1S -0.06368 0.02051 -0.01738 0.02974 -0.02586 33 1PX 0.20499 0.13065 -0.18682 -0.00439 -0.06034 34 1PY 0.00259 0.02102 -0.13429 0.43051 0.38980 35 1PZ 0.02516 0.09362 -0.20412 -0.08181 0.05958 36 12 H 1S 0.02137 -0.29557 -0.05236 0.08178 0.12640 37 13 H 1S 0.11425 -0.17799 -0.09178 -0.11137 -0.13534 38 14 H 1S 0.07342 0.09709 -0.20744 0.17898 0.18921 39 15 O 1S -0.08592 0.05093 0.05636 0.05409 0.03581 40 1PX 0.12504 -0.02934 0.23423 0.11546 -0.12702 41 1PY -0.12770 0.06868 0.09116 0.10287 0.05870 42 1PZ 0.40023 -0.05095 0.28495 0.05756 0.02351 43 16 H 1S 0.01232 -0.01759 -0.18775 0.29806 -0.17257 44 17 H 1S 0.00471 0.02795 0.00581 -0.28427 -0.27238 45 18 O 1S 0.20929 -0.04086 0.06796 0.02769 -0.06068 46 1PX -0.03618 0.03000 0.24969 0.14103 -0.10617 47 1PY -0.37227 0.03605 -0.27041 -0.14042 0.12736 48 1PZ 0.02254 0.05638 0.17383 0.10484 0.08066 49 19 S 1S 0.07592 -0.00170 0.08339 0.05279 -0.02533 50 1PX 0.04417 0.00841 0.24945 0.12809 -0.11597 51 1PY 0.07933 -0.05551 -0.06346 -0.05517 -0.05338 52 1PZ 0.34095 -0.00662 0.24285 0.13849 -0.02363 53 1D 0 -0.04884 0.00614 -0.04651 -0.01240 0.00823 54 1D+1 -0.01744 0.00050 -0.03382 -0.02080 0.01473 55 1D-1 0.01012 0.00270 0.02947 0.00885 0.02580 56 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 57 1D-2 -0.00598 0.00169 0.00105 0.00290 0.00701 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 0.00548 0.02910 0.00091 0.01795 0.00650 2 1PX -0.19358 -0.25700 -0.15970 0.03882 0.02851 3 1PY 0.20735 -0.10008 0.07030 -0.25491 -0.03230 4 1PZ 0.22891 -0.15143 0.08846 0.17815 0.08669 5 2 C 1S -0.03335 0.00308 0.00502 -0.01065 -0.01873 6 1PX -0.22451 0.26394 0.03537 -0.10739 -0.08861 7 1PY -0.01657 0.07996 -0.01518 0.25270 0.05093 8 1PZ 0.25873 0.18733 0.11823 -0.09243 -0.05116 9 3 C 1S 0.02278 0.06338 0.00112 0.01128 0.01115 10 1PX -0.14892 -0.27712 -0.01789 0.11987 0.10695 11 1PY 0.06819 -0.04911 -0.01513 -0.28992 -0.06186 12 1PZ 0.27285 -0.08628 -0.15362 0.15394 0.04627 13 4 C 1S 0.02286 -0.05795 -0.00766 0.00237 0.01047 14 1PX -0.08806 0.26405 0.00373 0.03811 -0.01315 15 1PY 0.08962 0.09196 -0.01523 0.34540 0.09022 16 1PZ 0.21230 0.04261 0.10914 -0.05560 -0.02377 17 5 C 1S -0.02773 -0.00491 -0.00713 -0.01802 -0.00694 18 1PX -0.25211 -0.22496 -0.18171 -0.06700 -0.02087 19 1PY 0.09009 -0.15408 0.06970 -0.30202 -0.05382 20 1PZ 0.17331 -0.21045 0.14179 0.10412 0.06674 21 6 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 22 1PX -0.11077 0.28661 -0.07795 -0.02810 -0.05025 23 1PY -0.03925 0.07553 0.01365 0.31418 0.07632 24 1PZ 0.32502 0.08951 0.24443 -0.01786 0.02510 25 7 H 1S -0.11057 0.18918 -0.02598 -0.05172 -0.11264 26 8 H 1S 0.04226 0.24987 0.07407 -0.12847 -0.06257 27 9 H 1S -0.07574 -0.03089 -0.05142 0.24623 0.06158 28 10 C 1S 0.00245 -0.03784 -0.02885 -0.02395 -0.01987 29 1PX -0.18274 0.15949 0.14554 0.05425 -0.04850 30 1PY 0.14395 0.09794 -0.07633 0.13261 0.01236 31 1PZ -0.00644 0.21886 -0.17708 -0.08402 -0.15181 32 11 C 1S -0.01310 0.05461 0.01165 -0.02088 -0.01032 33 1PX -0.09836 -0.16789 -0.10485 0.05105 0.03000 34 1PY -0.10080 -0.12033 -0.04590 -0.17563 -0.06269 35 1PZ 0.01524 -0.19118 0.02755 -0.00377 0.00906 36 12 H 1S -0.06657 0.01356 -0.04382 0.24684 0.05703 37 13 H 1S 0.01964 -0.23747 -0.01737 -0.17206 -0.02071 38 14 H 1S -0.10200 -0.16649 -0.05011 -0.10169 -0.02817 39 15 O 1S 0.04372 -0.00146 -0.04436 -0.00841 -0.00583 40 1PX -0.01556 0.14003 -0.46465 -0.11617 0.32800 41 1PY -0.02689 0.04911 -0.08797 -0.08744 0.26562 42 1PZ 0.03724 0.00698 0.34555 -0.12966 0.51018 43 16 H 1S 0.10695 -0.05579 -0.00492 0.12881 0.06985 44 17 H 1S 0.05070 0.04601 0.02521 0.13927 0.04937 45 18 O 1S -0.00496 -0.00502 0.01089 0.01009 0.00142 46 1PX -0.26793 -0.10733 0.47261 0.13631 -0.32077 47 1PY -0.14340 0.07512 0.11351 -0.15192 0.45470 48 1PZ 0.29538 -0.04283 -0.29304 0.03706 -0.28776 49 19 S 1S 0.00177 -0.01393 0.02028 0.01518 0.00920 50 1PX -0.15966 -0.01851 0.05204 0.01908 0.00136 51 1PY -0.07423 0.01704 0.04470 -0.01179 0.07675 52 1PZ 0.14038 -0.02932 -0.01626 0.00642 0.02167 53 1D 0 -0.05227 0.00898 0.03630 -0.01720 0.07003 54 1D+1 0.02176 0.00639 -0.03869 -0.01337 0.02848 55 1D-1 -0.01105 0.00252 0.07589 -0.03891 0.12109 56 1D+2 -0.03279 0.00837 0.02053 -0.00535 0.04000 57 1D-2 0.02977 0.03571 -0.12947 -0.04136 0.10623 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 0.00268 0.00274 0.00184 -0.00172 0.00091 2 1PX 0.21285 -0.00197 0.16258 -0.16605 -0.09777 3 1PY -0.10768 0.01225 -0.06427 0.06275 0.04284 4 1PZ -0.34336 0.03996 -0.24054 0.23768 0.15011 5 2 C 1S 0.00056 -0.01733 -0.00362 0.00972 -0.01194 6 1PX 0.20842 -0.19963 0.07470 -0.14288 0.16010 7 1PY -0.07393 0.07082 -0.03706 0.07150 -0.07347 8 1PZ -0.28634 0.22081 -0.12056 0.24812 -0.27246 9 3 C 1S 0.01277 0.00724 0.00844 0.00245 0.00354 10 1PX -0.01357 -0.20925 -0.16360 0.11143 0.03912 11 1PY -0.03584 0.09704 0.08303 -0.06930 -0.03798 12 1PZ 0.01098 0.37556 0.25462 -0.17909 -0.05788 13 4 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 14 1PX -0.15785 -0.01321 -0.13214 -0.05246 0.17924 15 1PY 0.11686 0.02548 0.05736 0.01486 -0.04835 16 1PZ 0.35684 -0.01762 0.22630 0.14548 -0.30015 17 5 C 1S -0.02149 0.00095 -0.00418 -0.01102 -0.00904 18 1PX -0.10364 0.25593 -0.05763 0.15897 0.13981 19 1PY -0.01863 -0.10349 0.01742 -0.07863 -0.07094 20 1PZ 0.06157 -0.37367 0.07670 -0.27847 -0.23027 21 6 C 1S 0.00449 0.00096 0.00159 0.00369 0.00034 22 1PX 0.10423 0.22123 0.05861 0.13552 -0.19447 23 1PY -0.01527 -0.09225 -0.02302 -0.05194 0.08145 24 1PZ -0.09664 -0.35666 -0.08188 -0.18453 0.29678 25 7 H 1S -0.01370 -0.08124 -0.03796 0.01146 -0.01290 26 8 H 1S 0.01172 -0.01741 -0.00075 0.00583 -0.00292 27 9 H 1S 0.00691 0.00637 -0.00268 0.00189 0.00493 28 10 C 1S -0.00846 -0.02846 -0.02554 0.01566 -0.03005 29 1PX 0.01662 -0.21309 -0.10201 0.24962 -0.32524 30 1PY 0.02210 0.14209 0.05457 -0.16347 0.20199 31 1PZ -0.03390 0.10940 0.07714 -0.25134 0.33663 32 11 C 1S -0.03819 0.00160 -0.02783 -0.05734 -0.04037 33 1PX -0.29366 0.01891 -0.01813 -0.28191 -0.21122 34 1PY -0.04289 0.00253 -0.02824 -0.00184 0.01417 35 1PZ 0.38785 0.01224 -0.03828 0.39112 0.30781 36 12 H 1S 0.00652 0.00871 -0.00154 -0.00515 0.00700 37 13 H 1S -0.02953 0.00572 -0.00169 -0.00650 -0.00267 38 14 H 1S -0.02401 0.00905 -0.06033 0.00561 0.03855 39 15 O 1S -0.01921 0.04051 0.03105 -0.05284 0.04917 40 1PX -0.04157 -0.20509 -0.26777 -0.04671 -0.20260 41 1PY -0.17929 -0.08987 0.29797 0.10171 0.02076 42 1PZ 0.25909 0.25073 -0.12154 -0.05769 0.10054 43 16 H 1S 0.02582 0.05519 0.00129 -0.01468 -0.00334 44 17 H 1S 0.05506 0.00596 -0.00528 0.01738 0.00936 45 18 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 46 1PX -0.05396 0.20833 -0.11624 -0.22850 -0.11349 47 1PY 0.02674 0.14322 -0.12530 -0.15793 -0.02208 48 1PZ 0.29367 -0.00905 -0.38176 -0.00873 -0.01155 49 19 S 1S -0.12814 -0.12406 0.40074 0.22274 0.06945 50 1PX -0.05685 -0.10185 0.09572 0.19454 0.18855 51 1PY 0.01823 -0.02370 -0.07416 0.03698 -0.04994 52 1PZ -0.07161 -0.01440 0.26012 0.00784 -0.01127 53 1D 0 -0.08089 -0.00551 0.11078 0.00098 -0.01036 54 1D+1 0.02487 -0.01594 0.00135 0.03538 0.03052 55 1D-1 0.07674 0.08469 -0.10787 -0.06422 0.00147 56 1D+2 -0.11434 -0.04960 0.22884 0.08443 0.05578 57 1D-2 -0.00825 -0.06147 -0.01241 0.02907 -0.02783 31 32 33 34 35 V V V V V Eigenvalues -- -0.00814 0.02268 0.03184 0.04512 0.09321 1 1 C 1S -0.00140 0.00110 -0.00079 -0.00278 -0.00385 2 1PX 0.13518 -0.11999 0.13825 0.19242 0.18864 3 1PY -0.05655 0.04824 -0.06170 -0.08088 -0.07838 4 1PZ -0.20565 0.18186 -0.21087 -0.29361 -0.28915 5 2 C 1S 0.00198 0.00448 -0.00980 0.00286 0.00324 6 1PX -0.08952 0.06746 -0.26145 -0.09760 -0.19294 7 1PY 0.03870 -0.02724 0.10690 0.04223 0.08325 8 1PZ 0.13876 -0.08707 0.35874 0.15047 0.28944 9 3 C 1S 0.00757 -0.01521 -0.00805 0.02058 -0.03406 10 1PX -0.12985 0.10271 0.16424 -0.12418 0.19254 11 1PY 0.05621 -0.05370 -0.09455 0.05249 -0.08691 12 1PZ 0.19846 -0.16521 -0.26928 0.21021 -0.32657 13 4 C 1S 0.00389 0.02479 0.00337 -0.02123 0.03617 14 1PX 0.14020 -0.11882 0.15316 0.10775 -0.19561 15 1PY -0.05252 0.05460 -0.05226 -0.06358 0.10299 16 1PZ -0.18629 0.21953 -0.28386 -0.17780 0.33794 17 5 C 1S 0.00662 -0.00194 -0.00827 -0.00243 -0.00428 18 1PX -0.05904 -0.01757 -0.25219 0.11395 0.18811 19 1PY 0.03438 0.00234 0.08449 -0.04841 -0.07512 20 1PZ 0.10459 0.02246 0.36251 -0.17600 -0.28380 21 6 C 1S 0.00101 -0.00009 -0.00204 0.00244 0.00570 22 1PX -0.02220 0.10036 0.14851 -0.21044 -0.18656 23 1PY 0.01016 -0.04317 -0.06144 0.08909 0.08104 24 1PZ 0.03378 -0.14832 -0.23567 0.32168 0.29077 25 7 H 1S -0.02330 0.01797 0.00981 0.00286 0.01668 26 8 H 1S 0.00122 0.00094 -0.00418 0.00197 0.00185 27 9 H 1S -0.00026 -0.00037 0.00187 0.00145 -0.00712 28 10 C 1S -0.00153 0.01107 -0.00549 0.01872 0.00568 29 1PX 0.10628 -0.07107 -0.21394 0.21096 -0.15289 30 1PY -0.06369 0.04330 0.12382 -0.12087 0.08024 31 1PZ -0.12108 0.08828 0.21795 -0.20422 0.13976 32 11 C 1S 0.05026 0.01459 -0.03755 -0.04601 0.02521 33 1PX 0.09938 0.10401 -0.16911 -0.15401 0.14514 34 1PY 0.00824 -0.00804 0.00567 -0.00335 0.00482 35 1PZ -0.14305 -0.16405 0.22973 0.19297 -0.16372 36 12 H 1S -0.00157 -0.00077 0.00297 -0.00167 0.00679 37 13 H 1S 0.00125 -0.00063 -0.00298 -0.00199 -0.00171 38 14 H 1S 0.04459 -0.02866 0.01933 0.00363 -0.02971 39 15 O 1S -0.01287 0.10000 0.04087 0.02253 0.04709 40 1PX -0.26866 -0.13192 -0.02214 0.08277 -0.00352 41 1PY -0.06695 -0.29558 -0.01177 -0.14236 -0.04241 42 1PZ 0.12900 -0.15764 -0.00556 -0.20515 0.09272 43 16 H 1S 0.01026 -0.00656 -0.01346 0.01727 -0.02411 44 17 H 1S 0.00952 -0.00748 0.00118 -0.01248 0.00425 45 18 O 1S 0.00656 0.09225 -0.00043 0.07024 -0.05580 46 1PX -0.30377 -0.15161 0.00935 0.05157 -0.04891 47 1PY -0.03319 0.35067 0.03488 0.22901 -0.06985 48 1PZ 0.17776 0.00500 -0.05487 -0.04843 -0.05517 49 19 S 1S -0.04106 -0.17549 0.02148 -0.07277 0.00052 50 1PX 0.60120 0.42775 -0.02323 -0.01984 0.03216 51 1PY 0.12415 -0.12789 -0.08787 -0.06525 -0.15926 52 1PZ -0.32416 0.43619 0.12964 0.44793 -0.15168 53 1D 0 -0.05869 -0.00706 0.00178 0.01404 -0.02375 54 1D+1 0.03527 0.08702 0.01915 0.05621 -0.02734 55 1D-1 0.01615 0.06039 0.00058 0.03998 -0.06538 56 1D+2 0.02529 -0.12329 0.00463 -0.10653 0.01392 57 1D-2 0.01007 -0.02506 -0.02144 -0.00038 -0.03667 36 37 38 39 40 V V V V V Eigenvalues -- 0.10419 0.14092 0.14311 0.15866 0.16928 1 1 C 1S -0.00117 -0.05682 -0.00980 0.18095 -0.13105 2 1PX 0.03592 -0.03982 0.09451 0.09715 0.03376 3 1PY -0.01501 0.24184 0.10949 -0.30813 0.41393 4 1PZ -0.05707 -0.08430 0.02818 0.15094 -0.09155 5 2 C 1S -0.00248 -0.10994 0.14091 0.12573 0.13903 6 1PX -0.04972 -0.15484 0.30725 0.16262 0.29307 7 1PY 0.01994 0.14354 0.03280 -0.05028 0.14347 8 1PZ 0.06278 -0.15685 0.20630 0.11831 0.15468 9 3 C 1S -0.01692 -0.05889 -0.09479 -0.35236 -0.16149 10 1PX 0.05433 -0.21678 0.33495 0.10571 0.22109 11 1PY -0.02662 0.43057 0.09499 0.33762 -0.00221 12 1PZ -0.11285 -0.24830 0.17332 0.00382 0.15070 13 4 C 1S 0.01246 0.11937 -0.14080 0.42698 0.23707 14 1PX -0.05203 -0.04964 0.34552 -0.12275 -0.13702 15 1PY 0.03118 0.47001 0.27458 0.17309 -0.21445 16 1PZ 0.07243 -0.15650 0.12478 -0.15342 -0.04136 17 5 C 1S -0.00214 0.05520 0.17346 -0.11806 -0.14735 18 1PX 0.03368 0.00682 0.30466 -0.10511 -0.28261 19 1PY -0.01601 0.15991 0.29379 -0.16940 -0.15202 20 1PZ -0.05668 -0.03387 0.13268 -0.01898 -0.14177 21 6 C 1S 0.00069 0.06623 0.02310 -0.17005 0.16970 22 1PX -0.03528 -0.07482 0.11460 0.04580 -0.16709 23 1PY 0.01564 0.22721 0.06835 -0.33916 0.31229 24 1PZ 0.05099 -0.11624 0.05089 0.12184 -0.19648 25 7 H 1S -0.00360 0.11423 -0.11377 -0.02936 -0.10500 26 8 H 1S -0.00151 -0.10076 0.13692 0.08154 0.04777 27 9 H 1S -0.00298 -0.18690 -0.03165 0.02036 -0.17157 28 10 C 1S -0.01124 -0.03451 -0.10055 0.04833 0.02271 29 1PX -0.11086 0.03759 0.14705 0.02454 0.04121 30 1PY 0.05894 0.10113 0.13042 0.04344 0.00118 31 1PZ 0.09806 -0.09222 0.08763 -0.03711 0.04916 32 11 C 1S -0.00099 0.02886 -0.06464 -0.10258 -0.06587 33 1PX 0.02007 -0.08695 0.13140 0.08399 0.05461 34 1PY -0.01284 0.08907 0.04140 0.01005 -0.07390 35 1PZ -0.03673 -0.02687 0.11080 0.05509 0.01520 36 12 H 1S 0.00359 0.18396 0.02547 -0.04314 0.12128 37 13 H 1S -0.00103 0.05680 0.17097 -0.07458 -0.07709 38 14 H 1S -0.02011 -0.06525 -0.14943 0.00641 0.10038 39 15 O 1S -0.16449 0.00125 -0.00063 -0.00075 -0.00078 40 1PX -0.15170 0.00095 0.00124 0.00438 0.00106 41 1PY 0.28834 -0.01019 0.00342 -0.00160 0.00251 42 1PZ -0.14120 -0.00365 -0.00158 -0.00132 0.00138 43 16 H 1S -0.02010 -0.15602 0.04232 -0.12287 0.02152 44 17 H 1S 0.02147 0.14546 0.05884 0.09317 -0.05111 45 18 O 1S 0.16924 -0.00086 0.00160 -0.00077 -0.00029 46 1PX 0.11597 -0.00400 0.00197 -0.00068 0.00113 47 1PY 0.11652 0.00289 0.00238 -0.00098 -0.00185 48 1PZ 0.29299 -0.00394 0.00040 -0.00251 -0.00006 49 19 S 1S 0.00722 -0.00152 0.00077 0.00155 0.00134 50 1PX -0.01020 0.00643 -0.00206 -0.00261 -0.00351 51 1PY 0.70651 -0.01080 0.00277 -0.00338 0.00225 52 1PZ 0.16318 0.00497 0.00804 0.00219 -0.00164 53 1D 0 0.12299 -0.00577 0.00023 -0.00167 0.00185 54 1D+1 0.03173 0.00079 0.00168 0.00326 0.00197 55 1D-1 0.24984 -0.00287 0.00310 -0.00173 -0.00005 56 1D+2 0.07027 -0.00420 0.00197 -0.00373 -0.00086 57 1D-2 0.14535 -0.00438 -0.00117 -0.00056 0.00201 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19371 0.20682 0.20817 1 1 C 1S 0.08934 0.24750 -0.00711 -0.26444 -0.21012 2 1PX 0.06589 0.18975 0.28319 -0.03679 -0.08699 3 1PY 0.11813 0.07820 0.15716 -0.06185 -0.10801 4 1PZ 0.01275 0.09406 0.14579 -0.00462 -0.02543 5 2 C 1S -0.16530 -0.21579 -0.23299 0.22515 0.19130 6 1PX -0.08918 0.10839 0.14493 -0.13041 -0.01683 7 1PY 0.16879 0.15326 0.11873 -0.02917 -0.21897 8 1PZ -0.10979 0.04472 0.05733 -0.07640 0.04991 9 3 C 1S 0.26522 0.32850 -0.21306 0.05078 -0.07844 10 1PX -0.05573 0.27101 -0.17420 0.08573 0.13830 11 1PY 0.12083 0.20753 -0.16273 0.07659 0.00140 12 1PZ -0.07738 0.06161 -0.03819 0.01410 0.10758 13 4 C 1S 0.30742 -0.18681 -0.04012 -0.12123 -0.06443 14 1PX 0.26310 -0.28061 -0.12254 -0.20198 0.06548 15 1PY -0.15364 -0.07102 0.04141 0.04589 0.10555 16 1PZ 0.17102 -0.10916 -0.08075 -0.11628 0.03414 17 5 C 1S -0.17965 0.02217 -0.27253 -0.21826 0.04243 18 1PX 0.14249 -0.05881 0.15238 0.29256 0.01097 19 1PY -0.17569 -0.07351 -0.04072 -0.10438 0.14904 20 1PZ 0.14896 -0.03248 0.11121 0.21638 -0.03386 21 6 C 1S 0.23122 -0.15213 0.03384 0.45053 0.02001 22 1PX 0.19470 0.00296 0.32821 0.11307 -0.06972 23 1PY -0.02129 -0.05330 0.13543 -0.12059 0.00689 24 1PZ 0.12879 0.02446 0.17643 0.10359 -0.04825 25 7 H 1S 0.17382 0.07007 0.10641 -0.17659 0.42275 26 8 H 1S -0.02477 -0.00721 0.31025 0.19367 0.09522 27 9 H 1S -0.08355 0.07007 0.11633 -0.18955 0.05264 28 10 C 1S -0.16170 -0.30270 0.12925 0.01330 -0.13595 29 1PX 0.04085 0.20961 -0.21606 0.13888 -0.23530 30 1PY 0.17259 0.30851 -0.19102 0.05895 0.14355 31 1PZ -0.08103 0.01677 -0.09499 0.10347 -0.30559 32 11 C 1S -0.21987 0.11683 0.00822 0.04273 -0.11735 33 1PX 0.32502 -0.27303 -0.13129 -0.19548 -0.12376 34 1PY -0.19496 -0.02752 -0.01380 0.07244 -0.32847 35 1PZ 0.18311 -0.18479 -0.09205 -0.13508 -0.10567 36 12 H 1S -0.10684 -0.07507 0.11415 -0.05010 0.10841 37 13 H 1S -0.04626 0.09907 0.31721 -0.32875 -0.06478 38 14 H 1S 0.05909 0.16756 0.11011 0.08880 0.39040 39 15 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00127 40 1PX -0.00794 -0.01166 0.00477 0.00098 -0.00519 41 1PY 0.00205 -0.00323 -0.00013 -0.00118 0.00080 42 1PZ -0.00044 0.00102 -0.00210 0.00018 -0.00328 43 16 H 1S -0.06983 -0.00542 -0.01796 0.01865 -0.18495 44 17 H 1S -0.15246 -0.01732 0.02451 0.10351 -0.16994 45 18 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 46 1PX 0.00340 -0.00277 0.00093 -0.00055 0.00292 47 1PY -0.00157 0.00093 -0.00004 0.00084 -0.00063 48 1PZ -0.00097 0.00206 -0.00100 -0.00061 -0.00186 49 19 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 50 1PX -0.01085 0.00881 -0.00007 0.00322 -0.00424 51 1PY 0.00403 0.00199 -0.00271 -0.00100 -0.00161 52 1PZ 0.00389 -0.00381 -0.00129 -0.00079 -0.00019 53 1D 0 0.00600 -0.00261 -0.00169 -0.00329 -0.00207 54 1D+1 0.01023 -0.00236 -0.00162 -0.00381 0.00785 55 1D-1 -0.00156 0.00238 -0.00061 0.00224 -0.00135 56 1D+2 -0.00428 0.00325 0.00087 0.00122 0.00206 57 1D-2 -0.00264 -0.00332 0.00234 -0.00018 -0.00106 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 0.14946 -0.16107 0.02922 -0.25579 -0.09354 2 1PX -0.03049 0.00431 0.09701 -0.03485 0.36172 3 1PY -0.03471 0.02030 0.12850 -0.25004 -0.06237 4 1PZ -0.01314 -0.00372 0.02919 0.04815 0.25716 5 2 C 1S 0.12889 -0.21373 -0.06218 0.29187 -0.03335 6 1PX 0.01942 -0.05470 0.12046 -0.20754 -0.06667 7 1PY 0.22767 -0.37529 0.03953 0.00142 0.22503 8 1PZ -0.04752 0.07700 0.06562 -0.13879 -0.10913 9 3 C 1S -0.11445 0.08759 -0.03333 0.15168 0.06259 10 1PX -0.02431 0.02294 0.04307 0.11073 -0.06900 11 1PY 0.02190 0.20965 -0.09861 0.03902 -0.01987 12 1PZ -0.03492 -0.06935 0.08327 0.05718 -0.04279 13 4 C 1S 0.01204 0.12226 -0.05335 0.05868 -0.03702 14 1PX 0.02033 0.01568 -0.01042 -0.04523 0.03671 15 1PY 0.11404 -0.04328 -0.08774 -0.21349 0.01955 16 1PZ -0.00017 0.01891 -0.00892 0.01088 0.01374 17 5 C 1S 0.07155 -0.21049 0.09606 -0.12078 0.04998 18 1PX 0.03629 -0.06330 0.02095 -0.13906 -0.09473 19 1PY -0.00745 0.15770 -0.09728 -0.04127 0.19625 20 1PZ 0.02229 -0.08072 0.04311 -0.07731 -0.11305 21 6 C 1S -0.04375 0.08824 0.15118 -0.23700 -0.05272 22 1PX 0.00928 -0.02627 -0.15496 0.18152 -0.23488 23 1PY -0.06437 -0.00178 -0.10127 0.21894 -0.20400 24 1PZ 0.02521 -0.01811 -0.07554 0.05980 -0.09847 25 7 H 1S 0.16262 0.02001 0.43398 0.13918 0.02272 26 8 H 1S -0.13352 0.11485 0.05520 0.20227 0.44779 27 9 H 1S -0.30690 0.45580 0.04393 -0.27130 -0.19298 28 10 C 1S -0.32048 -0.27194 -0.17409 -0.16219 -0.02770 29 1PX -0.09128 0.10667 -0.24383 0.00834 -0.00082 30 1PY -0.39184 -0.12510 -0.00514 0.08564 -0.04319 31 1PZ 0.13538 0.15518 -0.23618 -0.04559 0.02113 32 11 C 1S -0.13411 -0.10101 -0.03341 -0.03436 0.22570 33 1PX -0.08102 0.06164 0.03076 0.06839 0.08655 34 1PY -0.11112 0.06529 0.39461 0.21542 -0.11318 35 1PZ -0.08032 0.01897 0.01477 0.03270 0.11232 36 12 H 1S -0.07920 0.32910 -0.17797 0.09403 0.18264 37 13 H 1S 0.00414 -0.08846 -0.26981 0.39073 -0.23458 38 14 H 1S 0.21817 -0.01555 -0.29620 -0.16510 -0.16783 39 15 O 1S -0.00284 -0.00206 0.00013 -0.00017 -0.00045 40 1PX 0.00072 -0.00177 -0.00199 -0.00439 -0.00380 41 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 42 1PZ -0.00568 -0.00241 -0.00308 -0.00013 0.00283 43 16 H 1S 0.58417 0.34984 -0.01312 0.03709 0.06197 44 17 H 1S 0.03951 0.10701 0.38008 0.18512 -0.30058 45 18 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 46 1PX 0.00205 0.00034 -0.00320 -0.00187 -0.00165 47 1PY -0.00001 0.00020 0.00093 0.00008 0.00030 48 1PZ 0.00014 0.00030 0.00092 0.00085 0.00394 49 19 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 50 1PX -0.00172 -0.00017 0.00497 0.00233 0.00453 51 1PY -0.00151 0.00046 -0.00458 -0.00034 0.00472 52 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00146 53 1D 0 0.00108 0.00296 0.00116 0.00331 0.00222 54 1D+1 0.00426 0.00226 -0.00546 -0.00178 -0.00332 55 1D-1 -0.00073 0.00052 0.00160 0.00138 -0.00156 56 1D+2 0.00745 0.00177 0.00587 0.00171 0.00014 57 1D-2 -0.00052 -0.00314 -0.00947 -0.00642 0.00380 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29401 0.30005 1 1 C 1S 0.29388 0.02703 0.00010 0.00009 0.00035 2 1PX -0.10225 -0.17364 0.00004 0.00007 -0.00011 3 1PY -0.03667 0.01326 0.00009 -0.00003 0.00006 4 1PZ -0.05849 -0.11877 -0.00011 -0.00014 -0.00051 5 2 C 1S 0.05889 0.08129 -0.00019 0.00030 0.00093 6 1PX 0.07721 0.05578 0.00045 0.00032 0.00102 7 1PY 0.18403 -0.10205 -0.00023 -0.00008 0.00029 8 1PZ -0.00228 0.06683 -0.00037 0.00041 0.00106 9 3 C 1S 0.03133 -0.09642 0.00032 -0.00037 -0.00280 10 1PX 0.04564 0.10046 -0.00181 0.00140 0.00146 11 1PY -0.13445 0.08064 0.00183 -0.00043 -0.00211 12 1PZ 0.07604 0.05048 0.00300 -0.00070 -0.00022 13 4 C 1S -0.08246 -0.00732 -0.00134 0.00081 -0.00464 14 1PX -0.00147 -0.19978 -0.00016 0.00922 -0.00387 15 1PY -0.13869 0.05876 0.00030 0.00093 0.00264 16 1PZ 0.03089 -0.15316 -0.00415 -0.00997 -0.00264 17 5 C 1S -0.35451 -0.12962 -0.00018 0.00137 0.00020 18 1PX 0.01053 0.08129 0.00016 -0.00038 0.00115 19 1PY 0.35768 -0.09003 0.00009 0.00134 0.00084 20 1PZ -0.08366 0.07785 0.00071 0.00179 0.00136 21 6 C 1S 0.04158 0.09339 0.00026 -0.00010 0.00050 22 1PX 0.07994 0.14221 0.00021 -0.00031 0.00029 23 1PY -0.23701 0.05179 -0.00012 -0.00019 -0.00050 24 1PZ 0.11535 0.07869 0.00009 -0.00025 0.00010 25 7 H 1S 0.03140 0.20929 -0.00228 -0.00070 -0.00206 26 8 H 1S -0.29210 -0.18607 -0.00008 -0.00006 -0.00037 27 9 H 1S -0.15916 0.04135 0.00035 0.00000 -0.00032 28 10 C 1S 0.04866 -0.16092 0.00776 -0.00195 -0.00291 29 1PX -0.04143 -0.07916 0.01339 -0.00480 -0.00951 30 1PY 0.06219 -0.05343 -0.00260 0.00313 -0.00071 31 1PZ -0.06621 -0.05630 -0.01230 0.00351 0.00694 32 11 C 1S -0.03409 0.49655 0.00251 -0.01531 0.02164 33 1PX -0.01153 0.06920 -0.00425 -0.02665 0.01338 34 1PY 0.09834 -0.07393 0.00279 -0.00331 0.00390 35 1PZ -0.02212 0.15958 -0.00077 0.02031 -0.03083 36 12 H 1S 0.54489 0.00358 0.00009 -0.00057 0.00023 37 13 H 1S -0.10489 0.05566 -0.00007 -0.00014 -0.00029 38 14 H 1S -0.02272 -0.38524 -0.00162 0.00433 -0.00679 39 15 O 1S 0.00081 -0.00128 0.06209 0.00323 -0.05330 40 1PX 0.00051 -0.00771 0.08303 -0.04254 0.00641 41 1PY -0.00024 -0.00324 -0.17073 -0.01520 0.15378 42 1PZ -0.00020 0.00426 0.11895 0.03331 -0.01166 43 16 H 1S -0.10249 0.10520 -0.00095 -0.00006 0.00051 44 17 H 1S 0.09223 -0.44231 0.00070 0.00304 -0.00266 45 18 O 1S -0.00032 0.00243 0.06194 0.00273 -0.04893 46 1PX 0.00052 -0.00564 0.10588 -0.07094 -0.04426 47 1PY 0.00031 0.00094 0.06568 -0.01461 -0.11424 48 1PZ -0.00066 0.00869 0.19190 0.05080 -0.06026 49 19 S 1S -0.00098 0.00069 -0.11266 -0.00197 0.07727 50 1PX 0.00001 0.01394 -0.00623 0.04045 -0.02240 51 1PY -0.00076 0.00730 -0.00365 0.00546 0.02699 52 1PZ -0.00008 -0.00516 0.00995 -0.01399 -0.06724 53 1D 0 0.00040 0.00254 0.47504 0.72223 0.23498 54 1D+1 -0.00201 -0.01267 0.42606 -0.50122 0.65163 55 1D-1 0.00155 -0.00171 -0.40642 -0.21809 0.10895 56 1D+2 0.00052 0.00422 0.55134 -0.40281 -0.51233 57 1D-2 -0.00149 0.00482 -0.00981 0.05330 -0.42953 56 57 V V Eigenvalues -- 0.30520 0.33598 1 1 C 1S -0.00011 -0.00004 2 1PX -0.00028 0.00005 3 1PY -0.00011 -0.00004 4 1PZ 0.00003 -0.00003 5 2 C 1S 0.00058 0.00003 6 1PX -0.00008 0.00006 7 1PY -0.00001 -0.00010 8 1PZ 0.00016 -0.00014 9 3 C 1S 0.00064 0.00109 10 1PX 0.00328 -0.00084 11 1PY -0.00131 0.00189 12 1PZ -0.00161 0.00237 13 4 C 1S -0.00220 0.00024 14 1PX -0.00090 0.00078 15 1PY -0.00006 0.00125 16 1PZ -0.00104 -0.00049 17 5 C 1S 0.00013 0.00050 18 1PX 0.00075 -0.00029 19 1PY 0.00034 0.00014 20 1PZ 0.00039 0.00043 21 6 C 1S 0.00029 -0.00014 22 1PX 0.00025 -0.00016 23 1PY -0.00018 0.00002 24 1PZ 0.00003 -0.00015 25 7 H 1S 0.00167 0.00663 26 8 H 1S -0.00005 0.00002 27 9 H 1S -0.00044 0.00010 28 10 C 1S -0.01056 0.00607 29 1PX -0.01763 0.01731 30 1PY 0.00970 -0.00629 31 1PZ 0.01286 -0.01248 32 11 C 1S 0.00463 0.00126 33 1PX 0.00422 0.00029 34 1PY 0.01423 0.00005 35 1PZ -0.00884 -0.00032 36 12 H 1S 0.00014 -0.00050 37 13 H 1S -0.00010 0.00000 38 14 H 1S -0.00295 -0.00096 39 15 O 1S -0.01359 0.08222 40 1PX -0.13164 0.01007 41 1PY 0.02257 -0.19442 42 1PZ 0.05270 -0.04868 43 16 H 1S 0.00105 0.00147 44 17 H 1S 0.00525 -0.00064 45 18 O 1S -0.01750 -0.10320 46 1PX 0.11238 -0.00860 47 1PY -0.01228 -0.22138 48 1PZ -0.09105 -0.08844 49 19 S 1S 0.02458 0.01349 50 1PX -0.00695 -0.00009 51 1PY -0.00353 -0.20606 52 1PZ -0.01749 -0.06908 53 1D 0 -0.12225 0.35707 54 1D+1 0.32330 0.12117 55 1D-1 -0.34372 0.72208 56 1D+2 -0.34754 0.14966 57 1D-2 0.77291 0.38915 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX -0.05886 1.06236 3 1PY 0.00307 -0.01545 0.98570 4 1PZ -0.03856 0.01086 0.00633 1.05509 5 2 C 1S 0.31407 0.32156 0.37798 0.10815 1.10926 6 1PX -0.30608 0.05933 -0.44145 -0.42591 -0.00789 7 1PY -0.38871 -0.44365 -0.26561 0.03512 0.06390 8 1PZ -0.09085 -0.42360 0.03287 0.59938 -0.02557 9 3 C 1S -0.00216 -0.01594 -0.00785 -0.00955 0.27506 10 1PX 0.00255 0.00254 0.01744 0.02463 -0.37032 11 1PY -0.00008 -0.00435 0.00132 -0.01950 0.05024 12 1PZ 0.00479 0.03534 0.00140 -0.01975 -0.27990 13 4 C 1S -0.02481 -0.00837 0.00871 -0.01632 -0.00903 14 1PX 0.01501 -0.03232 0.00221 0.06239 0.00521 15 1PY 0.00190 0.01490 -0.03094 -0.02392 -0.00984 16 1PZ 0.01032 0.06263 -0.02707 -0.08131 -0.00032 17 5 C 1S 0.00153 -0.00815 0.00301 -0.00491 -0.02102 18 1PX 0.00534 0.00263 -0.01681 0.02546 0.00112 19 1PY -0.01156 0.00898 0.01549 -0.00281 -0.01416 20 1PZ 0.00674 0.01597 -0.02037 -0.00857 0.00537 21 6 C 1S 0.26729 0.09422 -0.43263 0.18228 0.00211 22 1PX -0.07802 0.14235 0.09050 -0.17178 -0.00683 23 1PY 0.43895 0.09056 -0.52979 0.30745 -0.00466 24 1PZ -0.17108 -0.17225 0.30417 0.16818 -0.00004 25 7 H 1S -0.00788 -0.00967 -0.00845 -0.00327 0.05165 26 8 H 1S 0.57179 -0.64678 0.09619 -0.45512 -0.01826 27 9 H 1S -0.01807 -0.01341 -0.01271 -0.00626 0.56957 28 10 C 1S 0.02348 0.01518 0.02793 0.01809 -0.01867 29 1PX -0.02141 -0.08537 0.00475 0.09841 0.01913 30 1PY -0.01729 0.02700 -0.03836 -0.07269 -0.00311 31 1PZ -0.00604 0.07204 -0.03706 -0.11632 0.01696 32 11 C 1S 0.00412 0.00127 0.00081 0.00105 0.01956 33 1PX -0.00660 0.00648 -0.00075 -0.01272 -0.03129 34 1PY 0.00289 -0.00069 -0.00004 0.00399 0.00939 35 1PZ -0.00436 -0.01491 0.00557 0.01699 -0.00662 36 12 H 1S 0.04769 0.01568 -0.06611 0.02792 0.00867 37 13 H 1S -0.02011 -0.00525 0.02365 -0.01076 0.03963 38 14 H 1S -0.00196 -0.00737 0.00484 0.00835 0.00427 39 15 O 1S 0.00024 0.01155 -0.00434 -0.01727 0.00023 40 1PX 0.00082 -0.01105 0.00570 0.01867 -0.00715 41 1PY 0.00016 0.00423 -0.00193 -0.00682 0.00166 42 1PZ -0.00014 0.00275 -0.00167 -0.00513 0.00278 43 16 H 1S 0.00411 0.00372 0.00252 0.00327 -0.01834 44 17 H 1S -0.00127 -0.00122 -0.00166 0.00007 -0.00568 45 18 O 1S 0.00006 -0.00030 0.00037 0.00072 -0.00048 46 1PX 0.00019 0.01116 -0.00464 -0.01667 -0.00037 47 1PY 0.00041 0.00892 -0.00277 -0.01238 -0.00241 48 1PZ -0.00004 -0.01606 0.00657 0.02443 -0.00036 49 19 S 1S -0.00031 0.00372 -0.00202 -0.00670 0.00352 50 1PX 0.00014 -0.02043 0.00854 0.03129 -0.00064 51 1PY -0.00007 -0.01652 0.00649 0.02491 0.00110 52 1PZ 0.00029 0.02695 -0.00986 -0.03997 -0.00135 53 1D 0 -0.00001 0.00585 -0.00228 -0.00886 0.00000 54 1D+1 -0.00013 -0.00193 0.00080 0.00272 0.00003 55 1D-1 0.00017 0.00110 -0.00027 -0.00140 -0.00053 56 1D+2 -0.00007 0.00384 -0.00196 -0.00632 0.00167 57 1D-2 0.00021 -0.00448 0.00219 0.00726 -0.00087 6 7 8 9 10 6 1PX 0.96207 7 1PY -0.00945 1.04599 8 1PZ 0.00528 -0.03124 0.96196 9 3 C 1S 0.38427 -0.07087 0.29026 1.08720 10 1PX -0.32482 0.05200 -0.44938 -0.01349 1.00768 11 1PY 0.03545 0.09250 0.09277 -0.00781 -0.02288 12 1PZ -0.46806 0.10580 -0.00930 0.01073 -0.05133 13 4 C 1S -0.01623 0.01088 -0.01253 0.28238 0.07489 14 1PX 0.00162 0.01027 0.01138 -0.09990 0.14954 15 1PY -0.01963 0.01416 -0.01975 0.44066 0.07998 16 1PZ 0.00791 0.00121 -0.01238 -0.15311 -0.17167 17 5 C 1S -0.00362 0.01214 -0.00651 -0.01122 0.00027 18 1PX -0.09569 0.03004 0.11481 -0.01236 0.00937 19 1PY 0.02490 -0.01047 -0.05764 -0.02571 -0.01438 20 1PZ 0.12039 -0.05934 -0.19207 -0.00302 -0.00385 21 6 C 1S -0.00080 0.01085 -0.00362 -0.02497 0.01410 22 1PX 0.01129 -0.01179 -0.00820 -0.00150 -0.04070 23 1PY 0.01376 0.01922 0.01030 -0.01895 0.03361 24 1PZ -0.01160 -0.00495 0.02530 -0.00552 0.04600 25 7 H 1S 0.06275 -0.00563 0.02936 -0.01337 -0.01008 26 8 H 1S 0.00484 0.01441 -0.00290 0.05029 -0.05788 27 9 H 1S -0.12649 0.73264 -0.29287 -0.01714 0.02540 28 10 C 1S -0.00594 -0.01408 -0.00809 0.31628 0.33570 29 1PX 0.02651 -0.01320 -0.01492 -0.33833 0.04218 30 1PY 0.00081 0.00060 0.02759 -0.37909 -0.49963 31 1PZ -0.00758 0.00396 0.02979 -0.05200 -0.30972 32 11 C 1S 0.02975 -0.00887 0.01222 -0.01392 -0.00564 33 1PX -0.01957 -0.00027 -0.06102 0.01554 -0.00669 34 1PY 0.00991 -0.00094 0.00925 -0.02424 0.00785 35 1PZ -0.03784 0.01456 0.04038 0.00944 0.02087 36 12 H 1S 0.00155 -0.00291 0.00281 0.04017 0.01045 37 13 H 1S -0.03311 -0.04244 -0.00967 0.00595 -0.00519 38 14 H 1S 0.00292 -0.00083 0.00793 -0.01461 0.00936 39 15 O 1S -0.00290 0.00136 0.00617 -0.00005 -0.03325 40 1PX 0.01862 -0.01060 -0.04919 0.00985 0.02892 41 1PY -0.00555 0.00356 0.01349 0.00624 -0.01075 42 1PZ -0.00885 0.00519 0.02142 -0.00128 -0.01315 43 16 H 1S -0.01910 0.00648 -0.00769 -0.01228 -0.01621 44 17 H 1S -0.00858 0.00327 -0.00521 0.05008 0.01478 45 18 O 1S 0.00068 -0.00053 -0.00252 0.00077 0.00299 46 1PX 0.00837 -0.00386 -0.01353 -0.00052 -0.02322 47 1PY 0.00189 -0.00184 -0.00934 0.00110 -0.01921 48 1PZ 0.00312 -0.00147 -0.00663 0.00204 0.03883 49 19 S 1S -0.00848 0.00504 0.02339 -0.00136 -0.00750 50 1PX -0.01315 0.00559 0.01701 0.00251 0.04260 51 1PY 0.00205 -0.00045 -0.00095 0.00261 0.05106 52 1PZ -0.00121 -0.00043 -0.00091 -0.00089 -0.06292 53 1D 0 -0.00088 0.00040 0.00154 -0.00074 -0.01553 54 1D+1 -0.00195 0.00085 0.00314 0.00068 0.00401 55 1D-1 -0.00012 -0.00015 -0.00103 0.00028 -0.00341 56 1D+2 -0.00544 0.00315 0.01303 -0.00043 -0.01245 57 1D-2 0.00139 -0.00091 -0.00491 0.00342 0.01468 11 12 13 14 15 11 1PY 0.98692 12 1PZ 0.03016 1.06009 13 4 C 1S -0.43075 0.19353 1.09041 14 1PX 0.09639 -0.18706 -0.01933 0.90026 15 1PY -0.51102 0.32968 0.00627 0.01199 0.93294 16 1PZ 0.28222 0.20782 0.01003 0.04202 -0.00699 17 5 C 1S 0.01466 -0.00786 0.27386 -0.29696 -0.34232 18 1PX 0.01680 -0.01710 0.30196 -0.14709 -0.38076 19 1PY 0.03036 -0.01983 0.36535 -0.38076 -0.30274 20 1PZ 0.01248 0.01434 0.10984 -0.21288 -0.07772 21 6 C 1S 0.01090 0.00734 -0.00160 0.00001 0.00237 22 1PX 0.02188 0.05332 -0.01290 0.02422 0.01514 23 1PY -0.00778 -0.00938 -0.00771 -0.01151 0.01181 24 1PZ -0.01322 -0.09694 -0.01149 -0.02007 0.01719 25 7 H 1S -0.02538 -0.00173 -0.01534 0.01563 -0.02229 26 8 H 1S 0.00696 -0.04463 0.00656 -0.00518 -0.00137 27 9 H 1S 0.00450 0.01569 0.04045 -0.01135 0.05575 28 10 C 1S 0.36211 0.04647 -0.01057 0.00787 -0.01493 29 1PX -0.49194 -0.40426 0.00708 0.03247 0.00926 30 1PY -0.21661 0.13072 0.01738 -0.03773 0.02067 31 1PZ 0.07383 0.47640 -0.01636 -0.02201 -0.00599 32 11 C 1S 0.01653 -0.01035 0.31187 0.44223 -0.10570 33 1PX -0.02210 0.03583 -0.44485 -0.23655 0.07389 34 1PY 0.02547 -0.01291 0.11075 0.11808 0.09407 35 1PZ -0.02837 -0.03286 -0.22931 -0.55319 0.14879 36 12 H 1S -0.05310 0.02596 -0.01473 0.01850 0.00693 37 13 H 1S -0.00195 -0.00378 0.05088 -0.04607 -0.05288 38 14 H 1S 0.01064 -0.02899 -0.00541 -0.02432 0.01989 39 15 O 1S 0.02166 0.04975 -0.00271 -0.00564 -0.00047 40 1PX -0.01556 -0.04233 0.01788 0.08628 -0.02253 41 1PY 0.01016 0.01883 0.00630 -0.01753 0.00694 42 1PZ 0.00851 0.01834 -0.00547 -0.03937 0.00961 43 16 H 1S -0.01123 -0.01382 0.05132 -0.01676 0.06762 44 17 H 1S -0.06259 0.02698 -0.00419 -0.01310 -0.01384 45 18 O 1S -0.00003 -0.00232 -0.00057 0.00425 -0.00028 46 1PX 0.00747 0.03318 0.01433 0.06221 -0.01314 47 1PY 0.01401 0.03089 -0.00250 0.02508 -0.00747 48 1PZ -0.01770 -0.05308 -0.00247 -0.00635 0.00254 49 19 S 1S 0.00315 0.01103 -0.00046 -0.04782 0.01525 50 1PX -0.01069 -0.06009 -0.02079 -0.09396 0.01722 51 1PY -0.02407 -0.06666 0.00125 0.00274 0.00494 52 1PZ 0.03543 0.09291 0.00103 0.00797 -0.00017 53 1D 0 0.00866 0.02119 -0.00275 0.00061 -0.00060 54 1D+1 -0.00185 -0.00584 -0.00497 -0.02549 0.00517 55 1D-1 0.00333 0.00513 0.00069 0.00374 -0.00016 56 1D+2 0.00533 0.01714 0.00259 -0.01614 0.00609 57 1D-2 -0.00363 -0.01749 0.00138 0.00703 -0.00251 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S -0.11710 1.11259 18 1PX -0.23158 0.01901 1.01257 19 1PY -0.09360 -0.05912 -0.02673 1.06605 20 1PZ 0.22309 0.02940 -0.02692 -0.02146 1.05182 21 6 C 1S 0.00177 0.31386 -0.40067 0.09953 -0.28728 22 1PX -0.02272 0.40918 -0.13902 0.01399 -0.67174 23 1PY 0.00580 -0.07362 0.01097 0.13536 0.21067 24 1PZ 0.03949 0.29118 -0.66944 0.21144 0.39111 25 7 H 1S -0.01340 0.00346 0.00321 0.00465 0.00017 26 8 H 1S -0.00468 0.03942 -0.04440 0.01101 -0.03067 27 9 H 1S -0.01657 0.00797 0.00032 0.00250 -0.00104 28 10 C 1S -0.00962 0.02064 0.02216 0.02576 0.00318 29 1PX -0.05053 -0.02386 -0.00260 -0.03995 -0.04036 30 1PY 0.02064 -0.02133 -0.03419 -0.01728 0.01377 31 1PZ 0.04081 0.00388 -0.01847 0.01480 0.03563 32 11 C 1S 0.19351 -0.02065 -0.01700 0.00058 -0.00793 33 1PX -0.63017 0.02482 0.00706 0.03171 0.02749 34 1PY 0.10221 0.02121 0.00283 0.00105 -0.00146 35 1PZ 0.40476 0.00479 0.02837 0.00698 -0.02898 36 12 H 1S 0.01221 0.56855 0.15571 -0.72469 0.29260 37 13 H 1S -0.01946 -0.02028 0.01547 -0.00810 0.01021 38 14 H 1S 0.02990 0.04962 0.05378 0.04207 0.00459 39 15 O 1S 0.00526 0.00124 -0.00298 0.00372 0.00729 40 1PX -0.12219 -0.00193 0.00077 -0.00514 -0.00550 41 1PY 0.03877 -0.00024 -0.00257 0.00037 0.00301 42 1PZ 0.06149 -0.00032 0.00248 -0.00072 -0.00449 43 16 H 1S -0.01337 -0.00802 -0.00829 -0.01248 -0.00224 44 17 H 1S 0.01175 -0.01861 -0.01214 -0.01788 -0.00424 45 18 O 1S -0.00749 0.00017 -0.00031 0.00072 0.00109 46 1PX -0.08093 0.00248 -0.00794 0.00397 0.01407 47 1PY -0.04751 0.00156 -0.00421 0.00400 0.00945 48 1PZ 0.00666 -0.00272 0.00902 -0.00708 -0.01842 49 19 S 1S 0.08589 0.00148 -0.00296 0.00471 0.00833 50 1PX 0.12177 -0.00450 0.01492 -0.01163 -0.03039 51 1PY 0.00028 -0.00120 0.00638 -0.00576 -0.01352 52 1PZ -0.01196 0.00604 -0.01592 0.01639 0.03702 53 1D 0 -0.00628 0.00195 -0.00341 0.00370 0.00856 54 1D+1 0.02725 -0.00018 0.00256 -0.00042 -0.00331 55 1D-1 -0.00546 0.00061 0.00099 -0.00017 -0.00088 56 1D+2 0.03615 -0.00017 -0.00159 0.00055 0.00201 57 1D-2 -0.00877 -0.00069 0.00127 -0.00124 -0.00285 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX -0.04917 0.99536 23 1PY -0.04586 0.04715 1.00997 24 1PZ -0.01860 0.02842 0.00839 0.94450 25 7 H 1S -0.00223 -0.00556 -0.00039 0.00942 0.84886 26 8 H 1S -0.01806 0.00109 -0.01916 0.00554 0.01092 27 9 H 1S 0.04822 -0.01000 0.06792 -0.02656 0.00440 28 10 C 1S 0.00401 -0.00257 0.00221 0.00682 0.55877 29 1PX -0.00462 -0.01867 0.00593 0.02890 0.56212 30 1PY -0.00664 0.01116 -0.00885 -0.01993 -0.02353 31 1PZ -0.00044 0.01546 -0.00683 -0.02510 0.57722 32 11 C 1S 0.02298 0.01427 0.00158 0.03880 0.00270 33 1PX -0.02730 -0.08979 0.03190 0.06595 -0.00412 34 1PY 0.00059 0.00818 -0.00129 -0.00481 0.01367 35 1PZ -0.01017 0.07838 -0.03584 -0.14626 0.00087 36 12 H 1S -0.01514 -0.00912 -0.00467 -0.00854 -0.00252 37 13 H 1S 0.57063 -0.51607 -0.58340 -0.17869 0.00040 38 14 H 1S -0.00618 -0.00082 -0.00319 -0.01711 0.04374 39 15 O 1S -0.00009 0.00229 -0.00112 -0.00403 -0.00464 40 1PX 0.00040 -0.03476 0.01513 0.05323 0.00144 41 1PY 0.00045 0.01107 -0.00444 -0.01549 0.02004 42 1PZ 0.00025 0.01701 -0.00712 -0.02502 0.01919 43 16 H 1S -0.00146 0.00131 -0.00038 -0.00525 -0.00751 44 17 H 1S 0.00476 0.00734 0.00024 0.00048 0.00081 45 18 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00090 46 1PX -0.00048 -0.02005 0.00823 0.02960 -0.00678 47 1PY -0.00053 -0.01249 0.00504 0.01720 -0.01132 48 1PZ 0.00026 -0.00169 0.00097 0.00349 0.01287 49 19 S 1S 0.00047 0.02374 -0.01007 -0.03486 0.00875 50 1PX 0.00030 0.02633 -0.01094 -0.03995 0.01089 51 1PY -0.00002 -0.00123 0.00071 0.00257 0.02903 52 1PZ -0.00053 -0.00302 0.00063 0.00187 -0.02566 53 1D 0 -0.00034 -0.00109 0.00029 0.00066 -0.00407 54 1D+1 -0.00014 0.00549 -0.00249 -0.00895 0.00027 55 1D-1 -0.00012 -0.00172 0.00071 0.00229 -0.00514 56 1D+2 0.00034 0.01154 -0.00471 -0.01647 -0.00270 57 1D-2 0.00021 -0.00291 0.00138 0.00480 0.00490 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S -0.01430 0.85648 28 10 C 1S -0.00661 -0.01191 1.13724 29 1PX 0.00682 0.00790 0.02253 0.94307 30 1PY 0.00661 0.00937 0.05716 0.01816 1.02695 31 1PZ 0.00303 -0.00448 0.02814 0.13029 -0.08675 32 11 C 1S 0.00514 -0.00788 -0.02318 -0.03346 0.02342 33 1PX -0.00780 0.01117 -0.01405 -0.11947 0.06548 34 1PY 0.00104 -0.00523 -0.01744 -0.00633 -0.00394 35 1PZ -0.00092 0.00350 0.01248 0.15288 -0.10852 36 12 H 1S -0.01189 0.01118 -0.00669 0.00791 0.00630 37 13 H 1S -0.01123 -0.01421 0.00551 -0.00639 -0.00395 38 14 H 1S 0.00075 -0.00295 0.00277 0.01473 -0.01759 39 15 O 1S 0.00004 -0.00056 -0.01139 0.02866 -0.02297 40 1PX -0.00169 0.00040 -0.03893 -0.17747 0.11824 41 1PY 0.00041 -0.00031 0.02449 0.10679 -0.04940 42 1PZ 0.00058 -0.00065 0.00833 0.09369 -0.06167 43 16 H 1S -0.00377 0.01966 0.55509 -0.08535 0.68777 44 17 H 1S -0.00011 0.00896 0.00981 0.01175 -0.00682 45 18 O 1S -0.00015 0.00001 0.00034 -0.00594 0.00286 46 1PX -0.00011 0.00014 -0.00482 -0.03751 0.02489 47 1PY -0.00068 -0.00018 -0.01181 -0.03247 0.01529 48 1PZ -0.00016 0.00044 0.00887 -0.00538 0.00592 49 19 S 1S 0.00096 -0.00044 0.01169 0.07356 -0.04440 50 1PX -0.00041 -0.00037 0.01065 0.06069 -0.04108 51 1PY 0.00010 0.00068 0.02514 0.02415 -0.00831 52 1PZ -0.00030 -0.00110 -0.02261 -0.02361 0.00311 53 1D 0 -0.00001 -0.00022 -0.00349 0.00220 -0.00270 54 1D+1 0.00004 0.00001 0.00166 0.01007 -0.00697 55 1D-1 -0.00017 -0.00018 -0.00497 -0.00399 -0.00032 56 1D+2 0.00045 -0.00023 0.00039 0.03885 -0.02658 57 1D-2 -0.00026 0.00003 0.00200 -0.00600 0.00382 31 32 33 34 35 31 1PZ 0.99426 32 11 C 1S 0.01484 1.12810 33 1PX 0.10369 0.06622 1.09155 34 1PY -0.01563 -0.01406 0.02404 1.17043 35 1PZ -0.18469 0.00522 -0.04984 0.00384 1.13955 36 12 H 1S -0.00304 -0.01037 0.01188 -0.00639 -0.00030 37 13 H 1S 0.00063 -0.00756 0.01169 -0.00004 0.00518 38 14 H 1S -0.00336 0.55226 0.42004 0.58000 0.36521 39 15 O 1S -0.03817 0.00553 0.02032 -0.00704 -0.02768 40 1PX 0.16991 0.02732 0.02067 0.00234 -0.02779 41 1PY -0.09128 0.00672 0.02513 0.00714 -0.05281 42 1PZ -0.08994 -0.03295 -0.03611 -0.01368 0.02107 43 16 H 1S -0.42331 0.00817 0.00533 0.00575 0.00087 44 17 H 1S -0.00248 0.54998 0.15240 -0.76330 0.22534 45 18 O 1S 0.00386 0.00455 0.00623 0.00836 0.00178 46 1PX 0.03678 0.04214 0.06755 0.01192 -0.09570 47 1PY 0.01789 0.02123 0.02699 0.00970 -0.00587 48 1PZ 0.01607 -0.03165 -0.06536 0.00866 0.09641 49 19 S 1S -0.07139 0.00720 0.04954 -0.00151 -0.09192 50 1PX -0.06096 -0.08622 -0.13802 -0.01878 0.22359 51 1PY -0.00673 -0.02480 -0.05856 0.02597 0.08459 52 1PZ -0.01212 0.08998 0.18386 0.02040 -0.21976 53 1D 0 -0.00446 0.01897 0.04271 0.00924 -0.04027 54 1D+1 -0.01091 -0.02114 -0.03081 -0.00584 0.05026 55 1D-1 -0.00744 -0.00265 -0.00745 0.01322 0.01581 56 1D+2 -0.03674 0.00147 0.01088 0.00191 -0.03632 57 1D-2 0.00663 0.00124 -0.00360 -0.00195 0.00391 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S -0.01463 0.85745 38 14 H 1S 0.00397 0.01036 0.82667 39 15 O 1S -0.00042 0.00042 -0.00150 1.88458 40 1PX 0.00199 -0.00070 0.02364 -0.02677 1.62491 41 1PY -0.00047 -0.00024 -0.00633 0.23190 0.03954 42 1PZ -0.00117 -0.00014 -0.02035 -0.02734 0.05817 43 16 H 1S 0.00937 -0.00076 -0.00054 0.00261 -0.00582 44 17 H 1S 0.01874 -0.00416 0.01238 0.00535 0.00528 45 18 O 1S 0.00030 0.00012 0.01078 0.04428 0.05041 46 1PX 0.00007 0.00017 0.01889 0.06042 -0.21590 47 1PY 0.00016 0.00063 0.02370 -0.02126 0.05479 48 1PZ 0.00064 -0.00057 0.00457 0.09448 0.13751 49 19 S 1S -0.00078 0.00024 -0.00990 0.05177 -0.00126 50 1PX -0.00230 -0.00076 -0.02304 -0.09431 0.51492 51 1PY 0.00004 -0.00052 0.01307 0.32838 0.23710 52 1PZ 0.00005 0.00165 0.04236 -0.05472 -0.08898 53 1D 0 0.00012 0.00043 0.01324 -0.05773 -0.06237 54 1D+1 -0.00026 0.00018 -0.00723 -0.00184 0.01610 55 1D-1 0.00013 0.00010 0.00990 0.01010 0.03648 56 1D+2 -0.00053 -0.00016 -0.01099 -0.10843 -0.17070 57 1D-2 0.00017 -0.00015 0.00105 -0.02686 0.23767 41 42 43 44 45 41 1PY 1.42176 42 1PZ -0.02545 1.71419 43 16 H 1S 0.00635 0.00620 0.85258 44 17 H 1S -0.01566 0.00177 0.00391 0.82641 45 18 O 1S -0.02950 0.09246 0.00157 -0.00052 1.87481 46 1PX -0.14273 0.08237 0.00316 0.00118 -0.03760 47 1PY 0.16834 0.22621 0.00017 0.00497 -0.20954 48 1PZ -0.10617 -0.01908 0.00098 -0.00637 -0.15356 49 19 S 1S -0.19468 -0.05898 0.00404 0.00026 0.06760 50 1PX 0.33462 -0.07657 -0.00706 -0.00516 -0.07443 51 1PY -0.58806 0.12020 0.01109 -0.01604 -0.26674 52 1PZ 0.23610 0.47510 0.00285 0.01194 -0.23406 53 1D 0 0.17560 -0.04813 -0.00212 -0.00095 -0.01484 54 1D+1 0.01287 -0.02531 -0.00049 -0.00014 0.01266 55 1D-1 0.01689 0.33395 0.00259 -0.00662 0.09040 56 1D+2 0.26605 -0.14802 -0.00554 -0.00793 -0.08107 57 1D-2 0.14683 -0.01244 -0.00051 0.00133 0.01679 46 47 48 49 50 46 1PX 1.64451 47 1PY -0.00406 1.47312 48 1PZ 0.01985 -0.12109 1.62945 49 19 S 1S -0.03183 0.19265 0.06869 1.87478 50 1PX 0.55282 -0.23765 -0.21462 0.17424 0.83042 51 1PY -0.14462 -0.13962 -0.52482 -0.04286 -0.00242 52 1PZ -0.17595 -0.64948 0.03015 0.20073 0.05603 53 1D 0 -0.01623 0.12960 -0.23904 0.06423 0.04173 54 1D+1 -0.13603 0.04431 0.01979 0.01020 -0.04242 55 1D-1 0.11441 0.25623 0.10040 -0.08726 -0.04794 56 1D+2 -0.15192 -0.01892 -0.32532 0.14928 0.06200 57 1D-2 -0.24011 0.07572 0.06046 0.01051 0.01128 51 52 53 54 55 51 1PY 0.77143 52 1PZ -0.03132 0.85478 53 1D 0 -0.03853 -0.00507 0.07087 54 1D+1 -0.00054 -0.03346 0.00069 0.01594 55 1D-1 -0.06830 -0.07515 -0.01265 -0.00265 0.12720 56 1D+2 -0.04496 0.11826 0.09564 0.00714 -0.08189 57 1D-2 -0.04446 -0.00009 0.00809 0.02259 0.00371 56 57 56 1D+2 0.18491 57 1D-2 0.01160 0.07814 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10591 2 1PX 0.00000 1.06236 3 1PY 0.00000 0.00000 0.98570 4 1PZ 0.00000 0.00000 0.00000 1.05509 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10926 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96207 7 1PY 0.00000 1.04599 8 1PZ 0.00000 0.00000 0.96196 9 3 C 1S 0.00000 0.00000 0.00000 1.08720 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00768 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98692 12 1PZ 0.00000 1.06009 13 4 C 1S 0.00000 0.00000 1.09041 14 1PX 0.00000 0.00000 0.00000 0.90026 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93294 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.88483 17 5 C 1S 0.00000 1.11259 18 1PX 0.00000 0.00000 1.01257 19 1PY 0.00000 0.00000 0.00000 1.06605 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05182 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX 0.00000 0.99536 23 1PY 0.00000 0.00000 1.00997 24 1PZ 0.00000 0.00000 0.00000 0.94450 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84640 27 9 H 1S 0.00000 0.85648 28 10 C 1S 0.00000 0.00000 1.13724 29 1PX 0.00000 0.00000 0.00000 0.94307 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02695 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.99426 32 11 C 1S 0.00000 1.12810 33 1PX 0.00000 0.00000 1.09155 34 1PY 0.00000 0.00000 0.00000 1.17043 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.13955 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S 0.00000 0.85745 38 14 H 1S 0.00000 0.00000 0.82667 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62491 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42176 42 1PZ 0.00000 1.71419 43 16 H 1S 0.00000 0.00000 0.85258 44 17 H 1S 0.00000 0.00000 0.00000 0.82641 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.64451 47 1PY 0.00000 1.47312 48 1PZ 0.00000 0.00000 1.62945 49 19 S 1S 0.00000 0.00000 0.00000 1.87478 50 1PX 0.00000 0.00000 0.00000 0.00000 0.83042 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.77143 52 1PZ 0.00000 0.85478 53 1D 0 0.00000 0.00000 0.07087 54 1D+1 0.00000 0.00000 0.00000 0.01594 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.12720 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.18491 57 1D-2 0.00000 0.07814 Gross orbital populations: 1 1 1 C 1S 1.10591 2 1PX 1.06236 3 1PY 0.98570 4 1PZ 1.05509 5 2 C 1S 1.10926 6 1PX 0.96207 7 1PY 1.04599 8 1PZ 0.96196 9 3 C 1S 1.08720 10 1PX 1.00768 11 1PY 0.98692 12 1PZ 1.06009 13 4 C 1S 1.09041 14 1PX 0.90026 15 1PY 0.93294 16 1PZ 0.88483 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06605 20 1PZ 1.05182 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00997 24 1PZ 0.94450 25 7 H 1S 0.84886 26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94307 30 1PY 1.02695 31 1PZ 0.99426 32 11 C 1S 1.12810 33 1PX 1.09155 34 1PY 1.17043 35 1PZ 1.13955 36 12 H 1S 0.83822 37 13 H 1S 0.85745 38 14 H 1S 0.82667 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42176 42 1PZ 1.71419 43 16 H 1S 0.85258 44 17 H 1S 0.82641 45 18 O 1S 1.87481 46 1PX 1.64451 47 1PY 1.47312 48 1PZ 1.62945 49 19 S 1S 1.87478 50 1PX 0.83042 51 1PY 0.77143 52 1PZ 0.85478 53 1D 0 0.07087 54 1D+1 0.01594 55 1D-1 0.12720 56 1D+2 0.18491 57 1D-2 0.07814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209051 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243017 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058298 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826673 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645446 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852580 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621893 19 S 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808469 Mulliken charges: 1 1 C -0.209051 2 C -0.079285 3 C -0.141894 4 C 0.191567 5 C -0.243017 6 C -0.058298 7 H 0.151138 8 H 0.153602 9 H 0.143518 10 C -0.101513 11 C -0.529628 12 H 0.161784 13 H 0.142547 14 H 0.173327 15 O -0.645446 16 H 0.147420 17 H 0.173591 18 O -0.621893 19 S 1.191531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055448 2 C 0.064233 3 C -0.141894 4 C 0.191567 5 C -0.081233 6 C 0.084249 10 C 0.197044 11 C -0.182710 15 O -0.645446 18 O -0.621893 19 S 1.191531 APT charges: 1 1 C -0.388832 2 C 0.002272 3 C -0.389286 4 C 0.421805 5 C -0.377287 6 C 0.092188 7 H 0.133652 8 H 0.194628 9 H 0.161266 10 C 0.035361 11 C -0.820313 12 H 0.181020 13 H 0.172865 14 H 0.186405 15 O -0.518876 16 H 0.187670 17 H 0.226169 18 O -0.584846 19 S 1.084129 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194204 2 C 0.163538 3 C -0.389286 4 C 0.421805 5 C -0.196267 6 C 0.265053 10 C 0.356684 11 C -0.407739 15 O -0.518876 18 O -0.584846 19 S 1.084129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8930 N-N= 3.410620499779D+02 E-N=-6.107043095479D+02 KE=-3.438851730474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910244 2 O -1.097430 -1.073336 3 O -1.081541 -0.901469 4 O -1.015897 -1.014812 5 O -0.989764 -1.004420 6 O -0.902934 -0.910539 7 O -0.846320 -0.860950 8 O -0.773030 -0.778208 9 O -0.746391 -0.663241 10 O -0.713353 -0.678522 11 O -0.633002 -0.623531 12 O -0.610603 -0.581180 13 O -0.591271 -0.608800 14 O -0.564090 -0.457026 15 O -0.542227 -0.411856 16 O -0.534580 -0.438540 17 O -0.527143 -0.524045 18 O -0.517156 -0.439409 19 O -0.510289 -0.510903 20 O -0.496219 -0.483939 21 O -0.478661 -0.444150 22 O -0.454123 -0.442670 23 O -0.439601 -0.332749 24 O -0.433486 -0.429634 25 O -0.424430 -0.287694 26 O -0.399856 -0.381538 27 O -0.378278 -0.372103 28 O -0.341874 -0.293103 29 O -0.310621 -0.335648 30 V -0.035467 -0.293177 31 V -0.008135 -0.172469 32 V 0.022676 -0.138744 33 V 0.031841 -0.272285 34 V 0.045121 -0.197337 35 V 0.093211 -0.224265 36 V 0.104193 -0.046679 37 V 0.140925 -0.216701 38 V 0.143112 -0.210924 39 V 0.158658 -0.229719 40 V 0.169284 -0.198195 41 V 0.181690 -0.213873 42 V 0.187316 -0.207648 43 V 0.193706 -0.211953 44 V 0.206815 -0.223419 45 V 0.208170 -0.236793 46 V 0.212831 -0.253326 47 V 0.214351 -0.248319 48 V 0.214707 -0.242274 49 V 0.223195 -0.221079 50 V 0.224977 -0.220827 51 V 0.226759 -0.233532 52 V 0.233132 -0.242237 53 V 0.284572 -0.064572 54 V 0.294010 -0.120917 55 V 0.300051 -0.096020 56 V 0.305201 -0.103162 57 V 0.335979 -0.038826 Total kinetic energy from orbitals=-3.438851730474D+01 Exact polarizability: 132.262 0.515 127.162 18.905 -2.747 59.994 Approx polarizability: 99.473 5.276 124.267 19.028 1.583 50.910 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 --- -333.5431 -1.3641 -0.6477 -0.0264 0.3125 0.8739 Low frequencies --- 1.7884 63.4718 84.1236 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2445563 16.0811085 44.7148592 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 -- -333.5431 63.4717 84.1236 Red. masses -- 7.0653 7.4402 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7177 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 17 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 18 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 19 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 4 5 6 A A A Frequencies -- 115.1400 176.7731 224.0204 Red. masses -- 6.5558 8.9274 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6420 1.3611 19.2416 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 18 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 19 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 7 8 9 A A A Frequencies -- 242.6924 295.1916 304.7167 Red. masses -- 3.9086 14.1873 9.0961 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1963 60.1562 71.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 17 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 18 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 19 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 10 11 12 A A A Frequencies -- 348.7827 420.3138 434.7330 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2716 2.7066 9.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 17 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 18 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 19 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.0493 490.0979 558.0268 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1127 0.6699 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 17 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 18 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 19 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 702.8749 711.0953 747.8093 Red. masses -- 1.1925 2.2613 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6064 0.2226 5.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 17 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 18 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 812.5982 821.9251 853.9980 Red. masses -- 1.2638 5.8123 2.9232 Frc consts -- 0.4917 2.3134 1.2561 IR Inten -- 41.5111 3.1837 32.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 18 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 22 23 24 A A A Frequencies -- 894.0859 898.2641 948.7409 Red. masses -- 2.8678 1.9792 1.5131 Frc consts -- 1.3507 0.9409 0.8024 IR Inten -- 59.2681 44.1675 4.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 8 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 17 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 18 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 19 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9920 962.0437 985.2737 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9133 2.9375 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 17 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 18 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4686 1054.7832 1106.1964 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2683 6.1904 5.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 17 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 18 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 19 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2162 1185.7612 1194.5103 Red. masses -- 1.3588 13.5004 1.0618 Frc consts -- 1.0907 11.1838 0.8926 IR Inten -- 6.2898 185.3561 2.8640 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 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 -0.07 -0.31 0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 14 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 17 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 18 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 19 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1272.7781 1307.3452 1322.7606 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4090 25.6472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 1359.2602 1382.5837 1446.7237 Red. masses -- 1.8925 1.9371 6.5338 Frc consts -- 2.0601 2.1817 8.0573 IR Inten -- 5.7101 10.9785 22.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 17 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 1575.2479 1650.1320 1661.8531 Red. masses -- 8.4144 9.6651 9.8385 Frc consts -- 12.3019 15.5058 16.0090 IR Inten -- 116.1951 76.1640 9.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 17 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5515 2708.0662 2717.0967 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1707 39.7838 50.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 2744.2748 2747.3624 2756.1462 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8551 53.2106 80.6158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 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 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 2761.7801 2765.5201 2775.9055 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2949 203.1120 125.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -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 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 17 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.827592226.030452619.85270 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 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): 1.65751 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.66 254.34 322.32 (Kelvin) 349.18 424.71 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.11 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.51 2266.43 2374.17 2391.03 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 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= 0.137727 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 0.721277D-44 -44.141898 -101.640476 Total V=0 0.373731D+17 16.572559 38.159726 Vib (Bot) 0.934024D-58 -58.029642 -133.618188 Vib (Bot) 1 0.325211D+01 0.512165 1.179304 Vib (Bot) 2 0.244650D+01 0.388546 0.894660 Vib (Bot) 3 0.177682D+01 0.249643 0.574825 Vib (Bot) 4 0.113746D+01 0.055937 0.128799 Vib (Bot) 5 0.881472D+00 -0.054791 -0.126162 Vib (Bot) 6 0.806944D+00 -0.093157 -0.214501 Vib (Bot) 7 0.645981D+00 -0.189780 -0.436985 Vib (Bot) 8 0.622443D+00 -0.205900 -0.474103 Vib (Bot) 9 0.529399D+00 -0.276217 -0.636013 Vib (Bot) 10 0.417658D+00 -0.379180 -0.873093 Vib (Bot) 11 0.399311D+00 -0.398689 -0.918015 Vib (Bot) 12 0.383347D+00 -0.416408 -0.958814 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083872 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276341 Vib (V=0) 0.483966D+03 2.684814 6.182014 Vib (V=0) 1 0.379032D+01 0.578676 1.332451 Vib (V=0) 2 0.299708D+01 0.476698 1.097637 Vib (V=0) 3 0.234583D+01 0.370296 0.852639 Vib (V=0) 4 0.174250D+01 0.241174 0.555324 Vib (V=0) 5 0.151341D+01 0.179956 0.414363 Vib (V=0) 6 0.144929D+01 0.161156 0.371076 Vib (V=0) 7 0.131688D+01 0.119546 0.275265 Vib (V=0) 8 0.129840D+01 0.113407 0.261129 Vib (V=0) 9 0.122819D+01 0.089266 0.205543 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000084 -0.000001189 0.000000105 2 6 -0.000000730 0.000000298 -0.000000994 3 6 0.000002684 -0.000002749 0.000000717 4 6 0.000002656 0.000001167 0.000003469 5 6 -0.000000967 0.000000478 -0.000000583 6 6 0.000001060 0.000000777 0.000000241 7 1 0.000000327 -0.000000054 -0.000000117 8 1 0.000000089 0.000000023 -0.000000070 9 1 0.000000175 0.000000070 -0.000000253 10 6 -0.000003387 0.000000290 0.000001450 11 6 -0.000004279 -0.000000190 -0.000003095 12 1 -0.000000318 -0.000000149 0.000000396 13 1 -0.000000106 -0.000000044 0.000000163 14 1 0.000000284 0.000000345 -0.000000438 15 8 -0.000001910 0.000003990 0.000000702 16 1 0.000000630 0.000000836 -0.000000761 17 1 0.000000386 -0.000000429 -0.000000655 18 8 -0.000001287 -0.000000547 0.000001105 19 16 0.000004605 -0.000002923 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001578 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 0.000005186 RMS 0.000001411 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06439 0.07426 0.08135 0.08681 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 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28420 Eigenvalues --- 0.31183 0.40347 0.41841 0.44152 0.46895 Eigenvalues --- 0.49350 0.60786 0.64173 0.67701 0.70873 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.70901 0.30532 -0.29619 -0.25693 0.23905 R14 R19 A29 R9 D30 1 -0.17502 0.14837 -0.13241 0.12584 -0.11688 Angle between quadratic step and forces= 70.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08157 0.00000 0.00000 -0.00004 -0.00004 4.08153 R15 3.97408 0.00000 0.00000 0.00004 0.00004 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A21 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74814 0.00000 0.00000 0.00004 0.00004 1.74819 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98700 0.00000 0.00000 -0.00002 -0.00002 1.98698 A28 2.11821 0.00000 0.00000 -0.00004 -0.00004 2.11817 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00157 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 -3.13798 0.00000 0.00000 0.00003 0.00003 -3.13795 D7 3.13264 0.00000 0.00000 0.00003 0.00003 3.13267 D8 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00373 D9 0.03417 0.00000 0.00000 -0.00004 -0.00004 0.03413 D10 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D11 -3.11813 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D12 -0.09943 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D13 -0.02049 0.00000 0.00000 0.00007 0.00007 -0.02041 D14 2.99641 0.00000 0.00000 0.00008 0.00008 2.99649 D15 -3.03850 0.00000 0.00000 0.00005 0.00005 -3.03844 D16 -0.02160 0.00000 0.00000 0.00007 0.00007 -0.02154 D17 2.89225 0.00000 0.00000 -0.00001 -0.00001 2.89224 D18 -1.97938 0.00000 0.00000 -0.00005 -0.00005 -1.97943 D19 -0.10918 0.00000 0.00000 0.00001 0.00001 -0.10917 D20 -0.37591 0.00000 0.00000 0.00001 0.00001 -0.37590 D21 1.03565 0.00000 0.00000 -0.00003 -0.00003 1.03562 D22 2.90585 0.00000 0.00000 0.00003 0.00003 2.90588 D23 -0.00301 0.00000 0.00000 -0.00005 -0.00005 -0.00306 D24 3.14006 0.00000 0.00000 -0.00006 -0.00006 3.14000 D25 -3.02138 0.00000 0.00000 -0.00007 -0.00007 -3.02145 D26 0.12168 0.00000 0.00000 -0.00007 -0.00007 0.12161 D27 0.47123 0.00000 0.00000 -0.00004 -0.00004 0.47120 D28 -3.06048 0.00000 0.00000 -0.00004 -0.00004 -3.06052 D29 -2.79860 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D30 -0.04713 0.00000 0.00000 -0.00003 -0.00003 -0.04716 D31 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D34 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D35 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D36 -2.87511 0.00000 0.00000 0.00002 0.00002 -2.87509 D37 2.34448 0.00000 0.00000 0.00004 0.00004 2.34451 D38 1.78151 0.00000 0.00000 0.00004 0.00004 1.78155 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.696965D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9641 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5028 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4498 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5222 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6474 -DE/DX = 0.0 ! ! A21 A(3,10,16) 122.2075 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3654 -DE/DX = 0.0 ! ! A23 A(15,10,16) 100.1613 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,17) 121.3445 -DE/DX = 0.0 ! ! A26 A(14,11,17) 112.4716 -DE/DX = 0.0 ! ! A27 A(7,15,19) 113.8465 -DE/DX = 0.0 ! ! A28 A(10,15,19) 121.3645 -DE/DX = 0.0 ! ! A29 A(15,19,18) 130.4709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3379 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1022 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7929 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4871 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.958 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6971 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1737 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6815 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.093 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2378 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7137 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4101 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -6.2553 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.538 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3382 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 166.493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1722 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9122 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1125 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9718 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 26.9997 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -175.3526 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.348 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -2.7002 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8431 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2449 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4463 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -39.9533 -DE/DX = 0.0 ! ! D36 D(16,10,15,19) -164.7318 -DE/DX = 0.0 ! ! D37 D(7,15,19,18) 134.3286 -DE/DX = 0.0 ! ! D38 D(10,15,19,18) 102.0729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||DA _endoTS||0,1|C,2.7804858863,0.0975979321,0.7901998244|C,1.9580357458,1 .1401828122,0.527966161|C,0.7903427691,0.9970320614,-0.3360950933|C,0. 499550652,-0.3244633536,-0.88533995|C,1.4160510811,-1.4117830529,-0.55 20522182|C,2.5001137343,-1.2102088263,0.233793412|H,-0.8316942168,2.08 16587672,-1.2853735477|H,3.6595743374,0.2039641725,1.4220517127|H,2.14 52990262,2.1295948076,0.9461851216|C,-0.0823230803,2.0378791255,-0.502 5902175|C,-0.666766476,-0.5805200466,-1.5656124023|H,1.1900149374,-2.3 943295245,-0.9652575047|H,3.188051881,-2.0207871993,0.4747282445|H,-1. 2153066689,0.1864973897,-2.099694128|O,-1.7445886845,1.1634625468,0.44 33787739|H,-0.0004262722,2.9565304329,0.0656226891|H,-0.9124823671,-1. 5783417718,-1.9065272847|O,-1.8442718174,-1.3590912192,1.1178720974|S, -2.0654544675,-0.2407230535,0.2614603097||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0054083|RMSD=1.486e-009|RMSF=1.578e-006|ZeroPoint=0.13199 74|Thermal=0.1421915|Dipole=0.1893478,0.5602469,-0.972485|DipoleDeriv= -0.3800161,0.1688537,-0.0080273,0.0694006,-0.5260932,-0.0014217,-0.060 024,-0.0003169,-0.2603878,0.1488393,-0.3114752,0.038199,-0.0491036,-0. 0916736,-0.0613962,0.1140254,-0.1954918,-0.0503501,-0.2961326,0.323429 5,0.0692088,0.175873,-0.6952406,0.0097195,0.0163005,0.0762188,-0.17648 42,0.7836431,0.3501973,0.0875521,-0.2815245,0.2735336,-0.1649482,0.190 9715,0.1772722,0.2082378,-0.506881,-0.2553703,-0.1153964,0.1598004,-0. 2266134,0.0404685,-0.1741756,-0.2319502,-0.3983677,-0.0448783,0.207706 ,0.0135891,0.1543011,0.2792641,0.117091,0.0471426,0.2399559,0.0421777, 0.1305838,-0.0790452,0.0402592,-0.0241171,0.1191069,-0.0342299,0.04286 15,-0.1746091,0.1512662,0.2912428,-0.017961,0.053397,0.0490129,0.08580 71,0.0029171,0.1037265,-0.0307144,0.2068351,0.099131,0.0605821,-0.0125 53,0.0670667,0.2415722,0.0506763,-0.0031407,0.0713482,0.1430949,0.2399 593,-0.4170406,-0.1234601,-0.0396394,-0.045787,-0.0786344,-0.2217888,0 .1027671,-0.088088,-1.1780865,-0.3792183,0.0885952,0.0030526,-0.455984 6,-0.0139758,0.1911912,0.0542529,-0.8268681,0.0947937,0.0253404,-0.024 9027,0.0190979,0.2731419,0.0791247,-0.0259108,0.0622376,0.1751251,0.21 76206,-0.0686384,0.0150096,-0.163193,0.1708533,-0.0667229,0.0143525,-0 .0327202,0.1301202,0.2412754,0.0458153,0.056668,-0.0733932,0.0595992,- 0.1122085,-0.038016,-0.0511169,0.2583412,-0.4148852,0.2365045,-0.04880 31,0.3072926,-0.5083777,-0.0136152,0.261041,-0.2039672,-0.6333641,0.09 83031,0.0080531,-0.0123931,-0.0067903,0.3145432,0.0247965,-0.002382,0. 1261754,0.1501642,0.1843778,0.0563221,0.0180668,0.0892866,0.2709652,0. 1313381,-0.0140154,0.0286129,0.2231639,-0.1672759,0.1770531,-0.1414642 ,-0.5750501,-0.7910614,0.2588008,0.3825062,0.4835581,-0.7962015,0.4584 087,-0.1310867,0.0064573,0.1185753,1.2523817,-0.1677932,-0.8246572,-0. 5015064,1.541596|Polar=131.8731056,-0.8931682,127.1024616,19.6282116,3 .3286339,60.4426766|HyperPolar=83.4700947,154.9764588,-10.2039112,129. 1036406,307.4325364,64.1911734,-80.7585595,-201.9774791,-29.3213786,10 8.8430203|PG=C01 [X(C8H8O2S1)]|NImag=1||0.51271288,-0.16849783,0.68657 334,0.20940580,0.04084295,0.28903729,-0.23240481,0.18294744,-0.0653779 9,0.52705762,0.22674487,-0.32999734,0.07709889,-0.18859517,0.67128297, -0.05303055,0.04708831,-0.08225072,0.21145869,0.02688978,0.29336608,-0 .04267119,0.04547499,-0.02121049,-0.17831192,-0.03825312,-0.08853910,0 .56680309,0.02481438,-0.01127878,0.01159084,-0.03470215,-0.05540849,-0 .02664538,-0.14757014,0.66375750,-0.02595545,0.02526878,-0.00434695,-0 .09231545,-0.02484321,-0.13723625,0.21421267,0.07590903,0.31051136,-0. 00878891,0.02143040,0.00332661,0.00435557,-0.02876421,-0.00877638,-0.0 8841685,-0.00352724,-0.01676587,0.62405242,0.00413098,-0.01418168,-0.0 0045318,-0.02938173,-0.00644799,-0.02080032,-0.04892960,-0.21125531,-0 .06744014,-0.02285376,0.58565394,-0.00218132,0.01011694,-0.00207384,-0 .00899555,-0.02316741,-0.00781772,-0.02881759,-0.04184783,-0.09786301, 0.26093986,0.08838937,0.33706773,-0.00521141,-0.05715023,-0.02461263,- 0.02168722,0.00993476,-0.01141847,0.01977831,0.00505355,0.01059087,-0. 11844485,0.08525076,-0.01334008,0.60205744,-0.02948918,-0.00423867,-0. 02288618,0.00700301,-0.00981161,0.00218437,0.00864217,-0.03826655,-0.0 0551145,0.09164047,-0.18694558,0.03402766,-0.01558245,0.51231714,-0.01 587336,-0.04239859,-0.01615959,-0.01311718,0.00430208,-0.00786658,0.01 069298,-0.01046492,0.01164092,-0.00578866,0.02743948,-0.06772799,0.305 66460,0.09040137,0.36475798,-0.07751941,-0.00996553,-0.00969104,0.0232 7434,0.00589371,0.01355683,-0.01496712,0.00794489,-0.00532962,-0.05322 841,0.02600341,-0.03080419,-0.34898479,-0.07033437,-0.21366588,0.58656 493,-0.06019237,-0.23060615,-0.08601276,0.03706702,-0.06896375,0.00368 044,-0.01382579,0.00353855,-0.00657032,0.00175488,0.01501398,0.0045874 2,-0.02453374,-0.08667324,-0.02279734,-0.01117183,0.53629111,-0.024125 49,-0.05254115,-0.09810167,0.02214576,-0.01690183,0.01602258,-0.011292 47,0.00691515,-0.00900173,-0.03935948,0.02120962,-0.01452400,-0.201113 83,-0.05494899,-0.20935080,0.29793204,0.10266577,0.36979513,-0.0002810 9,0.00033126,0.00017795,0.00200502,0.00232470,-0.00348006,-0.02228327, 0.01546760,-0.01815718,-0.00197642,-0.00070526,0.00037130,0.00014063,- 0.00035678,0.00001836,-0.00013682,-0.00009028,-0.00029953,0.14335296,0 .00026671,0.00051683,0.00037923,0.00303103,-0.00124392,-0.00148707,0.0 2007284,-0.00069519,0.01555651,-0.00017800,-0.00233523,0.00055745,0.00 009712,0.00004447,-0.00014212,-0.00015376,-0.00003447,-0.00020921,-0.0 1478519,0.04526685,0.00086005,-0.00194441,-0.00030129,-0.00467192,-0.0 0029879,0.00200045,-0.00679883,-0.00254535,-0.00205860,0.00452759,0.00 330114,0.00178662,-0.00116922,0.00062611,-0.00090185,0.00078083,0.0013 4439,0.00114581,0.11706277,-0.00945021,0.15164675,-0.15742160,-0.01573 171,-0.08421955,-0.02611609,0.01127962,-0.01817757,0.00194972,0.001830 08,-0.00350363,-0.00007168,0.00001255,-0.00005560,0.00080865,-0.000038 97,-0.00066009,-0.00694668,-0.01029233,-0.01200449,-0.00033240,-0.0001 0470,0.00008941,0.18842585,-0.01560854,-0.03608792,-0.00927920,0.02238 837,-0.00153332,0.01340894,0.00236441,-0.00143822,-0.00112640,-0.00005 478,0.00000028,-0.00005621,0.00003142,-0.00278642,-0.00118144,-0.02132 034,-0.01150879,-0.01969352,-0.00007402,-0.00011838,0.00006729,0.01235 257,0.05402578,-0.08402465,-0.00953210,-0.10124829,-0.01519474,0.00586 734,-0.00327796,-0.00337269,-0.00099084,0.00508914,-0.00025511,-0.0002 5371,-0.00000078,-0.00062045,-0.00130784,0.00098000,-0.01514662,-0.012 04264,-0.00726773,0.00028251,0.00020161,-0.00041609,0.11672316,0.01726 706,0.10748006,0.00307292,0.01952055,0.00325002,-0.04160542,-0.0304025 7,-0.00843149,-0.01036592,-0.02050611,-0.01778757,-0.00160688,0.001048 49,-0.00228608,0.00038638,-0.00019471,0.00030167,0.00111004,0.00211346 ,-0.00428004,0.00002957,-0.00007045,0.00004770,-0.00063618,0.00046519, 0.00127213,0.05202647,0.00738813,-0.03819677,-0.00780247,-0.02990493,- 0.18603425,-0.06262980,-0.00901618,-0.00695282,-0.01024216,-0.00036209 ,0.00121592,-0.00051555,0.00069855,0.00011517,0.00063472,0.00223294,-0 .00182943,-0.00139967,0.00006908,-0.00001781,-0.00011769,0.00038182,-0 .00025650,0.00081898,0.02858725,0.23188165,-0.00032333,0.00006916,0.00 643157,-0.00807216,-0.06295076,-0.06611039,-0.01471876,-0.01725136,-0. 00882491,-0.00259798,-0.00011035,0.00013119,0.00028989,0.00012559,0.00 024592,-0.00396408,-0.00114647,0.00501605,0.00007653,-0.00002596,-0.00 004203,0.00123543,0.00089491,-0.00117894,0.02859577,0.08071387,0.06606 771,0.00334599,-0.01892387,-0.00413278,-0.05599640,0.02940454,-0.03377 965,-0.19757801,0.15116617,-0.03521569,0.03839955,0.04017884,0.0328577 3,-0.00927637,0.00537651,-0.00792640,0.00828930,0.01069935,0.00835754, -0.11680810,0.00808785,-0.10499815,-0.00054085,0.00031567,-0.00023330, -0.00147599,-0.00057583,-0.00094379,0.36796226,-0.00247659,0.00788887, 0.00006087,0.02462193,-0.00497165,0.01654606,0.20756531,-0.30594680,0. 03519035,0.00741772,-0.05322673,-0.01392796,0.00288669,-0.00454316,0.0 0090590,-0.00319905,-0.00389093,-0.00306120,0.00394362,-0.03434202,0.0 0718552,0.00016233,0.00005880,-0.00010555,-0.00045102,0.00053880,-0.00 042783,-0.22116898,0.58630052,-0.00393253,0.00305222,0.00008611,-0.017 74859,0.01290550,-0.00256224,-0.04848096,0.05563517,-0.06831636,-0.003 81368,-0.01654593,-0.00132725,0.00160646,-0.00342608,0.00340466,-0.001 95692,-0.00318109,-0.00218846,-0.09283025,0.00398223,-0.13201946,0.000 13631,0.00037525,0.00011792,-0.00101285,0.00038277,-0.00092268,0.17593 954,0.03787724,0.29582333,0.00312332,-0.01716128,-0.00332645,-0.011390 82,0.00494154,-0.00916514,0.00807969,-0.06999867,-0.01657422,-0.303666 84,-0.04584232,-0.14285171,-0.05769639,0.02756414,-0.03706938,0.011948 24,0.01603073,0.01171642,0.00101533,0.00146070,-0.00434203,0.00013635, 0.00005240,0.00054671,-0.00002129,0.00042582,0.00042451,-0.04474933,0. 00698761,0.01163444,0.47266715,-0.00086429,0.00087133,-0.00036180,0.00 121712,-0.00272998,-0.00098668,-0.02704674,-0.01588528,-0.02161824,-0. 06670603,-0.08233424,-0.03689296,0.02181183,0.00381885,0.01072709,0.00 214485,-0.00282823,0.00005395,0.00024064,-0.00210172,-0.00022026,0.000 10836,0.00004156,0.00020097,-0.00063717,-0.00014790,-0.00039868,-0.002 41177,-0.00624422,-0.00352470,0.04065203,0.44959445,-0.00064020,0.0015 7417,0.00033680,0.00083175,-0.00193306,0.00231356,-0.02075717,-0.01002 524,-0.00680262,-0.20036814,-0.04454558,-0.17189543,-0.02232821,0.0060 3667,-0.00277818,-0.00122705,-0.00036614,0.00047530,-0.00042726,-0.000 37349,0.00089123,0.00026835,0.00007282,-0.00018651,-0.00006218,0.00007 409,-0.00024927,0.00989087,-0.00032089,-0.00557806,0.30087739,0.042341 56,0.31798502,0.00040853,0.00081740,-0.00482458,0.00002787,0.00015410, 0.00004345,-0.00079518,0.00123559,-0.00152342,0.00374678,0.01861719,0. 00277898,-0.04389853,-0.03488099,-0.01113266,-0.01130029,-0.02327017,- 0.01795952,0.00000390,-0.00003905,0.00001457,-0.00012737,-0.00041287,0 .00000599,-0.00028230,-0.00011506,0.00039771,-0.00001322,0.00042012,0. 00029465,-0.00165893,0.00065548,0.00001324,0.05555529,0.00038761,0.001 23287,-0.00143877,0.00066873,0.00025148,0.00043882,0.00120813,-0.00104 751,0.00026720,0.00853907,-0.03408636,-0.00526970,-0.03503423,-0.18505 616,-0.06201525,-0.01247820,-0.00983990,-0.01279737,0.00002013,0.00000 631,0.00009828,-0.00013503,-0.00003891,-0.00001561,-0.00018513,-0.0002 3667,0.00005511,0.00007820,-0.00039900,-0.00036406,0.00008662,-0.00119 199,0.00019941,0.03687358,0.22956627,-0.00490503,-0.00154022,0.0041336 0,-0.00000369,0.00014215,0.00002209,-0.00115975,0.00060909,0.00117471, -0.00079995,0.00140305,0.00682336,-0.01076261,-0.06206134,-0.06490754, -0.01506204,-0.01983660,-0.00944300,0.00006971,0.00002711,0.00002282,0 .00007830,-0.00019612,-0.00030845,0.00038467,0.00010599,-0.00063978,0. 00024470,0.00011772,-0.00017175,0.00005782,0.00041327,-0.00085421,0.03 210553,0.08034511,0.06531421,0.00485769,0.00315105,-0.00064694,0.00038 806,-0.00045136,-0.00130654,0.00010227,-0.00057446,0.00006900,0.000278 58,0.00131084,-0.00506452,-0.02684889,0.01791613,-0.01727192,-0.110309 51,0.08552921,-0.02178483,0.00001047,0.00002871,-0.00003826,0.00047067 ,-0.00059685,0.00022975,-0.00004176,-0.00011045,0.00030262,-0.00032997 ,0.00005173,0.00017421,0.00002984,0.00004877,0.00014962,-0.00114176,-0 .00056756,0.00062950,0.13261136,0.01469635,-0.03559702,-0.00194916,-0. 00061131,-0.00213391,-0.00160205,-0.00020846,0.00051776,-0.00003503,0. 00126444,-0.00055834,-0.00161984,0.00618362,0.00310859,0.00311557,0.08 567550,-0.13654110,0.03210410,0.00000862,-0.00005298,0.00003337,-0.000 10787,-0.00045946,-0.00016724,0.00019264,-0.00038183,0.00017162,0.0001 8666,-0.00001951,0.00007197,-0.00089062,0.00021657,0.00007444,-0.00069 559,0.00081686,0.00042530,-0.10587935,0.17115474,0.00252439,-0.0097075 3,0.00622743,-0.00127183,-0.00157455,0.00073063,0.00013522,0.00009115, -0.00001569,-0.00529779,-0.00179347,0.00449788,-0.02067801,0.01127840, -0.00454645,-0.02157932,0.03189614,-0.04901033,-0.00000703,0.00001785, 0.00002155,0.00036765,-0.00051044,-0.00000933,0.00039459,-0.00003607,- 0.00028551,0.00016981,0.00002064,-0.00025017,0.00021931,0.00042846,-0. 00055778,0.00061948,0.00049340,-0.00178620,0.04451888,-0.03053127,0.04 501704,-0.00017183,0.00133551,0.00017052,0.00097225,-0.00024487,0.0007 8210,-0.00318644,0.00313689,0.00075741,-0.02929147,0.01484130,-0.02394 710,0.00129591,-0.00103959,-0.00301743,-0.00119304,-0.00076756,-0.0009 6918,0.00035323,-0.00047500,0.00045616,-0.00002686,-0.00001649,-0.0000 5832,-0.00000829,-0.00006989,0.00001878,0.00314341,-0.00124786,-0.0018 3712,-0.07340052,0.06597543,-0.04668864,0.00009568,-0.00007306,-0.0000 2334,-0.00029475,0.00001089,0.00015943,0.10005585,0.00034994,-0.000761 37,0.00000355,-0.00081070,0.00012572,-0.00036202,0.00094696,-0.0017006 1,-0.00005794,0.00630478,0.00510317,0.00355309,-0.00151605,0.00033547, -0.00060434,0.00026013,0.00095145,0.00049962,0.00027592,0.00050238,0.0 0033925,-0.00000701,0.00000760,-0.00001657,0.00004340,0.00007622,0.000 02745,-0.00257042,-0.00058923,-0.00089698,0.06807289,-0.12967824,0.065 09806,-0.00002263,-0.00004968,-0.00001841,0.00008612,-0.00011228,-0.00 001859,-0.08015583,0.14673409,0.00027686,-0.00146861,-0.00008166,-0.00 115561,0.00052419,-0.00062713,0.00228588,-0.00387818,-0.00205827,-0.01 249952,0.01307014,-0.00487302,-0.00458023,-0.00026614,0.00253520,0.000 82576,0.00117354,0.00102429,0.00030442,-0.00037216,0.00001987,-0.00004 218,-0.00001071,-0.00001024,0.00005455,-0.00000858,-0.00000557,-0.0046 5512,-0.00037678,0.00041983,-0.05909622,0.06744374,-0.07764204,0.00000 394,0.00001376,0.00003705,0.00024782,0.00010368,-0.00039538,0.06729718 ,-0.07834443,0.09430224,-0.00304050,0.01034206,0.00094827,0.00991401,- 0.00373233,0.00781500,-0.03524337,0.03685749,0.00328458,-0.02457784,-0 .01291950,-0.01514881,0.00713315,-0.00381409,0.00496828,-0.00498183,-0 .00713663,-0.00537371,-0.00470724,-0.00449902,0.01046564,0.00044706,0. 00008203,0.00011075,0.00002883,0.00023529,-0.00019236,0.03677025,-0.00 404365,-0.01073102,0.03434096,0.00331974,-0.00867909,-0.00000883,-0.00 023223,-0.00013974,0.00007325,-0.00000844,-0.00007993,-0.00292768,0.00 096982,0.00299431,0.03002141,-0.00328567,0.01143749,0.00122824,0.01134 449,-0.00342937,0.00793724,-0.02485362,0.03869165,-0.00182619,-0.02709 500,-0.01705221,-0.02083917,0.00909059,-0.00453161,0.00592179,-0.00549 581,-0.00850593,-0.00618162,-0.00370820,-0.00416918,0.01031059,0.00022 721,-0.00000192,0.00008465,-0.00000060,-0.00025745,-0.00022331,0.04975 004,-0.00478832,-0.01545157,0.04084617,-0.00377885,-0.02133860,-0.0001 1980,-0.00012625,0.00002563,-0.00019319,0.00028906,-0.00010991,-0.0021 6358,-0.00025784,0.00378589,0.04848632,0.39497142,0.00105187,-0.003606 42,-0.00014426,-0.00415147,0.00134228,-0.00267881,0.01237992,-0.015199 67,0.00106617,0.00799218,0.00560421,0.00441731,-0.00170259,0.00102795, -0.00107471,0.00177132,0.00199708,0.00165073,0.00454356,0.00518751,-0. 01068731,-0.00015852,-0.00005827,-0.00023370,0.00016355,-0.00029535,-0 .00021967,-0.01150295,0.00504341,-0.00323281,-0.00695552,-0.00694103,- 0.00076922,0.00005434,0.00015547,-0.00000664,-0.00014153,0.00022520,-0 .00005047,0.00047038,0.00014067,-0.00054804,0.00173041,0.04744431,0.03 891910,0.00014824,-0.00055255,-0.00003605,-0.00213480,0.00083865,0.001 21813,0.00309575,0.02101851,0.00733259,0.00123825,0.00207854,-0.004116 87,-0.00044163,0.00056489,0.00034593,0.00021082,0.00029881,0.00034045, 0.00060208,-0.01089199,-0.01353861,0.00009219,0.00004174,-0.00014627,- 0.00058952,0.00020818,-0.00046382,-0.03879741,-0.01550648,-0.00579803, -0.00041876,-0.00037381,0.00031140,0.00001827,0.00011450,-0.00015489,0 .00002500,-0.00000377,-0.00004188,0.00010674,0.00019700,-0.00010880,-0 .00107179,-0.00125476,-0.00052412,0.03855027,-0.00060611,0.00047821,-0 .00015415,0.00097608,-0.00119076,0.00151616,0.00937968,-0.03234430,-0. 01269580,0.00203713,-0.00146021,-0.00267364,-0.00001475,-0.00039662,0. 00046367,-0.00025533,-0.00045864,-0.00026359,-0.00197563,-0.00055675,- 0.00698651,0.00019531,0.00010728,0.00001049,0.00047638,0.00024835,0.00 019650,-0.01345162,-0.17029327,-0.08247840,0.00107466,0.00021625,0.000 09556,0.00009780,-0.00008980,-0.00010519,0.00005884,-0.00004401,-0.000 03209,-0.00015219,0.00022462,-0.00008756,-0.00153253,-0.00277422,-0.00 054030,0.00429652,0.20823582,-0.00047767,0.00091344,-0.00007899,0.0022 5894,0.00075777,-0.00053324,-0.00164322,-0.00089036,0.00425358,-0.0038 2035,-0.00186492,0.00284086,0.00064487,-0.00017567,-0.00011818,-0.0003 4431,-0.00060723,-0.00050697,-0.00919639,-0.01599371,-0.00893911,-0.00 004451,-0.00000293,0.00022005,-0.00037251,0.00018717,0.00017635,-0.002 94174,-0.08635629,-0.09093543,0.00176089,0.00007094,-0.00058158,-0.000 07140,-0.00006718,0.00012026,-0.00001243,-0.00003981,0.00003447,-0.000 30326,0.00019814,0.00020268,-0.00154867,-0.00101430,0.00078279,0.01527 357,0.10289508,0.09224226,-0.00020158,0.00037285,0.00013765,0.00025182 ,-0.00063998,0.00009229,-0.00117786,0.00202688,-0.00403345,-0.01398505 ,-0.02732635,-0.01617986,-0.00169905,-0.00077442,0.00105536,-0.0000950 5,-0.00053298,-0.00021693,0.00009971,-0.00000876,0.00013411,0.00000518 ,0.00000614,-0.00002922,-0.00004355,-0.00002608,-0.00018933,0.00135827 ,0.00009137,-0.00018347,-0.04278959,-0.03714860,-0.01208752,-0.0006235 6,0.00055189,-0.00046902,0.00006072,0.00013233,-0.00014798,0.00507851, 0.00968830,-0.00006980,-0.00153068,-0.00071568,0.00073208,-0.00014226, -0.00017713,0.00006314,0.05545211,-0.00006448,0.00029169,0.00006003,0. 00031047,-0.00015129,0.00016205,-0.00087723,0.00104689,-0.00056931,-0. 01539421,-0.00981456,-0.01079190,0.00033267,-0.00030651,0.00062276,-0. 00005185,-0.00064110,-0.00024054,0.00018468,0.00004080,0.00031339,-0.0 0004711,-0.00002658,-0.00004336,-0.00002359,-0.00004775,-0.00002809,0. 00079624,-0.00005308,-0.00031826,-0.03924431,-0.19828043,-0.05453402,0 .00040998,0.00033112,0.00022696,-0.00004803,0.00016548,-0.00002670,0.0 0066464,-0.02269154,-0.00126886,-0.00081002,-0.00025675,0.00028619,-0. 00004868,-0.00023372,-0.00020764,0.05104016,0.23161581,0.00013694,0.00 000331,-0.00010503,-0.00001881,0.00006035,-0.00020600,-0.00288825,-0.0 0253438,0.00343355,-0.01218179,-0.01604061,-0.00471972,0.00055804,0.00 025758,-0.00252571,0.00006242,-0.00006612,-0.00002631,-0.00006024,-0.0 0010162,-0.00003058,-0.00006156,-0.00001477,0.00000975,-0.00011974,-0. 00007396,0.00012516,-0.00127539,0.00008785,0.00027006,-0.01463227,-0.0 5420365,-0.05357872,-0.00053038,0.00022554,0.00022781,-0.00015949,-0.0 0000479,0.00021086,-0.00130495,0.00712443,0.00645937,0.00163966,0.0013 7508,-0.00063926,0.00023575,0.00015957,-0.00018703,0.02817601,0.070007 80,0.05667885,-0.00017375,0.00038062,0.00034094,0.00030770,-0.00031626 ,0.00015992,-0.00115344,0.00084298,0.00003527,-0.00321449,-0.00012431, -0.00140844,0.00022172,-0.00082141,0.00155859,-0.00025664,-0.00067890, -0.00055036,0.00015556,-0.00009283,0.00033176,0.00002030,-0.00000527,- 0.00014392,0.00004809,0.00000660,-0.00008658,0.00126000,0.00065046,-0. 00014216,0.00757664,-0.00271250,-0.00006708,0.00038554,0.00021388,-0.0 0032016,0.00003632,0.00017917,-0.00015460,-0.00074284,0.00024681,0.001 22647,0.00099729,-0.01190003,-0.00035320,0.00006978,-0.00018334,-0.000 38057,-0.00031998,0.00001480,0.00004116,0.01813971,-0.00061073,-0.0003 7605,-0.00054911,0.00012947,0.00035185,0.00000869,0.00015604,-0.002410 67,0.00001612,0.00529268,0.00053814,0.00500611,-0.00086260,0.00158379, -0.00129109,0.00048073,0.00060636,0.00049096,-0.00019926,0.00024065,-0 .00044640,0.00032826,0.00006481,0.00031462,0.00005551,0.00012886,0.000 02514,-0.00289509,-0.00032340,0.00094720,-0.00997805,0.00161900,0.0064 4533,-0.00045855,-0.00070756,0.00011643,0.00009693,-0.00037207,0.00012 548,0.00002159,0.00051819,-0.00158364,0.00878144,-0.02095420,0.0186667 0,0.00012769,0.00039460,0.00000124,-0.00040778,-0.00156003,-0.00004177 ,-0.05071485,0.33469937,0.00029371,0.00030447,0.00058208,-0.00021517,- 0.00006327,-0.00006358,0.00037632,0.00118746,0.00014391,-0.00442009,0. 00020053,-0.00422428,0.00149862,-0.00100345,0.00120546,-0.00035845,-0. 00073260,-0.00046701,0.00032273,-0.00018352,0.00016072,-0.00022995,-0. 00005437,-0.00034425,0.00001489,-0.00020401,-0.00018016,0.00033144,0.0 0021596,-0.00032386,0.00880078,0.00288006,-0.00974762,-0.00001782,0.00 027282,-0.00006409,-0.00015085,0.00037745,-0.00015847,0.00000517,-0.00 030780,0.00083855,-0.00532273,-0.00844133,-0.00196138,-0.00004928,-0.0 0042822,-0.00024272,-0.00013167,0.00051659,0.00076893,0.03619990,-0.23 022647,0.18137883,0.00021828,0.00187996,0.00032017,0.00109329,-0.00011 660,0.00098026,-0.00366051,0.00548811,0.00087886,-0.02480441,-0.005393 78,-0.00175180,0.00236820,-0.00138040,0.00091533,-0.00147915,-0.001001 59,-0.00116288,-0.00124382,-0.00174688,0.00078653,-0.00013666,-0.00001 086,0.00005444,-0.00002549,-0.00005310,0.00021155,0.00504096,-0.006705 73,-0.00131814,-0.00312027,0.00172678,0.00098810,-0.00039248,-0.000036 60,0.00023031,0.00002238,-0.00012543,0.00015005,0.00014168,-0.00235884 ,0.00669138,-0.04163949,-0.07896320,-0.00539870,-0.00056078,-0.0002435 6,0.00115498,0.00030178,0.00285626,0.00238268,-0.02335911,0.05065963,- 0.03695072,0.09123633,0.00291795,-0.00797112,-0.00037740,-0.00770072,0 .00203546,-0.00534845,0.01477060,-0.02292046,0.00033013,0.01925284,0.0 1217063,0.01136511,-0.00667903,0.00223347,-0.00364102,0.00379038,0.005 92131,0.00430061,-0.00097198,-0.00095104,-0.00160934,-0.00041301,-0.00 004930,-0.00029078,-0.00003116,0.00015470,0.00028361,-0.03404200,-0.00 515524,0.01095685,-0.02507930,-0.01117697,0.01142458,0.00073394,0.0006 6534,-0.00019987,0.00014294,0.00000345,-0.00001146,0.00041908,0.001261 59,0.00155087,-0.07034699,-0.37450912,-0.06048069,-0.00115276,-0.00006 247,0.00219611,0.00384827,0.00057169,-0.00622009,0.06501430,-0.3140398 5,0.23568790,0.03552713,0.71181966,0.00091982,-0.00649386,-0.00194216, -0.00438487,0.00184249,-0.00322445,0.00959587,-0.01966868,-0.00079018, 0.03995901,0.00923475,0.01948451,-0.00852619,0.00562076,-0.00681093,0. 00419901,0.00601286,0.00475815,0.00122904,0.00243053,-0.00230028,0.000 25882,0.00009789,0.00058591,-0.00012685,0.00040767,0.00046481,-0.02018 834,0.00132570,0.00770659,-0.04202763,0.00058745,0.00922023,-0.0002717 6,-0.00059695,0.00030529,0.00025556,-0.00075356,0.00032613,0.00803283, 0.00364323,-0.01959838,0.01325994,-0.00268971,-0.02459096,-0.00007898, 0.00110830,0.00125003,0.00334750,-0.00416715,-0.00616646,-0.03628827,0 .20197893,-0.16730609,0.03084096,-0.19991823,0.18863165||-0.00000008,0 .00000119,-0.00000011,0.00000073,-0.00000030,0.00000099,-0.00000268,0. 00000275,-0.00000072,-0.00000266,-0.00000117,-0.00000347,0.00000097,-0 .00000048,0.00000058,-0.00000106,-0.00000078,-0.00000024,-0.00000033,0 .00000005,0.00000012,-0.00000009,-0.00000002,0.00000007,-0.00000018,-0 .00000007,0.00000025,0.00000339,-0.00000029,-0.00000145,0.00000428,0.0 0000019,0.00000309,0.00000032,0.00000015,-0.00000040,0.00000011,0.0000 0004,-0.00000016,-0.00000028,-0.00000035,0.00000044,0.00000191,-0.0000 0399,-0.00000070,-0.00000063,-0.00000084,0.00000076,-0.00000039,0.0000 0043,0.00000065,0.00000129,0.00000055,-0.00000110,-0.00000461,0.000002 92,0.00000138|||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:51:45 2018.